************************************************************************ *************** Dalton - An Electronic Structure Program *************** ************************************************************************ This is output from DALTON release Dalton2017.alpha (2017) ( Web site: http://daltonprogram.org ) ---------------------------------------------------------------------------- NOTE: Dalton is an experimental code for the evaluation of molecular properties using (MC)SCF, DFT, CI, and CC wave functions. The authors accept no responsibility for the performance of the code or for the correctness of the results. The code (in whole or part) is provided under a licence and is not to be reproduced for further distribution without the written permission of the authors or their representatives. See the home page "http://daltonprogram.org" for further information. If results obtained with this code are published, the appropriate citations would be both of: K. Aidas, C. Angeli, K. L. Bak, V. Bakken, R. Bast, L. Boman, O. Christiansen, R. Cimiraglia, S. Coriani, P. Dahle, E. K. Dalskov, U. Ekstroem, T. Enevoldsen, J. J. Eriksen, P. Ettenhuber, B. Fernandez, L. Ferrighi, H. Fliegl, L. Frediani, K. Hald, A. Halkier, C. Haettig, H. Heiberg, T. Helgaker, A. C. Hennum, H. Hettema, E. Hjertenaes, S. Hoest, I.-M. Hoeyvik, M. F. Iozzi, B. Jansik, H. J. Aa. Jensen, D. Jonsson, P. Joergensen, J. Kauczor, S. Kirpekar, T. Kjaergaard, W. Klopper, S. Knecht, R. Kobayashi, H. Koch, J. Kongsted, A. Krapp, K. Kristensen, A. Ligabue, O. B. Lutnaes, J. I. Melo, K. V. Mikkelsen, R. H. Myhre, C. Neiss, C. B. Nielsen, P. Norman, J. Olsen, J. M. H. Olsen, A. Osted, M. J. Packer, F. Pawlowski, T. B. Pedersen, P. F. Provasi, S. Reine, Z. Rinkevicius, T. A. Ruden, K. Ruud, V. Rybkin, P. Salek, C. C. M. Samson, A. Sanchez de Meras, T. Saue, S. P. A. Sauer, B. Schimmelpfennig, K. Sneskov, A. H. Steindal, K. O. Sylvester-Hvid, P. R. Taylor, A. M. Teale, E. I. Tellgren, D. P. Tew, A. J. Thorvaldsen, L. Thoegersen, O. Vahtras, M. A. Watson, D. J. D. Wilson, M. Ziolkowski and H. Agren, "The Dalton quantum chemistry program system", WIREs Comput. Mol. Sci. 2014, 4:269–284 (doi: 10.1002/wcms.1172) and Dalton, a Molecular Electronic Structure Program, Release Dalton2017.alpha (2017), see http://daltonprogram.org ---------------------------------------------------------------------------- Authors in alphabetical order (major contribution(s) in parenthesis): Kestutis Aidas, Vilnius University, Lithuania (QM/MM) Celestino Angeli, University of Ferrara, Italy (NEVPT2) Keld L. Bak, UNI-C, Denmark (AOSOPPA, non-adiabatic coupling, magnetic properties) Vebjoern Bakken, University of Oslo, Norway (DALTON; geometry optimizer, symmetry detection) Radovan Bast, UiT The Arctic U. of Norway, Norway (DALTON installation and execution frameworks) Pablo Baudin, University of Valencia, Spain (Cholesky excitation energies) Linus Boman, NTNU, Norway (Cholesky decomposition and subsystems) Ove Christiansen, Aarhus University, Denmark (CC module) Renzo Cimiraglia, University of Ferrara, Italy (NEVPT2) Sonia Coriani, University of Trieste, Italy (CC module, MCD in RESPONS) Janusz Cukras, University of Trieste, Italy (MChD in RESPONS) Paal Dahle, University of Oslo, Norway (Parallelization) Erik K. Dalskov, UNI-C, Denmark (SOPPA) Thomas Enevoldsen, Univ. of Southern Denmark, Denmark (SOPPA) Janus J. Eriksen, Aarhus University, Denmark (Polarizable embedding model, TDA) Rasmus Faber, University of Copenhagen, Denmark (Vib.avg. NMR with SOPPA, parallel AO-SOPPA) Berta Fernandez, U. of Santiago de Compostela, Spain (doublet spin, ESR in RESPONS) Lara Ferrighi, Aarhus University, Denmark (PCM Cubic response) Heike Fliegl, University of Oslo, Norway (CCSD(R12)) Luca Frediani, UiT The Arctic U. of Norway, Norway (PCM) Bin Gao, UiT The Arctic U. of Norway, Norway (Gen1Int library) Christof Haettig, Ruhr-University Bochum, Germany (CC module) Kasper Hald, Aarhus University, Denmark (CC module) Asger Halkier, Aarhus University, Denmark (CC module) Frederik Beyer Hansen, University of Copenhagen, Denmark (Parallel AO-SOPPA) Erik D. Hedegaard, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM) Hanne Heiberg, University of Oslo, Norway (geometry analysis, selected one-electron integrals) Trygve Helgaker, University of Oslo, Norway (DALTON; ABACUS, ERI, DFT modules, London, and much more) Alf Christian Hennum, University of Oslo, Norway (Parity violation) Hinne Hettema, University of Auckland, New Zealand (quadratic response in RESPONS; SIRIUS supersymmetry) Eirik Hjertenaes, NTNU, Norway (Cholesky decomposition) Pi A. B. Haase, University of Copenhagen, Denmark (Triplet AO-SOPPA) Maria Francesca Iozzi, University of Oslo, Norway (RPA) Brano Jansik Technical Univ. of Ostrava Czech Rep. (DFT cubic response) Hans Joergen Aa. Jensen, Univ. of Southern Denmark, Denmark (DALTON; SIRIUS, RESPONS, ABACUS modules, London, and much more) Dan Jonsson, UiT The Arctic U. of Norway, Norway (cubic response in RESPONS module) Poul Joergensen, Aarhus University, Denmark (RESPONS, ABACUS, and CC modules) Maciej Kaminski, University of Warsaw, Poland (CPPh in RESPONS) Joanna Kauczor, Linkoeping University, Sweden (Complex polarization propagator (CPP) module) Sheela Kirpekar, Univ. of Southern Denmark, Denmark (Mass-velocity & Darwin integrals) Wim Klopper, KIT Karlsruhe, Germany (R12 code in CC, SIRIUS, and ABACUS modules) Stefan Knecht, ETH Zurich, Switzerland (Parallel CI and MCSCF) Rika Kobayashi, Australian National Univ., Australia (DIIS in CC, London in MCSCF) Henrik Koch, NTNU, Norway (CC module, Cholesky decomposition) Jacob Kongsted, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM) Andrea Ligabue, University of Modena, Italy (CTOCD, AOSOPPA) Nanna H. List Univ. of Southern Denmark, Denmark (Polarizable embedding model) Ola B. Lutnaes, University of Oslo, Norway (DFT Hessian) Juan I. Melo, University of Buenos Aires, Argentina (LRESC, Relativistic Effects on NMR Shieldings) Kurt V. Mikkelsen, University of Copenhagen, Denmark (MC-SCRF and QM/MM) Rolf H. Myhre, NTNU, Norway (Cholesky, subsystems and ECC2) Christian Neiss, Univ. Erlangen-Nuernberg, Germany (CCSD(R12)) Christian B. Nielsen, University of Copenhagen, Denmark (QM/MM) Patrick Norman, Linkoeping University, Sweden (Cubic response and complex frequency response in RESPONS) Jeppe Olsen, Aarhus University, Denmark (SIRIUS CI/density modules) Jogvan Magnus H. Olsen, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM) Anders Osted, Copenhagen University, Denmark (QM/MM) Martin J. Packer, University of Sheffield, UK (SOPPA) Filip Pawlowski, Kazimierz Wielki University, Poland (CC3) Morten N. Pedersen, Univ. of Southern Denmark, Denmark (Polarizable embedding model) Thomas B. Pedersen, University of Oslo, Norway (Cholesky decomposition) Patricio F. Provasi, University of Northeastern, Argentina (Analysis of coupling constants in localized orbitals) Zilvinas Rinkevicius, KTH Stockholm, Sweden (open-shell DFT, ESR) Elias Rudberg, KTH Stockholm, Sweden (DFT grid and basis info) Torgeir A. Ruden, University of Oslo, Norway (Numerical derivatives in ABACUS) Kenneth Ruud, UiT The Arctic U. of Norway, Norway (DALTON; ABACUS magnetic properties and much more) Pawel Salek, KTH Stockholm, Sweden (DALTON; DFT code) Claire C. M. Samson University of Karlsruhe Germany (Boys localization, r12 integrals in ERI) Alfredo Sanchez de Meras, University of Valencia, Spain (CC module, Cholesky decomposition) Trond Saue, Paul Sabatier University, France (direct Fock matrix construction) Stephan P. A. Sauer, University of Copenhagen, Denmark (SOPPA(CCSD), SOPPA prop., AOSOPPA, vibrational g-factors) Bernd Schimmelpfennig, Forschungszentrum Karlsruhe, Germany (AMFI module) Kristian Sneskov, Aarhus University, Denmark (Polarizable embedding model, QM/MM) Arnfinn H. Steindal, UiT The Arctic U. of Norway, Norway (parallel QM/MM, Polarizable embedding model) Casper Steinmann, Univ. of Southern Denmark, Denmark (QFIT, Polarizable embedding model) K. O. Sylvester-Hvid, University of Copenhagen, Denmark (MC-SCRF) Peter R. Taylor, VLSCI/Univ. of Melbourne, Australia (Symmetry handling ABACUS, integral transformation) Andrew M. Teale, University of Nottingham, England (DFT-AC, DFT-D) David P. Tew, University of Bristol, England (CCSD(R12)) Olav Vahtras, KTH Stockholm, Sweden (triplet response, spin-orbit, ESR, TDDFT, open-shell DFT) David J. Wilson, La Trobe University, Australia (DFT Hessian and DFT magnetizabilities) Hans Agren, KTH Stockholm, Sweden (SIRIUS module, RESPONS, MC-SCRF solvation model) -------------------------------------------------------------------------------- Date and time (Linux) : Wed Oct 9 09:17:21 2019 Host name : nazare014.cluster * Work memory size : 6400000000 = 47.684 gigabytes. * Directories for basis set searches: 1) /home/CEISAM/jacquemin-d/TITOU/N2/TZ-FC 2) /home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis Compilation information ----------------------- Who compiled | blondel-a Host | jaws.cluster System | Linux-3.10.0-862.9.1.el7.x86_64 CMake generator | Unix Makefiles Processor | x86_64 64-bit integers | ON MPI | OFF Fortran compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/ifort Fortran compiler version | ifort (IFORT) 18.0.3 20180410 C compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/icc C compiler version | icc (ICC) 18.0.3 20180410 C++ compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/icpc C++ compiler version | icpc (ICC) 18.0.3 20180410 Static linking | ON Last Git revision | 9303ffee678b31bc7478a34c517e03bc6fdd0083 Git branch | master Configuration time | 2018-07-26 15:11:23.544354 Content of the .dal input file ---------------------------------- **DALTON INPUT .RUN WAVE FUNCTIONS **INTEGRALS .DIPLEN .DEROVL .DERHAM **WAVE FUNCTIONS .CC *CC INP .CC2 .CCSD .CC3 .FREEZE 2 0 *CCEXCI .NCCEXCI 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 **END OF DALTON INPUT Content of the .mol file ---------------------------- BASIS cc-pVTZ N2/Scan Dalton Run w/o symmetry AtomTypes=1 Charge=0 Cartesian Charge=7.0 Atoms=2 N 0.0000000 0.0000000000 0.000 N 0.00000000 0.0000000000 1.100 ******************************************************************* *********** 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 0.32 seconds Total CPU time used in HERMIT: 0.34 seconds Total wall time used in HERMIT: 0.09 seconds .----------------------------------. | End of Integral Section (HERMIT) | `----------------------------------' .--------------------------------------------. | Starting in Wave Function Section (SIRIUS) | `--------------------------------------------' NCCEXCI for singlet: 3 3 3 3 3 3 3 3 NCCEXCI for triplet: 3 3 3 3 3 3 3 3 *** Output from Huckel module : Using EWMO model: F Using EHT model: T Number of Huckel orbitals each symmetry: 3 1 1 0 3 1 1 0 Huckel EHT eigenvalues for symmetry : 1 -16.162949 -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 09:17:21 2019 Host name : nazare014.cluster Title lines from ".mol" input file: N2/Scan Dalton Run w/o symmetry Print level on unit LUPRI = 2 is 0 Print level on unit LUW4 = 2 is 5 @ (Integral direct) CC calculation. @ This is a combination run starting with @ a restricted, closed shell Hartree-Fock calculation Initial molecular orbitals are obtained according to ".MOSTART EHT " input option Wave function specification ============================ For the specification of the Coupled Cluster: see later. @ Wave function type --- CC --- @ Number of closed shell electrons 14 @ Number of electrons in active shells 0 @ Total charge of the molecule 0 @ Spin multiplicity and 2 M_S 1 0 @ Total number of symmetries 8 (point group: D2h) @ Reference state symmetry 1 (irrep name : Ag ) Orbital specifications ====================== @ Abelian symmetry species All | 1 2 3 4 5 6 7 8 @ | Ag B3u B2u B1g B1u B2g B3g Au --- | --- --- --- --- --- --- --- --- @ Total number of orbitals 70 | 16 8 8 3 16 8 8 3 @ Number of basis functions 70 | 16 8 8 3 16 8 8 3 ** Automatic occupation of RHF orbitals ** -- Initial occupation of symmetries is determined from extended Huckel guess. -- Initial occupation of symmetries is : @ Occupied SCF orbitals 7 | 2 1 1 0 2 0 1 0 Maximum number of Fock iterations 0 Maximum number of DIIS iterations 60 Maximum number of QC-SCF iterations 60 Threshold for SCF convergence 1.00D-06 Changes of defaults for CC: --------------------------- -Iterative triple excitations included -Implicit frozen core calculation -Excitation energies calculated *********************************************** ***** DIIS acceleration of SCF iterations ***** *********************************************** C1-DIIS algorithm; max error vectors = 8 Automatic occupation of symmetries with 14 electrons. Iter Total energy Error norm Delta(E) SCF occupation ----------------------------------------------------------------------------- Calculating AOSUPINT (Precalculated AO two-electron integrals are transformed to P-supermatrix elements. Threshold for discarding integrals : 1.00D-12 ) @ 1 -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 : 0.148 0.030 .-----------------------------------. | --- 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 09:17:22 2019 Host name : nazare014.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 : 0.19 seconds Total wall time used in SIRIUS : 0.04 seconds Date and time (Linux) : Wed Oct 9 09:17:22 2019 Host name : nazare014.cluster NOTE: 1 informational messages have been issued. Check output, result, and error files for "INFO". NOTE: 1 warnings have been issued. Check output, result, and error files for "WARNING". .---------------------------------------. | End of Wave Function Section (SIRIUS) | `---------------------------------------' .------------------------------------------. | Starting in Coupled Cluster Section (CC) | `------------------------------------------' ******************************************************************************* ******************************************************************************* * * * * * START OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* I am freezing! Freezing HF-orbital 1 of symmetry 1 and with orbital energy -15.8292 Freezing HF-orbital 36 of symmetry 5 and with orbital energy -15.5172 In total frozen-core per symmetry-class: 1 0 0 0 1 0 0 0 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 54 Number of t2 amplitudes : 6861 Total number of amplitudes in ccsd : 6915 Iter. 1: Coupled cluster MP2 energy : -106.2156351379281460 Iter. 1: Coupled cluster CC2 energy : -106.2156277921879450 Iter. 2: Coupled cluster CC2 energy : -106.2165402406788814 Iter. 3: Coupled cluster CC2 energy : -106.2166057313533400 Iter. 4: Coupled cluster CC2 energy : -106.2165864488601557 Iter. 5: Coupled cluster CC2 energy : -106.2165866321392969 Iter. 6: Coupled cluster CC2 energy : -106.2165873430032832 Iter. 7: Coupled cluster CC2 energy : -106.2165873355423713 CC2 energy converged to within 0.10D-07 is -106.216587335542 Final 2-norm of the CC vector function: 3.03858959D-06 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -105.9216706147 Total MP2 energy: -106.2156351379 Total CC2 energy: -106.2165873355 +--------------------------------------------+ ! Calculating singlet intermediates for CCLR ! +--------------------------------------------+ E-intermediates calculated Fock-intermediate calculated ******************************************************************* * * *---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------* * * *---------- CALCULATION OF EXCITATION ENERGIES >---------* * * ******************************************************************* +--------------------------+ ! CC2 Excitation Energies ! +--------------------------+ -------------------------- Symmetry class Nr.: 1 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 6915 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 41 Start vector guessed from diagonal ... selected element no. 14 Start vector guessed from diagonal ... selected element no. 15 SYMMETRY CLASS NR. 1 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.6927114212 18.8496366291 2 0.7144523932 19.4412385710 3 0.8022809915 21.8311763044 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -105.523875914336799 @@ 1 2 -105.502134942347084 @@ 1 3 -105.414306344031203 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 18.8496 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9293 % Double Excitation Contribution : 3.0707 % ||T1||/||T2|| : 5.6184 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 14 | | -0.448589 | | 1 1 | 2 2 | 15 | | 0.222118 | | 5 5 | 1 1 | 41 | | 0.843561 | +-----------------------------------------------------------------------------+ | 5 5 5 5 | 1 1 1 1 | 41 41 | 861 | 0.052499 | | 6 5 2 1 | 2 1 1 2 | 30 15 | 3693 | -0.038668 | | 7 5 3 1 | 2 1 1 2 | 38 15 | 3961 | -0.038668 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9838 Printed all single excitations greater than 0.196905 Printed all double excitations greater than 0.035047 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.4412 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8199 % Double Excitation Contribution : 3.1801 % ||T1||/||T2|| : 5.5178 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 14 | | 0.861302 | | 5 5 | 1 1 | 41 | | 0.448747 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 2 | 14 14 | 105 | 0.057711 | | 5 1 5 1 | 1 1 1 2 | 41 14 | 834 | 0.070882 | | 1 5 5 1 | 1 1 1 2 | 45 15 | 4248 | 0.036805 | | 1 1 5 5 | 1 1 1 1 | 45 45 | 4278 | 0.035760 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9768 Printed all single excitations greater than 0.196794 Printed all double excitations greater than 0.035666 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 21.8312 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.9917 % Double Excitation Contribution : 4.0083 % ||T1||/||T2|| : 4.8937 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 2 | 15 | | 0.943586 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 15 14 | 119 | 0.082911 | | 5 1 5 1 | 1 2 1 2 | 41 15 | 835 | 0.056586 | | 1 5 5 1 | 2 1 1 2 | 46 15 | 4293 | 0.048104 | | 1 6 5 2 | 2 2 1 1 | 46 30 | 4308 | -0.041582 | | 1 7 5 3 | 2 2 1 1 | 46 38 | 4316 | -0.041582 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9519 Printed all single excitations greater than 0.195951 Printed all double excitations greater than 0.040042 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 13776 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 41 Start vector guessed from diagonal ... selected element no. 14 Start vector guessed from diagonal ... selected element no. 15 SYMMETRY CLASS NR. 1 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.6020283423 16.3820245269 2 0.6867042225 18.6861724384 3 0.7834119865 21.3177245604 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -105.614558993267167 @@ 1 2 -105.529883112994582 @@ 1 3 -105.433175349004401 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.3820 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.5067 % Double Excitation Contribution (+/-): 0.1679 % / 0.3254 % ||T1||/||T2|| : 14.2025 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 14 | | 0.661757 | | 5 5 | 1 1 | 41 | | 0.707082 | +-----------------------------------------------------------------------------+ | 5 1 5 1 | 1 1 1 2 | 41 14 | (+) 834 | 0.014405 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9686 Printed all single excitations greater than 0.199506 Printed all double excitations greater than 0.014047 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.6862 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7746 % Double Excitation Contribution (+/-): 0.3575 % / 0.8679 % ||T1||/||T2|| : 8.9780 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 14 | | 0.721218 | | 1 1 | 2 2 | 15 | | -0.298928 | | 5 5 | 1 1 | 41 | | -0.608763 | +-----------------------------------------------------------------------------+ | 5 1 5 1 | 1 1 1 2 | 41 14 | (-) 834 | 0.034945 | | 1 5 5 1 | 1 1 1 2 | 45 15 | (-) 4248 | -0.023735 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9909 Printed all single excitations greater than 0.198771 Printed all double excitations greater than 0.022140 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 21.3177 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7346 % Double Excitation Contribution (+/-): 0.3529 % / 0.9126 % ||T1||/||T2|| : 8.8331 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 2 | 15 | | 0.926947 | | 5 5 | 1 1 | 41 | | -0.318113 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 15 14 | (-) 119 | -0.029218 | | 5 1 5 1 | 1 2 1 2 | 41 15 | (-) 835 | 0.033746 | | 1 1 5 5 | 2 1 1 1 | 46 45 | (-) 4323 | -0.023290 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9813 Printed all single excitations greater than 0.198731 Printed all double excitations greater than 0.022498 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 6244 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 31 Start vector guessed from diagonal ... selected element no. 8 Start vector guessed from diagonal ... selected element no. 15 SYMMETRY CLASS NR. 2 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.6496897147 17.6789564436 2 0.6725138385 18.3000324468 3 1.0583111863 28.7981123053 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -105.566897620857063 @@ 2 2 -105.544073497011610 @@ 2 3 -105.158276149197420 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 17.6790 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.1830 % Double Excitation Contribution : 2.8170 % ||T1||/||T2|| : 5.8735 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 5 | 1 1 | 31 | | 0.973705 | +-----------------------------------------------------------------------------+ | 1 5 2 5 | 13 4 1 1 | 27 44 | 1661 | 0.043560 | | 4 5 3 5 | 1 4 1 1 | 28 44 | 1662 | -0.041639 | | 6 5 5 5 | 8 3 1 1 | 38 43 | 1634 | 0.052520 | | 6 5 1 1 | 5 13 1 1 | 5 13 | 3411 | 0.040782 | | 6 5 1 1 | 6 13 1 1 | 6 13 | 3412 | -0.040427 | | 6 5 1 1 | 6 13 2 1 | 14 13 | 3420 | -0.039542 | | 5 5 2 1 | 5 13 1 1 | 21 13 | 3427 | 0.046708 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9806 Printed all single excitations greater than 0.197163 Printed all double excitations greater than 0.033568 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.3000 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.4519 % Double Excitation Contribution : 3.5481 % ||T1||/||T2|| : 5.2138 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 8 | | 0.970816 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 11 2 1 | 12 11 | 392 | 0.084382 | | 2 1 1 1 | 1 12 1 1 | 1 12 | 419 | 0.047483 | | 1 1 2 1 | 11 11 1 1 | 25 11 | 405 | 0.040220 | | 6 1 1 5 | 6 5 1 1 | 6 49 | 4852 | 0.040613 | | 8 1 3 5 | 1 4 1 1 | 31 48 | 4837 | -0.039806 | | 2 1 5 5 | 6 4 1 1 | 39 48 | 4845 | -0.039966 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9789 Printed all single excitations greater than 0.196420 Printed all double excitations greater than 0.037673 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 28.7981 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.6746 % Double Excitation Contribution : 3.3254 % ||T1||/||T2|| : 5.3918 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 15 | | 0.967176 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 8 2 2 | 10 21 | 770 | 0.057055 | | 1 1 2 1 | 9 8 1 2 | 23 21 | 783 | 0.060654 | | 4 1 3 1 | 3 8 1 2 | 30 21 | 790 | 0.049244 | | 6 1 5 1 | 7 8 1 2 | 37 21 | 797 | 0.049577 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9733 Printed all single excitations greater than 0.196647 Printed all double excitations greater than 0.036471 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 12450 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 31 Start vector guessed from diagonal ... selected element no. 8 Start vector guessed from diagonal ... selected element no. 15 SYMMETRY CLASS NR. 2 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5683932468 15.4667670209 2 0.6616101698 18.0033285270 3 1.0355753265 28.1794380865 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -105.648194088745512 @@ 2 2 -105.554977165767511 @@ 2 3 -105.181012009087596 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.4668 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3997 % Double Excitation Contribution (+/-): 0.1464 % / 0.4540 % ||T1||/||T2|| : 12.8676 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 8 | | -0.233425 | | 6 5 | 1 1 | 31 | | 0.940176 | | 6 5 | 2 1 | 32 | | -0.225755 | +-----------------------------------------------------------------------------+ | 1 5 2 5 | 13 4 1 1 | 27 44 | (-) 1661 | -0.015606 | | 6 5 5 5 | 8 3 1 1 | 38 43 | (-) 1634 | -0.018851 | | 6 5 1 1 | 6 13 1 1 | 6 13 | (-) 3412 | 0.016684 | | 6 5 1 1 | 6 13 2 1 | 14 13 | (-) 3420 | 0.017656 | | 5 5 2 1 | 5 13 1 1 | 21 13 | (-) 3427 | -0.016485 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9954 Printed all single excitations greater than 0.199399 Printed all double excitations greater than 0.015496 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.0033 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9144 % Double Excitation Contribution (+/-): 0.2951 % / 0.7905 % ||T1||/||T2|| : 9.5456 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 8 | | 0.960973 | | 6 5 | 1 1 | 31 | | 0.217534 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 11 2 1 | 12 11 | (-) 392 | -0.026233 | | 2 1 1 1 | 1 12 1 1 | 1 12 | (-) 419 | -0.023466 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9859 Printed all single excitations greater than 0.198911 Printed all double excitations greater than 0.020838 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 28.1794 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9834 % Double Excitation Contribution (+/-): 0.3144 % / 0.7023 % ||T1||/||T2|| : 9.8673 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 15 | | 0.798682 | | 6 5 | 2 1 | 32 | | -0.554144 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 8 2 2 | 10 21 | (-) 770 | -0.020553 | | 1 1 2 1 | 9 8 1 2 | 23 21 | (-) 783 | -0.021945 | | 6 1 5 1 | 7 8 1 2 | 37 21 | (-) 797 | -0.020496 | | 6 5 5 5 | 8 3 1 1 | 38 43 | (-) 1634 | 0.024430 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9731 Printed all single excitations greater than 0.198981 Printed all double excitations greater than 0.020166 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 6244 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 31 Start vector guessed from diagonal ... selected element no. 8 Start vector guessed from diagonal ... selected element no. 18 SYMMETRY CLASS NR. 3 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.6496897148 17.6789564465 2 0.6725138385 18.3000324451 3 1.0583111859 28.7981122940 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -105.566897620748961 @@ 3 2 -105.544073497073882 @@ 3 3 -105.158276149613940 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 17.6790 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.1830 % Double Excitation Contribution : 2.8170 % ||T1||/||T2|| : 5.8735 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 5 | 1 1 | 31 | | 0.973705 | +-----------------------------------------------------------------------------+ | 1 5 3 5 | 10 4 1 1 | 27 44 | 1661 | 0.043560 | | 1 5 3 5 | 11 4 1 1 | 28 44 | 1662 | -0.041639 | | 7 5 5 5 | 8 3 1 1 | 38 43 | 1634 | 0.052520 | | 7 5 1 1 | 6 13 1 1 | 6 13 | 3412 | -0.039542 | | 7 5 1 1 | 5 13 2 1 | 13 13 | 3419 | 0.040782 | | 7 5 1 1 | 6 13 2 1 | 14 13 | 3420 | -0.040427 | | 5 5 3 1 | 2 13 1 1 | 21 13 | 3427 | 0.046708 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9806 Printed all single excitations greater than 0.197163 Printed all double excitations greater than 0.033568 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.3000 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.4519 % Double Excitation Contribution : 3.5481 % ||T1||/||T2|| : 5.2138 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 8 | | 0.970816 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 11 2 1 | 12 11 | 392 | 0.084382 | | 3 1 1 1 | 1 12 1 1 | 1 12 | 419 | 0.047483 | | 7 1 5 1 | 2 11 1 1 | 32 11 | 412 | 0.040220 | | 7 1 1 5 | 6 5 1 1 | 6 49 | 4852 | 0.040613 | | 5 1 3 5 | 12 4 1 1 | 31 48 | 4837 | -0.039966 | | 3 1 5 5 | 6 4 1 1 | 39 48 | 4845 | -0.039806 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9789 Printed all single excitations greater than 0.196420 Printed all double excitations greater than 0.037673 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 28.7981 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.6746 % Double Excitation Contribution : 3.3254 % ||T1||/||T2|| : 5.3918 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 18 | | 0.967176 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 13 1 2 | 2 26 | 952 | 0.060654 | | 3 1 1 1 | 2 13 2 2 | 9 26 | 959 | 0.049577 | | 1 1 3 1 | 3 12 1 2 | 20 25 | 932 | 0.057055 | | 7 1 5 1 | 3 12 1 2 | 33 25 | 945 | 0.049244 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9733 Printed all single excitations greater than 0.196647 Printed all double excitations greater than 0.036471 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 12450 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 31 Start vector guessed from diagonal ... selected element no. 8 Start vector guessed from diagonal ... selected element no. 18 SYMMETRY CLASS NR. 3 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5683932468 15.4667670218 2 0.6616101699 18.0033285293 3 1.0355753263 28.1794380817 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -105.648194088713126 @@ 3 2 -105.554977165681606 @@ 3 3 -105.181012009263625 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.4668 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3997 % Double Excitation Contribution (+/-): 0.1464 % / 0.4540 % ||T1||/||T2|| : 12.8676 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 8 | | -0.233425 | | 7 5 | 1 1 | 31 | | 0.940176 | | 7 5 | 2 1 | 32 | | -0.225755 | +-----------------------------------------------------------------------------+ | 1 5 3 5 | 10 4 1 1 | 27 44 | (-) 1661 | -0.015606 | | 7 5 5 5 | 8 3 1 1 | 38 43 | (-) 1634 | -0.018851 | | 7 5 1 1 | 6 13 1 1 | 6 13 | (-) 3412 | 0.017656 | | 7 5 1 1 | 6 13 2 1 | 14 13 | (-) 3420 | 0.016684 | | 5 5 3 1 | 2 13 1 1 | 21 13 | (-) 3427 | -0.016485 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9954 Printed all single excitations greater than 0.199399 Printed all double excitations greater than 0.015496 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.0033 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9144 % Double Excitation Contribution (+/-): 0.2951 % / 0.7905 % ||T1||/||T2|| : 9.5456 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 8 | | 0.960973 | | 7 5 | 1 1 | 31 | | 0.217534 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 11 2 1 | 12 11 | (-) 392 | -0.026233 | | 3 1 1 1 | 1 12 1 1 | 1 12 | (-) 419 | -0.023466 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9859 Printed all single excitations greater than 0.198911 Printed all double excitations greater than 0.020838 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 28.1794 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9834 % Double Excitation Contribution (+/-): 0.3144 % / 0.7023 % ||T1||/||T2|| : 9.8673 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 18 | | 0.798682 | | 7 5 | 2 1 | 32 | | -0.554144 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 13 1 2 | 2 26 | (-) 952 | -0.021945 | | 3 1 1 1 | 2 13 2 2 | 9 26 | (-) 959 | -0.020496 | | 1 1 3 1 | 3 12 1 2 | 20 25 | (-) 932 | -0.020553 | | 7 5 5 5 | 8 3 1 1 | 38 43 | (-) 1634 | 0.024430 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9731 Printed all single excitations greater than 0.198981 Printed all double excitations greater than 0.020166 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 5734 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 7 Start vector guessed from diagonal ... selected element no. 14 Start vector guessed from diagonal ... selected element no. 4 SYMMETRY CLASS NR. 4 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.0459650671 28.4621573118 2 1.0502340974 28.5783235361 3 1.2159267841 33.0870508942 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -105.170622268415059 @@ 4 2 -105.166353238092753 @@ 4 3 -105.000660551409155 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 28.4622 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8025 % Double Excitation Contribution : 3.1975 % ||T1||/||T2|| : 5.5022 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 14 | | 0.694043 | | 3 2 | 1 1 | 7 | | 0.694043 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 3 3 2 2 | 6 16 | 1795 | 0.044217 | | 3 1 2 1 | 7 3 1 2 | 13 16 | 1802 | 0.040597 | | 2 1 3 1 | 3 2 1 2 | 16 15 | 1782 | 0.043014 | | 2 1 3 1 | 7 3 1 2 | 20 16 | 1809 | 0.036471 | | 4 2 1 2 | 3 6 1 1 | 3 32 | 2160 | 0.043014 | | 3 2 2 2 | 1 7 1 1 | 7 33 | 2187 | 0.036471 | | 2 2 3 2 | 3 6 1 1 | 16 32 | 2173 | 0.040597 | | 8 2 5 2 | 3 6 1 1 | 23 32 | 2180 | 0.044217 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9884 Printed all single excitations greater than 0.196777 Printed all double excitations greater than 0.035763 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 28.5783 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8866 % Double Excitation Contribution : 3.1134 % ||T1||/||T2|| : 5.5785 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 14 | | -0.694515 | | 3 2 | 1 1 | 7 | | 0.694515 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 3 3 2 2 | 6 16 | 1795 | 0.038395 | | 3 1 2 1 | 7 3 1 2 | 13 16 | 1802 | 0.038395 | | 2 1 3 1 | 3 2 1 2 | 16 15 | 1782 | 0.043071 | | 2 1 3 1 | 7 3 1 2 | 20 16 | 1809 | 0.036574 | | 4 2 1 2 | 3 6 1 1 | 3 32 | 2160 | -0.043071 | | 3 2 2 2 | 1 7 1 1 | 7 33 | 2187 | -0.036574 | | 2 2 3 2 | 3 6 1 1 | 16 32 | 2173 | -0.038395 | | 8 2 5 2 | 3 6 1 1 | 23 32 | 2180 | -0.038395 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9884 Printed all single excitations greater than 0.196862 Printed all double excitations greater than 0.035289 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 33.0871 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.1198 % Double Excitation Contribution : 2.8802 % ||T1||/||T2|| : 5.8069 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 2 | 4 | | 0.980440 | +-----------------------------------------------------------------------------+ | 2 1 3 1 | 2 8 1 1 | 15 8 | 1620 | 0.048664 | | 7 1 2 5 | 3 8 1 1 | 9 52 | 5570 | -0.037005 | | 6 1 3 5 | 3 8 1 1 | 17 52 | 5578 | -0.037005 | | 4 1 5 5 | 2 8 1 1 | 24 52 | 5585 | 0.038228 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9838 Printed all single excitations greater than 0.197099 Printed all double excitations greater than 0.033942 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 11445 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 7 Start vector guessed from diagonal ... selected element no. 14 Start vector guessed from diagonal ... selected element no. 4 SYMMETRY CLASS NR. 4 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.0331039029 28.1121872316 2 1.0515629269 28.6144828247 3 1.2035742736 32.7509219845 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -105.183483432607389 @@ 4 2 -105.165024408646872 @@ 4 3 -105.013013061929740 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 28.1122 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9829 % Double Excitation Contribution (+/-): 0.3091 % / 0.7080 % ||T1||/||T2|| : 9.8649 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 14 | | 0.699737 | | 3 2 | 1 1 | 7 | | 0.699737 | +-----------------------------------------------------------------------------+ | 2 1 3 1 | 3 2 1 2 | 16 15 | (-) 1782 | -0.021313 | | 4 2 1 2 | 3 6 1 1 | 3 32 | (-) 2160 | -0.021313 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9900 Printed all single excitations greater than 0.198980 Printed all double excitations greater than 0.020171 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 28.6145 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8937 % Double Excitation Contribution (+/-): 0.3220 % / 0.7843 % ||T1||/||T2|| : 9.4549 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 14 | | -0.701699 | | 3 2 | 1 1 | 7 | | 0.701699 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 3 3 2 2 | 6 16 | (-) 1795 | -0.021250 | | 2 1 3 1 | 3 2 1 2 | 16 15 | (-) 1782 | -0.021781 | | 4 2 1 2 | 3 6 1 1 | 3 32 | (-) 2160 | 0.021781 | | 8 2 5 2 | 3 6 1 1 | 23 32 | (-) 2180 | 0.021250 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9933 Printed all single excitations greater than 0.198891 Printed all double excitations greater than 0.021036 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 32.7509 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1887 % Double Excitation Contribution (+/-): 0.1979 % / 0.6133 % ||T1||/||T2|| : 11.0574 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 2 | 4 | | 0.988758 | +-----------------------------------------------------------------------------+ | 2 1 3 1 | 2 8 1 1 | 15 8 | (-) 1620 | -0.021419 | | 7 1 2 5 | 3 8 1 1 | 9 52 | (-) 5570 | 0.018510 | | 6 1 3 5 | 3 8 1 1 | 17 52 | (-) 5578 | 0.018510 | | 4 1 5 5 | 2 8 1 1 | 24 52 | (-) 5585 | -0.019057 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9895 Printed all single excitations greater than 0.199187 Printed all double excitations greater than 0.018014 ******************************************************************************* -------------------------- Symmetry class Nr.: 5 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 6750 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 45 Start vector guessed from diagonal ... selected element no. 15 Start vector guessed from diagonal ... selected element no. 46 SYMMETRY CLASS NR. 5 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.6600467221 17.9607849511 2 0.7010948881 19.0777623671 3 0.7748034494 21.0834743476 Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -105.556540613459660 @@ 5 2 -105.515492447465988 @@ 5 3 -105.441783886186712 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 17.9608 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.0545 % Double Excitation Contribution : 2.9455 % ||T1||/||T2|| : 5.7402 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 5 | 1 1 | 45 | | 0.946316 | | 5 1 | 1 2 | 15 | | 0.240495 | +-----------------------------------------------------------------------------+ | 6 1 2 1 | 1 1 1 2 | 29 14 | 770 | 0.039510 | | 7 2 3 2 | 5 2 1 1 | 41 28 | 1580 | -0.035703 | | 5 3 1 3 | 3 3 2 1 | 17 36 | 2012 | -0.035703 | | 5 5 1 5 | 9 3 2 1 | 23 43 | 2417 | 0.043151 | | 1 5 5 5 | 9 2 1 1 | 53 42 | 2390 | 0.085664 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9832 Printed all single excitations greater than 0.197032 Printed all double excitations greater than 0.034325 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.0778 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.1352 % Double Excitation Contribution : 3.8648 % ||T1||/||T2|| : 4.9875 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 5 | 1 1 | 45 | | -0.223471 | | 1 5 | 2 1 | 46 | | 0.446974 | | 5 1 | 1 2 | 15 | | 0.839602 | +-----------------------------------------------------------------------------+ | 6 1 2 1 | 1 1 1 2 | 29 14 | 770 | 0.057455 | | 6 1 2 1 | 2 1 1 2 | 30 14 | 771 | 0.053112 | | 1 1 5 1 | 12 1 1 2 | 56 14 | 797 | 0.083465 | | 1 5 5 5 | 6 3 1 1 | 50 43 | 2444 | 0.041688 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9846 Printed all single excitations greater than 0.196097 Printed all double excitations greater than 0.039318 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 21.0835 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.5304 % Double Excitation Contribution : 3.4696 % ||T1||/||T2|| : 5.2747 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 5 | 2 1 | 46 | | 0.877421 | | 5 1 | 1 2 | 15 | | -0.418145 | +-----------------------------------------------------------------------------+ | 7 2 3 2 | 6 2 1 1 | 42 28 | 1581 | -0.040163 | | 5 3 1 3 | 4 3 2 1 | 18 36 | 2013 | -0.040163 | | 5 5 1 5 | 6 4 2 1 | 20 44 | 2471 | 0.078137 | | 1 5 5 5 | 10 2 1 1 | 54 42 | 2391 | 0.043905 | | 1 5 5 5 | 6 3 1 1 | 50 43 | 2444 | 0.046290 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9788 Printed all single excitations greater than 0.196500 Printed all double excitations greater than 0.037254 ******************************************************************************* -------------------------- Symmetry class Nr.: 5 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 13443 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 45 Start vector guessed from diagonal ... selected element no. 15 Start vector guessed from diagonal ... selected element no. 46 SYMMETRY CLASS NR. 5 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5947734190 16.1846080217 2 0.6878651499 18.7177628776 3 0.7638742731 20.7860763327 Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -105.621813916564321 @@ 5 2 -105.528722185676486 @@ 5 3 -105.452713062467552 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.1846 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.5165 % Double Excitation Contribution (+/-): 0.1315 % / 0.3519 % ||T1||/||T2|| : 14.3473 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 5 | 1 1 | 45 | | 0.859379 | | 5 1 | 1 2 | 15 | | 0.462136 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 14 1 1 1 | 14 1 | (-) 14 | 0.005069 | | 5 1 1 1 | 1 1 2 1 | 15 1 | (-) 15 | 0.002905 | | 5 1 1 1 | 3 1 2 1 | 17 1 | (-) 17 | 0.002926 | | 5 1 1 1 | 13 1 2 1 | 27 1 | (-) 27 | 0.003275 | | 5 1 1 1 | 2 1 2 2 | 16 14 | (+) 757 | 0.003270 | | 5 1 1 1 | 3 1 2 2 | 17 14 | (-) 758 | 0.003709 | | 5 1 1 1 | 5 1 2 2 | 19 14 | (-) 760 | 0.004125 | | 5 1 1 1 | 6 1 2 2 | 20 14 | (+) 761 | -0.003362 | | 5 1 1 1 | 3 2 1 2 | 3 15 | (-) 801 | -0.006650 | | 5 1 1 1 | 12 2 2 2 | 26 15 | (-) 824 | -0.007138 | | 5 1 1 1 | 7 4 1 2 | 7 17 | (+) 919 | 0.003453 | | 5 1 1 1 | 6 4 2 2 | 20 17 | (-) 932 | 0.003366 | | 5 1 1 1 | 3 5 2 2 | 17 18 | (-) 986 | 0.006614 | | 5 1 1 1 | 1 6 1 2 | 1 19 | (+) 1027 | -0.003863 | | 5 1 1 1 | 14 6 1 2 | 14 19 | (-) 1040 | -0.005714 | | 6 1 2 1 | 6 1 1 1 | 34 1 | (-) 34 | 0.003275 | | 6 1 2 1 | 1 1 1 2 | 29 14 | (-) 770 | -0.005628 | | 6 1 2 1 | 2 1 1 2 | 30 14 | (-) 771 | -0.005005 | | 6 1 2 1 | 4 1 1 2 | 32 14 | (-) 773 | -0.002893 | | 6 1 2 1 | 5 1 1 2 | 33 14 | (-) 774 | 0.007058 | | 7 1 3 1 | 6 1 1 2 | 42 14 | (-) 783 | -0.008684 | | 7 1 3 1 | 8 1 1 2 | 44 14 | (-) 785 | 0.004737 | | 7 1 3 1 | 8 5 1 2 | 44 18 | (-) 1013 | 0.003133 | | 1 1 5 1 | 5 1 1 2 | 49 14 | (-) 790 | -0.008684 | | 1 1 5 1 | 7 1 1 2 | 51 14 | (-) 792 | 0.004737 | | 1 1 5 1 | 12 1 1 2 | 56 14 | (-) 797 | -0.007404 | | 1 1 5 1 | 13 1 1 2 | 57 14 | (+) 798 | -0.003465 | | 1 1 5 1 | 13 1 1 2 | 57 14 | (-) 798 | 0.008096 | | 1 1 5 1 | 9 2 1 2 | 53 15 | (-) 851 | -0.002925 | | 5 2 1 2 | 1 2 2 1 | 15 28 | (-) 1554 | 0.002849 | | 5 2 1 2 | 14 2 2 1 | 28 28 | (+) 1567 | -0.002998 | | 5 2 1 2 | 14 2 2 1 | 28 28 | (-) 1567 | -0.005926 | | 5 2 1 2 | 11 3 1 1 | 11 29 | (-) 1607 | -0.003115 | | 5 2 1 2 | 12 3 1 1 | 12 29 | (-) 1608 | -0.002840 | | 5 2 1 2 | 1 3 2 1 | 15 29 | (-) 1611 | 0.003031 | | 5 2 1 2 | 11 3 2 1 | 25 29 | (-) 1621 | -0.002841 | | 6 2 2 2 | 3 1 1 1 | 31 27 | (-) 1513 | 0.004163 | | 7 2 3 2 | 8 1 1 1 | 44 27 | (+) 1526 | 0.006250 | | 7 2 3 2 | 8 1 1 1 | 44 27 | (-) 1526 | 0.010027 | | 7 2 3 2 | 5 2 1 1 | 41 28 | (+) 1580 | -0.009219 | | 7 2 3 2 | 5 2 1 1 | 41 28 | (-) 1580 | -0.013182 | | 7 2 3 2 | 2 3 1 1 | 38 29 | (+) 1634 | -0.004759 | | 7 2 3 2 | 2 3 1 1 | 38 29 | (-) 1634 | -0.005140 | | 5 3 1 3 | 7 2 1 1 | 7 35 | (-) 1945 | 0.004163 | | 5 3 1 3 | 6 2 2 1 | 20 35 | (+) 1958 | 0.006250 | | 5 3 1 3 | 6 2 2 1 | 20 35 | (-) 1958 | 0.010027 | | 5 3 1 3 | 4 3 1 1 | 4 36 | (+) 1999 | -0.002998 | | 5 3 1 3 | 4 3 1 1 | 4 36 | (-) 1999 | -0.005926 | | 5 3 1 3 | 3 3 2 1 | 17 36 | (+) 2012 | -0.009219 | | 5 3 1 3 | 3 3 2 1 | 17 36 | (-) 2012 | -0.013182 | | 5 3 1 3 | 1 4 1 1 | 1 37 | (-) 2053 | -0.002841 | | 5 3 1 3 | 14 4 1 1 | 14 37 | (+) 2066 | -0.004759 | | 5 3 1 3 | 14 4 1 1 | 14 37 | (-) 2066 | -0.005140 | | 7 3 3 3 | 8 3 1 1 | 44 36 | (-) 2039 | -0.003115 | | 1 3 5 3 | 4 2 1 1 | 48 35 | (-) 1986 | 0.002849 | | 1 3 5 3 | 1 3 1 1 | 45 36 | (-) 2040 | -0.002840 | | 1 3 5 3 | 4 3 1 1 | 48 36 | (-) 2043 | 0.003031 | | 5 5 1 5 | 9 3 1 1 | 9 43 | (-) 2403 | -0.009462 | | 5 5 1 5 | 11 3 1 1 | 11 43 | (-) 2405 | 0.004238 | | 5 5 1 5 | 2 3 2 1 | 16 43 | (-) 2410 | -0.009462 | | 5 5 1 5 | 4 3 2 1 | 18 43 | (-) 2412 | 0.004238 | | 5 5 1 5 | 9 3 2 1 | 23 43 | (-) 2417 | -0.009068 | | 5 5 1 5 | 10 3 2 1 | 24 43 | (-) 2418 | 0.012352 | | 5 5 1 5 | 13 3 2 1 | 27 43 | (-) 2421 | -0.008497 | | 5 5 1 5 | 14 3 2 1 | 28 43 | (-) 2422 | 0.003400 | | 5 5 1 5 | 4 7 1 1 | 4 47 | (-) 2626 | -0.002828 | | 5 5 1 5 | 11 7 1 1 | 11 47 | (-) 2633 | -0.005585 | | 7 5 3 5 | 5 2 1 1 | 41 42 | (-) 2378 | 0.003240 | | 7 5 3 5 | 7 2 1 1 | 43 42 | (-) 2380 | 0.003000 | | 7 5 3 5 | 8 5 1 1 | 44 45 | (+) 2552 | -0.004997 | | 7 5 3 5 | 8 5 1 1 | 44 45 | (-) 2552 | -0.008270 | | 7 5 3 5 | 5 6 1 1 | 41 46 | (+) 2606 | 0.005943 | | 7 5 3 5 | 5 6 1 1 | 41 46 | (-) 2606 | -0.006992 | | 7 5 3 5 | 6 6 1 1 | 42 46 | (-) 2607 | -0.003499 | | 7 5 3 5 | 2 7 1 1 | 38 47 | (+) 2660 | -0.003523 | | 7 5 3 5 | 2 7 1 1 | 38 47 | (-) 2660 | -0.003729 | | 1 5 5 5 | 9 2 1 1 | 53 42 | (-) 2390 | -0.005149 | | 1 5 5 5 | 13 2 1 1 | 57 42 | (-) 2394 | 0.006416 | | 1 5 5 5 | 6 3 1 1 | 50 43 | (+) 2444 | -0.006652 | | 1 5 5 5 | 6 3 1 1 | 50 43 | (-) 2444 | -0.006060 | | 1 5 5 5 | 10 6 1 1 | 54 46 | (-) 2619 | -0.002828 | | 6 2 1 1 | 5 2 2 1 | 13 2 | (-) 3131 | -0.002851 | | 2 2 5 1 | 6 1 1 2 | 39 8 | (-) 3397 | 0.004891 | | 2 2 5 1 | 4 2 1 2 | 37 9 | (-) 3435 | -0.004954 | | 6 1 1 2 | 8 2 2 1 | 16 16 | (+) 3694 | -0.008962 | | 5 1 2 2 | 2 2 1 1 | 18 16 | (+) 3696 | 0.004333 | | 2 1 5 2 | 6 2 1 1 | 39 16 | (-) 3717 | -0.002961 | | 2 1 5 2 | 7 2 1 1 | 40 16 | (-) 3718 | 0.003288 | | 2 1 5 2 | 5 3 1 1 | 38 17 | (+) 3756 | 0.002967 | | 6 6 1 5 | 2 3 1 1 | 2 33 | (-) 4360 | 0.004807 | | 6 6 1 5 | 5 3 1 1 | 5 33 | (-) 4363 | 0.007032 | | 6 6 1 5 | 6 3 1 1 | 6 33 | (-) 4364 | -0.005352 | | 5 6 2 5 | 6 2 1 1 | 22 32 | (-) 4340 | -0.005632 | | 5 6 2 5 | 7 2 1 1 | 23 32 | (-) 4341 | 0.002845 | | 5 6 2 5 | 13 2 1 1 | 29 32 | (+) 4347 | -0.008475 | | 5 6 2 5 | 14 2 1 1 | 30 32 | (+) 4348 | -0.003002 | | 5 6 2 5 | 11 3 1 1 | 27 33 | (-) 4385 | 0.003406 | | 5 6 2 5 | 9 4 1 1 | 25 34 | (+) 4423 | 0.004208 | | 8 6 3 5 | 1 2 1 1 | 31 32 | (+) 4349 | -0.004226 | | 8 6 3 5 | 1 2 1 1 | 31 32 | (-) 4349 | 0.004807 | | 8 6 3 5 | 3 2 1 1 | 33 32 | (+) 4351 | -0.002967 | | 7 3 1 1 | 8 2 2 1 | 16 2 | (-) 4654 | -0.002851 | | 7 3 1 1 | 2 2 1 2 | 2 9 | (-) 4920 | 0.004891 | | 3 3 5 1 | 7 2 1 2 | 40 9 | (-) 4958 | -0.004954 | | 7 1 1 3 | 2 2 2 1 | 10 19 | (+) 5328 | -0.008962 | | 7 1 1 3 | 4 2 2 1 | 12 19 | (+) 5330 | 0.004333 | | 5 1 3 3 | 14 2 1 1 | 33 19 | (-) 5351 | -0.002961 | | 5 1 3 3 | 13 3 1 1 | 32 20 | (+) 5390 | 0.002967 | | 3 1 5 3 | 1 2 1 1 | 34 19 | (-) 5352 | 0.003288 | | 7 7 1 5 | 5 3 1 1 | 5 33 | (-) 5883 | 0.007032 | | 7 7 1 5 | 6 3 1 1 | 6 33 | (-) 5884 | -0.005352 | | 5 7 3 5 | 3 2 1 1 | 22 32 | (-) 5860 | -0.005632 | | 5 7 3 5 | 4 2 1 1 | 23 32 | (-) 5861 | 0.002845 | | 5 7 3 5 | 10 2 1 1 | 29 32 | (-) 5867 | 0.004807 | | 5 7 3 5 | 13 2 1 1 | 32 32 | (+) 5870 | -0.008475 | | 5 7 3 5 | 14 2 1 1 | 33 32 | (+) 5871 | -0.003002 | | 5 7 3 5 | 11 3 1 1 | 30 33 | (-) 5908 | 0.003406 | | 5 7 3 5 | 9 4 1 1 | 28 34 | (+) 5946 | 0.004208 | | 3 7 5 5 | 1 2 1 1 | 34 32 | (+) 5872 | 0.004226 | | 3 7 5 5 | 1 2 1 1 | 34 32 | (-) 5872 | -0.004807 | | 3 7 5 5 | 3 2 1 1 | 36 32 | (+) 5874 | -0.002967 | | 7 8 2 5 | 7 1 1 1 | 13 21 | (+) 6631 | 0.004226 | | 6 8 3 5 | 6 1 1 1 | 20 21 | (+) 6638 | 0.004226 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9777 Printed all single excitations greater than 0.199516 Printed all double excitations greater than 0.002781 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.7178 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9655 % Double Excitation Contribution (+/-): 0.2700 % / 0.7644 % ||T1||/||T2|| : 9.7811 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 5 | 1 1 | 45 | | -0.463995 | | 1 5 | 2 1 | 46 | | 0.538714 | | 5 1 | 1 2 | 15 | | 0.690458 | +-----------------------------------------------------------------------------+ | 6 1 2 1 | 1 1 1 2 | 29 14 | (-) 770 | -0.030341 | | 5 5 1 5 | 9 3 2 1 | 23 43 | (-) 2417 | 0.025097 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9919 Printed all single excitations greater than 0.198963 Printed all double excitations greater than 0.020342 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 20.7861 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7936 % Double Excitation Contribution (+/-): 0.3269 % / 0.8794 % ||T1||/||T2|| : 9.0495 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 5 | 2 1 | 46 | | 0.824137 | | 5 1 | 1 2 | 15 | | -0.521426 | +-----------------------------------------------------------------------------+ | 1 5 5 5 | 6 3 1 1 | 50 43 | (-) 2444 | -0.029942 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9757 Printed all single excitations greater than 0.198790 Printed all double excitations greater than 0.021967 ******************************************************************************* -------------------------- Symmetry class Nr.: 6 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 6236 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 34 Start vector guessed from diagonal ... selected element no. 9 Start vector guessed from diagonal ... selected element no. 17 SYMMETRY CLASS NR. 6 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.6240463774 16.9811657395 2 0.6588599991 17.9284925758 3 1.1011866496 29.9648130079 Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -105.592540958170801 @@ 6 2 -105.557727336452828 @@ 6 3 -105.115400685988391 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.9812 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9597 % Double Excitation Contribution : 3.0403 % ||T1||/||T2|| : 5.6473 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 5 | 1 1 | 34 | | 0.796621 | | 6 1 | 1 2 | 9 | | -0.570805 | +-----------------------------------------------------------------------------+ | 5 4 1 3 | 13 3 2 1 | 27 30 | 1680 | 0.047833 | | 1 4 5 3 | 6 3 1 1 | 50 30 | 1703 | -0.047656 | | 6 1 1 1 | 6 12 1 1 | 6 12 | 2612 | -0.039148 | | 2 5 5 5 | 3 5 1 1 | 36 45 | 3962 | 0.048580 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9843 Printed all single excitations greater than 0.196936 Printed all double excitations greater than 0.034873 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.9285 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9027 % Double Excitation Contribution : 3.0973 % ||T1||/||T2|| : 5.5934 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 5 | 1 1 | 34 | | 0.579187 | | 6 1 | 1 2 | 9 | | 0.774305 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 12 6 1 1 | 12 20 | 1095 | 0.038720 | | 1 1 5 2 | 6 6 1 1 | 50 20 | 1133 | -0.036063 | | 6 1 1 1 | 6 12 1 1 | 6 12 | 2612 | 0.052289 | | 5 1 2 1 | 3 12 1 1 | 19 12 | 2625 | 0.035876 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9705 Printed all single excitations greater than 0.196878 Printed all double excitations greater than 0.035199 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 29.9648 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.0417 % Double Excitation Contribution : 3.9583 % ||T1||/||T2|| : 4.9258 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 2 | 1 1 | 17 | | 0.870425 | | 6 1 | 2 2 | 10 | | 0.421799 | +-----------------------------------------------------------------------------+ | 6 1 1 1 | 3 10 2 2 | 11 23 | 3057 | 0.054397 | | 5 1 2 1 | 2 10 1 2 | 18 23 | 3064 | 0.047273 | | 5 1 2 1 | 9 10 1 2 | 25 23 | 3071 | 0.070716 | | 2 1 5 1 | 5 9 1 2 | 38 22 | 3044 | 0.058398 | | 2 1 5 1 | 6 9 1 2 | 39 22 | 3045 | 0.049574 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9755 Printed all single excitations greater than 0.196002 Printed all double excitations greater than 0.039791 ******************************************************************************* -------------------------- Symmetry class Nr.: 6 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 12432 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 34 Start vector guessed from diagonal ... selected element no. 9 Start vector guessed from diagonal ... selected element no. 17 SYMMETRY CLASS NR. 6 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5948865926 16.1876876329 2 0.6435473762 17.5118149122 3 1.0775065532 29.3204448066 Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -105.621700742932944 @@ 6 2 -105.573039959300161 @@ 6 3 -105.139080782388987 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.1877 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2520 % Double Excitation Contribution (+/-): 0.1940 % / 0.5540 % ||T1||/||T2|| : 11.5189 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 5 | 1 1 | 34 | | -0.520626 | | 6 1 | 1 2 | 9 | | 0.822953 | +-----------------------------------------------------------------------------+ | 1 1 5 2 | 2 5 1 1 | 46 19 | (+) 1072 | -0.017348 | | 6 1 1 1 | 6 12 1 1 | 6 12 | (-) 2612 | -0.022394 | | 5 1 2 1 | 3 12 1 1 | 19 12 | (-) 2625 | -0.017352 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9744 Printed all single excitations greater than 0.199251 Printed all double excitations greater than 0.017298 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.5118 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1051 % Double Excitation Contribution (+/-): 0.2250 % / 0.6698 % ||T1||/||T2|| : 10.5238 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 5 | 1 1 | 34 | | 0.842765 | | 6 1 | 1 2 | 9 | | 0.498163 | +-----------------------------------------------------------------------------+ | 1 4 5 3 | 6 3 1 1 | 50 30 | (-) 1703 | 0.019375 | | 2 5 5 5 | 3 5 1 1 | 36 45 | (-) 3962 | -0.025592 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9795 Printed all single excitations greater than 0.199103 Printed all double excitations greater than 0.018919 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 29.3204 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8607 % Double Excitation Contribution (+/-): 0.3142 % / 0.8251 % ||T1||/||T2|| : 9.3153 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 2 | 1 1 | 17 | | -0.461886 | | 6 1 | 1 2 | 9 | | 0.214815 | | 6 1 | 2 2 | 10 | | 0.840967 | +-----------------------------------------------------------------------------+ | 8 1 3 1 | 3 12 1 1 | 33 12 | (-) 2639 | -0.027113 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9836 Printed all single excitations greater than 0.198857 Printed all double excitations greater than 0.021347 ******************************************************************************* -------------------------- Symmetry class Nr.: 7 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 6236 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 34 Start vector guessed from diagonal ... selected element no. 9 Start vector guessed from diagonal ... selected element no. 20 SYMMETRY CLASS NR. 7 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.6240463775 16.9811657434 2 0.6588599990 17.9284925738 3 1.1011866492 29.9648129985 Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -105.592540958027882 @@ 7 2 -105.557727336527449 @@ 7 3 -105.115400686331824 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.9812 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9597 % Double Excitation Contribution : 3.0403 % ||T1||/||T2|| : 5.6473 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 5 | 1 1 | 34 | | 0.796621 | | 7 1 | 1 2 | 9 | | -0.570805 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 13 13 2 1 | 27 30 | 1680 | 0.047833 | | 1 1 5 3 | 6 13 1 1 | 50 30 | 1703 | -0.047656 | | 7 1 1 1 | 6 12 1 1 | 6 12 | 3532 | -0.039148 | | 3 5 5 5 | 3 5 1 1 | 36 45 | 4882 | 0.048580 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9843 Printed all single excitations greater than 0.196936 Printed all double excitations greater than 0.034873 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.9285 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9027 % Double Excitation Contribution : 3.0973 % ||T1||/||T2|| : 5.5934 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 5 | 1 1 | 34 | | 0.579187 | | 7 1 | 1 2 | 9 | | 0.774305 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 12 9 1 1 | 12 26 | 1437 | -0.036063 | | 6 1 2 3 | 3 8 1 1 | 31 25 | 1399 | 0.038720 | | 7 1 1 1 | 6 12 1 1 | 6 12 | 3532 | 0.052289 | | 5 1 3 1 | 7 12 1 1 | 26 12 | 3552 | 0.035876 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9705 Printed all single excitations greater than 0.196878 Printed all double excitations greater than 0.035199 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 29.9648 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.0417 % Double Excitation Contribution : 3.9583 % ||T1||/||T2|| : 4.9258 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 3 | 1 1 | 20 | | 0.870425 | | 7 1 | 2 2 | 10 | | 0.421799 | +-----------------------------------------------------------------------------+ | 3 1 5 1 | 7 13 1 2 | 40 26 | 4126 | 0.058398 | | 7 2 1 2 | 1 1 1 1 | 1 27 | 4127 | 0.049574 | | 7 2 1 2 | 5 1 2 1 | 13 27 | 4139 | 0.047273 | | 5 2 3 2 | 1 1 1 1 | 20 27 | 4146 | 0.054397 | | 5 2 3 2 | 8 1 1 1 | 27 27 | 4153 | 0.070716 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9755 Printed all single excitations greater than 0.196002 Printed all double excitations greater than 0.039791 ******************************************************************************* -------------------------- Symmetry class Nr.: 7 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 12432 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 34 Start vector guessed from diagonal ... selected element no. 9 Start vector guessed from diagonal ... selected element no. 20 SYMMETRY CLASS NR. 7 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5948865927 16.1876876351 2 0.6435473763 17.5118149142 3 1.0775065532 29.3204448072 Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -105.621700742848802 @@ 7 2 -105.573039959228112 @@ 7 3 -105.139080782367458 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.1877 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2520 % Double Excitation Contribution (+/-): 0.1940 % / 0.5540 % ||T1||/||T2|| : 11.5189 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 5 | 1 1 | 34 | | -0.520626 | | 7 1 | 1 2 | 9 | | 0.822953 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 8 8 1 1 | 8 25 | (+) 1376 | -0.017348 | | 7 1 1 1 | 6 12 1 1 | 6 12 | (-) 3532 | -0.022394 | | 5 1 3 1 | 7 12 1 1 | 26 12 | (-) 3552 | -0.017352 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9744 Printed all single excitations greater than 0.199251 Printed all double excitations greater than 0.017298 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.5118 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1051 % Double Excitation Contribution (+/-): 0.2250 % / 0.6698 % ||T1||/||T2|| : 10.5238 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 5 | 1 1 | 34 | | 0.842765 | | 7 1 | 1 2 | 9 | | 0.498163 | +-----------------------------------------------------------------------------+ | 1 1 5 3 | 6 13 1 1 | 50 30 | (-) 1703 | 0.019375 | | 3 5 5 5 | 3 5 1 1 | 36 45 | (-) 4882 | -0.025592 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9795 Printed all single excitations greater than 0.199103 Printed all double excitations greater than 0.018919 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 29.3204 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8607 % Double Excitation Contribution (+/-): 0.3142 % / 0.8251 % ||T1||/||T2|| : 9.3153 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 3 | 1 1 | 20 | | -0.461886 | | 7 1 | 1 2 | 9 | | 0.214815 | | 7 1 | 2 2 | 10 | | 0.840967 | +-----------------------------------------------------------------------------+ | 5 1 3 1 | 14 12 1 1 | 33 12 | (-) 3559 | -0.027113 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9836 Printed all single excitations greater than 0.198857 Printed all double excitations greater than 0.021347 ******************************************************************************* -------------------------- Symmetry class Nr.: 8 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 5726 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 7 Start vector guessed from diagonal ... selected element no. 15 Start vector guessed from diagonal ... selected element no. 23 SYMMETRY CLASS NR. 8 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.0159423234 27.6451968982 2 1.0164422067 27.6587994135 3 1.1925960939 32.4521905179 Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -105.200645012103749 @@ 8 2 -105.200145128849442 @@ 8 3 -105.023991241662685 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 27.6452 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.1954 % Double Excitation Contribution : 2.8046 % ||T1||/||T2|| : 5.8869 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 3 | 1 1 | 15 | | 0.676830 | | 7 2 | 1 1 | 7 | | -0.676829 | +-----------------------------------------------------------------------------+ | 8 1 1 1 | 1 2 1 2 | 1 15 | 4702 | -0.037701 | | 7 1 2 1 | 7 1 1 2 | 13 14 | 4689 | -0.035234 | | 6 2 3 2 | 6 5 1 1 | 20 31 | 5121 | 0.035234 | | 6 2 3 2 | 1 6 1 1 | 15 32 | 5141 | 0.037701 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9600 Printed all single excitations greater than 0.197175 Printed all double excitations greater than 0.033494 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 27.6588 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9520 % Double Excitation Contribution : 3.0480 % ||T1||/||T2|| : 5.6399 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 3 | 1 1 | 15 | | 0.678853 | | 7 2 | 1 1 | 7 | | 0.678853 | +-----------------------------------------------------------------------------+ | 8 1 1 1 | 1 2 1 2 | 1 15 | 4702 | 0.038062 | | 7 1 2 1 | 7 1 1 2 | 13 14 | 4689 | 0.035734 | | 6 2 3 2 | 6 5 1 1 | 20 31 | 5121 | 0.035734 | | 6 2 3 2 | 1 6 1 1 | 15 32 | 5141 | 0.038062 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9629 Printed all single excitations greater than 0.196928 Printed all double excitations greater than 0.034917 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 32.4522 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.6859 % Double Excitation Contribution : 2.3141 % ||T1||/||T2|| : 6.4972 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 5 | 1 1 | 23 | | 0.986522 | +-----------------------------------------------------------------------------+ | 7 3 3 2 | 8 6 1 1 | 44 12 | 671 | -0.037200 | | 1 2 5 3 | 13 2 1 1 | 57 15 | 855 | -0.037200 | | 1 2 5 3 | 3 5 1 1 | 47 18 | 1016 | 0.039794 | | 8 5 1 5 | 2 9 1 1 | 2 49 | 5553 | 0.032655 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9893 Printed all single excitations greater than 0.197672 Printed all double excitations greater than 0.030424 ******************************************************************************* -------------------------- Symmetry class Nr.: 8 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 11427 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 7 Start vector guessed from diagonal ... selected element no. 15 Start vector guessed from diagonal ... selected element no. 23 SYMMETRY CLASS NR. 8 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.9922368897 27.0001392318 2 1.0165968093 27.6630063652 3 1.1738157212 31.9411505815 Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -105.224350445883161 @@ 8 2 -105.199990526217732 @@ 8 3 -105.042771614333873 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 27.0001 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1289 % Double Excitation Contribution (+/-): 0.2669 % / 0.6042 % ||T1||/||T2|| : 10.6675 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 3 | 1 1 | 15 | | 0.668886 | | 7 2 | 1 1 | 7 | | 0.668886 | +-----------------------------------------------------------------------------+ | 5 3 1 2 | 4 6 2 1 | 18 12 | (+) 645 | -0.004611 | | 1 3 5 2 | 11 6 1 1 | 55 12 | (-) 682 | 0.003959 | | 5 2 1 3 | 4 3 1 1 | 4 16 | (-) 859 | 0.003959 | | 6 2 2 3 | 3 2 1 1 | 31 15 | (+) 829 | -0.004611 | | 7 2 3 3 | 1 2 1 1 | 37 15 | (+) 835 | -0.011944 | | 7 2 3 3 | 3 2 1 1 | 39 15 | (+) 837 | 0.008097 | | 6 3 1 1 | 1 1 1 1 | 1 1 | (-) 1312 | -0.004303 | | 6 3 1 1 | 8 1 1 1 | 8 1 | (-) 1319 | 0.004355 | | 6 3 1 1 | 1 1 2 1 | 9 1 | (-) 1320 | -0.004097 | | 6 3 1 1 | 7 1 2 1 | 15 1 | (-) 1326 | -0.008531 | | 6 3 1 1 | 8 1 2 1 | 16 1 | (-) 1327 | 0.005559 | | 6 3 1 1 | 8 2 2 2 | 16 9 | (-) 1647 | 0.004340 | | 6 3 1 1 | 5 3 2 2 | 13 10 | (-) 1684 | -0.004125 | | 5 3 2 1 | 4 1 1 1 | 20 1 | (-) 1331 | 0.006815 | | 5 3 2 1 | 8 1 1 1 | 24 1 | (-) 1335 | 0.005464 | | 5 3 2 1 | 13 2 1 1 | 29 2 | (+) 1380 | 0.004104 | | 8 3 3 1 | 1 1 1 1 | 31 1 | (-) 1342 | -0.005544 | | 8 3 3 1 | 2 1 1 1 | 32 1 | (+) 1343 | -0.004104 | | 8 3 3 1 | 2 1 1 1 | 32 1 | (-) 1343 | 0.007953 | | 2 4 5 2 | 6 2 1 1 | 39 16 | (+) 1950 | -0.012743 | | 2 4 5 2 | 4 3 1 1 | 37 17 | (+) 1988 | 0.004856 | | 6 1 1 3 | 3 13 2 1 | 11 30 | (-) 2482 | 0.005378 | | 8 1 3 3 | 3 2 1 1 | 33 19 | (+) 2064 | 0.006741 | | 8 1 3 3 | 3 2 1 1 | 33 19 | (-) 2064 | -0.003856 | | 8 1 3 3 | 1 3 1 1 | 31 20 | (+) 2102 | -0.004427 | | 7 2 1 1 | 1 1 1 1 | 1 1 | (-) 2832 | -0.004303 | | 7 2 1 1 | 8 1 1 1 | 8 1 | (-) 2839 | 0.004355 | | 7 2 1 1 | 1 1 2 1 | 9 1 | (-) 2840 | -0.004097 | | 7 2 1 1 | 8 2 2 2 | 16 9 | (-) 3167 | 0.004340 | | 7 2 1 1 | 5 3 2 2 | 13 10 | (-) 3204 | -0.004125 | | 8 2 2 1 | 1 1 1 1 | 17 1 | (-) 2848 | -0.006815 | | 5 2 3 1 | 2 1 1 1 | 21 1 | (-) 2852 | -0.005464 | | 5 2 3 1 | 9 1 1 1 | 28 1 | (-) 2859 | -0.008531 | | 5 2 3 1 | 10 1 1 1 | 29 1 | (-) 2860 | 0.005559 | | 5 2 3 1 | 12 1 1 1 | 31 1 | (-) 2862 | -0.005544 | | 5 2 3 1 | 13 1 1 1 | 32 1 | (-) 2863 | 0.007953 | | 5 1 3 2 | 14 5 1 1 | 33 19 | (+) 3584 | -0.012743 | | 5 1 3 2 | 12 6 1 1 | 31 20 | (+) 3622 | 0.004856 | | 5 1 3 2 | 8 8 1 1 | 27 22 | (+) 3698 | 0.006741 | | 5 1 3 2 | 8 8 1 1 | 27 22 | (-) 3698 | -0.003856 | | 5 1 3 2 | 6 9 1 1 | 25 23 | (+) 3736 | -0.004427 | | 3 1 5 2 | 6 2 1 1 | 39 16 | (-) 3470 | 0.005378 | | 8 1 1 1 | 1 1 1 2 | 1 14 | (+) 4677 | -0.005760 | | 8 1 1 1 | 1 1 1 2 | 1 14 | (-) 4677 | 0.005529 | | 8 1 1 1 | 2 1 1 2 | 2 14 | (+) 4678 | -0.004156 | | 8 1 1 1 | 2 1 1 2 | 2 14 | (-) 4678 | -0.004686 | | 8 1 1 1 | 3 1 1 2 | 3 14 | (+) 4679 | -0.006544 | | 8 1 1 1 | 3 1 1 2 | 3 14 | (-) 4679 | 0.005874 | | 8 1 1 1 | 1 2 1 2 | 1 15 | (-) 4702 | -0.017567 | | 8 1 1 1 | 2 2 1 2 | 2 15 | (-) 4703 | 0.006638 | | 8 1 1 1 | 3 2 1 2 | 3 15 | (-) 4704 | 0.007705 | | 7 1 2 1 | 7 1 1 2 | 13 14 | (+) 4689 | 0.014353 | | 7 1 2 1 | 7 1 1 2 | 13 14 | (-) 4689 | -0.016707 | | 7 1 2 1 | 8 1 1 2 | 14 14 | (+) 4690 | 0.010093 | | 7 1 2 1 | 8 1 1 2 | 14 14 | (-) 4690 | -0.012505 | | 7 1 2 1 | 2 2 1 2 | 8 15 | (-) 4709 | -0.015392 | | 7 1 2 1 | 3 2 1 2 | 9 15 | (-) 4710 | 0.005541 | | 7 1 2 1 | 4 2 1 2 | 10 15 | (-) 4711 | 0.007884 | | 6 1 3 1 | 2 1 1 2 | 16 14 | (+) 4692 | 0.006818 | | 6 1 3 1 | 2 1 1 2 | 16 14 | (-) 4692 | -0.008269 | | 6 1 3 1 | 3 1 1 2 | 17 14 | (+) 4693 | -0.007744 | | 6 1 3 1 | 3 1 1 2 | 17 14 | (-) 4693 | 0.008447 | | 6 1 3 1 | 4 1 1 2 | 18 14 | (+) 4694 | 0.003853 | | 6 1 3 1 | 4 1 1 2 | 18 14 | (-) 4694 | -0.004756 | | 6 1 3 1 | 1 2 1 2 | 15 15 | (-) 4716 | -0.015494 | | 6 1 3 1 | 2 2 1 2 | 16 15 | (-) 4717 | 0.008944 | | 6 1 3 1 | 4 2 1 2 | 18 15 | (-) 4719 | 0.007097 | | 6 1 3 1 | 5 2 1 2 | 19 15 | (-) 4720 | -0.005968 | | 6 1 3 1 | 3 3 1 2 | 17 16 | (-) 4743 | -0.004407 | | 6 1 3 1 | 5 4 1 2 | 19 17 | (-) 4770 | -0.003815 | | 8 2 1 2 | 1 7 1 1 | 1 33 | (-) 5152 | -0.005968 | | 7 2 2 2 | 2 5 1 1 | 8 31 | (+) 5109 | -0.005760 | | 7 2 2 2 | 2 5 1 1 | 8 31 | (-) 5109 | 0.005529 | | 7 2 2 2 | 3 5 1 1 | 9 31 | (+) 5110 | 0.004156 | | 7 2 2 2 | 3 5 1 1 | 9 31 | (-) 5110 | 0.004686 | | 7 2 2 2 | 4 5 1 1 | 10 31 | (+) 5111 | -0.006544 | | 7 2 2 2 | 4 5 1 1 | 10 31 | (-) 5111 | 0.005874 | | 7 2 2 2 | 2 6 1 1 | 8 32 | (+) 5134 | 0.011944 | | 7 2 2 2 | 2 6 1 1 | 8 32 | (-) 5134 | -0.015392 | | 7 2 2 2 | 3 6 1 1 | 9 32 | (-) 5135 | 0.005541 | | 7 2 2 2 | 4 6 1 1 | 10 32 | (+) 5136 | -0.008097 | | 7 2 2 2 | 4 6 1 1 | 10 32 | (-) 5136 | 0.007884 | | 6 2 3 2 | 6 5 1 1 | 20 31 | (+) 5121 | 0.014353 | | 6 2 3 2 | 6 5 1 1 | 20 31 | (-) 5121 | -0.016707 | | 6 2 3 2 | 7 5 1 1 | 21 31 | (+) 5122 | 0.010093 | | 6 2 3 2 | 7 5 1 1 | 21 31 | (-) 5122 | -0.012505 | | 6 2 3 2 | 1 6 1 1 | 15 32 | (-) 5141 | -0.017567 | | 6 2 3 2 | 2 6 1 1 | 16 32 | (-) 5142 | 0.006638 | | 6 2 3 2 | 3 6 1 1 | 17 32 | (-) 5143 | 0.007705 | | 6 2 3 2 | 8 6 1 1 | 22 32 | (-) 5148 | -0.015494 | | 4 2 5 2 | 1 5 1 1 | 23 31 | (+) 5124 | 0.006818 | | 4 2 5 2 | 1 5 1 1 | 23 31 | (-) 5124 | -0.008269 | | 4 2 5 2 | 2 5 1 1 | 24 31 | (+) 5125 | -0.007744 | | 4 2 5 2 | 2 5 1 1 | 24 31 | (-) 5125 | 0.008447 | | 4 2 5 2 | 3 5 1 1 | 25 31 | (+) 5126 | 0.003853 | | 4 2 5 2 | 3 5 1 1 | 25 31 | (-) 5126 | -0.004756 | | 4 2 5 2 | 1 6 1 1 | 23 32 | (-) 5149 | 0.008944 | | 4 2 5 2 | 3 6 1 1 | 25 32 | (-) 5151 | 0.007097 | | 4 2 5 2 | 2 7 1 1 | 24 33 | (-) 5175 | -0.004407 | | 8 3 1 3 | 1 2 1 1 | 1 35 | (-) 5202 | -0.003815 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9494 Printed all single excitations greater than 0.199127 Printed all double excitations greater than 0.003733 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 27.6630 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9459 % Double Excitation Contribution (+/-): 0.3136 % / 0.7406 % ||T1||/||T2|| : 9.6883 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 3 | 1 1 | 15 | | -0.682841 | | 7 2 | 1 1 | 7 | | 0.682841 | +-----------------------------------------------------------------------------+ | 5 3 1 2 | 4 6 2 1 | 18 12 | (+) 645 | 0.004387 | | 5 3 1 2 | 4 6 2 1 | 18 12 | (-) 645 | 0.004796 | | 1 3 5 2 | 11 6 1 1 | 55 12 | (-) 682 | -0.004189 | | 5 2 1 3 | 4 3 1 1 | 4 16 | (-) 859 | 0.004189 | | 6 2 2 3 | 3 2 1 1 | 31 15 | (+) 829 | -0.004387 | | 6 2 2 3 | 3 2 1 1 | 31 15 | (-) 829 | -0.004796 | | 7 2 3 3 | 1 2 1 1 | 37 15 | (+) 835 | -0.012525 | | 7 2 3 3 | 3 2 1 1 | 39 15 | (+) 837 | 0.008882 | | 6 3 1 1 | 1 1 1 1 | 1 1 | (-) 1312 | 0.004450 | | 6 3 1 1 | 8 1 1 1 | 8 1 | (-) 1319 | -0.004587 | | 6 3 1 1 | 1 1 2 1 | 9 1 | (-) 1320 | 0.004289 | | 6 3 1 1 | 7 1 2 1 | 15 1 | (-) 1326 | 0.007161 | | 6 3 1 1 | 8 1 2 1 | 16 1 | (-) 1327 | -0.005659 | | 6 3 1 1 | 7 2 2 2 | 15 9 | (-) 1646 | 0.013333 | | 6 3 1 1 | 8 2 2 2 | 16 9 | (-) 1647 | -0.006542 | | 6 3 1 1 | 5 3 2 2 | 13 10 | (-) 1684 | -0.006867 | | 5 3 2 1 | 4 1 1 1 | 20 1 | (-) 1331 | -0.007161 | | 5 3 2 1 | 8 1 1 1 | 24 1 | (-) 1335 | -0.005659 | | 5 3 2 1 | 13 2 1 1 | 29 2 | (+) 1380 | 0.006571 | | 5 3 2 1 | 13 2 1 1 | 29 2 | (-) 1380 | -0.004753 | | 8 3 3 1 | 1 1 1 1 | 31 1 | (+) 1342 | -0.011468 | | 8 3 3 1 | 1 1 1 1 | 31 1 | (-) 1342 | 0.010547 | | 8 3 3 1 | 2 1 1 1 | 32 1 | (+) 1343 | 0.006571 | | 8 3 3 1 | 2 1 1 1 | 32 1 | (-) 1343 | -0.009164 | | 2 4 5 2 | 6 2 1 1 | 39 16 | (+) 1950 | -0.013276 | | 2 4 5 2 | 4 3 1 1 | 37 17 | (+) 1988 | 0.005054 | | 5 1 2 3 | 8 1 1 1 | 24 18 | (-) 2015 | -0.004647 | | 8 1 3 3 | 3 2 1 1 | 33 19 | (+) 2064 | 0.006849 | | 8 1 3 3 | 1 3 1 1 | 31 20 | (+) 2102 | -0.004677 | | 2 1 5 3 | 2 12 1 1 | 35 29 | (-) 2466 | -0.004647 | | 7 2 1 1 | 1 1 1 1 | 1 1 | (-) 2832 | -0.004450 | | 7 2 1 1 | 8 1 1 1 | 8 1 | (-) 2839 | 0.004587 | | 7 2 1 1 | 1 1 2 1 | 9 1 | (-) 2840 | -0.004289 | | 7 2 1 1 | 7 2 2 2 | 15 9 | (-) 3166 | -0.013333 | | 7 2 1 1 | 8 2 2 2 | 16 9 | (-) 3167 | 0.006542 | | 7 2 1 1 | 5 3 2 2 | 13 10 | (-) 3204 | 0.006867 | | 8 2 2 1 | 1 1 1 1 | 17 1 | (-) 2848 | -0.007161 | | 5 2 3 1 | 2 1 1 1 | 21 1 | (-) 2852 | -0.005659 | | 5 2 3 1 | 9 1 1 1 | 28 1 | (-) 2859 | -0.007161 | | 5 2 3 1 | 10 1 1 1 | 29 1 | (-) 2860 | 0.005659 | | 5 2 3 1 | 12 1 1 1 | 31 1 | (-) 2862 | -0.010547 | | 5 2 3 1 | 13 1 1 1 | 32 1 | (-) 2863 | 0.009164 | | 5 2 3 1 | 10 2 1 1 | 29 2 | (-) 2900 | 0.004753 | | 7 1 1 2 | 7 7 2 1 | 15 21 | (-) 3646 | 0.004647 | | 5 1 3 2 | 14 5 1 1 | 33 19 | (+) 3584 | 0.013276 | | 5 1 3 2 | 12 6 1 1 | 31 20 | (+) 3622 | -0.005054 | | 5 1 3 2 | 8 8 1 1 | 27 22 | (+) 3698 | -0.006849 | | 5 1 3 2 | 6 9 1 1 | 25 23 | (+) 3736 | 0.004677 | | 3 1 5 2 | 3 2 1 1 | 36 16 | (-) 3467 | 0.004647 | | 8 1 1 1 | 1 1 1 2 | 1 14 | (+) 4677 | -0.006054 | | 8 1 1 1 | 1 1 1 2 | 1 14 | (-) 4677 | 0.005778 | | 8 1 1 1 | 2 1 1 2 | 2 14 | (+) 4678 | -0.004387 | | 8 1 1 1 | 2 1 1 2 | 2 14 | (-) 4678 | -0.004796 | | 8 1 1 1 | 3 1 1 2 | 3 14 | (+) 4679 | -0.006843 | | 8 1 1 1 | 3 1 1 2 | 3 14 | (-) 4679 | 0.006125 | | 8 1 1 1 | 1 2 1 2 | 1 15 | (-) 4702 | -0.018407 | | 8 1 1 1 | 2 2 1 2 | 2 15 | (-) 4703 | 0.006889 | | 8 1 1 1 | 3 2 1 2 | 3 15 | (-) 4704 | 0.008029 | | 7 1 2 1 | 7 1 1 2 | 13 14 | (+) 4689 | 0.015141 | | 7 1 2 1 | 7 1 1 2 | 13 14 | (-) 4689 | -0.017773 | | 7 1 2 1 | 8 1 1 2 | 14 14 | (+) 4690 | 0.010557 | | 7 1 2 1 | 8 1 1 2 | 14 14 | (-) 4690 | -0.013150 | | 7 1 2 1 | 2 2 1 2 | 8 15 | (-) 4709 | -0.016815 | | 7 1 2 1 | 3 2 1 2 | 9 15 | (-) 4710 | 0.006481 | | 7 1 2 1 | 4 2 1 2 | 10 15 | (-) 4711 | 0.008285 | | 6 1 3 1 | 2 1 1 2 | 16 14 | (+) 4692 | 0.007041 | | 6 1 3 1 | 2 1 1 2 | 16 14 | (-) 4692 | -0.008574 | | 6 1 3 1 | 3 1 1 2 | 17 14 | (+) 4693 | -0.008097 | | 6 1 3 1 | 3 1 1 2 | 17 14 | (-) 4693 | 0.008859 | | 6 1 3 1 | 4 1 1 2 | 18 14 | (-) 4694 | -0.004919 | | 6 1 3 1 | 1 2 1 2 | 15 15 | (-) 4716 | -0.016418 | | 6 1 3 1 | 2 2 1 2 | 16 15 | (-) 4717 | 0.009531 | | 6 1 3 1 | 4 2 1 2 | 18 15 | (-) 4719 | 0.007293 | | 6 1 3 1 | 5 2 1 2 | 19 15 | (-) 4720 | -0.006325 | | 6 1 3 1 | 3 3 1 2 | 17 16 | (-) 4743 | -0.004791 | | 6 1 3 1 | 5 4 1 2 | 19 17 | (-) 4770 | -0.004266 | | 8 2 1 2 | 1 7 1 1 | 1 33 | (-) 5152 | 0.006325 | | 7 2 2 2 | 2 5 1 1 | 8 31 | (+) 5109 | 0.006054 | | 7 2 2 2 | 2 5 1 1 | 8 31 | (-) 5109 | -0.005778 | | 7 2 2 2 | 3 5 1 1 | 9 31 | (+) 5110 | -0.004387 | | 7 2 2 2 | 3 5 1 1 | 9 31 | (-) 5110 | -0.004796 | | 7 2 2 2 | 4 5 1 1 | 10 31 | (+) 5111 | 0.006843 | | 7 2 2 2 | 4 5 1 1 | 10 31 | (-) 5111 | -0.006125 | | 7 2 2 2 | 2 6 1 1 | 8 32 | (+) 5134 | -0.012525 | | 7 2 2 2 | 2 6 1 1 | 8 32 | (-) 5134 | 0.016815 | | 7 2 2 2 | 3 6 1 1 | 9 32 | (-) 5135 | -0.006481 | | 7 2 2 2 | 4 6 1 1 | 10 32 | (+) 5136 | 0.008882 | | 7 2 2 2 | 4 6 1 1 | 10 32 | (-) 5136 | -0.008285 | | 6 2 3 2 | 6 5 1 1 | 20 31 | (+) 5121 | -0.015141 | | 6 2 3 2 | 6 5 1 1 | 20 31 | (-) 5121 | 0.017773 | | 6 2 3 2 | 7 5 1 1 | 21 31 | (+) 5122 | -0.010557 | | 6 2 3 2 | 7 5 1 1 | 21 31 | (-) 5122 | 0.013150 | | 6 2 3 2 | 1 6 1 1 | 15 32 | (-) 5141 | 0.018407 | | 6 2 3 2 | 2 6 1 1 | 16 32 | (-) 5142 | -0.006889 | | 6 2 3 2 | 3 6 1 1 | 17 32 | (-) 5143 | -0.008029 | | 6 2 3 2 | 8 6 1 1 | 22 32 | (-) 5148 | 0.016418 | | 4 2 5 2 | 1 5 1 1 | 23 31 | (+) 5124 | -0.007041 | | 4 2 5 2 | 1 5 1 1 | 23 31 | (-) 5124 | 0.008574 | | 4 2 5 2 | 2 5 1 1 | 24 31 | (+) 5125 | 0.008097 | | 4 2 5 2 | 2 5 1 1 | 24 31 | (-) 5125 | -0.008859 | | 4 2 5 2 | 3 5 1 1 | 25 31 | (-) 5126 | 0.004919 | | 4 2 5 2 | 1 6 1 1 | 23 32 | (-) 5149 | -0.009531 | | 4 2 5 2 | 3 6 1 1 | 25 32 | (-) 5151 | -0.007293 | | 4 2 5 2 | 2 7 1 1 | 24 33 | (-) 5175 | 0.004791 | | 8 3 1 3 | 1 2 1 1 | 1 35 | (-) 5202 | 0.004266 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9699 Printed all single excitations greater than 0.198943 Printed all double excitations greater than 0.004107 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 31.9412 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3712 % Double Excitation Contribution (+/-): 0.1400 % / 0.4888 % ||T1||/||T2|| : 12.5713 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 5 | 1 1 | 23 | | 0.984360 | +-----------------------------------------------------------------------------+ | 7 3 3 2 | 8 6 1 1 | 44 12 | (-) 671 | -0.018129 | | 1 2 5 3 | 13 2 1 1 | 57 15 | (-) 855 | -0.018129 | | 1 2 5 3 | 3 5 1 1 | 47 18 | (-) 1016 | 0.016744 | | 8 5 1 5 | 2 9 1 1 | 2 49 | (-) 5553 | -0.015966 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9850 Printed all single excitations greater than 0.199370 Printed all double excitations greater than 0.015859 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 54 Number of t2 amplitudes : 6861 Total number of amplitudes in ccsd : 6915 Iter. 1: Coupled cluster RSTAR energy : -106.2165873355423713 Iter. 1: Coupled cluster CCSD energy : -106.2250956263438866 Iter. 2: Coupled cluster CCSD energy : -106.2285034655583615 Iter. 3: Coupled cluster CCSD energy : -106.2284812258256608 Iter. 4: Coupled cluster CCSD energy : -106.2284763581065619 Iter. 5: Coupled cluster CCSD energy : -106.2284805233898624 Iter. 6: Coupled cluster CCSD energy : -106.2284802792410972 Iter. 7: Coupled cluster CCSD energy : -106.2284803382324156 Iter. 8: Coupled cluster CCSD energy : -106.2284803563000963 Iter. 9: Coupled cluster CCSD energy : -106.2284803502393231 CCSD energy converged to within 0.10D-07 is -106.228480350239 Final 2-norm of the CC vector function: 2.62542282D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -105.9216706147 Total RSTAR energy: -106.2165873355 Total CCSD energy: -106.2284803502 +--------------------------------------------+ ! Calculating singlet intermediates for CCLR ! +--------------------------------------------+ E-intermediates calculated Fock-intermediate calculated Gamma-intermediate calculated BF-intermediate calculated C-intermediate calculated D-intermediate calculated +--------------------------------------------+ ! Calculating triplet intermediates for CCLR ! +--------------------------------------------+ Triplet D and CD intermediate calculated ******************************************************************* * * *---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------* * * *---------- CALCULATION OF EXCITATION ENERGIES >---------* * * ******************************************************************* +---------------------------+ ! CCSD Excitation Energies ! +---------------------------+ -------------------------- Symmetry class Nr.: 1 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 6915 Converging for 3 roots. Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 1 MULTIPLICITY 1 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.6927760139 18.8513942857 2 0.7124983279 19.3880657490 3 0.8031827373 21.8557140566 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -105.535704336339904 @@ 1 2 -105.515982022354748 @@ 1 3 -105.425297612899442 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 18.8514 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.2476 % Double Excitation Contribution : 3.7524 % ||T1||/||T2|| : 5.0645 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 14 | | -0.390932 | | 1 1 | 2 2 | 15 | | 0.234631 | | 5 5 | 1 1 | 41 | | 0.863922 | +-----------------------------------------------------------------------------+ | 5 1 5 1 | 1 1 1 2 | 41 14 | 834 | 0.043561 | | 5 1 5 1 | 1 2 1 2 | 41 15 | 835 | 0.041259 | | 5 5 5 5 | 1 1 1 1 | 41 41 | 861 | 0.061174 | | 6 5 2 1 | 2 1 1 2 | 30 15 | 3693 | -0.040533 | | 7 5 3 1 | 2 1 1 2 | 38 15 | 3961 | -0.040533 | | 1 1 5 5 | 2 1 1 1 | 46 45 | 4323 | 0.040891 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9831 Printed all single excitations greater than 0.196212 Printed all double excitations greater than 0.038742 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.3881 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.9840 % Double Excitation Contribution : 4.0160 % ||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 | 1 2 | 14 | | 0.881092 | | 5 5 | 1 1 | 41 | | 0.394889 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 2 | 14 14 | 105 | 0.065391 | | 5 1 5 1 | 1 1 1 2 | 41 14 | 834 | 0.082035 | | 1 5 5 1 | 1 1 1 2 | 45 15 | 4248 | 0.045123 | | 1 1 5 5 | 1 1 1 1 | 45 45 | 4278 | 0.045143 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9733 Printed all single excitations greater than 0.195943 Printed all double excitations greater than 0.040080 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 21.8557 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.3723 % Double Excitation Contribution : 4.6277 % ||T1||/||T2|| : 4.5397 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 2 | 15 | | 0.935358 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 15 14 | 119 | 0.093896 | | 5 1 5 1 | 1 2 1 2 | 41 15 | 835 | 0.058750 | | 1 5 5 1 | 2 1 1 2 | 46 15 | 4293 | 0.051799 | | 1 6 5 2 | 2 2 1 1 | 46 30 | 4308 | -0.044614 | | 1 7 5 3 | 2 2 1 1 | 46 38 | 4316 | -0.044614 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9454 Printed all single excitations greater than 0.195318 Printed all double excitations greater than 0.043024 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 13776 Converging for 3 roots. Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 1 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.6011038807 16.3568686481 2 0.6872923986 18.7021775228 3 0.7843184278 21.3423900826 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -105.627376469527960 @@ 1 2 -105.541187951641419 @@ 1 3 -105.444161922411482 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.3569 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3936 % Double Excitation Contribution (+/-): 0.1900 % / 0.4164 % ||T1||/||T2|| : 12.8024 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 14 | | 0.664009 | | 5 5 | 1 1 | 41 | | 0.703421 | +-----------------------------------------------------------------------------+ | 5 1 5 1 | 1 1 1 2 | 41 14 | (+) 834 | 0.020359 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9675 Printed all single excitations greater than 0.199393 Printed all double excitations greater than 0.015575 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.7022 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6430 % Double Excitation Contribution (+/-): 0.3227 % / 1.0343 % ||T1||/||T2|| : 8.5259 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 14 | | 0.717393 | | 1 1 | 2 2 | 15 | | -0.318750 | | 5 5 | 1 1 | 41 | | -0.602086 | +-----------------------------------------------------------------------------+ | 5 1 5 1 | 1 1 1 2 | 41 14 | (-) 834 | 0.039815 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9901 Printed all single excitations greater than 0.198638 Printed all double excitations greater than 0.023298 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 21.3424 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6272 % Double Excitation Contribution (+/-): 0.3007 % / 1.0722 % ||T1||/||T2|| : 8.4760 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 2 | 15 | | 0.918668 | | 5 5 | 1 1 | 41 | | -0.334745 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 15 14 | (-) 119 | -0.030418 | | 5 1 5 1 | 1 2 1 2 | 41 15 | (-) 835 | 0.040819 | | 1 1 5 5 | 2 1 1 1 | 46 45 | (-) 4323 | -0.026113 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9794 Printed all single excitations greater than 0.198622 Printed all double excitations greater than 0.023434 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 6244 Converging for 3 roots. Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 2 MULTIPLICITY 1 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.6474204848 17.6172075575 2 0.6707206033 18.2512360338 3 1.0555416918 28.7227505247 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -105.581059865430419 @@ 2 2 -105.557759746944896 @@ 2 3 -105.172938658457142 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 17.6172 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.1875 % Double Excitation Contribution : 3.8125 % ||T1||/||T2|| : 5.0229 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 5 | 1 1 | 31 | | 0.961267 | +-----------------------------------------------------------------------------+ | 1 5 2 5 | 13 4 1 1 | 27 44 | 1661 | 0.051818 | | 4 5 3 5 | 1 4 1 1 | 28 44 | 1662 | -0.049251 | | 6 5 5 5 | 8 3 1 1 | 38 43 | 1634 | 0.064886 | | 6 5 1 1 | 5 13 1 1 | 5 13 | 3411 | 0.046976 | | 6 5 1 1 | 6 13 1 1 | 6 13 | 3412 | -0.044983 | | 6 5 1 1 | 6 13 2 1 | 14 13 | 3420 | -0.042219 | | 5 5 2 1 | 5 13 1 1 | 21 13 | 3427 | 0.053573 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9707 Printed all single excitations greater than 0.196150 Printed all double excitations greater than 0.039051 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.2512 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.7686 % Double Excitation Contribution : 4.2314 % ||T1||/||T2|| : 4.7574 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 8 | | 0.958048 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 11 2 1 | 12 11 | 392 | 0.094482 | | 2 1 1 1 | 1 12 1 1 | 1 12 | 419 | 0.054726 | | 2 1 1 1 | 2 12 1 1 | 2 12 | 420 | -0.042451 | | 8 1 3 5 | 1 4 1 1 | 31 48 | 4837 | -0.043899 | | 2 1 5 5 | 6 4 1 1 | 39 48 | 4845 | -0.043909 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9672 Printed all single excitations greater than 0.195723 Printed all double excitations greater than 0.041141 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 28.7228 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.6858 % Double Excitation Contribution : 4.3142 % ||T1||/||T2|| : 4.7095 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 15 | | 0.960215 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 8 2 2 | 10 21 | 770 | 0.061925 | | 1 1 2 1 | 9 8 1 2 | 23 21 | 783 | 0.057297 | | 4 1 3 1 | 3 8 1 2 | 30 21 | 790 | 0.043842 | | 6 1 5 1 | 7 8 1 2 | 37 21 | 797 | 0.055478 | | 6 5 5 5 | 8 3 1 1 | 38 43 | 1634 | 0.044576 | | 5 5 2 1 | 5 13 1 1 | 21 13 | 3427 | 0.042433 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9685 Printed all single excitations greater than 0.195638 Printed all double excitations greater than 0.041541 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 12450 Converging for 3 roots. Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 2 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5672195085 15.4348279769 2 0.6592370489 17.9387526243 3 1.0330204008 28.1099150223 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -105.661260841751314 @@ 2 2 -105.569243301294293 @@ 2 3 -105.195459949461380 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.4348 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2432 % Double Excitation Contribution (+/-): 0.1346 % / 0.6222 % ||T1||/||T2|| : 11.4513 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 8 | | -0.247718 | | 6 5 | 1 1 | 31 | | 0.935592 | | 6 5 | 2 1 | 32 | | -0.225931 | +-----------------------------------------------------------------------------+ | 1 5 2 5 | 13 4 1 1 | 27 44 | (-) 1661 | -0.018845 | | 6 5 5 5 | 8 3 1 1 | 38 43 | (-) 1634 | -0.022679 | | 6 5 1 1 | 6 13 1 1 | 6 13 | (-) 3412 | 0.018012 | | 6 5 1 1 | 6 13 2 1 | 14 13 | (-) 3420 | 0.019918 | | 5 5 2 1 | 5 13 1 1 | 21 13 | (-) 3427 | -0.020500 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9949 Printed all single excitations greater than 0.199242 Printed all double excitations greater than 0.017399 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.9388 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7302 % Double Excitation Contribution (+/-): 0.2804 % / 0.9894 % ||T1||/||T2|| : 8.8176 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 8 | | 0.956686 | | 6 5 | 1 1 | 31 | | 0.230013 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 11 2 1 | 12 11 | (-) 392 | -0.030345 | | 2 1 1 1 | 1 12 1 1 | 1 12 | (-) 419 | -0.028878 | | 2 1 1 1 | 2 12 1 1 | 2 12 | (-) 420 | 0.023564 | | 6 1 1 5 | 6 5 1 1 | 6 49 | (-) 4852 | -0.025083 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9854 Printed all single excitations greater than 0.198726 Printed all double excitations greater than 0.022538 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 28.1099 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7436 % Double Excitation Contribution (+/-): 0.3019 % / 0.9545 % ||T1||/||T2|| : 8.8653 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 15 | | 0.783950 | | 6 5 | 2 1 | 32 | | -0.572199 | +-----------------------------------------------------------------------------+ | 6 1 5 1 | 7 8 1 2 | 37 21 | (-) 797 | -0.023901 | | 6 5 5 5 | 8 3 1 1 | 38 43 | (-) 1634 | 0.042073 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9718 Printed all single excitations greater than 0.198740 Printed all double excitations greater than 0.022418 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 6244 Converging for 3 roots. Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 3 MULTIPLICITY 1 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.6474204849 17.6172075598 2 0.6707206035 18.2512360391 3 1.0555416919 28.7227505268 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -105.581059865346376 @@ 3 2 -105.557759746750051 @@ 3 3 -105.172938658380545 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 17.6172 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.1875 % Double Excitation Contribution : 3.8125 % ||T1||/||T2|| : 5.0229 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 5 | 1 1 | 31 | | 0.961267 | +-----------------------------------------------------------------------------+ | 1 5 3 5 | 10 4 1 1 | 27 44 | 1661 | 0.051818 | | 1 5 3 5 | 11 4 1 1 | 28 44 | 1662 | -0.049251 | | 7 5 5 5 | 8 3 1 1 | 38 43 | 1634 | 0.064886 | | 7 5 1 1 | 6 13 1 1 | 6 13 | 3412 | -0.042219 | | 7 5 1 1 | 5 13 2 1 | 13 13 | 3419 | 0.046976 | | 7 5 1 1 | 6 13 2 1 | 14 13 | 3420 | -0.044983 | | 5 5 3 1 | 2 13 1 1 | 21 13 | 3427 | 0.053573 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9707 Printed all single excitations greater than 0.196150 Printed all double excitations greater than 0.039051 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.2512 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.7686 % Double Excitation Contribution : 4.2314 % ||T1||/||T2|| : 4.7574 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 8 | | 0.958049 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 11 2 1 | 12 11 | 392 | 0.094482 | | 3 1 1 1 | 1 12 1 1 | 1 12 | 419 | 0.054726 | | 3 1 1 1 | 2 12 1 1 | 2 12 | 420 | -0.042451 | | 5 1 3 5 | 12 4 1 1 | 31 48 | 4837 | -0.043909 | | 3 1 5 5 | 6 4 1 1 | 39 48 | 4845 | -0.043899 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9672 Printed all single excitations greater than 0.195723 Printed all double excitations greater than 0.041141 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 28.7228 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.6858 % Double Excitation Contribution : 4.3142 % ||T1||/||T2|| : 4.7095 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 18 | | 0.960215 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 13 1 2 | 2 26 | 952 | 0.057297 | | 3 1 1 1 | 2 13 2 2 | 9 26 | 959 | 0.055478 | | 1 1 3 1 | 3 12 1 2 | 20 25 | 932 | 0.061925 | | 7 1 5 1 | 3 12 1 2 | 33 25 | 945 | 0.043842 | | 7 5 5 5 | 8 3 1 1 | 38 43 | 1634 | 0.044576 | | 5 5 3 1 | 2 13 1 1 | 21 13 | 3427 | 0.042433 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9685 Printed all single excitations greater than 0.195638 Printed all double excitations greater than 0.041541 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 12450 Converging for 3 roots. Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 3 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5672195085 15.4348279768 2 0.6592370492 17.9387526299 3 1.0330204009 28.1099150243 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -105.661260841751940 @@ 3 2 -105.569243301088690 @@ 3 3 -105.195459949388251 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.4348 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2432 % Double Excitation Contribution (+/-): 0.1346 % / 0.6222 % ||T1||/||T2|| : 11.4513 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 8 | | -0.247718 | | 7 5 | 1 1 | 31 | | 0.935592 | | 7 5 | 2 1 | 32 | | -0.225931 | +-----------------------------------------------------------------------------+ | 1 5 3 5 | 10 4 1 1 | 27 44 | (-) 1661 | -0.018845 | | 7 5 5 5 | 8 3 1 1 | 38 43 | (-) 1634 | -0.022679 | | 7 5 1 1 | 6 13 1 1 | 6 13 | (-) 3412 | 0.019918 | | 7 5 1 1 | 6 13 2 1 | 14 13 | (-) 3420 | 0.018012 | | 5 5 3 1 | 2 13 1 1 | 21 13 | (-) 3427 | -0.020500 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9949 Printed all single excitations greater than 0.199242 Printed all double excitations greater than 0.017399 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.9388 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7302 % Double Excitation Contribution (+/-): 0.2804 % / 0.9894 % ||T1||/||T2|| : 8.8176 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 8 | | 0.956686 | | 7 5 | 1 1 | 31 | | 0.230013 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 11 2 1 | 12 11 | (-) 392 | -0.030345 | | 3 1 1 1 | 1 12 1 1 | 1 12 | (-) 419 | -0.028878 | | 3 1 1 1 | 2 12 1 1 | 2 12 | (-) 420 | 0.023564 | | 7 1 1 5 | 6 5 1 1 | 6 49 | (-) 4852 | -0.025083 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9854 Printed all single excitations greater than 0.198726 Printed all double excitations greater than 0.022538 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 28.1099 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7436 % Double Excitation Contribution (+/-): 0.3019 % / 0.9545 % ||T1||/||T2|| : 8.8653 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 18 | | 0.783950 | | 7 5 | 2 1 | 32 | | -0.572199 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 13 2 2 | 9 26 | (-) 959 | -0.023901 | | 7 5 5 5 | 8 3 1 1 | 38 43 | (-) 1634 | 0.042073 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9718 Printed all single excitations greater than 0.198740 Printed all double excitations greater than 0.022418 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 5734 Converging for 3 roots. Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 4 MULTIPLICITY 1 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.0421588733 28.3585855098 2 1.0453868362 28.4464228485 3 1.2039914862 32.7622749175 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -105.186321476914983 @@ 4 2 -105.183093514016321 @@ 4 3 -105.024488864004383 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 28.3586 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.9971 % Double Excitation Contribution : 4.0029 % ||T1||/||T2|| : 4.8972 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 14 | | 0.691077 | | 3 2 | 1 1 | 7 | | 0.691077 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 3 3 2 2 | 6 16 | 1795 | 0.042016 | | 2 1 3 1 | 3 2 1 2 | 16 15 | 1782 | 0.045492 | | 2 1 3 1 | 7 3 1 2 | 20 16 | 1809 | 0.041477 | | 4 2 1 2 | 3 6 1 1 | 3 32 | 2160 | 0.045492 | | 3 2 2 2 | 1 7 1 1 | 7 33 | 2187 | 0.041477 | | 8 2 5 2 | 3 6 1 1 | 23 32 | 2180 | 0.042016 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9830 Printed all single excitations greater than 0.195956 Printed all double excitations greater than 0.040014 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 28.4464 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.9341 % Double Excitation Contribution : 4.0659 % ||T1||/||T2|| : 4.8574 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 14 | | -0.690962 | | 3 2 | 1 1 | 7 | | 0.690962 | +-----------------------------------------------------------------------------+ | 2 1 3 1 | 3 2 1 2 | 16 15 | 1782 | 0.045163 | | 2 1 3 1 | 7 3 1 2 | 20 16 | 1809 | 0.041593 | | 4 2 1 2 | 3 6 1 1 | 3 32 | 2160 | -0.045163 | | 3 2 2 2 | 1 7 1 1 | 7 33 | 2187 | -0.041592 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9810 Printed all single excitations greater than 0.195892 Printed all double excitations greater than 0.040328 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 32.7623 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.4119 % Double Excitation Contribution : 6.5881 % ||T1||/||T2|| : 3.7655 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 2 | 4 | | 0.962147 | +-----------------------------------------------------------------------------+ | 7 6 5 5 | 1 1 1 1 | 31 31 | 1171 | 0.078966 | | 2 1 3 1 | 2 8 1 1 | 15 8 | 1620 | 0.062528 | | 7 6 1 1 | 1 1 2 2 | 9 9 | 3015 | -0.105569 | | 7 6 1 1 | 2 1 2 2 | 10 9 | 3016 | 0.055221 | | 7 6 1 1 | 1 2 2 2 | 9 10 | 3055 | 0.055221 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9763 Printed all single excitations greater than 0.193300 Printed all double excitations greater than 0.051335 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 11445 Converging for 3 roots. Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 4 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.0288486695 27.9963964386 2 1.0468571416 28.4864318935 3 1.1954478998 32.5297921039 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -105.199631680777699 @@ 4 2 -105.181623208620167 @@ 4 3 -105.033032450460070 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 27.9964 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7726 % Double Excitation Contribution (+/-): 0.2961 % / 0.9313 % ||T1||/||T2|| : 8.9707 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 14 | | 0.698979 | | 3 2 | 1 1 | 7 | | 0.698979 | +-----------------------------------------------------------------------------+ | 2 1 3 1 | 3 2 1 2 | 16 15 | (-) 1782 | -0.023429 | | 4 2 1 2 | 3 6 1 1 | 3 32 | (-) 2160 | -0.023429 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9891 Printed all single excitations greater than 0.198769 Printed all double excitations greater than 0.022157 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 28.4864 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6691 % Double Excitation Contribution (+/-): 0.3039 % / 1.0270 % ||T1||/||T2|| : 8.6101 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 14 | | -0.700769 | | 3 2 | 1 1 | 7 | | 0.700769 | +-----------------------------------------------------------------------------+ | 2 1 3 1 | 3 2 1 2 | 16 15 | (-) 1782 | -0.023421 | | 4 2 1 2 | 3 6 1 1 | 3 32 | (-) 2160 | 0.023421 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9916 Printed all single excitations greater than 0.198665 Printed all double excitations greater than 0.023073 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 32.5298 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7757 % Double Excitation Contribution (+/-): 0.2236 % / 1.0007 % ||T1||/||T2|| : 8.9821 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 2 | 4 | | 0.986971 | +-----------------------------------------------------------------------------+ | 2 1 3 1 | 2 8 1 1 | 15 8 | (-) 1620 | -0.027549 | | 4 1 5 5 | 2 8 1 1 | 24 52 | (-) 5585 | -0.025313 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9877 Printed all single excitations greater than 0.198772 Printed all double excitations greater than 0.022130 ******************************************************************************* -------------------------- Symmetry class Nr.: 5 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 6750 Converging for 3 roots. Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 26 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 27 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 5 MULTIPLICITY 1 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.6574322602 17.8896418253 2 0.7003916722 19.0586268903 3 0.7760080765 21.1162539184 Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -105.571048090003899 @@ 5 2 -105.528088678016786 @@ 5 3 -105.452472273784679 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 17.8896 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.8712 % Double Excitation Contribution : 4.1288 % ||T1||/||T2|| : 4.8187 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 5 | 1 1 | 45 | | 0.931489 | | 5 1 | 1 2 | 15 | | 0.268607 | +-----------------------------------------------------------------------------+ | 6 1 2 1 | 1 1 1 2 | 29 14 | 770 | 0.048310 | | 5 5 1 5 | 9 3 2 1 | 23 43 | 2417 | 0.059849 | | 1 5 5 5 | 9 2 1 1 | 53 42 | 2390 | 0.101357 | | 6 6 1 5 | 5 3 1 1 | 5 33 | 4363 | -0.041340 | | 7 7 1 5 | 5 3 1 1 | 5 33 | 5883 | -0.041340 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9795 Printed all single excitations greater than 0.195828 Printed all double excitations greater than 0.040639 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.0586 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.2931 % Double Excitation Contribution : 4.7069 % ||T1||/||T2|| : 4.4995 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 5 | 1 1 | 45 | | -0.248746 | | 1 5 | 2 1 | 46 | | 0.476120 | | 5 1 | 1 2 | 15 | | 0.811226 | +-----------------------------------------------------------------------------+ | 6 1 2 1 | 1 1 1 2 | 29 14 | 770 | 0.063712 | | 6 1 2 1 | 2 1 1 2 | 30 14 | 771 | 0.057763 | | 1 1 5 1 | 12 1 1 2 | 56 14 | 797 | 0.089418 | | 1 5 5 5 | 6 3 1 1 | 50 43 | 2444 | 0.053574 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9823 Printed all single excitations greater than 0.195236 Printed all double excitations greater than 0.043391 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 21.1163 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.7788 % Double Excitation Contribution : 4.2212 % ||T1||/||T2|| : 4.7634 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 5 | 2 1 | 46 | | 0.854344 | | 5 1 | 1 2 | 15 | | -0.451370 | +-----------------------------------------------------------------------------+ | 7 2 3 2 | 6 2 1 1 | 42 28 | 1581 | -0.042045 | | 5 3 1 3 | 4 3 2 1 | 18 36 | 2013 | -0.042045 | | 5 5 1 5 | 6 4 2 1 | 20 44 | 2471 | 0.091860 | | 1 5 5 5 | 10 2 1 1 | 54 42 | 2391 | 0.046365 | | 1 5 5 5 | 6 3 1 1 | 50 43 | 2444 | 0.052153 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9749 Printed all single excitations greater than 0.195733 Printed all double excitations greater than 0.041091 ******************************************************************************* -------------------------- Symmetry class Nr.: 5 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 13443 Converging for 3 roots. Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 29 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 30 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 5 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5939468676 16.1621164139 2 0.6872536343 18.7011226922 3 0.7656303163 20.8338607003 Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -105.634533482665617 @@ 5 2 -105.541226715956427 @@ 5 3 -105.462850033916382 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.1621 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3985 % Double Excitation Contribution (+/-): 0.1221 % / 0.4795 % ||T1||/||T2|| : 12.8547 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 5 | 1 1 | 45 | | 0.857403 | | 5 1 | 1 2 | 15 | | 0.464456 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 14 1 1 1 | 14 1 | (-) 14 | 0.004360 | | 5 1 1 1 | 3 1 2 1 | 17 1 | (-) 17 | 0.003146 | | 5 1 1 1 | 3 1 2 2 | 17 14 | (-) 758 | 0.003489 | | 5 1 1 1 | 5 1 2 2 | 19 14 | (-) 760 | 0.004118 | | 5 1 1 1 | 6 1 2 2 | 20 14 | (+) 761 | -0.003283 | | 5 1 1 1 | 3 2 1 2 | 3 15 | (-) 801 | -0.007699 | | 5 1 1 1 | 12 2 2 2 | 26 15 | (-) 824 | -0.006405 | | 5 1 1 1 | 7 4 1 2 | 7 17 | (+) 919 | 0.003199 | | 5 1 1 1 | 6 4 2 2 | 20 17 | (-) 932 | 0.003978 | | 5 1 1 1 | 3 5 2 2 | 17 18 | (-) 986 | 0.006858 | | 5 1 1 1 | 1 6 1 2 | 1 19 | (+) 1027 | -0.003452 | | 5 1 1 1 | 14 6 1 2 | 14 19 | (-) 1040 | -0.006047 | | 6 1 2 1 | 1 1 1 2 | 29 14 | (-) 770 | -0.008071 | | 6 1 2 1 | 2 1 1 2 | 30 14 | (-) 771 | -0.004774 | | 6 1 2 1 | 5 1 1 2 | 33 14 | (-) 774 | 0.008217 | | 7 1 3 1 | 6 1 1 2 | 42 14 | (-) 783 | -0.008735 | | 7 1 3 1 | 8 1 1 2 | 44 14 | (-) 785 | 0.004640 | | 7 1 3 1 | 8 5 1 2 | 44 18 | (-) 1013 | 0.003542 | | 1 1 5 1 | 5 1 1 2 | 49 14 | (-) 790 | -0.008735 | | 1 1 5 1 | 7 1 1 2 | 51 14 | (-) 792 | 0.004640 | | 1 1 5 1 | 12 1 1 2 | 56 14 | (-) 797 | -0.009150 | | 1 1 5 1 | 13 1 1 2 | 57 14 | (+) 798 | -0.003587 | | 1 1 5 1 | 13 1 1 2 | 57 14 | (-) 798 | 0.009261 | | 5 2 1 2 | 14 2 2 1 | 28 28 | (-) 1567 | -0.006990 | | 5 2 1 2 | 11 3 1 1 | 11 29 | (-) 1607 | -0.003845 | | 5 2 1 2 | 11 3 2 1 | 25 29 | (-) 1621 | -0.003331 | | 6 2 2 2 | 3 1 1 1 | 31 27 | (-) 1513 | 0.004848 | | 7 2 3 2 | 8 1 1 1 | 44 27 | (+) 1526 | 0.005859 | | 7 2 3 2 | 8 1 1 1 | 44 27 | (-) 1526 | 0.011063 | | 7 2 3 2 | 5 2 1 1 | 41 28 | (+) 1580 | -0.008632 | | 7 2 3 2 | 5 2 1 1 | 41 28 | (-) 1580 | -0.014643 | | 7 2 3 2 | 2 3 1 1 | 38 29 | (+) 1634 | -0.004330 | | 7 2 3 2 | 2 3 1 1 | 38 29 | (-) 1634 | -0.005497 | | 5 3 1 3 | 7 2 1 1 | 7 35 | (-) 1945 | 0.004848 | | 5 3 1 3 | 6 2 2 1 | 20 35 | (+) 1958 | 0.005859 | | 5 3 1 3 | 6 2 2 1 | 20 35 | (-) 1958 | 0.011063 | | 5 3 1 3 | 4 3 1 1 | 4 36 | (-) 1999 | -0.006990 | | 5 3 1 3 | 3 3 2 1 | 17 36 | (+) 2012 | -0.008632 | | 5 3 1 3 | 3 3 2 1 | 17 36 | (-) 2012 | -0.014643 | | 5 3 1 3 | 1 4 1 1 | 1 37 | (-) 2053 | -0.003331 | | 5 3 1 3 | 14 4 1 1 | 14 37 | (+) 2066 | -0.004330 | | 5 3 1 3 | 14 4 1 1 | 14 37 | (-) 2066 | -0.005497 | | 7 3 3 3 | 8 3 1 1 | 44 36 | (-) 2039 | -0.003845 | | 5 5 1 5 | 9 3 1 1 | 9 43 | (-) 2403 | -0.010559 | | 5 5 1 5 | 11 3 1 1 | 11 43 | (-) 2405 | 0.004304 | | 5 5 1 5 | 2 3 2 1 | 16 43 | (-) 2410 | -0.010559 | | 5 5 1 5 | 4 3 2 1 | 18 43 | (-) 2412 | 0.004304 | | 5 5 1 5 | 9 3 2 1 | 23 43 | (-) 2417 | -0.010739 | | 5 5 1 5 | 10 3 2 1 | 24 43 | (-) 2418 | 0.014035 | | 5 5 1 5 | 13 3 2 1 | 27 43 | (-) 2421 | -0.009644 | | 5 5 1 5 | 14 3 2 1 | 28 43 | (-) 2422 | 0.004274 | | 5 5 1 5 | 6 4 2 1 | 20 44 | (-) 2471 | -0.003630 | | 5 5 1 5 | 11 7 1 1 | 11 47 | (-) 2633 | -0.006099 | | 7 5 3 5 | 8 5 1 1 | 44 45 | (+) 2552 | -0.004289 | | 7 5 3 5 | 8 5 1 1 | 44 45 | (-) 2552 | -0.009150 | | 7 5 3 5 | 5 6 1 1 | 41 46 | (+) 2606 | 0.006371 | | 7 5 3 5 | 5 6 1 1 | 41 46 | (-) 2606 | -0.006804 | | 7 5 3 5 | 6 6 1 1 | 42 46 | (-) 2607 | -0.003879 | | 7 5 3 5 | 2 7 1 1 | 38 47 | (-) 2660 | -0.004196 | | 1 5 5 5 | 9 2 1 1 | 53 42 | (-) 2390 | -0.009473 | | 1 5 5 5 | 12 2 1 1 | 56 42 | (-) 2393 | 0.003692 | | 1 5 5 5 | 13 2 1 1 | 57 42 | (-) 2394 | 0.007493 | | 1 5 5 5 | 6 3 1 1 | 50 43 | (+) 2444 | -0.006958 | | 1 5 5 5 | 6 3 1 1 | 50 43 | (-) 2444 | -0.007905 | | 6 2 1 1 | 5 2 2 1 | 13 2 | (-) 3131 | -0.004229 | | 6 2 1 1 | 8 2 2 2 | 16 9 | (-) 3414 | 0.003327 | | 2 2 5 1 | 6 1 1 2 | 39 8 | (-) 3397 | 0.007506 | | 2 2 5 1 | 4 2 1 2 | 37 9 | (-) 3435 | -0.008175 | | 6 1 1 2 | 8 2 2 1 | 16 16 | (+) 3694 | -0.008692 | | 5 1 2 2 | 2 2 1 1 | 18 16 | (+) 3696 | 0.003963 | | 2 1 5 2 | 6 2 1 1 | 39 16 | (-) 3717 | -0.004557 | | 2 1 5 2 | 7 2 1 1 | 40 16 | (-) 3718 | 0.005267 | | 6 6 1 5 | 2 3 1 1 | 2 33 | (-) 4360 | 0.005339 | | 6 6 1 5 | 5 3 1 1 | 5 33 | (-) 4363 | 0.009678 | | 6 6 1 5 | 6 3 1 1 | 6 33 | (-) 4364 | -0.007620 | | 5 6 2 5 | 6 2 1 1 | 22 32 | (-) 4340 | -0.007729 | | 5 6 2 5 | 7 2 1 1 | 23 32 | (-) 4341 | 0.003573 | | 5 6 2 5 | 13 2 1 1 | 29 32 | (+) 4347 | -0.008765 | | 5 6 2 5 | 14 2 1 1 | 30 32 | (+) 4348 | -0.003514 | | 5 6 2 5 | 11 3 1 1 | 27 33 | (-) 4385 | 0.004489 | | 5 6 2 5 | 9 4 1 1 | 25 34 | (+) 4423 | 0.004030 | | 5 6 2 5 | 5 6 1 1 | 21 36 | (-) 4499 | 0.003116 | | 8 6 3 5 | 1 2 1 1 | 31 32 | (+) 4349 | -0.004381 | | 8 6 3 5 | 1 2 1 1 | 31 32 | (-) 4349 | 0.005339 | | 7 3 1 1 | 8 2 2 1 | 16 2 | (-) 4654 | -0.004229 | | 7 3 1 1 | 2 2 1 2 | 2 9 | (-) 4920 | 0.007506 | | 7 3 1 1 | 8 2 2 2 | 16 9 | (-) 4934 | 0.003327 | | 3 3 5 1 | 7 2 1 2 | 40 9 | (-) 4958 | -0.008175 | | 7 1 1 3 | 2 2 2 1 | 10 19 | (+) 5328 | -0.008692 | | 7 1 1 3 | 4 2 2 1 | 12 19 | (+) 5330 | 0.003963 | | 5 1 3 3 | 14 2 1 1 | 33 19 | (-) 5351 | -0.004557 | | 3 1 5 3 | 1 2 1 1 | 34 19 | (-) 5352 | 0.005267 | | 7 7 1 5 | 5 3 1 1 | 5 33 | (-) 5883 | 0.009678 | | 7 7 1 5 | 6 3 1 1 | 6 33 | (-) 5884 | -0.007620 | | 5 7 3 5 | 3 2 1 1 | 22 32 | (-) 5860 | -0.007729 | | 5 7 3 5 | 4 2 1 1 | 23 32 | (-) 5861 | 0.003573 | | 5 7 3 5 | 10 2 1 1 | 29 32 | (-) 5867 | 0.005339 | | 5 7 3 5 | 13 2 1 1 | 32 32 | (+) 5870 | -0.008765 | | 5 7 3 5 | 14 2 1 1 | 33 32 | (+) 5871 | -0.003514 | | 5 7 3 5 | 11 3 1 1 | 30 33 | (-) 5908 | 0.004489 | | 5 7 3 5 | 9 4 1 1 | 28 34 | (+) 5946 | 0.004030 | | 5 7 3 5 | 5 6 1 1 | 24 36 | (-) 6022 | 0.003116 | | 3 7 5 5 | 1 2 1 1 | 34 32 | (+) 5872 | 0.004381 | | 3 7 5 5 | 1 2 1 1 | 34 32 | (-) 5872 | -0.005339 | | 7 8 2 5 | 7 1 1 1 | 13 21 | (+) 6631 | 0.004381 | | 6 8 3 5 | 6 1 1 1 | 20 21 | (+) 6638 | 0.004381 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9775 Printed all single excitations greater than 0.199398 Printed all double excitations greater than 0.003102 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.7011 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8242 % Double Excitation Contribution (+/-): 0.2240 % / 0.9518 % ||T1||/||T2|| : 9.1676 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 5 | 1 1 | 45 | | -0.460369 | | 1 5 | 2 1 | 46 | | 0.559052 | | 5 1 | 1 2 | 15 | | 0.675510 | +-----------------------------------------------------------------------------+ | 6 1 2 1 | 1 1 1 2 | 29 14 | (-) 770 | -0.031685 | | 5 5 1 5 | 9 3 2 1 | 23 43 | (-) 2417 | 0.027313 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9912 Printed all single excitations greater than 0.198821 Printed all double excitations greater than 0.021687 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 20.8339 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6667 % Double Excitation Contribution (+/-): 0.2754 % / 1.0579 % ||T1||/||T2|| : 8.6024 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 5 | 2 1 | 46 | | 0.807253 | | 5 1 | 1 2 | 15 | | -0.540890 | +-----------------------------------------------------------------------------+ | 1 5 5 5 | 6 3 1 1 | 50 43 | (-) 2444 | -0.036555 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9724 Printed all single excitations greater than 0.198662 Printed all double excitations greater than 0.023094 ******************************************************************************* -------------------------- Symmetry class Nr.: 6 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 6236 Converging for 3 roots. Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 32 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 33 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 6 MULTIPLICITY 1 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.6208277471 16.8935823550 2 0.6585505243 17.9200713381 3 1.0995670015 29.9207401436 Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -105.607652603123128 @@ 6 2 -105.569929825948691 @@ 6 3 -105.128913348695860 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.8936 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.9337 % Double Excitation Contribution : 4.0663 % ||T1||/||T2|| : 4.8572 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 5 | 1 1 | 34 | | 0.800228 | | 6 1 | 1 2 | 9 | | -0.556794 | +-----------------------------------------------------------------------------+ | 5 4 1 3 | 13 3 2 1 | 27 30 | 1680 | 0.053055 | | 1 4 5 3 | 6 3 1 1 | 50 30 | 1703 | -0.063140 | | 5 5 2 5 | 7 6 1 1 | 23 46 | 3989 | 0.044240 | | 2 5 5 5 | 3 5 1 1 | 36 45 | 3962 | 0.059715 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9812 Printed all single excitations greater than 0.195892 Printed all double excitations greater than 0.040330 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.9201 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.2572 % Double Excitation Contribution : 3.7428 % ||T1||/||T2|| : 5.0713 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 5 | 1 1 | 34 | | 0.567181 | | 6 1 | 1 2 | 9 | | 0.777952 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 12 6 1 1 | 12 20 | 1095 | 0.045400 | | 1 1 5 2 | 6 6 1 1 | 50 20 | 1133 | -0.041251 | | 6 1 1 1 | 6 12 1 1 | 6 12 | 2612 | 0.061809 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9667 Printed all single excitations greater than 0.196221 Printed all double excitations greater than 0.038693 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 29.9207 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.8737 % Double Excitation Contribution : 5.1263 % ||T1||/||T2|| : 4.3020 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 2 | 1 1 | 17 | | 0.813285 | | 6 1 | 2 2 | 10 | | 0.506697 | +-----------------------------------------------------------------------------+ | 1 2 5 1 | 6 3 1 2 | 50 10 | 563 | 0.054088 | | 6 1 1 1 | 6 12 1 1 | 6 12 | 2612 | 0.060259 | | 5 1 2 1 | 9 10 1 2 | 25 23 | 3071 | 0.071653 | | 8 1 3 1 | 3 12 1 1 | 33 12 | 2639 | 0.060563 | | 2 1 5 1 | 5 9 1 2 | 38 22 | 3044 | 0.054788 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9677 Printed all single excitations greater than 0.194806 Printed all double excitations greater than 0.045283 ******************************************************************************* -------------------------- Symmetry class Nr.: 6 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 12432 Converging for 3 roots. Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 35 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 36 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 6 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5931842523 16.1413645955 2 0.6418395011 17.4653412666 3 1.0745975540 29.2412869132 Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -105.635296097980543 @@ 6 2 -105.586640849102622 @@ 6 3 -105.153882796230548 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.1414 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1095 % Double Excitation Contribution (+/-): 0.1677 % / 0.7229 % ||T1||/||T2|| : 10.5496 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 5 | 1 1 | 34 | | -0.537270 | | 6 1 | 1 2 | 9 | | 0.811417 | +-----------------------------------------------------------------------------+ | 6 1 1 1 | 6 12 1 1 | 6 12 | (-) 2612 | -0.026476 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9735 Printed all single excitations greater than 0.199107 Printed all double excitations greater than 0.018874 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.4653 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9098 % Double Excitation Contribution (+/-): 0.1974 % / 0.8928 % ||T1||/||T2|| : 9.5252 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 5 | 1 1 | 34 | | 0.831528 | | 6 1 | 1 2 | 9 | | 0.511923 | +-----------------------------------------------------------------------------+ | 1 4 5 3 | 6 3 1 1 | 50 30 | (-) 1703 | 0.023711 | | 2 5 5 5 | 3 5 1 1 | 36 45 | (-) 3962 | -0.034319 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9774 Printed all single excitations greater than 0.198907 Printed all double excitations greater than 0.020882 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 29.2413 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5140 % Double Excitation Contribution (+/-): 0.2660 % / 1.2200 % ||T1||/||T2|| : 8.1422 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 2 | 1 1 | 17 | | -0.385207 | | 6 1 | 1 2 | 9 | | 0.227482 | | 6 1 | 2 2 | 10 | | 0.873078 | +-----------------------------------------------------------------------------+ | 8 1 3 1 | 3 12 1 1 | 33 12 | (-) 2639 | -0.049027 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9822 Printed all single excitations greater than 0.198508 Printed all double excitations greater than 0.024380 ******************************************************************************* -------------------------- Symmetry class Nr.: 7 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 6236 Converging for 3 roots. Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 38 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 39 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 7 MULTIPLICITY 1 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.6208277472 16.8935823571 2 0.6585505244 17.9200713403 3 1.0995670016 29.9207401463 Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -105.607652603045437 @@ 7 2 -105.569929825870560 @@ 7 3 -105.128913348597351 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.8936 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.9337 % Double Excitation Contribution : 4.0663 % ||T1||/||T2|| : 4.8572 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 5 | 1 1 | 34 | | 0.800228 | | 7 1 | 1 2 | 9 | | -0.556794 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 13 13 2 1 | 27 30 | 1680 | 0.053055 | | 1 1 5 3 | 6 13 1 1 | 50 30 | 1703 | -0.063140 | | 5 5 3 5 | 4 6 1 1 | 23 46 | 4909 | 0.044240 | | 3 5 5 5 | 3 5 1 1 | 36 45 | 4882 | 0.059715 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9812 Printed all single excitations greater than 0.195892 Printed all double excitations greater than 0.040330 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.9201 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.2572 % Double Excitation Contribution : 3.7428 % ||T1||/||T2|| : 5.0713 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 5 | 1 1 | 34 | | 0.567181 | | 7 1 | 1 2 | 9 | | 0.777952 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 12 9 1 1 | 12 26 | 1437 | -0.041251 | | 6 1 2 3 | 3 8 1 1 | 31 25 | 1399 | 0.045400 | | 7 1 1 1 | 6 12 1 1 | 6 12 | 3532 | 0.061809 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9667 Printed all single excitations greater than 0.196221 Printed all double excitations greater than 0.038693 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 29.9207 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.8737 % Double Excitation Contribution : 5.1263 % ||T1||/||T2|| : 4.3020 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 3 | 1 1 | 20 | | 0.813285 | | 7 1 | 2 2 | 10 | | 0.506697 | +-----------------------------------------------------------------------------+ | 1 3 5 1 | 6 3 1 2 | 50 10 | 563 | 0.054088 | | 7 1 1 1 | 6 12 1 1 | 6 12 | 3532 | 0.060259 | | 5 1 3 1 | 14 12 1 1 | 33 12 | 3559 | 0.060563 | | 3 1 5 1 | 7 13 1 2 | 40 26 | 4126 | 0.054788 | | 5 2 3 2 | 8 1 1 1 | 27 27 | 4153 | 0.071653 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9677 Printed all single excitations greater than 0.194806 Printed all double excitations greater than 0.045283 ******************************************************************************* -------------------------- Symmetry class Nr.: 7 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 12432 Converging for 3 roots. Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 41 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 42 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 7 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5931842522 16.1413645952 2 0.6418395013 17.4653412701 3 1.0745975541 29.2412869149 Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -105.635296097990889 @@ 7 2 -105.586640848972152 @@ 7 3 -105.153882796167323 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.1414 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1095 % Double Excitation Contribution (+/-): 0.1677 % / 0.7229 % ||T1||/||T2|| : 10.5496 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 5 | 1 1 | 34 | | -0.537270 | | 7 1 | 1 2 | 9 | | 0.811417 | +-----------------------------------------------------------------------------+ | 7 1 1 1 | 6 12 1 1 | 6 12 | (-) 3532 | -0.026476 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9735 Printed all single excitations greater than 0.199107 Printed all double excitations greater than 0.018874 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.4653 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9098 % Double Excitation Contribution (+/-): 0.1974 % / 0.8928 % ||T1||/||T2|| : 9.5252 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 5 | 1 1 | 34 | | 0.831528 | | 7 1 | 1 2 | 9 | | 0.511923 | +-----------------------------------------------------------------------------+ | 1 1 5 3 | 6 13 1 1 | 50 30 | (-) 1703 | 0.023711 | | 3 5 5 5 | 3 5 1 1 | 36 45 | (-) 4882 | -0.034319 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9774 Printed all single excitations greater than 0.198907 Printed all double excitations greater than 0.020882 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 29.2413 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5140 % Double Excitation Contribution (+/-): 0.2660 % / 1.2200 % ||T1||/||T2|| : 8.1422 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 3 | 1 1 | 20 | | -0.385207 | | 7 1 | 1 2 | 9 | | 0.227482 | | 7 1 | 2 2 | 10 | | 0.873078 | +-----------------------------------------------------------------------------+ | 5 1 3 1 | 14 12 1 1 | 33 12 | (-) 3559 | -0.049027 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9822 Printed all single excitations greater than 0.198508 Printed all double excitations greater than 0.024380 ******************************************************************************* -------------------------- Symmetry class Nr.: 8 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 5726 Converging for 3 roots. Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 44 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 45 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 8 MULTIPLICITY 1 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.0124952397 27.5513969783 2 1.0145015980 27.6059927655 3 1.1849962336 32.2453878004 Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -105.215985110535883 @@ 8 2 -105.213978752215311 @@ 8 3 -105.043484116617520 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 27.5514 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.8472 % Double Excitation Contribution : 4.1528 % ||T1||/||T2|| : 4.8042 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 3 | 1 1 | 15 | | 0.673137 | | 7 2 | 1 1 | 7 | | 0.673137 | +-----------------------------------------------------------------------------+ | 6 3 1 1 | 7 2 2 2 | 15 9 | 1646 | 0.050156 | | 7 2 1 1 | 7 2 2 2 | 15 9 | 3166 | 0.050156 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9546 Printed all single excitations greater than 0.195803 Printed all double excitations greater than 0.040757 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 27.6060 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.7407 % Double Excitation Contribution : 3.2593 % ||T1||/||T2|| : 5.4481 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 3 | 1 1 | 15 | | 0.673781 | | 7 2 | 1 1 | 7 | | -0.673781 | +-----------------------------------------------------------------------------+ | 5 3 1 2 | 4 6 2 1 | 18 12 | 645 | 0.011456 | | 5 3 1 2 | 5 6 2 1 | 19 12 | 646 | -0.007967 | | 5 3 1 2 | 7 6 2 1 | 21 12 | 648 | 0.009789 | | 5 3 1 2 | 13 6 2 1 | 27 12 | 654 | 0.007755 | | 6 3 2 2 | 3 6 1 1 | 31 12 | 658 | 0.008213 | | 6 3 2 2 | 4 6 1 1 | 32 12 | 659 | -0.008858 | | 6 3 2 2 | 6 6 1 1 | 34 12 | 661 | 0.007755 | | 7 3 3 2 | 2 6 1 1 | 38 12 | 665 | 0.010307 | | 1 3 5 2 | 11 6 1 1 | 55 12 | 682 | 0.009067 | | 5 2 1 3 | 4 3 1 1 | 4 16 | 859 | -0.009067 | | 6 2 2 3 | 3 2 1 1 | 31 15 | 829 | -0.011456 | | 6 2 2 3 | 4 2 1 1 | 32 15 | 830 | 0.007967 | | 6 2 2 3 | 6 2 1 1 | 34 15 | 832 | -0.009789 | | 7 2 3 3 | 1 2 1 1 | 37 15 | 835 | -0.008213 | | 7 2 3 3 | 2 2 1 1 | 38 15 | 836 | 0.008858 | | 7 2 3 3 | 4 2 1 1 | 40 15 | 838 | -0.007755 | | 1 2 5 3 | 3 2 1 1 | 47 15 | 845 | -0.007755 | | 1 2 5 3 | 7 2 1 1 | 51 15 | 849 | -0.010307 | | 6 3 1 1 | 1 1 1 1 | 1 1 | 1312 | 0.007874 | | 6 3 1 1 | 8 1 1 1 | 8 1 | 1319 | -0.009227 | | 6 3 1 1 | 1 1 2 1 | 9 1 | 1320 | 0.008911 | | 6 3 1 1 | 2 1 2 1 | 10 1 | 1321 | 0.008061 | | 6 3 1 1 | 4 1 2 1 | 12 1 | 1323 | 0.008487 | | 6 3 1 1 | 7 1 2 1 | 15 1 | 1326 | 0.019258 | | 6 3 1 1 | 8 1 2 1 | 16 1 | 1327 | -0.013016 | | 6 3 1 1 | 5 2 2 1 | 13 2 | 1364 | -0.007733 | | 6 3 1 1 | 2 2 1 2 | 2 9 | 1633 | 0.007666 | | 6 3 1 1 | 3 2 1 2 | 3 9 | 1634 | 0.007305 | | 6 3 1 1 | 4 2 1 2 | 4 9 | 1635 | -0.011618 | | 6 3 1 1 | 8 2 2 2 | 16 9 | 1647 | -0.014526 | | 6 3 1 1 | 5 3 2 2 | 13 10 | 1684 | 0.016824 | | 5 3 2 1 | 4 1 1 1 | 20 1 | 1331 | -0.019258 | | 5 3 2 1 | 8 1 1 1 | 24 1 | 1335 | -0.013016 | | 5 3 2 1 | 2 2 1 1 | 18 2 | 1369 | 0.007733 | | 8 3 3 1 | 1 1 1 1 | 31 1 | 1342 | 0.011962 | | 8 3 3 1 | 2 1 1 1 | 32 1 | 1343 | -0.021677 | | 8 3 3 1 | 3 1 1 1 | 33 1 | 1344 | -0.007802 | | 2 3 5 1 | 6 1 1 2 | 39 8 | 1630 | 0.011618 | | 2 4 5 2 | 6 2 1 1 | 39 16 | 1950 | -0.009450 | | 2 4 5 2 | 4 3 1 1 | 37 17 | 1988 | 0.010666 | | 6 1 1 3 | 3 13 2 1 | 11 30 | 2482 | -0.014391 | | 6 1 1 3 | 4 13 2 1 | 12 30 | 2483 | 0.009473 | | 2 1 5 3 | 2 1 1 1 | 35 18 | 2026 | 0.014391 | | 2 1 5 3 | 3 1 1 1 | 36 18 | 2027 | -0.009473 | | 6 7 1 5 | 3 4 1 1 | 3 34 | 2634 | -0.011919 | | 7 2 1 1 | 1 1 1 1 | 1 1 | 2832 | -0.007874 | | 7 2 1 1 | 8 1 1 1 | 8 1 | 2839 | 0.009227 | | 7 2 1 1 | 1 1 2 1 | 9 1 | 2840 | -0.008911 | | 7 2 1 1 | 2 1 2 1 | 10 1 | 2841 | -0.008061 | | 7 2 1 1 | 4 1 2 1 | 12 1 | 2843 | -0.008487 | | 7 2 1 1 | 7 2 2 1 | 15 2 | 2886 | 0.007733 | | 7 2 1 1 | 1 2 1 2 | 1 9 | 3152 | -0.011618 | | 7 2 1 1 | 4 2 2 2 | 12 9 | 3163 | -0.011618 | | 7 2 1 1 | 8 2 2 2 | 16 9 | 3167 | 0.014526 | | 7 2 1 1 | 5 3 2 2 | 13 10 | 3204 | -0.016824 | | 8 2 2 1 | 1 1 1 1 | 17 1 | 2848 | -0.019258 | | 5 2 3 1 | 2 1 1 1 | 21 1 | 2852 | -0.013016 | | 5 2 3 1 | 9 1 1 1 | 28 1 | 2859 | -0.019258 | | 5 2 3 1 | 10 1 1 1 | 29 1 | 2860 | 0.013016 | | 5 2 3 1 | 12 1 1 1 | 31 1 | 2862 | -0.011962 | | 5 2 3 1 | 13 1 1 1 | 32 1 | 2863 | 0.021677 | | 5 2 3 1 | 14 1 1 1 | 33 1 | 2864 | 0.007802 | | 5 2 3 1 | 7 2 1 1 | 26 2 | 2897 | 0.007733 | | 3 2 5 1 | 6 1 1 2 | 39 8 | 3150 | -0.007666 | | 3 2 5 1 | 7 1 1 2 | 40 8 | 3151 | -0.007305 | | 5 1 3 2 | 14 5 1 1 | 33 19 | 3584 | 0.009450 | | 5 1 3 2 | 12 6 1 1 | 31 20 | 3622 | -0.010666 | | 5 1 3 2 | 10 7 1 1 | 29 21 | 3660 | 0.014391 | | 5 1 3 2 | 11 7 1 1 | 30 21 | 3661 | -0.009473 | | 3 1 5 2 | 6 2 1 1 | 39 16 | 3470 | 0.014391 | | 3 1 5 2 | 7 2 1 1 | 40 16 | 3471 | -0.009473 | | 7 6 1 5 | 3 4 1 1 | 3 34 | 4154 | 0.011919 | | 8 1 1 1 | 1 1 1 2 | 1 14 | 4677 | 0.008556 | | 8 1 1 1 | 2 1 1 2 | 2 14 | 4678 | -0.011456 | | 8 1 1 1 | 3 1 1 2 | 3 14 | 4679 | 0.010240 | | 8 1 1 1 | 3 1 2 2 | 6 14 | 4682 | -0.007967 | | 8 1 1 1 | 1 2 1 2 | 1 15 | 4702 | -0.034640 | | 8 1 1 1 | 2 2 1 2 | 2 15 | 4703 | 0.015777 | | 8 1 1 1 | 3 2 1 2 | 3 15 | 4704 | 0.014750 | | 8 1 1 1 | 1 2 2 2 | 4 15 | 4705 | 0.007755 | | 8 1 1 1 | 2 2 2 2 | 5 15 | 4706 | 0.007872 | | 7 1 2 1 | 7 1 1 2 | 13 14 | 4689 | -0.034726 | | 7 1 2 1 | 8 1 1 2 | 14 14 | 4690 | -0.025876 | | 7 1 2 1 | 2 2 1 2 | 8 15 | 4709 | -0.027561 | | 7 1 2 1 | 3 2 1 2 | 9 15 | 4710 | 0.010961 | | 7 1 2 1 | 4 2 1 2 | 10 15 | 4711 | 0.014511 | | 7 1 2 1 | 5 2 1 2 | 11 15 | 4712 | -0.007755 | | 6 1 3 1 | 1 1 1 2 | 15 14 | 4691 | -0.009789 | | 6 1 3 1 | 2 1 1 2 | 16 14 | 4692 | -0.017174 | | 6 1 3 1 | 3 1 1 2 | 17 14 | 4693 | 0.018176 | | 6 1 3 1 | 4 1 1 2 | 18 14 | 4694 | -0.009692 | | 6 1 3 1 | 1 2 1 2 | 15 15 | 4716 | -0.034712 | | 6 1 3 1 | 2 2 1 2 | 16 15 | 4717 | 0.019200 | | 6 1 3 1 | 3 2 1 2 | 17 15 | 4718 | 0.010307 | | 6 1 3 1 | 4 2 1 2 | 18 15 | 4719 | 0.017227 | | 6 1 3 1 | 5 2 1 2 | 19 15 | 4720 | -0.012981 | | 6 1 3 1 | 3 3 1 2 | 17 16 | 4743 | -0.007681 | | 4 1 5 1 | 3 13 1 1 | 25 13 | 4676 | -0.008580 | | 8 2 1 2 | 1 7 1 1 | 1 33 | 5152 | 0.012981 | | 7 2 2 2 | 1 5 1 1 | 7 31 | 5108 | 0.008580 | | 7 2 2 2 | 2 5 1 1 | 8 31 | 5109 | -0.008556 | | 7 2 2 2 | 3 5 1 1 | 9 31 | 5110 | -0.011456 | | 7 2 2 2 | 4 5 1 1 | 10 31 | 5111 | -0.010240 | | 7 2 2 2 | 7 5 1 1 | 13 31 | 5114 | -0.007967 | | 7 2 2 2 | 2 6 1 1 | 8 32 | 5134 | 0.027561 | | 7 2 2 2 | 3 6 1 1 | 9 32 | 5135 | -0.010961 | | 7 2 2 2 | 4 6 1 1 | 10 32 | 5136 | -0.014511 | | 7 2 2 2 | 5 6 1 1 | 11 32 | 5137 | 0.007755 | | 6 2 3 2 | 6 5 1 1 | 20 31 | 5121 | 0.034726 | | 6 2 3 2 | 7 5 1 1 | 21 31 | 5122 | 0.025876 | | 6 2 3 2 | 8 5 1 1 | 22 31 | 5123 | -0.009789 | | 6 2 3 2 | 1 6 1 1 | 15 32 | 5141 | 0.034640 | | 6 2 3 2 | 2 6 1 1 | 16 32 | 5142 | -0.015777 | | 6 2 3 2 | 3 6 1 1 | 17 32 | 5143 | -0.014750 | | 6 2 3 2 | 4 6 1 1 | 18 32 | 5144 | -0.007755 | | 6 2 3 2 | 5 6 1 1 | 19 32 | 5145 | -0.007872 | | 6 2 3 2 | 8 6 1 1 | 22 32 | 5148 | 0.034712 | | 4 2 5 2 | 1 5 1 1 | 23 31 | 5124 | 0.017174 | | 4 2 5 2 | 2 5 1 1 | 24 31 | 5125 | -0.018176 | | 4 2 5 2 | 3 5 1 1 | 25 31 | 5126 | 0.009692 | | 4 2 5 2 | 1 6 1 1 | 23 32 | 5149 | -0.019200 | | 4 2 5 2 | 2 6 1 1 | 24 32 | 5150 | 0.010307 | | 4 2 5 2 | 3 6 1 1 | 25 32 | 5151 | -0.017227 | | 4 2 5 2 | 2 7 1 1 | 24 33 | 5175 | 0.007681 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9665 Printed all single excitations greater than 0.196714 Printed all double excitations greater than 0.007221 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 32.2454 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.5649 % Double Excitation Contribution : 4.4351 % ||T1||/||T2|| : 4.6419 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 5 | 1 1 | 23 | | 0.975301 | +-----------------------------------------------------------------------------+ | 1 2 5 3 | 3 5 1 1 | 47 18 | 1016 | 0.049042 | | 6 7 1 5 | 5 3 1 1 | 5 33 | 2596 | 0.062905 | | 7 6 1 5 | 5 3 1 1 | 5 33 | 4116 | 0.062905 | | 8 5 1 5 | 2 9 1 1 | 2 49 | 5553 | 0.047275 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9817 Printed all single excitations greater than 0.195515 Printed all double excitations greater than 0.042119 ******************************************************************************* -------------------------- Symmetry class Nr.: 8 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 11427 Converging for 3 roots. Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 47 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 48 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 8 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.9909300281 26.9645777200 2 1.0119764422 27.5372797815 3 1.1655549644 31.7163639552 Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -105.237550322133330 @@ 8 2 -105.216503907990742 @@ 8 3 -105.062925385800455 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 26.9646 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0628 % Double Excitation Contribution (+/-): 0.2254 % / 0.7118 % ||T1||/||T2|| : 10.2811 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 3 | 1 1 | 15 | | 0.667085 | | 6 3 | 2 1 | 16 | | -0.200211 | | 7 2 | 1 1 | 7 | | 0.667085 | | 7 2 | 2 1 | 8 | | -0.200211 | +-----------------------------------------------------------------------------+ | 5 3 1 2 | 4 6 2 1 | 18 12 | (+) 645 | -0.004282 | | 1 3 5 2 | 11 6 1 1 | 55 12 | (-) 682 | 0.004185 | | 5 2 1 3 | 4 3 1 1 | 4 16 | (-) 859 | 0.004185 | | 6 2 2 3 | 3 2 1 1 | 31 15 | (+) 829 | -0.004282 | | 7 2 3 3 | 1 2 1 1 | 37 15 | (+) 835 | -0.009393 | | 7 2 3 3 | 3 2 1 1 | 39 15 | (+) 837 | 0.006799 | | 6 3 1 1 | 1 1 1 1 | 1 1 | (-) 1312 | -0.003934 | | 6 3 1 1 | 8 1 1 1 | 8 1 | (-) 1319 | 0.004468 | | 6 3 1 1 | 1 1 2 1 | 9 1 | (-) 1320 | -0.004517 | | 6 3 1 1 | 4 1 2 1 | 12 1 | (-) 1323 | -0.004227 | | 6 3 1 1 | 7 1 2 1 | 15 1 | (-) 1326 | -0.009458 | | 6 3 1 1 | 8 1 2 1 | 16 1 | (-) 1327 | 0.006495 | | 6 3 1 1 | 5 2 2 1 | 13 2 | (-) 1364 | 0.003998 | | 6 3 1 1 | 8 2 2 2 | 16 9 | (-) 1647 | 0.007684 | | 6 3 1 1 | 5 3 2 2 | 13 10 | (-) 1684 | -0.006443 | | 5 3 2 1 | 4 1 1 1 | 20 1 | (-) 1331 | 0.006746 | | 5 3 2 1 | 8 1 1 1 | 24 1 | (-) 1335 | 0.006284 | | 5 3 2 1 | 13 2 1 1 | 29 2 | (+) 1380 | 0.004204 | | 8 3 3 1 | 1 1 1 1 | 31 1 | (-) 1342 | -0.006394 | | 8 3 3 1 | 2 1 1 1 | 32 1 | (+) 1343 | -0.004204 | | 8 3 3 1 | 2 1 1 1 | 32 1 | (-) 1343 | 0.010879 | | 2 3 5 1 | 6 1 1 2 | 39 8 | (-) 1630 | -0.005048 | | 2 4 5 2 | 6 2 1 1 | 39 16 | (+) 1950 | -0.011988 | | 2 4 5 2 | 4 3 1 1 | 37 17 | (+) 1988 | 0.004076 | | 6 1 1 3 | 3 13 2 1 | 11 30 | (-) 2482 | 0.006650 | | 6 1 1 3 | 4 13 2 1 | 12 30 | (-) 2483 | -0.004268 | | 8 1 3 3 | 3 2 1 1 | 33 19 | (+) 2064 | 0.006923 | | 8 1 3 3 | 3 2 1 1 | 33 19 | (-) 2064 | -0.004645 | | 6 7 1 5 | 3 4 1 1 | 3 34 | (-) 2634 | 0.005452 | | 7 2 1 1 | 1 1 1 1 | 1 1 | (-) 2832 | -0.003934 | | 7 2 1 1 | 8 1 1 1 | 8 1 | (-) 2839 | 0.004468 | | 7 2 1 1 | 1 1 2 1 | 9 1 | (-) 2840 | -0.004517 | | 7 2 1 1 | 4 1 2 1 | 12 1 | (-) 2843 | -0.004227 | | 7 2 1 1 | 4 2 2 2 | 12 9 | (-) 3163 | -0.005048 | | 7 2 1 1 | 8 2 2 2 | 16 9 | (-) 3167 | 0.007684 | | 7 2 1 1 | 5 3 2 2 | 13 10 | (-) 3204 | -0.006443 | | 8 2 2 1 | 1 1 1 1 | 17 1 | (-) 2848 | -0.006746 | | 5 2 3 1 | 2 1 1 1 | 21 1 | (-) 2852 | -0.006284 | | 5 2 3 1 | 9 1 1 1 | 28 1 | (-) 2859 | -0.009458 | | 5 2 3 1 | 10 1 1 1 | 29 1 | (-) 2860 | 0.006495 | | 5 2 3 1 | 12 1 1 1 | 31 1 | (-) 2862 | -0.006394 | | 5 2 3 1 | 13 1 1 1 | 32 1 | (-) 2863 | 0.010879 | | 5 2 3 1 | 7 2 1 1 | 26 2 | (-) 2897 | 0.003998 | | 5 1 3 2 | 14 5 1 1 | 33 19 | (+) 3584 | -0.011988 | | 5 1 3 2 | 12 6 1 1 | 31 20 | (+) 3622 | 0.004076 | | 5 1 3 2 | 8 8 1 1 | 27 22 | (+) 3698 | 0.006923 | | 5 1 3 2 | 8 8 1 1 | 27 22 | (-) 3698 | -0.004645 | | 3 1 5 2 | 6 2 1 1 | 39 16 | (-) 3470 | 0.006650 | | 3 1 5 2 | 7 2 1 1 | 40 16 | (-) 3471 | -0.004268 | | 7 6 1 5 | 3 4 1 1 | 3 34 | (-) 4154 | 0.005452 | | 8 1 1 1 | 1 1 1 2 | 1 14 | (+) 4677 | -0.004259 | | 8 1 1 1 | 1 1 1 2 | 1 14 | (-) 4677 | 0.004230 | | 8 1 1 1 | 2 1 1 2 | 2 14 | (+) 4678 | -0.003907 | | 8 1 1 1 | 2 1 1 2 | 2 14 | (-) 4678 | -0.005861 | | 8 1 1 1 | 3 1 1 2 | 3 14 | (+) 4679 | -0.005384 | | 8 1 1 1 | 3 1 1 2 | 3 14 | (-) 4679 | 0.005092 | | 8 1 1 1 | 3 1 2 2 | 6 14 | (-) 4682 | -0.003925 | | 8 1 1 1 | 1 2 1 2 | 1 15 | (-) 4702 | -0.016331 | | 8 1 1 1 | 2 2 1 2 | 2 15 | (-) 4703 | 0.006904 | | 8 1 1 1 | 3 2 1 2 | 3 15 | (-) 4704 | 0.007144 | | 7 1 2 1 | 7 1 1 2 | 13 14 | (+) 4689 | 0.012932 | | 7 1 2 1 | 7 1 1 2 | 13 14 | (-) 4689 | -0.016885 | | 7 1 2 1 | 8 1 1 2 | 14 14 | (+) 4690 | 0.009050 | | 7 1 2 1 | 8 1 1 2 | 14 14 | (-) 4690 | -0.012696 | | 7 1 2 1 | 2 2 1 2 | 8 15 | (-) 4709 | -0.013622 | | 7 1 2 1 | 3 2 1 2 | 9 15 | (-) 4710 | 0.005479 | | 7 1 2 1 | 4 2 1 2 | 10 15 | (-) 4711 | 0.007155 | | 7 1 2 1 | 5 2 1 2 | 11 15 | (-) 4712 | -0.003913 | | 6 1 3 1 | 1 1 1 2 | 15 14 | (-) 4691 | -0.004876 | | 6 1 3 1 | 2 1 1 2 | 16 14 | (+) 4692 | 0.006185 | | 6 1 3 1 | 2 1 1 2 | 16 14 | (-) 4692 | -0.008446 | | 6 1 3 1 | 3 1 1 2 | 17 14 | (+) 4693 | -0.007271 | | 6 1 3 1 | 3 1 1 2 | 17 14 | (-) 4693 | 0.008884 | | 6 1 3 1 | 4 1 1 2 | 18 14 | (-) 4694 | -0.004791 | | 6 1 3 1 | 1 2 1 2 | 15 15 | (-) 4716 | -0.016975 | | 6 1 3 1 | 2 2 1 2 | 16 15 | (-) 4717 | 0.009403 | | 6 1 3 1 | 3 2 1 2 | 17 15 | (-) 4718 | 0.005269 | | 6 1 3 1 | 4 2 1 2 | 18 15 | (-) 4719 | 0.008535 | | 6 1 3 1 | 5 2 1 2 | 19 15 | (-) 4720 | -0.006301 | | 4 1 5 1 | 3 13 1 1 | 25 13 | (-) 4676 | -0.004200 | | 8 2 1 2 | 1 7 1 1 | 1 33 | (-) 5152 | -0.006301 | | 7 2 2 2 | 1 5 1 1 | 7 31 | (-) 5108 | -0.004200 | | 7 2 2 2 | 2 5 1 1 | 8 31 | (+) 5109 | -0.004259 | | 7 2 2 2 | 2 5 1 1 | 8 31 | (-) 5109 | 0.004230 | | 7 2 2 2 | 3 5 1 1 | 9 31 | (+) 5110 | 0.003907 | | 7 2 2 2 | 3 5 1 1 | 9 31 | (-) 5110 | 0.005861 | | 7 2 2 2 | 4 5 1 1 | 10 31 | (+) 5111 | -0.005384 | | 7 2 2 2 | 4 5 1 1 | 10 31 | (-) 5111 | 0.005092 | | 7 2 2 2 | 7 5 1 1 | 13 31 | (-) 5114 | 0.003925 | | 7 2 2 2 | 2 6 1 1 | 8 32 | (+) 5134 | 0.009393 | | 7 2 2 2 | 2 6 1 1 | 8 32 | (-) 5134 | -0.013622 | | 7 2 2 2 | 3 6 1 1 | 9 32 | (-) 5135 | 0.005479 | | 7 2 2 2 | 4 6 1 1 | 10 32 | (+) 5136 | -0.006799 | | 7 2 2 2 | 4 6 1 1 | 10 32 | (-) 5136 | 0.007155 | | 7 2 2 2 | 5 6 1 1 | 11 32 | (-) 5137 | -0.003913 | | 6 2 3 2 | 6 5 1 1 | 20 31 | (+) 5121 | 0.012932 | | 6 2 3 2 | 6 5 1 1 | 20 31 | (-) 5121 | -0.016885 | | 6 2 3 2 | 7 5 1 1 | 21 31 | (+) 5122 | 0.009050 | | 6 2 3 2 | 7 5 1 1 | 21 31 | (-) 5122 | -0.012696 | | 6 2 3 2 | 8 5 1 1 | 22 31 | (-) 5123 | 0.004876 | | 6 2 3 2 | 1 6 1 1 | 15 32 | (-) 5141 | -0.016331 | | 6 2 3 2 | 2 6 1 1 | 16 32 | (-) 5142 | 0.006904 | | 6 2 3 2 | 3 6 1 1 | 17 32 | (-) 5143 | 0.007144 | | 6 2 3 2 | 8 6 1 1 | 22 32 | (-) 5148 | -0.016975 | | 4 2 5 2 | 1 5 1 1 | 23 31 | (+) 5124 | 0.006185 | | 4 2 5 2 | 1 5 1 1 | 23 31 | (-) 5124 | -0.008446 | | 4 2 5 2 | 2 5 1 1 | 24 31 | (+) 5125 | -0.007271 | | 4 2 5 2 | 2 5 1 1 | 24 31 | (-) 5125 | 0.008884 | | 4 2 5 2 | 3 5 1 1 | 25 31 | (-) 5126 | -0.004791 | | 4 2 5 2 | 1 6 1 1 | 23 32 | (-) 5149 | 0.009403 | | 4 2 5 2 | 2 6 1 1 | 24 32 | (-) 5150 | -0.005269 | | 4 2 5 2 | 3 6 1 1 | 25 32 | (-) 5151 | 0.008535 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9884 Printed all single excitations greater than 0.199061 Printed all double excitations greater than 0.003872 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 27.5373 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6701 % Double Excitation Contribution (+/-): 0.2699 % / 1.0600 % ||T1||/||T2|| : 8.6136 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 3 | 1 1 | 15 | | -0.679797 | | 7 2 | 1 1 | 7 | | 0.679797 | +-----------------------------------------------------------------------------+ | 6 3 1 1 | 7 2 2 2 | 15 9 | (-) 1646 | 0.026654 | | 7 2 1 1 | 7 2 2 2 | 15 9 | (-) 3166 | -0.026654 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9621 Printed all single excitations greater than 0.198666 Printed all double excitations greater than 0.023064 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 31.7164 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5618 % Double Excitation Contribution (+/-): 0.1294 % / 1.3088 % ||T1||/||T2|| : 8.2783 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 5 | 1 1 | 23 | | 0.981106 | +-----------------------------------------------------------------------------+ | 6 3 1 1 | 7 2 2 2 | 15 9 | (-) 1646 | -0.038428 | | 7 2 1 1 | 7 2 2 2 | 15 9 | (-) 3166 | -0.038428 | | 8 5 1 5 | 2 9 1 1 | 2 49 | (-) 5553 | -0.024254 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9829 Printed all single excitations greater than 0.198557 Printed all double excitations greater than 0.023985 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 54 Number of t2 amplitudes : 6861 Total number of amplitudes in ccsd : 6915 Iter. 1: Coupled cluster RSTAR energy : -106.2284803502393231 Iter. 1: Coupled cluster CC3 energy : -106.2356811758541824 Iter. 2: Coupled cluster CC3 energy : -106.2358579622521262 Iter. 3: Coupled cluster CC3 energy : -106.2359685728154943 Iter. 4: Coupled cluster CC3 energy : -106.2359787909222888 Iter. 5: Coupled cluster CC3 energy : -106.2359764616159339 Iter. 6: Coupled cluster CC3 energy : -106.2359766352558097 Iter. 7: Coupled cluster CC3 energy : -106.2359766969907753 Iter. 8: Coupled cluster CC3 energy : -106.2359766886503110 CC3 energy converged to within 0.10D-07 is -106.235976688650 Final 2-norm of the CC vector function: 3.05027460D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -105.9216706147 Total RSTAR energy: -106.2284803502 Total CC3 energy: -106.2359766887 +--------------------------------------------+ ! Calculating singlet intermediates for CCLR ! +--------------------------------------------+ E-intermediates calculated Fock-intermediate calculated Gamma-intermediate calculated BF-intermediate calculated C-intermediate calculated D-intermediate calculated +--------------------------------------------+ ! Calculating triplet intermediates for CCLR ! +--------------------------------------------+ Triplet D and CD intermediate calculated ******************************************************************* * * *---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------* * * *---------- CALCULATION OF EXCITATION ENERGIES >---------* * * ******************************************************************* +--------------------------+ ! CC3 Excitation Energies ! +--------------------------+ -------------------------- Symmetry class Nr.: 1 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 6915 Converging for 3 roots. Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 1 MULTIPLICITY 1 CC3 excitation energies with Omega= 0.803183 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.6922188102 18.8362320015 2 0.7107143502 19.3395212465 3 0.8014531748 21.8086502649 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -105.543757878457654 @@ 1 2 -105.525262338461587 @@ 1 3 -105.434523513882127 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 18.8362 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.4206 % Double Excitation Contribution : 4.5794 % ||T1||/||T2|| : 4.5647 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 14 | | -0.404480 | | 1 1 | 2 2 | 15 | | 0.233826 | | 5 5 | 1 1 | 41 | | 0.853231 | +-----------------------------------------------------------------------------+ | 5 1 5 1 | 1 1 1 2 | 41 14 | 834 | 0.046867 | | 5 1 5 1 | 1 2 1 2 | 41 15 | 835 | 0.045793 | | 5 5 5 5 | 1 1 1 1 | 41 41 | 861 | 0.068666 | | 6 5 2 1 | 2 1 1 2 | 30 15 | 3693 | -0.044527 | | 7 5 3 1 | 2 1 1 2 | 38 15 | 3961 | -0.044527 | | 1 1 5 5 | 2 1 1 1 | 46 45 | 4323 | 0.044667 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9804 Printed all single excitations greater than 0.195367 Printed all double excitations greater than 0.042799 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.3395 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.0882 % Double Excitation Contribution : 4.9118 % ||T1||/||T2|| : 4.3999 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 14 | | 0.863732 | | 5 5 | 1 1 | 41 | | 0.422941 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 2 | 14 14 | 105 | 0.076023 | | 5 1 5 1 | 1 1 1 2 | 41 14 | 834 | 0.095772 | | 1 5 5 1 | 1 1 1 2 | 45 15 | 4248 | 0.048324 | | 1 1 5 5 | 1 1 1 1 | 45 45 | 4278 | 0.047757 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9718 Printed all single excitations greater than 0.195026 Printed all double excitations greater than 0.044325 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 21.8087 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.2018 % Double Excitation Contribution : 5.7982 % ||T1||/||T2|| : 4.0307 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 2 | 15 | | 0.930600 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 15 14 | 119 | 0.109678 | | 5 1 5 1 | 1 2 1 2 | 41 15 | 835 | 0.068860 | | 1 5 5 1 | 2 1 1 2 | 46 15 | 4293 | 0.057535 | | 1 6 5 2 | 2 2 1 1 | 46 30 | 4308 | -0.048637 | | 1 7 5 3 | 2 2 1 1 | 46 38 | 4316 | -0.048637 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9438 Printed all single excitations greater than 0.194115 Printed all double excitations greater than 0.048159 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= 0.801453 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.692217 18.836179 2 0.710712 19.339456 3 0.801452 21.808618 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 -105.434524701039791 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 18.8362 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.4206 % Double Excitation Contribution : 4.5794 % ||T1||/||T2|| : 4.5647 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 14 | | -0.404496 | | 1 1 | 2 2 | 15 | | 0.233828 | | 5 5 | 1 1 | 41 | | 0.853223 | +-----------------------------------------------------------------------------+ | 5 1 5 1 | 1 1 1 2 | 41 14 | 834 | 0.046866 | | 5 1 5 1 | 1 2 1 2 | 41 15 | 835 | 0.045793 | | 5 5 5 5 | 1 1 1 1 | 41 41 | 861 | 0.068665 | | 6 5 2 1 | 2 1 1 2 | 30 15 | 3693 | -0.044527 | | 7 5 3 1 | 2 1 1 2 | 38 15 | 3961 | -0.044527 | | 1 1 5 5 | 2 1 1 1 | 46 45 | 4323 | 0.044667 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9804 Printed all single excitations greater than 0.195367 Printed all double excitations greater than 0.042799 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.3395 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.0882 % Double Excitation Contribution : 4.9118 % ||T1||/||T2|| : 4.3999 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 14 | | 0.863733 | | 5 5 | 1 1 | 41 | | 0.422939 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 2 | 14 14 | 105 | 0.076023 | | 5 1 5 1 | 1 1 1 2 | 41 14 | 834 | 0.095772 | | 1 5 5 1 | 1 1 1 2 | 45 15 | 4248 | 0.048324 | | 1 1 5 5 | 1 1 1 1 | 45 45 | 4278 | 0.047757 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9718 Printed all single excitations greater than 0.195026 Printed all double excitations greater than 0.044325 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 21.8086 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.2018 % Double Excitation Contribution : 5.7982 % ||T1||/||T2|| : 4.0307 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 2 | 15 | | 0.930600 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 15 14 | 119 | 0.109678 | | 5 1 5 1 | 1 2 1 2 | 41 15 | 835 | 0.068860 | | 1 5 5 1 | 2 1 1 2 | 46 15 | 4293 | 0.057535 | | 1 6 5 2 | 2 2 1 1 | 46 30 | 4308 | -0.048637 | | 1 7 5 3 | 2 2 1 1 | 46 38 | 4316 | -0.048637 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9438 Printed all single excitations greater than 0.194115 Printed all double excitations greater than 0.048159 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= 0.710712 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.692209 18.835953 2 0.710694 19.338957 Converged root to diff. 0.000018 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -105.525283057644700 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 18.8360 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.4448 % Double Excitation Contribution : 4.5552 % ||T1||/||T2|| : 4.5775 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 14 | | -0.403600 | | 1 1 | 2 2 | 15 | | 0.233813 | | 5 5 | 1 1 | 41 | | 0.853786 | +-----------------------------------------------------------------------------+ | 5 1 5 1 | 1 1 1 2 | 41 14 | 834 | 0.046805 | | 5 1 5 1 | 1 2 1 2 | 41 15 | 835 | 0.045642 | | 5 5 5 5 | 1 1 1 1 | 41 41 | 861 | 0.068437 | | 6 5 2 1 | 2 1 1 2 | 30 15 | 3693 | -0.044449 | | 7 5 3 1 | 2 1 1 2 | 38 15 | 3961 | -0.044449 | | 1 1 5 5 | 2 1 1 1 | 46 45 | 4323 | 0.044564 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9805 Printed all single excitations greater than 0.195392 Printed all double excitations greater than 0.042686 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.3390 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.1152 % Double Excitation Contribution : 4.8848 % ||T1||/||T2|| : 4.4127 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 14 | | 0.864765 | | 5 5 | 1 1 | 41 | | 0.421135 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 2 | 14 14 | 105 | 0.075714 | | 5 1 5 1 | 1 1 1 2 | 41 14 | 834 | 0.095246 | | 1 5 5 1 | 1 1 1 2 | 45 15 | 4248 | 0.048205 | | 1 1 5 5 | 1 1 1 1 | 45 45 | 4278 | 0.047711 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9719 Printed all single excitations greater than 0.195054 Printed all double excitations greater than 0.044203 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.692209 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.692209 18.835970 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 -105.543767507447356 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 18.8360 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.4492 % Double Excitation Contribution : 4.5508 % ||T1||/||T2|| : 4.5798 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 14 | | -0.403622 | | 1 1 | 2 2 | 15 | | 0.233835 | | 5 5 | 1 1 | 41 | | 0.853795 | +-----------------------------------------------------------------------------+ | 5 1 5 1 | 1 1 1 2 | 41 14 | 834 | 0.046777 | | 5 1 5 1 | 1 2 1 2 | 41 15 | 835 | 0.045614 | | 5 5 5 5 | 1 1 1 1 | 41 41 | 861 | 0.068386 | | 6 5 2 1 | 2 1 1 2 | 30 15 | 3693 | -0.044432 | | 7 5 3 1 | 2 1 1 2 | 38 15 | 3961 | -0.044432 | | 1 1 5 5 | 2 1 1 1 | 46 45 | 4323 | 0.044548 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9805 Printed all single excitations greater than 0.195396 Printed all double excitations greater than 0.042665 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 13776 Converging for 3 roots. Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 1 MULTIPLICITY 3 CC3 excitation energies with Omega= 0.784318 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.6019191424 16.3790530478 2 0.6865781453 18.6827417022 3 0.7832764785 21.3140372001 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -105.634057546227211 @@ 1 2 -105.549398543338754 @@ 1 3 -105.452700210114102 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.3791 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2773 % Double Excitation Contribution (+/-): 0.2420 % / 0.4807 % ||T1||/||T2|| : 11.7209 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 14 | | 0.667941 | | 5 5 | 1 1 | 41 | | 0.699223 | +-----------------------------------------------------------------------------+ | 5 1 5 1 | 1 1 1 2 | 41 14 | (+) 834 | 0.024364 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9673 Printed all single excitations greater than 0.199276 Printed all double excitations greater than 0.017002 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.6827 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2724 % Double Excitation Contribution (+/-): 0.4146 % / 1.3130 % ||T1||/||T2|| : 7.5420 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 14 | | 0.707963 | | 1 1 | 2 2 | 15 | | -0.314984 | | 5 5 | 1 1 | 41 | | -0.612171 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 15 14 | (-) 119 | 0.026609 | | 5 1 5 1 | 1 1 1 2 | 41 14 | (-) 834 | 0.047514 | | 1 5 5 1 | 1 1 1 2 | 45 15 | (-) 4248 | -0.026771 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9894 Printed all single excitations greater than 0.198265 Printed all double excitations greater than 0.026288 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 21.3140 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2662 % Double Excitation Contribution (+/-): 0.3803 % / 1.3534 % ||T1||/||T2|| : 7.5285 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 2 | 15 | | 0.918513 | | 5 5 | 1 1 | 41 | | -0.331295 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 15 14 | (-) 119 | -0.036504 | | 5 1 5 1 | 1 2 1 2 | 41 15 | (-) 835 | 0.047597 | | 1 1 5 5 | 2 1 1 1 | 46 45 | (-) 4323 | -0.028835 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9787 Printed all single excitations greater than 0.198259 Printed all double excitations greater than 0.026335 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= 0.783276 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.601918 16.379018 2 0.686576 18.682675 3 0.783274 21.313973 Converged root to diff. 0.000002 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 3 -105.452702569362231 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.3790 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2773 % Double Excitation Contribution (+/-): 0.2420 % / 0.4807 % ||T1||/||T2|| : 11.7209 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 14 | | 0.667942 | | 5 5 | 1 1 | 41 | | 0.699222 | +-----------------------------------------------------------------------------+ | 5 1 5 1 | 1 1 1 2 | 41 14 | (+) 834 | 0.024364 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9673 Printed all single excitations greater than 0.199276 Printed all double excitations greater than 0.017002 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.6827 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2724 % Double Excitation Contribution (+/-): 0.4146 % / 1.3130 % ||T1||/||T2|| : 7.5421 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 14 | | 0.707962 | | 1 1 | 2 2 | 15 | | -0.314985 | | 5 5 | 1 1 | 41 | | -0.612172 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 15 14 | (-) 119 | 0.026609 | | 5 1 5 1 | 1 1 1 2 | 41 14 | (-) 834 | 0.047514 | | 1 5 5 1 | 1 1 1 2 | 45 15 | (-) 4248 | -0.026771 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9894 Printed all single excitations greater than 0.198265 Printed all double excitations greater than 0.026288 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 21.3140 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2662 % Double Excitation Contribution (+/-): 0.3803 % / 1.3534 % ||T1||/||T2|| : 7.5285 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 2 | 15 | | 0.918513 | | 5 5 | 1 1 | 41 | | -0.331294 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 15 14 | (-) 119 | -0.036504 | | 5 1 5 1 | 1 2 1 2 | 41 15 | (-) 835 | 0.047597 | | 1 1 5 5 | 2 1 1 1 | 46 45 | (-) 4323 | -0.028835 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9787 Printed all single excitations greater than 0.198259 Printed all double excitations greater than 0.026335 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= 0.686576 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.601870 16.377726 2 0.686573 18.682593 Converged root to diff. 0.000003 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -105.549403996465287 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.3777 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2807 % Double Excitation Contribution (+/-): 0.2403 % / 0.4790 % ||T1||/||T2|| : 11.7483 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 14 | | 0.667863 | | 5 5 | 1 1 | 41 | | 0.699321 | +-----------------------------------------------------------------------------+ | 5 1 5 1 | 1 1 1 2 | 41 14 | (+) 834 | 0.024227 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9673 Printed all single excitations greater than 0.199279 Printed all double excitations greater than 0.016962 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.6826 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2838 % Double Excitation Contribution (+/-): 0.4118 % / 1.3043 % ||T1||/||T2|| : 7.5676 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 14 | | 0.708208 | | 1 1 | 2 2 | 15 | | -0.315004 | | 5 5 | 1 1 | 41 | | -0.611971 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 15 14 | (-) 119 | 0.026478 | | 5 1 5 1 | 1 1 1 2 | 41 14 | (-) 834 | 0.047246 | | 1 5 5 1 | 1 1 1 2 | 45 15 | (-) 4248 | -0.026646 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9894 Printed all single excitations greater than 0.198276 Printed all double excitations greater than 0.026201 Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.601870 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.601831 16.376652 Converged root to diff. 0.000039 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -105.634145770125954 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.3767 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2830 % Double Excitation Contribution (+/-): 0.2391 % / 0.4778 % ||T1||/||T2|| : 11.7676 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 14 | | 0.667894 | | 5 5 | 1 1 | 41 | | 0.699320 | +-----------------------------------------------------------------------------+ | 5 1 5 1 | 1 1 1 2 | 41 14 | (+) 834 | 0.024143 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9673 Printed all single excitations greater than 0.199282 Printed all double excitations greater than 0.016935 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 6244 Converging for 3 roots. Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 2 MULTIPLICITY 1 CC3 excitation energies with Omega= 1.055542 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.6477877289 17.6272007764 2 0.6698530832 18.2276296121 3 1.0531898855 28.6587546206 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -105.588188959792816 @@ 2 2 -105.566123605416706 @@ 2 3 -105.182786803142861 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 17.6272 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.4058 % Double Excitation Contribution : 4.5942 % ||T1||/||T2|| : 4.5570 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 5 | 1 1 | 31 | | 0.955227 | +-----------------------------------------------------------------------------+ | 1 5 2 5 | 13 4 1 1 | 27 44 | 1661 | 0.058998 | | 4 5 3 5 | 1 4 1 1 | 28 44 | 1662 | -0.053076 | | 6 5 5 5 | 8 3 1 1 | 38 43 | 1634 | 0.076285 | | 6 5 1 1 | 5 13 1 1 | 5 13 | 3411 | 0.054023 | | 6 5 1 1 | 6 13 1 1 | 6 13 | 3412 | -0.048957 | | 6 5 1 1 | 6 13 2 1 | 14 13 | 3420 | -0.046238 | | 5 5 2 1 | 5 13 1 1 | 21 13 | 3427 | 0.060802 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9673 Printed all single excitations greater than 0.195352 Printed all double excitations greater than 0.042868 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.2276 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.6204 % Double Excitation Contribution : 5.3796 % ||T1||/||T2|| : 4.1939 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 8 | | 0.953786 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 11 2 1 | 12 11 | 392 | 0.113337 | | 2 1 1 1 | 1 12 1 1 | 1 12 | 419 | 0.065327 | | 2 1 1 1 | 2 12 1 1 | 2 12 | 420 | -0.047236 | | 8 1 3 5 | 1 4 1 1 | 31 48 | 4837 | -0.047914 | | 2 1 5 5 | 6 4 1 1 | 39 48 | 4845 | -0.048174 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9663 Printed all single excitations greater than 0.194546 Printed all double excitations greater than 0.046388 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 28.6588 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.4353 % Double Excitation Contribution : 5.5647 % ||T1||/||T2|| : 4.1195 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 15 | | 0.954312 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 8 2 2 | 10 21 | 770 | 0.073421 | | 1 1 2 1 | 9 8 1 2 | 23 21 | 783 | 0.065632 | | 4 1 3 1 | 3 8 1 2 | 30 21 | 790 | 0.051655 | | 6 1 5 1 | 7 8 1 2 | 37 21 | 797 | 0.066580 | | 6 5 5 5 | 8 3 1 1 | 38 43 | 1634 | 0.054266 | | 5 5 2 1 | 5 13 1 1 | 21 13 | 3427 | 0.054123 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9661 Printed all single excitations greater than 0.194356 Printed all double excitations greater than 0.047179 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= 1.053190 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.647786 17.627154 2 0.669851 18.227581 3 1.053188 28.658711 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 -105.182788418350427 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 17.6272 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.4058 % Double Excitation Contribution : 4.5942 % ||T1||/||T2|| : 4.5570 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 5 | 1 1 | 31 | | 0.955226 | +-----------------------------------------------------------------------------+ | 1 5 2 5 | 13 4 1 1 | 27 44 | 1661 | 0.058998 | | 4 5 3 5 | 1 4 1 1 | 28 44 | 1662 | -0.053076 | | 6 5 5 5 | 8 3 1 1 | 38 43 | 1634 | 0.076285 | | 6 5 1 1 | 5 13 1 1 | 5 13 | 3411 | 0.054023 | | 6 5 1 1 | 6 13 1 1 | 6 13 | 3412 | -0.048956 | | 6 5 1 1 | 6 13 2 1 | 14 13 | 3420 | -0.046238 | | 5 5 2 1 | 5 13 1 1 | 21 13 | 3427 | 0.060802 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9673 Printed all single excitations greater than 0.195352 Printed all double excitations greater than 0.042868 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.2276 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.6204 % Double Excitation Contribution : 5.3796 % ||T1||/||T2|| : 4.1939 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 8 | | 0.953780 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 11 2 1 | 12 11 | 392 | 0.113337 | | 2 1 1 1 | 1 12 1 1 | 1 12 | 419 | 0.065327 | | 2 1 1 1 | 2 12 1 1 | 2 12 | 420 | -0.047236 | | 8 1 3 5 | 1 4 1 1 | 31 48 | 4837 | -0.047914 | | 2 1 5 5 | 6 4 1 1 | 39 48 | 4845 | -0.048174 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9663 Printed all single excitations greater than 0.194546 Printed all double excitations greater than 0.046388 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 28.6587 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.4353 % Double Excitation Contribution : 5.5647 % ||T1||/||T2|| : 4.1195 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 15 | | 0.954312 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 8 2 2 | 10 21 | 770 | 0.073421 | | 1 1 2 1 | 9 8 1 2 | 23 21 | 783 | 0.065632 | | 4 1 3 1 | 3 8 1 2 | 30 21 | 790 | 0.051655 | | 6 1 5 1 | 7 8 1 2 | 37 21 | 797 | 0.066580 | | 6 5 5 5 | 8 3 1 1 | 38 43 | 1634 | 0.054266 | | 5 5 2 1 | 5 13 1 1 | 21 13 | 3427 | 0.054123 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9661 Printed all single excitations greater than 0.194356 Printed all double excitations greater than 0.047179 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= 0.669851 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.647648 17.623408 2 0.669849 18.227513 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 -105.566127893319745 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 17.6234 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.4947 % Double Excitation Contribution : 4.5053 % ||T1||/||T2|| : 4.6039 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 5 | 1 1 | 31 | | 0.955575 | +-----------------------------------------------------------------------------+ | 1 5 2 5 | 13 4 1 1 | 27 44 | 1661 | 0.058015 | | 4 5 3 5 | 1 4 1 1 | 28 44 | 1662 | -0.052657 | | 6 5 5 5 | 8 3 1 1 | 38 43 | 1634 | 0.074824 | | 6 5 1 1 | 5 13 1 1 | 5 13 | 3411 | 0.053240 | | 6 5 1 1 | 6 13 1 1 | 6 13 | 3412 | -0.048610 | | 6 5 1 1 | 6 13 2 1 | 14 13 | 3420 | -0.045884 | | 5 5 2 1 | 5 13 1 1 | 21 13 | 3427 | 0.059980 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9673 Printed all single excitations greater than 0.195443 Printed all double excitations greater than 0.042451 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.2275 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.7677 % Double Excitation Contribution : 5.2323 % ||T1||/||T2|| : 4.2558 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 8 | | 0.953537 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 11 2 1 | 12 11 | 392 | 0.110729 | | 2 1 1 1 | 1 12 1 1 | 1 12 | 419 | 0.063728 | | 2 1 1 1 | 2 12 1 1 | 2 12 | 420 | -0.046615 | | 8 1 3 5 | 1 4 1 1 | 31 48 | 4837 | -0.047573 | | 2 1 5 5 | 6 4 1 1 | 39 48 | 4845 | -0.047805 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9655 Printed all single excitations greater than 0.194697 Printed all double excitations greater than 0.045748 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.647648 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.647643 17.623270 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 -105.588333408870099 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 17.6233 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.4988 % Double Excitation Contribution : 4.5012 % ||T1||/||T2|| : 4.6061 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 5 | 1 1 | 31 | | 0.955596 | +-----------------------------------------------------------------------------+ | 1 5 2 5 | 13 4 1 1 | 27 44 | 1661 | 0.057972 | | 4 5 3 5 | 1 4 1 1 | 28 44 | 1662 | -0.052633 | | 6 5 5 5 | 8 3 1 1 | 38 43 | 1634 | 0.074759 | | 6 5 1 1 | 5 13 1 1 | 5 13 | 3411 | 0.053206 | | 6 5 1 1 | 6 13 1 1 | 6 13 | 3412 | -0.048595 | | 6 5 1 1 | 6 13 2 1 | 14 13 | 3420 | -0.045867 | | 5 5 2 1 | 5 13 1 1 | 21 13 | 3427 | 0.059940 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9674 Printed all single excitations greater than 0.195447 Printed all double excitations greater than 0.042432 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 12450 Converging for 3 roots. Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 2 MULTIPLICITY 3 CC3 excitation energies with Omega= 1.033020 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5684786639 15.4690913377 2 0.6588714478 17.9288041107 3 1.0312861509 28.0627236830 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -105.667498024782049 @@ 2 2 -105.577105240862224 @@ 2 3 -105.204690537733484 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.4691 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1029 % Double Excitation Contribution (+/-): 0.1607 % / 0.7364 % ||T1||/||T2|| : 10.5104 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 8 | | -0.244344 | | 6 5 | 1 1 | 31 | | 0.935247 | | 6 5 | 2 1 | 32 | | -0.227906 | +-----------------------------------------------------------------------------+ | 1 5 2 5 | 13 4 1 1 | 27 44 | (-) 1661 | -0.021296 | | 6 5 5 5 | 8 3 1 1 | 38 43 | (-) 1634 | -0.026317 | | 6 5 1 1 | 6 13 1 1 | 6 13 | (-) 3412 | 0.019535 | | 6 5 1 1 | 6 13 2 1 | 14 13 | (-) 3420 | 0.021761 | | 5 5 2 1 | 5 13 1 1 | 21 13 | (-) 3427 | -0.023452 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9944 Printed all single excitations greater than 0.199101 Printed all double excitations greater than 0.018943 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.9288 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3874 % Double Excitation Contribution (+/-): 0.3614 % / 1.2512 % ||T1||/||T2|| : 7.8111 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 8 | | 0.955937 | | 6 5 | 1 1 | 31 | | 0.225967 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 11 2 1 | 12 11 | (-) 392 | -0.036317 | | 2 1 1 1 | 1 12 1 1 | 1 12 | (-) 419 | -0.034268 | | 2 1 1 1 | 2 12 1 1 | 2 12 | (-) 420 | 0.026190 | | 6 1 1 5 | 6 5 1 1 | 6 49 | (-) 4852 | -0.027621 | +=============================================================================+ 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 : 28.0627 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2893 % Double Excitation Contribution (+/-): 0.4221 % / 1.2886 % ||T1||/||T2|| : 7.5799 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 15 | | 0.779672 | | 6 5 | 2 1 | 32 | | -0.574914 | +-----------------------------------------------------------------------------+ | 6 1 5 1 | 7 8 1 2 | 37 21 | (-) 797 | -0.028294 | | 6 5 5 5 | 8 3 1 1 | 38 43 | (-) 1634 | 0.056320 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9708 Printed all single excitations greater than 0.198282 Printed all double excitations greater than 0.026159 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= 1.031286 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.568476 15.469027 2 0.658867 17.928689 3 1.031283 28.062639 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 -105.204693662416361 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.4690 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1029 % Double Excitation Contribution (+/-): 0.1607 % / 0.7364 % ||T1||/||T2|| : 10.5104 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 8 | | -0.244346 | | 6 5 | 1 1 | 31 | | 0.935246 | | 6 5 | 2 1 | 32 | | -0.227905 | +-----------------------------------------------------------------------------+ | 1 5 2 5 | 13 4 1 1 | 27 44 | (-) 1661 | -0.021296 | | 6 5 5 5 | 8 3 1 1 | 38 43 | (-) 1634 | -0.026317 | | 6 5 1 1 | 6 13 1 1 | 6 13 | (-) 3412 | 0.019535 | | 6 5 1 1 | 6 13 2 1 | 14 13 | (-) 3420 | 0.021761 | | 5 5 2 1 | 5 13 1 1 | 21 13 | (-) 3427 | -0.023452 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9944 Printed all single excitations greater than 0.199101 Printed all double excitations greater than 0.018943 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.9287 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3874 % Double Excitation Contribution (+/-): 0.3614 % / 1.2512 % ||T1||/||T2|| : 7.8111 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 8 | | 0.955935 | | 6 5 | 1 1 | 31 | | 0.225972 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 11 2 1 | 12 11 | (-) 392 | -0.036316 | | 2 1 1 1 | 1 12 1 1 | 1 12 | (-) 419 | -0.034268 | | 2 1 1 1 | 2 12 1 1 | 2 12 | (-) 420 | 0.026190 | | 6 1 1 5 | 6 5 1 1 | 6 49 | (-) 4852 | -0.027621 | +=============================================================================+ 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 : 28.0626 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2893 % Double Excitation Contribution (+/-): 0.4221 % / 1.2886 % ||T1||/||T2|| : 7.5799 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 15 | | 0.779672 | | 6 5 | 2 1 | 32 | | -0.574915 | +-----------------------------------------------------------------------------+ | 6 1 5 1 | 7 8 1 2 | 37 21 | (-) 797 | -0.028294 | | 6 5 5 5 | 8 3 1 1 | 38 43 | (-) 1634 | 0.056319 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9708 Printed all single excitations greater than 0.198282 Printed all double excitations greater than 0.026159 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= 0.658867 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.568327 15.464959 2 0.658827 17.927583 Converged root to diff. 0.000041 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -105.577150119249481 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.4650 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1181 % Double Excitation Contribution (+/-): 0.1578 % / 0.7241 % ||T1||/||T2|| : 10.6013 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 8 | | -0.244966 | | 6 5 | 1 1 | 31 | | 0.935262 | | 6 5 | 2 1 | 32 | | -0.227504 | +-----------------------------------------------------------------------------+ | 1 5 2 5 | 13 4 1 1 | 27 44 | (-) 1661 | -0.020971 | | 6 5 5 5 | 8 3 1 1 | 38 43 | (-) 1634 | -0.025834 | | 6 5 1 1 | 6 13 1 1 | 6 13 | (-) 3412 | 0.019415 | | 6 5 1 1 | 6 13 2 1 | 14 13 | (-) 3420 | 0.021620 | | 5 5 2 1 | 5 13 1 1 | 21 13 | (-) 3427 | -0.023130 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9945 Printed all single excitations greater than 0.199116 Printed all double excitations greater than 0.018782 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.9276 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4279 % Double Excitation Contribution (+/-): 0.3520 % / 1.2201 % ||T1||/||T2|| : 7.9126 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 8 | | 0.955859 | | 6 5 | 1 1 | 31 | | 0.227117 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 11 2 1 | 12 11 | (-) 392 | -0.035521 | | 2 1 1 1 | 1 12 1 1 | 1 12 | (-) 419 | -0.033527 | | 2 1 1 1 | 2 12 1 1 | 2 12 | (-) 420 | 0.025905 | | 6 1 1 5 | 6 5 1 1 | 6 49 | (-) 4852 | -0.027309 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9844 Printed all single excitations greater than 0.198422 Printed all double excitations greater than 0.025077 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.568327 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.568298 15.464182 Converged root to diff. 0.000029 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 1 -105.667678441506183 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.4642 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1209 % Double Excitation Contribution (+/-): 0.1572 % / 0.7218 % ||T1||/||T2|| : 10.6186 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 8 | | -0.244973 | | 6 5 | 1 1 | 31 | | 0.935294 | | 6 5 | 2 1 | 32 | | -0.227433 | +-----------------------------------------------------------------------------+ | 1 5 2 5 | 13 4 1 1 | 27 44 | (-) 1661 | -0.020917 | | 6 5 5 5 | 8 3 1 1 | 38 43 | (-) 1634 | -0.025754 | | 6 5 1 1 | 6 13 1 1 | 6 13 | (-) 3412 | 0.019390 | | 6 5 1 1 | 6 13 2 1 | 14 13 | (-) 3420 | 0.021593 | | 5 5 2 1 | 5 13 1 1 | 21 13 | (-) 3427 | -0.023074 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9945 Printed all single excitations greater than 0.199119 Printed all double excitations greater than 0.018752 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 6244 Converging for 3 roots. Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 3 MULTIPLICITY 1 CC3 excitation energies with Omega= 1.055542 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.6477877289 17.6272007762 2 0.6698530832 18.2276296110 3 1.0531898855 28.6587546195 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -105.588188959800092 @@ 3 2 -105.566123605456099 @@ 3 3 -105.182786803183333 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 17.6272 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.4058 % Double Excitation Contribution : 4.5942 % ||T1||/||T2|| : 4.5570 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 5 | 1 1 | 31 | | 0.955227 | +-----------------------------------------------------------------------------+ | 1 5 3 5 | 10 4 1 1 | 27 44 | 1661 | 0.058998 | | 1 5 3 5 | 11 4 1 1 | 28 44 | 1662 | -0.053076 | | 7 5 5 5 | 8 3 1 1 | 38 43 | 1634 | 0.076285 | | 7 5 1 1 | 6 13 1 1 | 6 13 | 3412 | -0.046238 | | 7 5 1 1 | 5 13 2 1 | 13 13 | 3419 | 0.054023 | | 7 5 1 1 | 6 13 2 1 | 14 13 | 3420 | -0.048957 | | 5 5 3 1 | 2 13 1 1 | 21 13 | 3427 | 0.060802 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9673 Printed all single excitations greater than 0.195352 Printed all double excitations greater than 0.042868 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.2276 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.6204 % Double Excitation Contribution : 5.3796 % ||T1||/||T2|| : 4.1939 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 8 | | 0.953786 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 11 2 1 | 12 11 | 392 | 0.113337 | | 3 1 1 1 | 1 12 1 1 | 1 12 | 419 | 0.065327 | | 3 1 1 1 | 2 12 1 1 | 2 12 | 420 | -0.047236 | | 5 1 3 5 | 12 4 1 1 | 31 48 | 4837 | -0.048174 | | 3 1 5 5 | 6 4 1 1 | 39 48 | 4845 | -0.047914 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9663 Printed all single excitations greater than 0.194546 Printed all double excitations greater than 0.046388 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 28.6588 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.4353 % Double Excitation Contribution : 5.5647 % ||T1||/||T2|| : 4.1195 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 18 | | 0.954312 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 13 1 2 | 2 26 | 952 | 0.065632 | | 3 1 1 1 | 2 13 2 2 | 9 26 | 959 | 0.066580 | | 1 1 3 1 | 3 12 1 2 | 20 25 | 932 | 0.073421 | | 7 1 5 1 | 3 12 1 2 | 33 25 | 945 | 0.051655 | | 7 5 5 5 | 8 3 1 1 | 38 43 | 1634 | 0.054266 | | 5 5 3 1 | 2 13 1 1 | 21 13 | 3427 | 0.054123 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9661 Printed all single excitations greater than 0.194356 Printed all double excitations greater than 0.047179 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= 1.053190 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.647786 17.627154 2 0.669851 18.227581 3 1.053188 28.658711 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 -105.182788418391041 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 17.6272 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.4058 % Double Excitation Contribution : 4.5942 % ||T1||/||T2|| : 4.5570 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 5 | 1 1 | 31 | | 0.955226 | +-----------------------------------------------------------------------------+ | 1 5 3 5 | 10 4 1 1 | 27 44 | 1661 | 0.058998 | | 1 5 3 5 | 11 4 1 1 | 28 44 | 1662 | -0.053076 | | 7 5 5 5 | 8 3 1 1 | 38 43 | 1634 | 0.076285 | | 7 5 1 1 | 6 13 1 1 | 6 13 | 3412 | -0.046238 | | 7 5 1 1 | 5 13 2 1 | 13 13 | 3419 | 0.054023 | | 7 5 1 1 | 6 13 2 1 | 14 13 | 3420 | -0.048956 | | 5 5 3 1 | 2 13 1 1 | 21 13 | 3427 | 0.060802 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9673 Printed all single excitations greater than 0.195352 Printed all double excitations greater than 0.042868 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.2276 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.6204 % Double Excitation Contribution : 5.3796 % ||T1||/||T2|| : 4.1939 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 8 | | 0.953780 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 11 2 1 | 12 11 | 392 | 0.113337 | | 3 1 1 1 | 1 12 1 1 | 1 12 | 419 | 0.065327 | | 3 1 1 1 | 2 12 1 1 | 2 12 | 420 | -0.047236 | | 5 1 3 5 | 12 4 1 1 | 31 48 | 4837 | -0.048174 | | 3 1 5 5 | 6 4 1 1 | 39 48 | 4845 | -0.047914 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9663 Printed all single excitations greater than 0.194546 Printed all double excitations greater than 0.046388 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 28.6587 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.4353 % Double Excitation Contribution : 5.5647 % ||T1||/||T2|| : 4.1195 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 18 | | 0.954312 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 13 1 2 | 2 26 | 952 | 0.065632 | | 3 1 1 1 | 2 13 2 2 | 9 26 | 959 | 0.066580 | | 1 1 3 1 | 3 12 1 2 | 20 25 | 932 | 0.073421 | | 7 1 5 1 | 3 12 1 2 | 33 25 | 945 | 0.051655 | | 7 5 5 5 | 8 3 1 1 | 38 43 | 1634 | 0.054266 | | 5 5 3 1 | 2 13 1 1 | 21 13 | 3427 | 0.054123 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9661 Printed all single excitations greater than 0.194356 Printed all double excitations greater than 0.047179 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= 0.669851 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.647648 17.623408 2 0.669849 18.227513 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 -105.566127893331526 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 17.6234 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.4947 % Double Excitation Contribution : 4.5053 % ||T1||/||T2|| : 4.6039 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 5 | 1 1 | 31 | | 0.955575 | +-----------------------------------------------------------------------------+ | 1 5 3 5 | 10 4 1 1 | 27 44 | 1661 | 0.058015 | | 1 5 3 5 | 11 4 1 1 | 28 44 | 1662 | -0.052657 | | 7 5 5 5 | 8 3 1 1 | 38 43 | 1634 | 0.074824 | | 7 5 1 1 | 6 13 1 1 | 6 13 | 3412 | -0.045884 | | 7 5 1 1 | 5 13 2 1 | 13 13 | 3419 | 0.053240 | | 7 5 1 1 | 6 13 2 1 | 14 13 | 3420 | -0.048610 | | 5 5 3 1 | 2 13 1 1 | 21 13 | 3427 | 0.059980 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9673 Printed all single excitations greater than 0.195443 Printed all double excitations greater than 0.042451 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.2275 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.7677 % Double Excitation Contribution : 5.2323 % ||T1||/||T2|| : 4.2558 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 8 | | 0.953537 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 11 2 1 | 12 11 | 392 | 0.110729 | | 3 1 1 1 | 1 12 1 1 | 1 12 | 419 | 0.063728 | | 3 1 1 1 | 2 12 1 1 | 2 12 | 420 | -0.046615 | | 5 1 3 5 | 12 4 1 1 | 31 48 | 4837 | -0.047805 | | 3 1 5 5 | 6 4 1 1 | 39 48 | 4845 | -0.047573 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9655 Printed all single excitations greater than 0.194697 Printed all double excitations greater than 0.045748 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.647648 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.647643 17.623270 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 -105.588333408869460 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 17.6233 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.4988 % Double Excitation Contribution : 4.5012 % ||T1||/||T2|| : 4.6061 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 5 | 1 1 | 31 | | 0.955596 | +-----------------------------------------------------------------------------+ | 1 5 3 5 | 10 4 1 1 | 27 44 | 1661 | 0.057972 | | 1 5 3 5 | 11 4 1 1 | 28 44 | 1662 | -0.052633 | | 7 5 5 5 | 8 3 1 1 | 38 43 | 1634 | 0.074759 | | 7 5 1 1 | 6 13 1 1 | 6 13 | 3412 | -0.045867 | | 7 5 1 1 | 5 13 2 1 | 13 13 | 3419 | 0.053206 | | 7 5 1 1 | 6 13 2 1 | 14 13 | 3420 | -0.048595 | | 5 5 3 1 | 2 13 1 1 | 21 13 | 3427 | 0.059940 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9674 Printed all single excitations greater than 0.195447 Printed all double excitations greater than 0.042432 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 12450 Converging for 3 roots. Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 3 MULTIPLICITY 3 CC3 excitation energies with Omega= 1.033020 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5684786639 15.4690913376 2 0.6588714478 17.9288041098 3 1.0312861509 28.0627236824 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -105.667498024785218 @@ 3 2 -105.577105240895207 @@ 3 3 -105.204690537755269 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.4691 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1029 % Double Excitation Contribution (+/-): 0.1607 % / 0.7364 % ||T1||/||T2|| : 10.5104 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 8 | | -0.244344 | | 7 5 | 1 1 | 31 | | 0.935247 | | 7 5 | 2 1 | 32 | | -0.227906 | +-----------------------------------------------------------------------------+ | 1 5 3 5 | 10 4 1 1 | 27 44 | (-) 1661 | -0.021296 | | 7 5 5 5 | 8 3 1 1 | 38 43 | (-) 1634 | -0.026317 | | 7 5 1 1 | 6 13 1 1 | 6 13 | (-) 3412 | 0.021761 | | 7 5 1 1 | 6 13 2 1 | 14 13 | (-) 3420 | 0.019535 | | 5 5 3 1 | 2 13 1 1 | 21 13 | (-) 3427 | -0.023452 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9944 Printed all single excitations greater than 0.199101 Printed all double excitations greater than 0.018943 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.9288 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3874 % Double Excitation Contribution (+/-): 0.3614 % / 1.2512 % ||T1||/||T2|| : 7.8111 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 8 | | 0.955937 | | 7 5 | 1 1 | 31 | | 0.225967 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 11 2 1 | 12 11 | (-) 392 | -0.036317 | | 3 1 1 1 | 1 12 1 1 | 1 12 | (-) 419 | -0.034268 | | 3 1 1 1 | 2 12 1 1 | 2 12 | (-) 420 | 0.026190 | | 7 1 1 5 | 6 5 1 1 | 6 49 | (-) 4852 | -0.027621 | +=============================================================================+ 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 : 28.0627 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2893 % Double Excitation Contribution (+/-): 0.4221 % / 1.2886 % ||T1||/||T2|| : 7.5799 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 18 | | 0.779672 | | 7 5 | 2 1 | 32 | | -0.574914 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 13 2 2 | 9 26 | (-) 959 | -0.028294 | | 7 5 5 5 | 8 3 1 1 | 38 43 | (-) 1634 | 0.056320 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9708 Printed all single excitations greater than 0.198282 Printed all double excitations greater than 0.026159 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= 1.031286 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.568476 15.469027 2 0.658867 17.928689 3 1.031283 28.062639 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 -105.204693662438359 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.4690 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1029 % Double Excitation Contribution (+/-): 0.1607 % / 0.7364 % ||T1||/||T2|| : 10.5104 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 8 | | -0.244346 | | 7 5 | 1 1 | 31 | | 0.935246 | | 7 5 | 2 1 | 32 | | -0.227905 | +-----------------------------------------------------------------------------+ | 1 5 3 5 | 10 4 1 1 | 27 44 | (-) 1661 | -0.021296 | | 7 5 5 5 | 8 3 1 1 | 38 43 | (-) 1634 | -0.026317 | | 7 5 1 1 | 6 13 1 1 | 6 13 | (-) 3412 | 0.021761 | | 7 5 1 1 | 6 13 2 1 | 14 13 | (-) 3420 | 0.019535 | | 5 5 3 1 | 2 13 1 1 | 21 13 | (-) 3427 | -0.023452 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9944 Printed all single excitations greater than 0.199101 Printed all double excitations greater than 0.018943 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.9287 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3874 % Double Excitation Contribution (+/-): 0.3614 % / 1.2512 % ||T1||/||T2|| : 7.8111 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 8 | | 0.955935 | | 7 5 | 1 1 | 31 | | 0.225972 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 11 2 1 | 12 11 | (-) 392 | -0.036316 | | 3 1 1 1 | 1 12 1 1 | 1 12 | (-) 419 | -0.034268 | | 3 1 1 1 | 2 12 1 1 | 2 12 | (-) 420 | 0.026190 | | 7 1 1 5 | 6 5 1 1 | 6 49 | (-) 4852 | -0.027621 | +=============================================================================+ 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 : 28.0626 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2893 % Double Excitation Contribution (+/-): 0.4221 % / 1.2886 % ||T1||/||T2|| : 7.5799 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 18 | | 0.779672 | | 7 5 | 2 1 | 32 | | -0.574915 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 13 2 2 | 9 26 | (-) 959 | -0.028294 | | 7 5 5 5 | 8 3 1 1 | 38 43 | (-) 1634 | 0.056319 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9708 Printed all single excitations greater than 0.198282 Printed all double excitations greater than 0.026159 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= 0.658867 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.568327 15.464959 2 0.658827 17.927583 Converged root to diff. 0.000041 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -105.577150119257254 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.4650 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1181 % Double Excitation Contribution (+/-): 0.1578 % / 0.7241 % ||T1||/||T2|| : 10.6013 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 8 | | -0.244966 | | 7 5 | 1 1 | 31 | | 0.935262 | | 7 5 | 2 1 | 32 | | -0.227504 | +-----------------------------------------------------------------------------+ | 1 5 3 5 | 10 4 1 1 | 27 44 | (-) 1661 | -0.020971 | | 7 5 5 5 | 8 3 1 1 | 38 43 | (-) 1634 | -0.025834 | | 7 5 1 1 | 6 13 1 1 | 6 13 | (-) 3412 | 0.021620 | | 7 5 1 1 | 6 13 2 1 | 14 13 | (-) 3420 | 0.019415 | | 5 5 3 1 | 2 13 1 1 | 21 13 | (-) 3427 | -0.023130 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9945 Printed all single excitations greater than 0.199116 Printed all double excitations greater than 0.018782 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.9276 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4279 % Double Excitation Contribution (+/-): 0.3520 % / 1.2201 % ||T1||/||T2|| : 7.9126 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 8 | | 0.955859 | | 7 5 | 1 1 | 31 | | 0.227117 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 11 2 1 | 12 11 | (-) 392 | -0.035521 | | 3 1 1 1 | 1 12 1 1 | 1 12 | (-) 419 | -0.033527 | | 3 1 1 1 | 2 12 1 1 | 2 12 | (-) 420 | 0.025905 | | 7 1 1 5 | 6 5 1 1 | 6 49 | (-) 4852 | -0.027309 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9844 Printed all single excitations greater than 0.198422 Printed all double excitations greater than 0.025077 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.568327 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.568298 15.464182 Converged root to diff. 0.000029 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 1 -105.667678441509253 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.4642 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1209 % Double Excitation Contribution (+/-): 0.1572 % / 0.7218 % ||T1||/||T2|| : 10.6186 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 8 | | -0.244973 | | 7 5 | 1 1 | 31 | | 0.935294 | | 7 5 | 2 1 | 32 | | -0.227433 | +-----------------------------------------------------------------------------+ | 1 5 3 5 | 10 4 1 1 | 27 44 | (-) 1661 | -0.020917 | | 7 5 5 5 | 8 3 1 1 | 38 43 | (-) 1634 | -0.025754 | | 7 5 1 1 | 6 13 1 1 | 6 13 | (-) 3412 | 0.021593 | | 7 5 1 1 | 6 13 2 1 | 14 13 | (-) 3420 | 0.019390 | | 5 5 3 1 | 2 13 1 1 | 21 13 | (-) 3427 | -0.023074 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9945 Printed all single excitations greater than 0.199119 Printed all double excitations greater than 0.018752 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 5734 Converging for 3 roots. Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 4 MULTIPLICITY 1 CC3 excitation energies with Omega= 1.203991 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.0403393701 28.3090743085 2 1.0437177758 28.4010054051 3 1.1911178073 32.4119642944 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -105.195637318552244 @@ 4 2 -105.192258912812122 @@ 4 3 -105.044858881327215 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 28.3091 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.8333 % Double Excitation Contribution : 5.1667 % ||T1||/||T2|| : 4.2842 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 14 | | 0.686885 | | 3 2 | 1 1 | 7 | | 0.686885 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 3 3 2 2 | 6 16 | 1795 | 0.047738 | | 2 1 3 1 | 3 2 1 2 | 16 15 | 1782 | 0.055382 | | 2 1 3 1 | 7 3 1 2 | 20 16 | 1809 | 0.050253 | | 4 2 1 2 | 3 6 1 1 | 3 32 | 2160 | 0.055382 | | 3 2 2 2 | 1 7 1 1 | 7 33 | 2187 | 0.050253 | | 8 2 5 2 | 3 6 1 1 | 23 32 | 2180 | 0.047738 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9795 Printed all single excitations greater than 0.194765 Printed all double excitations greater than 0.045461 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 28.4010 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.7118 % Double Excitation Contribution : 5.2882 % ||T1||/||T2|| : 4.2320 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 14 | | -0.686537 | | 3 2 | 1 1 | 7 | | 0.686537 | +-----------------------------------------------------------------------------+ | 2 1 3 1 | 3 2 1 2 | 16 15 | 1782 | 0.054930 | | 2 1 3 1 | 7 3 1 2 | 20 16 | 1809 | 0.050268 | | 4 2 1 2 | 3 6 1 1 | 3 32 | 2160 | -0.054930 | | 3 2 2 2 | 1 7 1 1 | 7 33 | 2187 | -0.050268 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9766 Printed all single excitations greater than 0.194640 Printed all double excitations greater than 0.045992 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 32.4120 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 58.5933 % Double Excitation Contribution : 41.4067 % ||T1||/||T2|| : 1.1896 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 2 | 4 | | 0.762580 | +-----------------------------------------------------------------------------+ | 7 6 5 5 | 1 1 1 1 | 31 31 | 1171 | 0.415320 | | 7 6 5 5 | 2 1 1 1 | 32 31 | 1172 | -0.131253 | | 7 6 5 5 | 1 2 1 1 | 31 32 | 1209 | -0.131253 | | 7 6 1 1 | 1 1 2 2 | 9 9 | 3015 | -0.349158 | | 7 6 1 1 | 2 1 2 2 | 10 9 | 3016 | 0.133766 | | 7 6 1 1 | 1 2 2 2 | 9 10 | 3055 | 0.133766 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9727 Printed all single excitations greater than 0.153093 Printed all double excitations greater than 0.128696 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= 1.191118 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.040339 28.309078 2 1.043718 28.401006 3 1.191264 32.415932 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= 1.191264 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.040340 28.309081 2 1.043718 28.401010 3 1.191262 32.415890 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 -105.044714600037111 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 28.3091 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.8383 % Double Excitation Contribution : 5.1617 % ||T1||/||T2|| : 4.2864 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 14 | | 0.686904 | | 3 2 | 1 1 | 7 | | 0.686904 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 3 3 2 2 | 6 16 | 1795 | 0.047707 | | 2 1 3 1 | 3 2 1 2 | 16 15 | 1782 | 0.055338 | | 2 1 3 1 | 7 3 1 2 | 20 16 | 1809 | 0.050219 | | 4 2 1 2 | 3 6 1 1 | 3 32 | 2160 | 0.055338 | | 3 2 2 2 | 1 7 1 1 | 7 33 | 2187 | 0.050219 | | 8 2 5 2 | 3 6 1 1 | 23 32 | 2180 | 0.047707 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9795 Printed all single excitations greater than 0.194770 Printed all double excitations greater than 0.045439 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 28.4010 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.7168 % Double Excitation Contribution : 5.2832 % ||T1||/||T2|| : 4.2342 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 14 | | -0.686555 | | 3 2 | 1 1 | 7 | | 0.686555 | +-----------------------------------------------------------------------------+ | 2 1 3 1 | 3 2 1 2 | 16 15 | 1782 | 0.054884 | | 2 1 3 1 | 7 3 1 2 | 20 16 | 1809 | 0.050232 | | 4 2 1 2 | 3 6 1 1 | 3 32 | 2160 | -0.054884 | | 3 2 2 2 | 1 7 1 1 | 7 33 | 2187 | -0.050232 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9766 Printed all single excitations greater than 0.194645 Printed all double excitations greater than 0.045970 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 32.4159 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 59.0497 % Double Excitation Contribution : 40.9503 % ||T1||/||T2|| : 1.2008 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 2 | 4 | | 0.765550 | +-----------------------------------------------------------------------------+ | 7 6 5 5 | 1 1 1 1 | 31 31 | 1171 | 0.412367 | | 7 6 5 5 | 2 1 1 1 | 32 31 | 1172 | -0.130452 | | 7 6 5 5 | 1 2 1 1 | 31 32 | 1209 | -0.130452 | | 7 6 1 1 | 1 1 2 2 | 9 9 | 3015 | -0.347195 | | 7 6 1 1 | 2 1 2 2 | 10 9 | 3016 | 0.133248 | | 7 6 1 1 | 1 2 2 2 | 9 10 | 3055 | 0.133248 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9727 Printed all single excitations greater than 0.153688 Printed all double excitations greater than 0.127985 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= 1.043718 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.040345 28.309216 2 1.043716 28.400948 Converged root to diff. 0.000002 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -105.192261033515109 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 28.3092 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.8999 % Double Excitation Contribution : 5.1001 % ||T1||/||T2|| : 4.3136 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 14 | | 0.687126 | | 3 2 | 1 1 | 7 | | 0.687126 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 3 3 2 2 | 6 16 | 1795 | 0.047428 | | 2 1 3 1 | 3 2 1 2 | 16 15 | 1782 | 0.054770 | | 2 1 3 1 | 7 3 1 2 | 20 16 | 1809 | 0.049697 | | 4 2 1 2 | 3 6 1 1 | 3 32 | 2160 | 0.054770 | | 3 2 2 2 | 1 7 1 1 | 7 33 | 2187 | 0.049697 | | 8 2 5 2 | 3 6 1 1 | 23 32 | 2180 | 0.047428 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9797 Printed all single excitations greater than 0.194833 Printed all double excitations greater than 0.045167 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 28.4009 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.7825 % Double Excitation Contribution : 5.2175 % ||T1||/||T2|| : 4.2622 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 14 | | -0.686793 | | 3 2 | 1 1 | 7 | | 0.686793 | +-----------------------------------------------------------------------------+ | 2 1 3 1 | 3 2 1 2 | 16 15 | 1782 | 0.054330 | | 2 1 3 1 | 7 3 1 2 | 20 16 | 1809 | 0.049722 | | 4 2 1 2 | 3 6 1 1 | 3 32 | 2160 | -0.054330 | | 3 2 2 2 | 1 7 1 1 | 7 33 | 2187 | -0.049722 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9768 Printed all single excitations greater than 0.194713 Printed all double excitations greater than 0.045684 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 1.040345 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.040342 28.309142 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 -105.195634822150197 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 28.3091 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.8999 % Double Excitation Contribution : 5.1001 % ||T1||/||T2|| : 4.3136 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 14 | | 0.687126 | | 3 2 | 1 1 | 7 | | 0.687126 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 3 3 2 2 | 6 16 | 1795 | 0.047428 | | 2 1 3 1 | 3 2 1 2 | 16 15 | 1782 | 0.054770 | | 2 1 3 1 | 7 3 1 2 | 20 16 | 1809 | 0.049697 | | 4 2 1 2 | 3 6 1 1 | 3 32 | 2160 | 0.054770 | | 3 2 2 2 | 1 7 1 1 | 7 33 | 2187 | 0.049697 | | 8 2 5 2 | 3 6 1 1 | 23 32 | 2180 | 0.047428 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9797 Printed all single excitations greater than 0.194833 Printed all double excitations greater than 0.045167 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 11445 Converging for 3 roots. Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 4 MULTIPLICITY 3 CC3 excitation energies with Omega= 1.195448 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.0276669146 27.9642392523 2 1.0451436824 28.4398062960 3 1.1942181187 32.4963280584 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -105.208309774075957 @@ 4 2 -105.190833006263688 @@ 4 3 -105.041758569950673 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 27.9642 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3768 % Double Excitation Contribution (+/-): 0.4041 % / 1.2191 % ||T1||/||T2|| : 7.7849 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 14 | | 0.697659 | | 3 2 | 1 1 | 7 | | 0.697659 | +-----------------------------------------------------------------------------+ | 2 1 3 1 | 3 2 1 2 | 16 15 | (-) 1782 | -0.028455 | | 2 1 3 1 | 7 3 1 2 | 20 16 | (-) 1809 | -0.025620 | | 4 2 1 2 | 3 6 1 1 | 3 32 | (-) 2160 | -0.028455 | | 3 2 2 2 | 1 7 1 1 | 7 33 | (-) 2187 | -0.025620 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9881 Printed all single excitations greater than 0.198370 Printed all double excitations greater than 0.025481 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 28.4398 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2287 % Double Excitation Contribution (+/-): 0.4169 % / 1.3544 % ||T1||/||T2|| : 7.4469 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 14 | | -0.699191 | | 3 2 | 1 1 | 7 | | 0.699191 | +-----------------------------------------------------------------------------+ | 2 1 3 1 | 3 2 1 2 | 16 15 | (-) 1782 | -0.028618 | | 4 2 1 2 | 3 6 1 1 | 3 32 | (-) 2160 | 0.028618 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9896 Printed all single excitations greater than 0.198221 Printed all double excitations greater than 0.026618 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 32.4963 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.1368 % Double Excitation Contribution (+/-): 0.3488 % / 1.5144 % ||T1||/||T2|| : 7.2575 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 2 | 4 | | 0.984078 | +-----------------------------------------------------------------------------+ | 7 2 5 1 | 1 1 1 2 | 31 8 | (-) 297 | -0.037857 | | 3 6 1 5 | 1 1 2 1 | 8 31 | (-) 1148 | 0.037857 | | 2 1 3 1 | 2 8 1 1 | 15 8 | (-) 1620 | -0.032010 | | 4 1 5 5 | 2 8 1 1 | 24 52 | (-) 5585 | -0.027592 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9864 Printed all single excitations greater than 0.198128 Printed all double excitations greater than 0.027300 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= 1.194218 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.027664 27.964151 2 1.045140 28.439717 3 1.194217 32.496290 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 -105.041759981598688 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 27.9642 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3768 % Double Excitation Contribution (+/-): 0.4041 % / 1.2191 % ||T1||/||T2|| : 7.7849 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 14 | | 0.697659 | | 3 2 | 1 1 | 7 | | 0.697659 | +-----------------------------------------------------------------------------+ | 2 1 3 1 | 3 2 1 2 | 16 15 | (-) 1782 | -0.028455 | | 2 1 3 1 | 7 3 1 2 | 20 16 | (-) 1809 | -0.025620 | | 4 2 1 2 | 3 6 1 1 | 3 32 | (-) 2160 | -0.028455 | | 3 2 2 2 | 1 7 1 1 | 7 33 | (-) 2187 | -0.025620 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9881 Printed all single excitations greater than 0.198370 Printed all double excitations greater than 0.025481 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 28.4397 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2287 % Double Excitation Contribution (+/-): 0.4169 % / 1.3544 % ||T1||/||T2|| : 7.4469 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 14 | | -0.699191 | | 3 2 | 1 1 | 7 | | 0.699191 | +-----------------------------------------------------------------------------+ | 2 1 3 1 | 3 2 1 2 | 16 15 | (-) 1782 | -0.028618 | | 4 2 1 2 | 3 6 1 1 | 3 32 | (-) 2160 | 0.028618 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9896 Printed all single excitations greater than 0.198221 Printed all double excitations greater than 0.026618 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 32.4963 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.1368 % Double Excitation Contribution (+/-): 0.3488 % / 1.5144 % ||T1||/||T2|| : 7.2575 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 2 | 4 | | 0.984078 | +-----------------------------------------------------------------------------+ | 7 2 5 1 | 1 1 1 2 | 31 8 | (-) 297 | -0.037857 | | 3 6 1 5 | 1 1 2 1 | 8 31 | (-) 1148 | 0.037857 | | 2 1 3 1 | 2 8 1 1 | 15 8 | (-) 1620 | -0.032010 | | 4 1 5 5 | 2 8 1 1 | 24 52 | (-) 5585 | -0.027592 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9864 Printed all single excitations greater than 0.198128 Printed all double excitations greater than 0.027300 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= 1.045140 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.027640 27.963512 2 1.045149 28.439939 Converged root to diff. -0.000008 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -105.190828117154524 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 27.9635 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3986 % Double Excitation Contribution (+/-): 0.3977 % / 1.2037 % ||T1||/||T2|| : 7.8387 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 14 | | 0.697735 | | 3 2 | 1 1 | 7 | | 0.697735 | +-----------------------------------------------------------------------------+ | 2 1 3 1 | 3 2 1 2 | 16 15 | (-) 1782 | -0.028165 | | 2 1 3 1 | 7 3 1 2 | 20 16 | (-) 1809 | -0.025360 | | 4 2 1 2 | 3 6 1 1 | 3 32 | (-) 2160 | -0.028165 | | 3 2 2 2 | 1 7 1 1 | 7 33 | (-) 2187 | -0.025360 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9882 Printed all single excitations greater than 0.198392 Printed all double excitations greater than 0.025309 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 28.4399 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2534 % Double Excitation Contribution (+/-): 0.4102 % / 1.3364 % ||T1||/||T2|| : 7.5003 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 14 | | -0.699278 | | 3 2 | 1 1 | 7 | | 0.699278 | +-----------------------------------------------------------------------------+ | 2 1 3 1 | 3 2 1 2 | 16 15 | (-) 1782 | -0.028318 | | 4 2 1 2 | 3 6 1 1 | 3 32 | (-) 2160 | 0.028318 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9897 Printed all single excitations greater than 0.198246 Printed all double excitations greater than 0.026432 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 1.027640 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.027636 27.963411 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 -105.208340216046338 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 27.9634 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4007 % Double Excitation Contribution (+/-): 0.3971 % / 1.2022 % ||T1||/||T2|| : 7.8438 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 14 | | 0.697743 | | 3 2 | 1 1 | 7 | | 0.697743 | +-----------------------------------------------------------------------------+ | 2 1 3 1 | 3 2 1 2 | 16 15 | (-) 1782 | -0.028141 | | 2 1 3 1 | 7 3 1 2 | 20 16 | (-) 1809 | -0.025342 | | 4 2 1 2 | 3 6 1 1 | 3 32 | (-) 2160 | -0.028141 | | 3 2 2 2 | 1 7 1 1 | 7 33 | (-) 2187 | -0.025342 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9882 Printed all single excitations greater than 0.198394 Printed all double excitations greater than 0.025293 ******************************************************************************* -------------------------- Symmetry class Nr.: 5 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 6750 Converging for 3 roots. Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 26 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 27 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 5 MULTIPLICITY 1 CC3 excitation energies with Omega= 0.776008 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.6566324501 17.8678778845 2 0.6991433633 19.0246586763 3 0.7752367571 21.0952652511 Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -105.579344238546028 @@ 5 2 -105.536833325360007 @@ 5 3 -105.460739931550563 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 17.8679 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.1021 % Double Excitation Contribution : 4.8979 % ||T1||/||T2|| : 4.4065 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 5 | 1 1 | 45 | | 0.927025 | | 5 1 | 1 2 | 15 | | 0.269891 | +-----------------------------------------------------------------------------+ | 6 1 2 1 | 1 1 1 2 | 29 14 | 770 | 0.052813 | | 5 5 1 5 | 9 3 2 1 | 23 43 | 2417 | 0.063817 | | 1 5 5 5 | 9 2 1 1 | 53 42 | 2390 | 0.114199 | | 6 6 1 5 | 5 3 1 1 | 5 33 | 4363 | -0.046894 | | 7 7 1 5 | 5 3 1 1 | 5 33 | 5883 | -0.046894 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9780 Printed all single excitations greater than 0.195041 Printed all double excitations greater than 0.044263 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.0247 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.2075 % Double Excitation Contribution : 5.7925 % ||T1||/||T2|| : 4.0328 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 5 | 1 1 | 45 | | -0.258061 | | 1 5 | 2 1 | 46 | | 0.460577 | | 5 1 | 1 2 | 15 | | 0.810553 | +-----------------------------------------------------------------------------+ | 6 1 2 1 | 1 1 1 2 | 29 14 | 770 | 0.073740 | | 6 1 2 1 | 2 1 1 2 | 30 14 | 771 | 0.064481 | | 1 1 5 1 | 12 1 1 2 | 56 14 | 797 | 0.101472 | | 1 5 5 5 | 6 3 1 1 | 50 43 | 2444 | 0.059330 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9794 Printed all single excitations greater than 0.194121 Printed all double excitations greater than 0.048135 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 21.0953 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.7859 % Double Excitation Contribution : 5.2141 % ||T1||/||T2|| : 4.2636 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 5 | 2 1 | 46 | | 0.858541 | | 5 1 | 1 2 | 15 | | -0.433552 | +-----------------------------------------------------------------------------+ | 7 2 3 2 | 6 2 1 1 | 42 28 | 1581 | -0.046316 | | 5 3 1 3 | 4 3 2 1 | 18 36 | 2013 | -0.046316 | | 5 5 1 5 | 6 4 2 1 | 20 44 | 2471 | 0.104416 | | 1 5 5 5 | 10 2 1 1 | 54 42 | 2391 | 0.052628 | | 1 5 5 5 | 6 3 1 1 | 50 43 | 2444 | 0.060945 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9730 Printed all single excitations greater than 0.194716 Printed all double excitations greater than 0.045669 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= 0.775237 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.656632 17.867876 2 0.699143 19.024648 3 0.775236 21.095256 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 -105.460740288443702 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 17.8679 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.1021 % Double Excitation Contribution : 4.8979 % ||T1||/||T2|| : 4.4065 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 5 | 1 1 | 45 | | 0.927026 | | 5 1 | 1 2 | 15 | | 0.269890 | +-----------------------------------------------------------------------------+ | 6 1 2 1 | 1 1 1 2 | 29 14 | 770 | 0.052813 | | 5 5 1 5 | 9 3 2 1 | 23 43 | 2417 | 0.063817 | | 1 5 5 5 | 9 2 1 1 | 53 42 | 2390 | 0.114199 | | 6 6 1 5 | 5 3 1 1 | 5 33 | 4363 | -0.046894 | | 7 7 1 5 | 5 3 1 1 | 5 33 | 5883 | -0.046894 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9780 Printed all single excitations greater than 0.195041 Printed all double excitations greater than 0.044263 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.0246 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.2075 % Double Excitation Contribution : 5.7925 % ||T1||/||T2|| : 4.0328 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 5 | 1 1 | 45 | | -0.258059 | | 1 5 | 2 1 | 46 | | 0.460578 | | 5 1 | 1 2 | 15 | | 0.810553 | +-----------------------------------------------------------------------------+ | 6 1 2 1 | 1 1 1 2 | 29 14 | 770 | 0.073740 | | 6 1 2 1 | 2 1 1 2 | 30 14 | 771 | 0.064481 | | 1 1 5 1 | 12 1 1 2 | 56 14 | 797 | 0.101472 | | 1 5 5 5 | 6 3 1 1 | 50 43 | 2444 | 0.059330 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9794 Printed all single excitations greater than 0.194121 Printed all double excitations greater than 0.048135 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 21.0953 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.7859 % Double Excitation Contribution : 5.2141 % ||T1||/||T2|| : 4.2636 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 5 | 2 1 | 46 | | 0.858541 | | 5 1 | 1 2 | 15 | | -0.433552 | +-----------------------------------------------------------------------------+ | 7 2 3 2 | 6 2 1 1 | 42 28 | 1581 | -0.046316 | | 5 3 1 3 | 4 3 2 1 | 18 36 | 2013 | -0.046316 | | 5 5 1 5 | 6 4 2 1 | 20 44 | 2471 | 0.104416 | | 1 5 5 5 | 10 2 1 1 | 54 42 | 2391 | 0.052628 | | 1 5 5 5 | 6 3 1 1 | 50 43 | 2444 | 0.060945 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9730 Printed all single excitations greater than 0.194716 Printed all double excitations greater than 0.045669 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= 0.699143 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.656643 17.868161 2 0.699151 19.024874 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 -105.536825421073033 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 17.8682 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.1204 % Double Excitation Contribution : 4.8796 % ||T1||/||T2|| : 4.4152 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 5 | 1 1 | 45 | | 0.927116 | | 5 1 | 1 2 | 15 | | 0.269938 | +-----------------------------------------------------------------------------+ | 6 1 2 1 | 1 1 1 2 | 29 14 | 770 | 0.052712 | | 5 5 1 5 | 9 3 2 1 | 23 43 | 2417 | 0.063718 | | 1 5 5 5 | 9 2 1 1 | 53 42 | 2390 | 0.113865 | | 6 6 1 5 | 5 3 1 1 | 5 33 | 4363 | -0.046772 | | 7 7 1 5 | 5 3 1 1 | 5 33 | 5883 | -0.046772 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9781 Printed all single excitations greater than 0.195059 Printed all double excitations greater than 0.044179 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.0249 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.2342 % Double Excitation Contribution : 5.7658 % ||T1||/||T2|| : 4.0427 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 5 | 1 1 | 45 | | -0.258019 | | 1 5 | 2 1 | 46 | | 0.460628 | | 5 1 | 1 2 | 15 | | 0.810702 | +-----------------------------------------------------------------------------+ | 6 1 2 1 | 1 1 1 2 | 29 14 | 770 | 0.073478 | | 6 1 2 1 | 2 1 1 2 | 30 14 | 771 | 0.064319 | | 1 1 5 1 | 12 1 1 2 | 56 14 | 797 | 0.101157 | | 1 5 5 5 | 6 3 1 1 | 50 43 | 2444 | 0.059165 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9794 Printed all single excitations greater than 0.194149 Printed all double excitations greater than 0.048024 Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.656643 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.656649 17.868335 Converged root to diff. -0.000006 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 5 1 -105.579327457857886 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 17.8683 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.1307 % Double Excitation Contribution : 4.8693 % ||T1||/||T2|| : 4.4200 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 5 | 1 1 | 45 | | 0.927167 | | 5 1 | 1 2 | 15 | | 0.269960 | +-----------------------------------------------------------------------------+ | 6 1 2 1 | 1 1 1 2 | 29 14 | 770 | 0.052650 | | 5 5 1 5 | 9 3 2 1 | 23 43 | 2417 | 0.063663 | | 1 5 5 5 | 9 2 1 1 | 53 42 | 2390 | 0.113683 | | 6 6 1 5 | 5 3 1 1 | 5 33 | 4363 | -0.046699 | | 7 7 1 5 | 5 3 1 1 | 5 33 | 5883 | -0.046699 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9781 Printed all single excitations greater than 0.195070 Printed all double excitations greater than 0.044133 ******************************************************************************* -------------------------- Symmetry class Nr.: 5 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 13443 Converging for 3 roots. Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 29 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 30 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 5 MULTIPLICITY 3 CC3 excitation energies with Omega= 0.765630 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5947390692 16.1836733158 2 0.6873653082 18.7041614931 3 0.7648987990 20.8139551021 Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -105.641237619482226 @@ 5 2 -105.548611380484260 @@ 5 3 -105.471077889623217 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.1837 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2894 % Double Excitation Contribution (+/-): 0.1453 % / 0.5653 % ||T1||/||T2|| : 11.8207 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 5 | 1 1 | 45 | | 0.857397 | | 5 1 | 1 2 | 15 | | 0.463609 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 14 1 1 1 | 14 1 | (-) 14 | 0.004911 | | 5 1 1 1 | 3 1 2 1 | 17 1 | (-) 17 | 0.003374 | | 5 1 1 1 | 2 1 2 2 | 16 14 | (+) 757 | 0.003510 | | 5 1 1 1 | 3 1 2 2 | 17 14 | (-) 758 | 0.003925 | | 5 1 1 1 | 5 1 2 2 | 19 14 | (-) 760 | 0.004346 | | 5 1 1 1 | 3 2 1 2 | 3 15 | (-) 801 | -0.007964 | | 5 1 1 1 | 12 2 2 2 | 26 15 | (-) 824 | -0.006981 | | 5 1 1 1 | 6 4 2 2 | 20 17 | (-) 932 | 0.004455 | | 5 1 1 1 | 3 5 2 2 | 17 18 | (-) 986 | 0.007068 | | 5 1 1 1 | 1 6 1 2 | 1 19 | (+) 1027 | -0.003487 | | 5 1 1 1 | 14 6 1 2 | 14 19 | (-) 1040 | -0.006183 | | 6 1 2 1 | 1 1 1 2 | 29 14 | (-) 770 | -0.009898 | | 6 1 2 1 | 2 1 1 2 | 30 14 | (-) 771 | -0.005817 | | 6 1 2 1 | 5 1 1 2 | 33 14 | (-) 774 | 0.008449 | | 7 1 3 1 | 6 1 1 2 | 42 14 | (-) 783 | -0.010048 | | 7 1 3 1 | 8 1 1 2 | 44 14 | (-) 785 | 0.004861 | | 7 1 3 1 | 8 5 1 2 | 44 18 | (-) 1013 | 0.003632 | | 1 1 5 1 | 5 1 1 2 | 49 14 | (-) 790 | -0.010048 | | 1 1 5 1 | 7 1 1 2 | 51 14 | (-) 792 | 0.004861 | | 1 1 5 1 | 12 1 1 2 | 56 14 | (-) 797 | -0.010803 | | 1 1 5 1 | 13 1 1 2 | 57 14 | (+) 798 | -0.004171 | | 1 1 5 1 | 13 1 1 2 | 57 14 | (-) 798 | 0.010148 | | 5 2 1 2 | 14 2 2 1 | 28 28 | (-) 1567 | -0.007257 | | 5 2 1 2 | 11 3 1 1 | 11 29 | (-) 1607 | -0.003977 | | 5 2 1 2 | 11 3 2 1 | 25 29 | (-) 1621 | -0.003391 | | 6 2 2 2 | 3 1 1 1 | 31 27 | (-) 1513 | 0.005108 | | 7 2 3 2 | 8 1 1 1 | 44 27 | (+) 1526 | 0.006685 | | 7 2 3 2 | 8 1 1 1 | 44 27 | (-) 1526 | 0.012553 | | 7 2 3 2 | 5 2 1 1 | 41 28 | (+) 1580 | -0.009360 | | 7 2 3 2 | 5 2 1 1 | 41 28 | (-) 1580 | -0.015829 | | 7 2 3 2 | 2 3 1 1 | 38 29 | (+) 1634 | -0.004505 | | 7 2 3 2 | 2 3 1 1 | 38 29 | (-) 1634 | -0.005677 | | 5 3 1 3 | 7 2 1 1 | 7 35 | (-) 1945 | 0.005108 | | 5 3 1 3 | 6 2 2 1 | 20 35 | (+) 1958 | 0.006685 | | 5 3 1 3 | 6 2 2 1 | 20 35 | (-) 1958 | 0.012553 | | 5 3 1 3 | 4 3 1 1 | 4 36 | (-) 1999 | -0.007257 | | 5 3 1 3 | 3 3 2 1 | 17 36 | (+) 2012 | -0.009360 | | 5 3 1 3 | 3 3 2 1 | 17 36 | (-) 2012 | -0.015829 | | 5 3 1 3 | 1 4 1 1 | 1 37 | (-) 2053 | -0.003391 | | 5 3 1 3 | 14 4 1 1 | 14 37 | (+) 2066 | -0.004505 | | 5 3 1 3 | 14 4 1 1 | 14 37 | (-) 2066 | -0.005677 | | 7 3 3 3 | 8 3 1 1 | 44 36 | (-) 2039 | -0.003977 | | 5 5 1 5 | 9 3 1 1 | 9 43 | (-) 2403 | -0.011640 | | 5 5 1 5 | 11 3 1 1 | 11 43 | (-) 2405 | 0.004390 | | 5 5 1 5 | 2 3 2 1 | 16 43 | (-) 2410 | -0.011640 | | 5 5 1 5 | 4 3 2 1 | 18 43 | (-) 2412 | 0.004390 | | 5 5 1 5 | 9 3 2 1 | 23 43 | (-) 2417 | -0.012800 | | 5 5 1 5 | 10 3 2 1 | 24 43 | (-) 2418 | 0.015204 | | 5 5 1 5 | 13 3 2 1 | 27 43 | (-) 2421 | -0.009952 | | 5 5 1 5 | 14 3 2 1 | 28 43 | (-) 2422 | 0.004326 | | 5 5 1 5 | 6 4 2 1 | 20 44 | (-) 2471 | -0.004061 | | 5 5 1 5 | 11 7 1 1 | 11 47 | (-) 2633 | -0.006099 | | 7 5 3 5 | 8 5 1 1 | 44 45 | (+) 2552 | -0.004555 | | 7 5 3 5 | 8 5 1 1 | 44 45 | (-) 2552 | -0.009664 | | 7 5 3 5 | 5 6 1 1 | 41 46 | (+) 2606 | 0.006681 | | 7 5 3 5 | 5 6 1 1 | 41 46 | (-) 2606 | -0.006907 | | 7 5 3 5 | 6 6 1 1 | 42 46 | (-) 2607 | -0.004084 | | 7 5 3 5 | 2 7 1 1 | 38 47 | (-) 2660 | -0.004289 | | 1 5 5 5 | 9 2 1 1 | 53 42 | (-) 2390 | -0.011040 | | 1 5 5 5 | 12 2 1 1 | 56 42 | (-) 2393 | 0.003962 | | 1 5 5 5 | 13 2 1 1 | 57 42 | (-) 2394 | 0.007564 | | 1 5 5 5 | 6 3 1 1 | 50 43 | (+) 2444 | -0.008266 | | 1 5 5 5 | 6 3 1 1 | 50 43 | (-) 2444 | -0.008944 | | 6 2 1 1 | 5 2 2 1 | 13 2 | (-) 3131 | -0.004402 | | 6 2 1 1 | 8 2 2 2 | 16 9 | (-) 3414 | 0.003612 | | 2 2 5 1 | 6 1 1 2 | 39 8 | (-) 3397 | 0.008445 | | 2 2 5 1 | 4 2 1 2 | 37 9 | (-) 3435 | -0.008875 | | 6 1 1 2 | 8 2 2 1 | 16 16 | (+) 3694 | -0.010061 | | 5 1 2 2 | 2 2 1 1 | 18 16 | (+) 3696 | 0.004136 | | 2 1 5 2 | 6 2 1 1 | 39 16 | (-) 3717 | -0.005059 | | 2 1 5 2 | 7 2 1 1 | 40 16 | (-) 3718 | 0.005647 | | 6 6 1 5 | 2 3 1 1 | 2 33 | (-) 4360 | 0.005750 | | 6 6 1 5 | 5 3 1 1 | 5 33 | (-) 4363 | 0.011090 | | 6 6 1 5 | 6 3 1 1 | 6 33 | (-) 4364 | -0.008295 | | 5 6 2 5 | 6 2 1 1 | 22 32 | (-) 4340 | -0.008890 | | 5 6 2 5 | 7 2 1 1 | 23 32 | (-) 4341 | 0.003786 | | 5 6 2 5 | 13 2 1 1 | 29 32 | (+) 4347 | -0.009775 | | 5 6 2 5 | 14 2 1 1 | 30 32 | (+) 4348 | -0.003811 | | 5 6 2 5 | 11 3 1 1 | 27 33 | (-) 4385 | 0.004763 | | 5 6 2 5 | 9 4 1 1 | 25 34 | (+) 4423 | 0.004125 | | 8 6 3 5 | 1 2 1 1 | 31 32 | (+) 4349 | -0.004754 | | 8 6 3 5 | 1 2 1 1 | 31 32 | (-) 4349 | 0.005750 | | 7 3 1 1 | 8 2 2 1 | 16 2 | (-) 4654 | -0.004402 | | 7 3 1 1 | 2 2 1 2 | 2 9 | (-) 4920 | 0.008445 | | 7 3 1 1 | 8 2 2 2 | 16 9 | (-) 4934 | 0.003612 | | 3 3 5 1 | 7 2 1 2 | 40 9 | (-) 4958 | -0.008875 | | 7 1 1 3 | 2 2 2 1 | 10 19 | (+) 5328 | -0.010061 | | 7 1 1 3 | 4 2 2 1 | 12 19 | (+) 5330 | 0.004136 | | 5 1 3 3 | 14 2 1 1 | 33 19 | (-) 5351 | -0.005059 | | 3 1 5 3 | 1 2 1 1 | 34 19 | (-) 5352 | 0.005647 | | 7 7 1 5 | 5 3 1 1 | 5 33 | (-) 5883 | 0.011090 | | 7 7 1 5 | 6 3 1 1 | 6 33 | (-) 5884 | -0.008295 | | 5 7 3 5 | 3 2 1 1 | 22 32 | (-) 5860 | -0.008890 | | 5 7 3 5 | 4 2 1 1 | 23 32 | (-) 5861 | 0.003786 | | 5 7 3 5 | 10 2 1 1 | 29 32 | (-) 5867 | 0.005750 | | 5 7 3 5 | 13 2 1 1 | 32 32 | (+) 5870 | -0.009775 | | 5 7 3 5 | 14 2 1 1 | 33 32 | (+) 5871 | -0.003811 | | 5 7 3 5 | 11 3 1 1 | 30 33 | (-) 5908 | 0.004763 | | 5 7 3 5 | 9 4 1 1 | 28 34 | (+) 5946 | 0.004125 | | 3 7 5 5 | 1 2 1 1 | 34 32 | (+) 5872 | 0.004754 | | 3 7 5 5 | 1 2 1 1 | 34 32 | (-) 5872 | -0.005750 | | 7 8 2 5 | 7 1 1 1 | 13 21 | (+) 6631 | 0.004754 | | 6 8 3 5 | 6 1 1 1 | 20 21 | (+) 6638 | 0.004754 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9776 Printed all single excitations greater than 0.199288 Printed all double excitations greater than 0.003372 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.7042 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5269 % Double Excitation Contribution (+/-): 0.2862 % / 1.1869 % ||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 | | +=============================================================================+ | 1 5 | 1 1 | 45 | | -0.460207 | | 1 5 | 2 1 | 46 | | 0.548686 | | 5 1 | 1 2 | 15 | | 0.681836 | +-----------------------------------------------------------------------------+ | 6 1 2 1 | 1 1 1 2 | 29 14 | (-) 770 | -0.037725 | | 5 5 1 5 | 9 3 2 1 | 23 43 | (-) 2417 | 0.031086 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9900 Printed all single excitations greater than 0.198521 Printed all double excitations greater than 0.024275 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 20.8140 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3376 % Double Excitation Contribution (+/-): 0.3388 % / 1.3236 % ||T1||/||T2|| : 7.6912 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 5 | 2 1 | 46 | | 0.818601 | | 5 1 | 1 2 | 15 | | -0.522825 | +-----------------------------------------------------------------------------+ | 6 1 2 1 | 1 1 1 2 | 29 14 | (-) 770 | 0.025924 | | 1 1 5 1 | 12 1 1 2 | 56 14 | (-) 797 | 0.025805 | | 1 5 5 5 | 6 3 1 1 | 50 43 | (-) 2444 | -0.042600 | | 1 5 5 5 | 7 3 1 1 | 51 43 | (-) 2445 | -0.026157 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9733 Printed all single excitations greater than 0.198331 Printed all double excitations greater than 0.025787 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= 0.764899 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.594738 16.183653 2 0.687364 18.704120 3 0.764897 20.813915 Converged root to diff. 0.000001 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 5 3 -105.471079364362893 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.1837 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2894 % Double Excitation Contribution (+/-): 0.1453 % / 0.5653 % ||T1||/||T2|| : 11.8207 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 5 | 1 1 | 45 | | 0.857396 | | 5 1 | 1 2 | 15 | | 0.463610 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 14 1 1 1 | 14 1 | (-) 14 | 0.004911 | | 5 1 1 1 | 3 1 2 1 | 17 1 | (-) 17 | 0.003374 | | 5 1 1 1 | 2 1 2 2 | 16 14 | (+) 757 | 0.003510 | | 5 1 1 1 | 3 1 2 2 | 17 14 | (-) 758 | 0.003925 | | 5 1 1 1 | 5 1 2 2 | 19 14 | (-) 760 | 0.004346 | | 5 1 1 1 | 3 2 1 2 | 3 15 | (-) 801 | -0.007964 | | 5 1 1 1 | 12 2 2 2 | 26 15 | (-) 824 | -0.006981 | | 5 1 1 1 | 6 4 2 2 | 20 17 | (-) 932 | 0.004455 | | 5 1 1 1 | 3 5 2 2 | 17 18 | (-) 986 | 0.007068 | | 5 1 1 1 | 1 6 1 2 | 1 19 | (+) 1027 | -0.003487 | | 5 1 1 1 | 14 6 1 2 | 14 19 | (-) 1040 | -0.006183 | | 6 1 2 1 | 1 1 1 2 | 29 14 | (-) 770 | -0.009899 | | 6 1 2 1 | 2 1 1 2 | 30 14 | (-) 771 | -0.005817 | | 6 1 2 1 | 5 1 1 2 | 33 14 | (-) 774 | 0.008449 | | 7 1 3 1 | 6 1 1 2 | 42 14 | (-) 783 | -0.010048 | | 7 1 3 1 | 8 1 1 2 | 44 14 | (-) 785 | 0.004861 | | 7 1 3 1 | 8 5 1 2 | 44 18 | (-) 1013 | 0.003632 | | 1 1 5 1 | 5 1 1 2 | 49 14 | (-) 790 | -0.010048 | | 1 1 5 1 | 7 1 1 2 | 51 14 | (-) 792 | 0.004861 | | 1 1 5 1 | 12 1 1 2 | 56 14 | (-) 797 | -0.010803 | | 1 1 5 1 | 13 1 1 2 | 57 14 | (+) 798 | -0.004171 | | 1 1 5 1 | 13 1 1 2 | 57 14 | (-) 798 | 0.010148 | | 5 2 1 2 | 14 2 2 1 | 28 28 | (-) 1567 | -0.007257 | | 5 2 1 2 | 11 3 1 1 | 11 29 | (-) 1607 | -0.003977 | | 5 2 1 2 | 11 3 2 1 | 25 29 | (-) 1621 | -0.003391 | | 6 2 2 2 | 3 1 1 1 | 31 27 | (-) 1513 | 0.005108 | | 7 2 3 2 | 8 1 1 1 | 44 27 | (+) 1526 | 0.006685 | | 7 2 3 2 | 8 1 1 1 | 44 27 | (-) 1526 | 0.012553 | | 7 2 3 2 | 5 2 1 1 | 41 28 | (+) 1580 | -0.009360 | | 7 2 3 2 | 5 2 1 1 | 41 28 | (-) 1580 | -0.015829 | | 7 2 3 2 | 2 3 1 1 | 38 29 | (+) 1634 | -0.004505 | | 7 2 3 2 | 2 3 1 1 | 38 29 | (-) 1634 | -0.005677 | | 5 3 1 3 | 7 2 1 1 | 7 35 | (-) 1945 | 0.005108 | | 5 3 1 3 | 6 2 2 1 | 20 35 | (+) 1958 | 0.006685 | | 5 3 1 3 | 6 2 2 1 | 20 35 | (-) 1958 | 0.012553 | | 5 3 1 3 | 4 3 1 1 | 4 36 | (-) 1999 | -0.007257 | | 5 3 1 3 | 3 3 2 1 | 17 36 | (+) 2012 | -0.009360 | | 5 3 1 3 | 3 3 2 1 | 17 36 | (-) 2012 | -0.015829 | | 5 3 1 3 | 1 4 1 1 | 1 37 | (-) 2053 | -0.003391 | | 5 3 1 3 | 14 4 1 1 | 14 37 | (+) 2066 | -0.004505 | | 5 3 1 3 | 14 4 1 1 | 14 37 | (-) 2066 | -0.005677 | | 7 3 3 3 | 8 3 1 1 | 44 36 | (-) 2039 | -0.003977 | | 5 5 1 5 | 9 3 1 1 | 9 43 | (-) 2403 | -0.011640 | | 5 5 1 5 | 11 3 1 1 | 11 43 | (-) 2405 | 0.004390 | | 5 5 1 5 | 2 3 2 1 | 16 43 | (-) 2410 | -0.011640 | | 5 5 1 5 | 4 3 2 1 | 18 43 | (-) 2412 | 0.004390 | | 5 5 1 5 | 9 3 2 1 | 23 43 | (-) 2417 | -0.012800 | | 5 5 1 5 | 10 3 2 1 | 24 43 | (-) 2418 | 0.015204 | | 5 5 1 5 | 13 3 2 1 | 27 43 | (-) 2421 | -0.009952 | | 5 5 1 5 | 14 3 2 1 | 28 43 | (-) 2422 | 0.004326 | | 5 5 1 5 | 6 4 2 1 | 20 44 | (-) 2471 | -0.004061 | | 5 5 1 5 | 11 7 1 1 | 11 47 | (-) 2633 | -0.006099 | | 7 5 3 5 | 8 5 1 1 | 44 45 | (+) 2552 | -0.004555 | | 7 5 3 5 | 8 5 1 1 | 44 45 | (-) 2552 | -0.009664 | | 7 5 3 5 | 5 6 1 1 | 41 46 | (+) 2606 | 0.006681 | | 7 5 3 5 | 5 6 1 1 | 41 46 | (-) 2606 | -0.006907 | | 7 5 3 5 | 6 6 1 1 | 42 46 | (-) 2607 | -0.004084 | | 7 5 3 5 | 2 7 1 1 | 38 47 | (-) 2660 | -0.004289 | | 1 5 5 5 | 9 2 1 1 | 53 42 | (-) 2390 | -0.011040 | | 1 5 5 5 | 12 2 1 1 | 56 42 | (-) 2393 | 0.003962 | | 1 5 5 5 | 13 2 1 1 | 57 42 | (-) 2394 | 0.007564 | | 1 5 5 5 | 6 3 1 1 | 50 43 | (+) 2444 | -0.008266 | | 1 5 5 5 | 6 3 1 1 | 50 43 | (-) 2444 | -0.008944 | | 6 2 1 1 | 5 2 2 1 | 13 2 | (-) 3131 | -0.004402 | | 6 2 1 1 | 8 2 2 2 | 16 9 | (-) 3414 | 0.003612 | | 2 2 5 1 | 6 1 1 2 | 39 8 | (-) 3397 | 0.008445 | | 2 2 5 1 | 4 2 1 2 | 37 9 | (-) 3435 | -0.008875 | | 6 1 1 2 | 8 2 2 1 | 16 16 | (+) 3694 | -0.010061 | | 5 1 2 2 | 2 2 1 1 | 18 16 | (+) 3696 | 0.004136 | | 2 1 5 2 | 6 2 1 1 | 39 16 | (-) 3717 | -0.005059 | | 2 1 5 2 | 7 2 1 1 | 40 16 | (-) 3718 | 0.005647 | | 6 6 1 5 | 2 3 1 1 | 2 33 | (-) 4360 | 0.005750 | | 6 6 1 5 | 5 3 1 1 | 5 33 | (-) 4363 | 0.011090 | | 6 6 1 5 | 6 3 1 1 | 6 33 | (-) 4364 | -0.008295 | | 5 6 2 5 | 6 2 1 1 | 22 32 | (-) 4340 | -0.008890 | | 5 6 2 5 | 7 2 1 1 | 23 32 | (-) 4341 | 0.003786 | | 5 6 2 5 | 13 2 1 1 | 29 32 | (+) 4347 | -0.009775 | | 5 6 2 5 | 14 2 1 1 | 30 32 | (+) 4348 | -0.003811 | | 5 6 2 5 | 11 3 1 1 | 27 33 | (-) 4385 | 0.004763 | | 5 6 2 5 | 9 4 1 1 | 25 34 | (+) 4423 | 0.004125 | | 8 6 3 5 | 1 2 1 1 | 31 32 | (+) 4349 | -0.004754 | | 8 6 3 5 | 1 2 1 1 | 31 32 | (-) 4349 | 0.005750 | | 7 3 1 1 | 8 2 2 1 | 16 2 | (-) 4654 | -0.004402 | | 7 3 1 1 | 2 2 1 2 | 2 9 | (-) 4920 | 0.008445 | | 7 3 1 1 | 8 2 2 2 | 16 9 | (-) 4934 | 0.003612 | | 3 3 5 1 | 7 2 1 2 | 40 9 | (-) 4958 | -0.008875 | | 7 1 1 3 | 2 2 2 1 | 10 19 | (+) 5328 | -0.010061 | | 7 1 1 3 | 4 2 2 1 | 12 19 | (+) 5330 | 0.004136 | | 5 1 3 3 | 14 2 1 1 | 33 19 | (-) 5351 | -0.005059 | | 3 1 5 3 | 1 2 1 1 | 34 19 | (-) 5352 | 0.005647 | | 7 7 1 5 | 5 3 1 1 | 5 33 | (-) 5883 | 0.011090 | | 7 7 1 5 | 6 3 1 1 | 6 33 | (-) 5884 | -0.008295 | | 5 7 3 5 | 3 2 1 1 | 22 32 | (-) 5860 | -0.008890 | | 5 7 3 5 | 4 2 1 1 | 23 32 | (-) 5861 | 0.003786 | | 5 7 3 5 | 10 2 1 1 | 29 32 | (-) 5867 | 0.005750 | | 5 7 3 5 | 13 2 1 1 | 32 32 | (+) 5870 | -0.009775 | | 5 7 3 5 | 14 2 1 1 | 33 32 | (+) 5871 | -0.003811 | | 5 7 3 5 | 11 3 1 1 | 30 33 | (-) 5908 | 0.004763 | | 5 7 3 5 | 9 4 1 1 | 28 34 | (+) 5946 | 0.004125 | | 3 7 5 5 | 1 2 1 1 | 34 32 | (+) 5872 | 0.004754 | | 3 7 5 5 | 1 2 1 1 | 34 32 | (-) 5872 | -0.005750 | | 7 8 2 5 | 7 1 1 1 | 13 21 | (+) 6631 | 0.004754 | | 6 8 3 5 | 6 1 1 1 | 20 21 | (+) 6638 | 0.004754 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9776 Printed all single excitations greater than 0.199288 Printed all double excitations greater than 0.003372 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.7041 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5269 % Double Excitation Contribution (+/-): 0.2862 % / 1.1869 % ||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 | | +=============================================================================+ | 1 5 | 1 1 | 45 | | -0.460209 | | 1 5 | 2 1 | 46 | | 0.548681 | | 5 1 | 1 2 | 15 | | 0.681838 | +-----------------------------------------------------------------------------+ | 6 1 2 1 | 1 1 1 2 | 29 14 | (-) 770 | -0.037725 | | 5 5 1 5 | 9 3 2 1 | 23 43 | (-) 2417 | 0.031086 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9900 Printed all single excitations greater than 0.198521 Printed all double excitations greater than 0.024275 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 20.8139 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3376 % Double Excitation Contribution (+/-): 0.3388 % / 1.3236 % ||T1||/||T2|| : 7.6912 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 5 | 2 1 | 46 | | 0.818604 | | 5 1 | 1 2 | 15 | | -0.522821 | +-----------------------------------------------------------------------------+ | 6 1 2 1 | 1 1 1 2 | 29 14 | (-) 770 | 0.025923 | | 1 1 5 1 | 12 1 1 2 | 56 14 | (-) 797 | 0.025805 | | 1 5 5 5 | 6 3 1 1 | 50 43 | (-) 2444 | -0.042600 | | 1 5 5 5 | 7 3 1 1 | 51 43 | (-) 2445 | -0.026157 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9733 Printed all single excitations greater than 0.198331 Printed all double excitations greater than 0.025787 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= 0.687364 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.594711 16.182906 2 0.687339 18.703455 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 -105.548637325339072 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.1829 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2916 % Double Excitation Contribution (+/-): 0.1447 % / 0.5637 % ||T1||/||T2|| : 11.8390 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 5 | 1 1 | 45 | | 0.857338 | | 5 1 | 1 2 | 15 | | 0.463735 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 14 1 1 1 | 14 1 | (-) 14 | 0.004894 | | 5 1 1 1 | 3 1 2 1 | 17 1 | (-) 17 | 0.003371 | | 5 1 1 1 | 2 1 2 2 | 16 14 | (+) 757 | 0.003501 | | 5 1 1 1 | 3 1 2 2 | 17 14 | (-) 758 | 0.003916 | | 5 1 1 1 | 5 1 2 2 | 19 14 | (-) 760 | 0.004343 | | 5 1 1 1 | 6 1 2 2 | 20 14 | (+) 761 | -0.003368 | | 5 1 1 1 | 3 2 1 2 | 3 15 | (-) 801 | -0.007961 | | 5 1 1 1 | 12 2 2 2 | 26 15 | (-) 824 | -0.006965 | | 5 1 1 1 | 6 4 2 2 | 20 17 | (-) 932 | 0.004447 | | 5 1 1 1 | 3 5 2 2 | 17 18 | (-) 986 | 0.007062 | | 5 1 1 1 | 1 6 1 2 | 1 19 | (+) 1027 | -0.003486 | | 5 1 1 1 | 14 6 1 2 | 14 19 | (-) 1040 | -0.006179 | | 6 1 2 1 | 1 1 1 2 | 29 14 | (-) 770 | -0.009864 | | 6 1 2 1 | 2 1 1 2 | 30 14 | (-) 771 | -0.005794 | | 6 1 2 1 | 5 1 1 2 | 33 14 | (-) 774 | 0.008449 | | 7 1 3 1 | 6 1 1 2 | 42 14 | (-) 783 | -0.010020 | | 7 1 3 1 | 8 1 1 2 | 44 14 | (-) 785 | 0.004859 | | 7 1 3 1 | 8 5 1 2 | 44 18 | (-) 1013 | 0.003631 | | 1 1 5 1 | 5 1 1 2 | 49 14 | (-) 790 | -0.010020 | | 1 1 5 1 | 7 1 1 2 | 51 14 | (-) 792 | 0.004859 | | 1 1 5 1 | 12 1 1 2 | 56 14 | (-) 797 | -0.010769 | | 1 1 5 1 | 13 1 1 2 | 57 14 | (+) 798 | -0.004158 | | 1 1 5 1 | 13 1 1 2 | 57 14 | (-) 798 | 0.010132 | | 5 2 1 2 | 14 2 2 1 | 28 28 | (-) 1567 | -0.007253 | | 5 2 1 2 | 11 3 1 1 | 11 29 | (-) 1607 | -0.003980 | | 5 2 1 2 | 11 3 2 1 | 25 29 | (-) 1621 | -0.003391 | | 6 2 2 2 | 3 1 1 1 | 31 27 | (-) 1513 | 0.005104 | | 7 2 3 2 | 8 1 1 1 | 44 27 | (+) 1526 | 0.006669 | | 7 2 3 2 | 8 1 1 1 | 44 27 | (-) 1526 | 0.012525 | | 7 2 3 2 | 5 2 1 1 | 41 28 | (+) 1580 | -0.009347 | | 7 2 3 2 | 5 2 1 1 | 41 28 | (-) 1580 | -0.015810 | | 7 2 3 2 | 2 3 1 1 | 38 29 | (+) 1634 | -0.004503 | | 7 2 3 2 | 2 3 1 1 | 38 29 | (-) 1634 | -0.005676 | | 5 3 1 3 | 7 2 1 1 | 7 35 | (-) 1945 | 0.005104 | | 5 3 1 3 | 6 2 2 1 | 20 35 | (+) 1958 | 0.006669 | | 5 3 1 3 | 6 2 2 1 | 20 35 | (-) 1958 | 0.012525 | | 5 3 1 3 | 4 3 1 1 | 4 36 | (-) 1999 | -0.007253 | | 5 3 1 3 | 3 3 2 1 | 17 36 | (+) 2012 | -0.009347 | | 5 3 1 3 | 3 3 2 1 | 17 36 | (-) 2012 | -0.015810 | | 5 3 1 3 | 1 4 1 1 | 1 37 | (-) 2053 | -0.003391 | | 5 3 1 3 | 14 4 1 1 | 14 37 | (+) 2066 | -0.004503 | | 5 3 1 3 | 14 4 1 1 | 14 37 | (-) 2066 | -0.005676 | | 7 3 3 3 | 8 3 1 1 | 44 36 | (-) 2039 | -0.003980 | | 5 5 1 5 | 9 3 1 1 | 9 43 | (-) 2403 | -0.011614 | | 5 5 1 5 | 11 3 1 1 | 11 43 | (-) 2405 | 0.004388 | | 5 5 1 5 | 2 3 2 1 | 16 43 | (-) 2410 | -0.011614 | | 5 5 1 5 | 4 3 2 1 | 18 43 | (-) 2412 | 0.004388 | | 5 5 1 5 | 9 3 2 1 | 23 43 | (-) 2417 | -0.012751 | | 5 5 1 5 | 10 3 2 1 | 24 43 | (-) 2418 | 0.015178 | | 5 5 1 5 | 13 3 2 1 | 27 43 | (-) 2421 | -0.009947 | | 5 5 1 5 | 14 3 2 1 | 28 43 | (-) 2422 | 0.004326 | | 5 5 1 5 | 6 4 2 1 | 20 44 | (-) 2471 | -0.004057 | | 5 5 1 5 | 11 7 1 1 | 11 47 | (-) 2633 | -0.006097 | | 7 5 3 5 | 8 5 1 1 | 44 45 | (+) 2552 | -0.004548 | | 7 5 3 5 | 8 5 1 1 | 44 45 | (-) 2552 | -0.009653 | | 7 5 3 5 | 5 6 1 1 | 41 46 | (+) 2606 | 0.006673 | | 7 5 3 5 | 5 6 1 1 | 41 46 | (-) 2606 | -0.006902 | | 7 5 3 5 | 6 6 1 1 | 42 46 | (-) 2607 | -0.004081 | | 7 5 3 5 | 2 7 1 1 | 38 47 | (-) 2660 | -0.004288 | | 1 5 5 5 | 9 2 1 1 | 53 42 | (-) 2390 | -0.011005 | | 1 5 5 5 | 12 2 1 1 | 56 42 | (-) 2393 | 0.003960 | | 1 5 5 5 | 13 2 1 1 | 57 42 | (-) 2394 | 0.007563 | | 1 5 5 5 | 6 3 1 1 | 50 43 | (+) 2444 | -0.008236 | | 1 5 5 5 | 6 3 1 1 | 50 43 | (-) 2444 | -0.008924 | | 6 2 1 1 | 5 2 2 1 | 13 2 | (-) 3131 | -0.004400 | | 6 2 1 1 | 8 2 2 2 | 16 9 | (-) 3414 | 0.003607 | | 2 2 5 1 | 6 1 1 2 | 39 8 | (-) 3397 | 0.008430 | | 2 2 5 1 | 4 2 1 2 | 37 9 | (-) 3435 | -0.008866 | | 6 1 1 2 | 8 2 2 1 | 16 16 | (+) 3694 | -0.010032 | | 5 1 2 2 | 2 2 1 1 | 18 16 | (+) 3696 | 0.004135 | | 2 1 5 2 | 6 2 1 1 | 39 16 | (-) 3717 | -0.005052 | | 2 1 5 2 | 7 2 1 1 | 40 16 | (-) 3718 | 0.005643 | | 6 6 1 5 | 2 3 1 1 | 2 33 | (-) 4360 | 0.005742 | | 6 6 1 5 | 5 3 1 1 | 5 33 | (-) 4363 | 0.011068 | | 6 6 1 5 | 6 3 1 1 | 6 33 | (-) 4364 | -0.008288 | | 5 6 2 5 | 6 2 1 1 | 22 32 | (-) 4340 | -0.008866 | | 5 6 2 5 | 7 2 1 1 | 23 32 | (-) 4341 | 0.003784 | | 5 6 2 5 | 13 2 1 1 | 29 32 | (+) 4347 | -0.009751 | | 5 6 2 5 | 14 2 1 1 | 30 32 | (+) 4348 | -0.003807 | | 5 6 2 5 | 11 3 1 1 | 27 33 | (-) 4385 | 0.004760 | | 5 6 2 5 | 9 4 1 1 | 25 34 | (+) 4423 | 0.004121 | | 8 6 3 5 | 1 2 1 1 | 31 32 | (+) 4349 | -0.004747 | | 8 6 3 5 | 1 2 1 1 | 31 32 | (-) 4349 | 0.005742 | | 7 3 1 1 | 8 2 2 1 | 16 2 | (-) 4654 | -0.004400 | | 7 3 1 1 | 2 2 1 2 | 2 9 | (-) 4920 | 0.008430 | | 7 3 1 1 | 8 2 2 2 | 16 9 | (-) 4934 | 0.003607 | | 3 3 5 1 | 7 2 1 2 | 40 9 | (-) 4958 | -0.008866 | | 7 1 1 3 | 2 2 2 1 | 10 19 | (+) 5328 | -0.010032 | | 7 1 1 3 | 4 2 2 1 | 12 19 | (+) 5330 | 0.004135 | | 5 1 3 3 | 14 2 1 1 | 33 19 | (-) 5351 | -0.005052 | | 3 1 5 3 | 1 2 1 1 | 34 19 | (-) 5352 | 0.005643 | | 7 7 1 5 | 5 3 1 1 | 5 33 | (-) 5883 | 0.011068 | | 7 7 1 5 | 6 3 1 1 | 6 33 | (-) 5884 | -0.008288 | | 5 7 3 5 | 3 2 1 1 | 22 32 | (-) 5860 | -0.008866 | | 5 7 3 5 | 4 2 1 1 | 23 32 | (-) 5861 | 0.003784 | | 5 7 3 5 | 10 2 1 1 | 29 32 | (-) 5867 | 0.005742 | | 5 7 3 5 | 13 2 1 1 | 32 32 | (+) 5870 | -0.009751 | | 5 7 3 5 | 14 2 1 1 | 33 32 | (+) 5871 | -0.003807 | | 5 7 3 5 | 11 3 1 1 | 30 33 | (-) 5908 | 0.004760 | | 5 7 3 5 | 9 4 1 1 | 28 34 | (+) 5946 | 0.004121 | | 3 7 5 5 | 1 2 1 1 | 34 32 | (+) 5872 | 0.004747 | | 3 7 5 5 | 1 2 1 1 | 34 32 | (-) 5872 | -0.005742 | | 7 8 2 5 | 7 1 1 1 | 13 21 | (+) 6631 | 0.004747 | | 6 8 3 5 | 6 1 1 1 | 20 21 | (+) 6638 | 0.004747 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9776 Printed all single excitations greater than 0.199290 Printed all double excitations greater than 0.003367 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.7035 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5340 % Double Excitation Contribution (+/-): 0.2847 % / 1.1813 % ||T1||/||T2|| : 8.1983 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 5 | 1 1 | 45 | | -0.460353 | | 1 5 | 2 1 | 46 | | 0.548657 | | 5 1 | 1 2 | 15 | | 0.681815 | +-----------------------------------------------------------------------------+ | 6 1 2 1 | 1 1 1 2 | 29 14 | (-) 770 | -0.037564 | | 5 5 1 5 | 9 3 2 1 | 23 43 | (-) 2417 | 0.030993 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9900 Printed all single excitations greater than 0.198529 Printed all double excitations greater than 0.024216 Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.594711 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.594683 16.182145 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 -105.641293766769678 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.1821 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2947 % Double Excitation Contribution (+/-): 0.1441 % / 0.5612 % ||T1||/||T2|| : 11.8649 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 5 | 1 1 | 45 | | 0.857330 | | 5 1 | 1 2 | 15 | | 0.463784 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 14 1 1 1 | 14 1 | (-) 14 | 0.004884 | | 5 1 1 1 | 3 1 2 1 | 17 1 | (-) 17 | 0.003368 | | 5 1 1 1 | 2 1 2 2 | 16 14 | (+) 757 | 0.003488 | | 5 1 1 1 | 3 1 2 2 | 17 14 | (-) 758 | 0.003906 | | 5 1 1 1 | 5 1 2 2 | 19 14 | (-) 760 | 0.004340 | | 5 1 1 1 | 6 1 2 2 | 20 14 | (+) 761 | -0.003369 | | 5 1 1 1 | 3 2 1 2 | 3 15 | (-) 801 | -0.007959 | | 5 1 1 1 | 12 2 2 2 | 26 15 | (-) 824 | -0.006953 | | 5 1 1 1 | 7 4 1 2 | 7 17 | (+) 919 | 0.003360 | | 5 1 1 1 | 6 4 2 2 | 20 17 | (-) 932 | 0.004436 | | 5 1 1 1 | 3 5 2 2 | 17 18 | (-) 986 | 0.007060 | | 5 1 1 1 | 1 6 1 2 | 1 19 | (+) 1027 | -0.003487 | | 5 1 1 1 | 14 6 1 2 | 14 19 | (-) 1040 | -0.006179 | | 6 1 2 1 | 1 1 1 2 | 29 14 | (-) 770 | -0.009792 | | 6 1 2 1 | 2 1 1 2 | 30 14 | (-) 771 | -0.005760 | | 6 1 2 1 | 5 1 1 2 | 33 14 | (-) 774 | 0.008447 | | 7 1 3 1 | 6 1 1 2 | 42 14 | (-) 783 | -0.009982 | | 7 1 3 1 | 8 1 1 2 | 44 14 | (-) 785 | 0.004858 | | 7 1 3 1 | 8 5 1 2 | 44 18 | (-) 1013 | 0.003630 | | 1 1 5 1 | 5 1 1 2 | 49 14 | (-) 790 | -0.009982 | | 1 1 5 1 | 7 1 1 2 | 51 14 | (-) 792 | 0.004858 | | 1 1 5 1 | 12 1 1 2 | 56 14 | (-) 797 | -0.010705 | | 1 1 5 1 | 13 1 1 2 | 57 14 | (+) 798 | -0.004142 | | 1 1 5 1 | 13 1 1 2 | 57 14 | (-) 798 | 0.010107 | | 5 2 1 2 | 14 2 2 1 | 28 28 | (-) 1567 | -0.007248 | | 5 2 1 2 | 11 3 1 1 | 11 29 | (-) 1607 | -0.003978 | | 5 2 1 2 | 11 3 2 1 | 25 29 | (-) 1621 | -0.003390 | | 6 2 2 2 | 3 1 1 1 | 31 27 | (-) 1513 | 0.005099 | | 7 2 3 2 | 8 1 1 1 | 44 27 | (+) 1526 | 0.006647 | | 7 2 3 2 | 8 1 1 1 | 44 27 | (-) 1526 | 0.012486 | | 7 2 3 2 | 5 2 1 1 | 41 28 | (+) 1580 | -0.009334 | | 7 2 3 2 | 5 2 1 1 | 41 28 | (-) 1580 | -0.015787 | | 7 2 3 2 | 2 3 1 1 | 38 29 | (+) 1634 | -0.004502 | | 7 2 3 2 | 2 3 1 1 | 38 29 | (-) 1634 | -0.005674 | | 5 3 1 3 | 7 2 1 1 | 7 35 | (-) 1945 | 0.005099 | | 5 3 1 3 | 6 2 2 1 | 20 35 | (+) 1958 | 0.006647 | | 5 3 1 3 | 6 2 2 1 | 20 35 | (-) 1958 | 0.012486 | | 5 3 1 3 | 4 3 1 1 | 4 36 | (-) 1999 | -0.007248 | | 5 3 1 3 | 3 3 2 1 | 17 36 | (+) 2012 | -0.009334 | | 5 3 1 3 | 3 3 2 1 | 17 36 | (-) 2012 | -0.015787 | | 5 3 1 3 | 1 4 1 1 | 1 37 | (-) 2053 | -0.003390 | | 5 3 1 3 | 14 4 1 1 | 14 37 | (+) 2066 | -0.004502 | | 5 3 1 3 | 14 4 1 1 | 14 37 | (-) 2066 | -0.005674 | | 7 3 3 3 | 8 3 1 1 | 44 36 | (-) 2039 | -0.003978 | | 5 5 1 5 | 9 3 1 1 | 9 43 | (-) 2403 | -0.011581 | | 5 5 1 5 | 11 3 1 1 | 11 43 | (-) 2405 | 0.004389 | | 5 5 1 5 | 2 3 2 1 | 16 43 | (-) 2410 | -0.011581 | | 5 5 1 5 | 4 3 2 1 | 18 43 | (-) 2412 | 0.004389 | | 5 5 1 5 | 9 3 2 1 | 23 43 | (-) 2417 | -0.012668 | | 5 5 1 5 | 10 3 2 1 | 24 43 | (-) 2418 | 0.015145 | | 5 5 1 5 | 13 3 2 1 | 27 43 | (-) 2421 | -0.009942 | | 5 5 1 5 | 14 3 2 1 | 28 43 | (-) 2422 | 0.004325 | | 5 5 1 5 | 6 4 2 1 | 20 44 | (-) 2471 | -0.004039 | | 5 5 1 5 | 11 7 1 1 | 11 47 | (-) 2633 | -0.006100 | | 7 5 3 5 | 8 5 1 1 | 44 45 | (+) 2552 | -0.004543 | | 7 5 3 5 | 8 5 1 1 | 44 45 | (-) 2552 | -0.009645 | | 7 5 3 5 | 5 6 1 1 | 41 46 | (+) 2606 | 0.006671 | | 7 5 3 5 | 5 6 1 1 | 41 46 | (-) 2606 | -0.006903 | | 7 5 3 5 | 6 6 1 1 | 42 46 | (-) 2607 | -0.004078 | | 7 5 3 5 | 2 7 1 1 | 38 47 | (-) 2660 | -0.004287 | | 1 5 5 5 | 9 2 1 1 | 53 42 | (-) 2390 | -0.010940 | | 1 5 5 5 | 12 2 1 1 | 56 42 | (-) 2393 | 0.003951 | | 1 5 5 5 | 13 2 1 1 | 57 42 | (-) 2394 | 0.007564 | | 1 5 5 5 | 6 3 1 1 | 50 43 | (+) 2444 | -0.008184 | | 1 5 5 5 | 6 3 1 1 | 50 43 | (-) 2444 | -0.008884 | | 6 2 1 1 | 5 2 2 1 | 13 2 | (-) 3131 | -0.004397 | | 6 2 1 1 | 8 2 2 2 | 16 9 | (-) 3414 | 0.003601 | | 2 2 5 1 | 6 1 1 2 | 39 8 | (-) 3397 | 0.008405 | | 2 2 5 1 | 4 2 1 2 | 37 9 | (-) 3435 | -0.008849 | | 6 1 1 2 | 8 2 2 1 | 16 16 | (+) 3694 | -0.009991 | | 5 1 2 2 | 2 2 1 1 | 18 16 | (+) 3696 | 0.004135 | | 2 1 5 2 | 6 2 1 1 | 39 16 | (-) 3717 | -0.005039 | | 2 1 5 2 | 7 2 1 1 | 40 16 | (-) 3718 | 0.005636 | | 6 6 1 5 | 2 3 1 1 | 2 33 | (-) 4360 | 0.005735 | | 6 6 1 5 | 5 3 1 1 | 5 33 | (-) 4363 | 0.011026 | | 6 6 1 5 | 6 3 1 1 | 6 33 | (-) 4364 | -0.008274 | | 5 6 2 5 | 6 2 1 1 | 22 32 | (-) 4340 | -0.008825 | | 5 6 2 5 | 7 2 1 1 | 23 32 | (-) 4341 | 0.003778 | | 5 6 2 5 | 13 2 1 1 | 29 32 | (+) 4347 | -0.009716 | | 5 6 2 5 | 14 2 1 1 | 30 32 | (+) 4348 | -0.003797 | | 5 6 2 5 | 11 3 1 1 | 27 33 | (-) 4385 | 0.004753 | | 5 6 2 5 | 9 4 1 1 | 25 34 | (+) 4423 | 0.004123 | | 8 6 3 5 | 1 2 1 1 | 31 32 | (+) 4349 | -0.004740 | | 8 6 3 5 | 1 2 1 1 | 31 32 | (-) 4349 | 0.005735 | | 7 3 1 1 | 8 2 2 1 | 16 2 | (-) 4654 | -0.004397 | | 7 3 1 1 | 2 2 1 2 | 2 9 | (-) 4920 | 0.008405 | | 7 3 1 1 | 8 2 2 2 | 16 9 | (-) 4934 | 0.003601 | | 3 3 5 1 | 7 2 1 2 | 40 9 | (-) 4958 | -0.008849 | | 7 1 1 3 | 2 2 2 1 | 10 19 | (+) 5328 | -0.009991 | | 7 1 1 3 | 4 2 2 1 | 12 19 | (+) 5330 | 0.004135 | | 5 1 3 3 | 14 2 1 1 | 33 19 | (-) 5351 | -0.005039 | | 3 1 5 3 | 1 2 1 1 | 34 19 | (-) 5352 | 0.005636 | | 7 7 1 5 | 5 3 1 1 | 5 33 | (-) 5883 | 0.011026 | | 7 7 1 5 | 6 3 1 1 | 6 33 | (-) 5884 | -0.008274 | | 5 7 3 5 | 3 2 1 1 | 22 32 | (-) 5860 | -0.008825 | | 5 7 3 5 | 4 2 1 1 | 23 32 | (-) 5861 | 0.003778 | | 5 7 3 5 | 10 2 1 1 | 29 32 | (-) 5867 | 0.005735 | | 5 7 3 5 | 13 2 1 1 | 32 32 | (+) 5870 | -0.009716 | | 5 7 3 5 | 14 2 1 1 | 33 32 | (+) 5871 | -0.003797 | | 5 7 3 5 | 11 3 1 1 | 30 33 | (-) 5908 | 0.004753 | | 5 7 3 5 | 9 4 1 1 | 28 34 | (+) 5946 | 0.004123 | | 3 7 5 5 | 1 2 1 1 | 34 32 | (+) 5872 | 0.004740 | | 3 7 5 5 | 1 2 1 1 | 34 32 | (-) 5872 | -0.005735 | | 7 8 2 5 | 7 1 1 1 | 13 21 | (+) 6631 | 0.004740 | | 6 8 3 5 | 6 1 1 1 | 20 21 | (+) 6638 | 0.004740 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9776 Printed all single excitations greater than 0.199293 Printed all double excitations greater than 0.003359 ******************************************************************************* -------------------------- Symmetry class Nr.: 6 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 6236 Converging for 3 roots. Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 32 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 33 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 6 MULTIPLICITY 1 CC3 excitation energies with Omega= 1.099567 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.6210622569 16.8999636904 2 0.6582246892 17.9112049147 3 1.0959454466 29.8221926218 Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -105.614914431764689 @@ 6 2 -105.577751999435563 @@ 6 3 -105.140031242004341 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.9000 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.0907 % Double Excitation Contribution : 4.9093 % ||T1||/||T2|| : 4.4011 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 5 | 1 1 | 34 | | 0.789476 | | 6 1 | 1 2 | 9 | | -0.564287 | +-----------------------------------------------------------------------------+ | 5 4 1 3 | 13 3 2 1 | 27 30 | 1680 | 0.059495 | | 1 4 5 3 | 6 3 1 1 | 50 30 | 1703 | -0.070838 | | 6 1 1 1 | 6 12 1 1 | 6 12 | 2612 | -0.047116 | | 5 5 2 5 | 7 6 1 1 | 23 46 | 3989 | 0.048448 | | 2 5 5 5 | 3 5 1 1 | 36 45 | 3962 | 0.067929 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9795 Printed all single excitations greater than 0.195029 Printed all double excitations greater than 0.044314 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.9112 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.2845 % Double Excitation Contribution : 4.7155 % ||T1||/||T2|| : 4.4952 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 5 | 1 1 | 34 | | 0.573486 | | 6 1 | 1 2 | 9 | | 0.767597 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 12 6 1 1 | 12 20 | 1095 | 0.052127 | | 1 1 5 2 | 6 6 1 1 | 50 20 | 1133 | -0.044799 | | 6 1 1 1 | 6 12 1 1 | 6 12 | 2612 | 0.074721 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9635 Printed all single excitations greater than 0.195228 Printed all double excitations greater than 0.043430 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 29.8222 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.9185 % Double Excitation Contribution : 7.0815 % ||T1||/||T2|| : 3.6223 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 2 | 1 1 | 17 | | 0.789136 | | 6 1 | 2 2 | 10 | | 0.525814 | +-----------------------------------------------------------------------------+ | 1 2 5 1 | 6 3 1 2 | 50 10 | 563 | 0.068301 | | 6 1 1 1 | 6 12 1 1 | 6 12 | 2612 | 0.088776 | | 5 1 2 1 | 9 10 1 2 | 25 23 | 3071 | 0.083309 | | 8 1 3 1 | 3 12 1 1 | 33 12 | 2639 | 0.081489 | | 2 1 5 1 | 5 9 1 2 | 38 22 | 3044 | 0.065182 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9642 Printed all single excitations greater than 0.192789 Printed all double excitations greater than 0.053222 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= 1.095945 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.621060 16.899901 2 0.658222 17.911132 3 1.095945 29.822193 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 -105.140031210943107 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.8999 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.0907 % Double Excitation Contribution : 4.9093 % ||T1||/||T2|| : 4.4011 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 5 | 1 1 | 34 | | 0.789468 | | 6 1 | 1 2 | 9 | | -0.564297 | +-----------------------------------------------------------------------------+ | 5 4 1 3 | 13 3 2 1 | 27 30 | 1680 | 0.059494 | | 1 4 5 3 | 6 3 1 1 | 50 30 | 1703 | -0.070838 | | 6 1 1 1 | 6 12 1 1 | 6 12 | 2612 | -0.047117 | | 5 5 2 5 | 7 6 1 1 | 23 46 | 3989 | 0.048448 | | 2 5 5 5 | 3 5 1 1 | 36 45 | 3962 | 0.067929 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9795 Printed all single excitations greater than 0.195029 Printed all double excitations greater than 0.044314 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.9111 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.2845 % Double Excitation Contribution : 4.7155 % ||T1||/||T2|| : 4.4952 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 5 | 1 1 | 34 | | 0.573502 | | 6 1 | 1 2 | 9 | | 0.767585 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 12 6 1 1 | 12 20 | 1095 | 0.052127 | | 1 1 5 2 | 6 6 1 1 | 50 20 | 1133 | -0.044799 | | 6 1 1 1 | 6 12 1 1 | 6 12 | 2612 | 0.074720 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9635 Printed all single excitations greater than 0.195228 Printed all double excitations greater than 0.043430 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 29.8222 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.9185 % Double Excitation Contribution : 7.0815 % ||T1||/||T2|| : 3.6223 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 2 | 1 1 | 17 | | 0.789136 | | 6 1 | 2 2 | 10 | | 0.525815 | +-----------------------------------------------------------------------------+ | 1 2 5 1 | 6 3 1 2 | 50 10 | 563 | 0.068301 | | 6 1 1 1 | 6 12 1 1 | 6 12 | 2612 | 0.088775 | | 5 1 2 1 | 9 10 1 2 | 25 23 | 3071 | 0.083309 | | 8 1 3 1 | 3 12 1 1 | 33 12 | 2639 | 0.081489 | | 2 1 5 1 | 5 9 1 2 | 38 22 | 3044 | 0.065182 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9642 Printed all single excitations greater than 0.192789 Printed all double excitations greater than 0.053222 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= 0.658222 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.620964 16.897279 2 0.658181 17.910008 Converged root to diff. 0.000041 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 6 2 -105.577795972026223 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.8973 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.2029 % Double Excitation Contribution : 4.7971 % ||T1||/||T2|| : 4.4549 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 5 | 1 1 | 34 | | 0.789859 | | 6 1 | 1 2 | 9 | | -0.564737 | +-----------------------------------------------------------------------------+ | 5 4 1 3 | 13 3 2 1 | 27 30 | 1680 | 0.058568 | | 1 4 5 3 | 6 3 1 1 | 50 30 | 1703 | -0.069900 | | 6 1 1 1 | 6 12 1 1 | 6 12 | 2612 | -0.045986 | | 5 5 2 5 | 7 6 1 1 | 23 46 | 3989 | 0.047720 | | 2 5 5 5 | 3 5 1 1 | 36 45 | 3962 | 0.066633 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9798 Printed all single excitations greater than 0.195144 Printed all double excitations greater than 0.043805 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.9100 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.4197 % Double Excitation Contribution : 4.5803 % ||T1||/||T2|| : 4.5643 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 5 | 1 1 | 34 | | 0.574180 | | 6 1 | 1 2 | 9 | | 0.767936 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 12 6 1 1 | 12 20 | 1095 | 0.051284 | | 1 1 5 2 | 6 6 1 1 | 50 20 | 1133 | -0.044444 | | 6 1 1 1 | 6 12 1 1 | 6 12 | 2612 | 0.072655 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9640 Printed all single excitations greater than 0.195366 Printed all double excitations greater than 0.042803 Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.620964 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.620960 16.897172 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 -105.615017022574605 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.8972 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.2102 % Double Excitation Contribution : 4.7898 % ||T1||/||T2|| : 4.4584 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 5 | 1 1 | 34 | | 0.789878 | | 6 1 | 1 2 | 9 | | -0.564776 | +-----------------------------------------------------------------------------+ | 5 4 1 3 | 13 3 2 1 | 27 30 | 1680 | 0.058507 | | 1 4 5 3 | 6 3 1 1 | 50 30 | 1703 | -0.069842 | | 6 1 1 1 | 6 12 1 1 | 6 12 | 2612 | -0.045918 | | 5 5 2 5 | 7 6 1 1 | 23 46 | 3989 | 0.047682 | | 2 5 5 5 | 3 5 1 1 | 36 45 | 3962 | 0.066555 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9798 Printed all single excitations greater than 0.195151 Printed all double excitations greater than 0.043771 ******************************************************************************* -------------------------- Symmetry class Nr.: 6 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 12432 Converging for 3 roots. Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 35 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 36 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 6 MULTIPLICITY 3 CC3 excitation energies with Omega= 1.074598 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5938828458 16.1603742918 2 0.6420423036 17.4708598032 3 1.0709659734 29.1424665769 Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -105.642093842884492 @@ 6 2 -105.593934385016780 @@ 6 3 -105.165010715290435 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.1604 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9105 % Double Excitation Contribution (+/-): 0.2091 % / 0.8805 % ||T1||/||T2|| : 9.5279 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 5 | 1 1 | 34 | | -0.529143 | | 6 1 | 1 2 | 9 | | 0.814983 | +-----------------------------------------------------------------------------+ | 6 1 1 1 | 6 12 1 1 | 6 12 | (-) 2612 | -0.031933 | | 8 1 3 1 | 3 12 1 1 | 33 12 | (-) 2639 | -0.022190 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9725 Printed all single excitations greater than 0.198907 Printed all double excitations greater than 0.020876 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.4709 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6508 % Double Excitation Contribution (+/-): 0.2425 % / 1.1067 % ||T1||/||T2|| : 8.5509 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 5 | 1 1 | 34 | | 0.840171 | | 6 1 | 1 2 | 9 | | 0.496329 | +-----------------------------------------------------------------------------+ | 1 4 5 3 | 6 3 1 1 | 50 30 | (-) 1703 | 0.027142 | | 2 5 5 5 | 3 5 1 1 | 36 45 | (-) 3962 | -0.040459 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9770 Printed all single excitations greater than 0.198646 Printed all double excitations greater than 0.023231 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 29.1425 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7978 % Double Excitation Contribution (+/-): 0.3660 % / 1.8362 % ||T1||/||T2|| : 6.6640 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 2 | 1 1 | 17 | | -0.369026 | | 6 1 | 1 2 | 9 | | 0.224516 | | 6 1 | 2 2 | 10 | | 0.876756 | +-----------------------------------------------------------------------------+ | 1 2 5 1 | 6 3 1 2 | 50 10 | (-) 563 | -0.030883 | | 1 2 5 1 | 7 3 1 2 | 51 10 | (-) 564 | 0.029938 | | 8 1 3 1 | 3 12 1 1 | 33 12 | (-) 2639 | -0.070848 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9809 Printed all single excitations greater than 0.197786 Printed all double excitations greater than 0.029680 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= 1.070966 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.593876 16.160183 2 0.642036 17.470676 3 1.070960 29.142308 Converged root to diff. 0.000006 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 6 3 -105.165016525587873 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.1602 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9104 % Double Excitation Contribution (+/-): 0.2091 % / 0.8805 % ||T1||/||T2|| : 9.5279 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 5 | 1 1 | 34 | | -0.529116 | | 6 1 | 1 2 | 9 | | 0.815000 | +-----------------------------------------------------------------------------+ | 6 1 1 1 | 6 12 1 1 | 6 12 | (-) 2612 | -0.031934 | | 8 1 3 1 | 3 12 1 1 | 33 12 | (-) 2639 | -0.022191 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9725 Printed all single excitations greater than 0.198907 Printed all double excitations greater than 0.020876 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.4707 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6508 % Double Excitation Contribution (+/-): 0.2425 % / 1.1067 % ||T1||/||T2|| : 8.5509 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 5 | 1 1 | 34 | | 0.840177 | | 6 1 | 1 2 | 9 | | 0.496322 | +-----------------------------------------------------------------------------+ | 1 4 5 3 | 6 3 1 1 | 50 30 | (-) 1703 | 0.027142 | | 2 5 5 5 | 3 5 1 1 | 36 45 | (-) 3962 | -0.040459 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9770 Printed all single excitations greater than 0.198646 Printed all double excitations greater than 0.023231 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 29.1423 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7978 % Double Excitation Contribution (+/-): 0.3660 % / 1.8362 % ||T1||/||T2|| : 6.6640 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 2 | 1 1 | 17 | | -0.369026 | | 6 1 | 1 2 | 9 | | 0.224500 | | 6 1 | 2 2 | 10 | | 0.876760 | +-----------------------------------------------------------------------------+ | 1 2 5 1 | 6 3 1 2 | 50 10 | (-) 563 | -0.030883 | | 1 2 5 1 | 7 3 1 2 | 51 10 | (-) 564 | 0.029938 | | 8 1 3 1 | 3 12 1 1 | 33 12 | (-) 2639 | -0.070847 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9809 Printed all single excitations greater than 0.197786 Printed all double excitations greater than 0.029680 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= 0.642036 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.593689 16.155088 2 0.641991 17.469466 Converged root to diff. 0.000044 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 6 2 -105.593985598444405 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.1551 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9365 % Double Excitation Contribution (+/-): 0.2037 % / 0.8598 % ||T1||/||T2|| : 9.6453 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 5 | 1 1 | 34 | | -0.529072 | | 6 1 | 1 2 | 9 | | 0.815233 | +-----------------------------------------------------------------------------+ | 6 1 1 1 | 6 12 1 1 | 6 12 | (-) 2612 | -0.031142 | | 8 1 3 1 | 3 12 1 1 | 33 12 | (-) 2639 | -0.021631 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9726 Printed all single excitations greater than 0.198934 Printed all double excitations greater than 0.020625 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.4695 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6848 % Double Excitation Contribution (+/-): 0.2368 % / 1.0784 % ||T1||/||T2|| : 8.6623 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 5 | 1 1 | 34 | | 0.839174 | | 6 1 | 1 2 | 9 | | 0.498244 | +-----------------------------------------------------------------------------+ | 1 4 5 3 | 6 3 1 1 | 50 30 | (-) 1703 | 0.026689 | | 2 5 5 5 | 3 5 1 1 | 36 45 | (-) 3962 | -0.039564 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9771 Printed all single excitations greater than 0.198680 Printed all double excitations greater than 0.022936 Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.593689 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.593671 16.154615 Converged root to diff. 0.000017 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 6 1 -105.642305481987052 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.1546 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9386 % Double Excitation Contribution (+/-): 0.2032 % / 0.8582 % ||T1||/||T2|| : 9.6549 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 5 | 1 1 | 34 | | -0.529053 | | 6 1 | 1 2 | 9 | | 0.815263 | +-----------------------------------------------------------------------------+ | 6 1 1 1 | 6 12 1 1 | 6 12 | (-) 2612 | -0.031085 | | 8 1 3 1 | 3 12 1 1 | 33 12 | (-) 2639 | -0.021592 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9726 Printed all single excitations greater than 0.198936 Printed all double excitations greater than 0.020605 ******************************************************************************* -------------------------- Symmetry class Nr.: 7 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 6236 Converging for 3 roots. Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 38 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 39 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 7 MULTIPLICITY 1 CC3 excitation energies with Omega= 1.099567 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.6210622569 16.8999636905 2 0.6582246892 17.9112049144 3 1.0959454466 29.8221926209 Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -105.614914431762017 @@ 7 2 -105.577751999448139 @@ 7 3 -105.140031242039143 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.9000 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.0907 % Double Excitation Contribution : 4.9093 % ||T1||/||T2|| : 4.4011 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 5 | 1 1 | 34 | | 0.789476 | | 7 1 | 1 2 | 9 | | -0.564287 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 13 13 2 1 | 27 30 | 1680 | 0.059495 | | 1 1 5 3 | 6 13 1 1 | 50 30 | 1703 | -0.070838 | | 7 1 1 1 | 6 12 1 1 | 6 12 | 3532 | -0.047116 | | 5 5 3 5 | 4 6 1 1 | 23 46 | 4909 | 0.048448 | | 3 5 5 5 | 3 5 1 1 | 36 45 | 4882 | 0.067929 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9795 Printed all single excitations greater than 0.195029 Printed all double excitations greater than 0.044314 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.9112 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.2845 % Double Excitation Contribution : 4.7155 % ||T1||/||T2|| : 4.4952 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 5 | 1 1 | 34 | | 0.573486 | | 7 1 | 1 2 | 9 | | 0.767597 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 12 9 1 1 | 12 26 | 1437 | -0.044799 | | 6 1 2 3 | 3 8 1 1 | 31 25 | 1399 | 0.052127 | | 7 1 1 1 | 6 12 1 1 | 6 12 | 3532 | 0.074721 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9635 Printed all single excitations greater than 0.195228 Printed all double excitations greater than 0.043430 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 29.8222 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.9185 % Double Excitation Contribution : 7.0815 % ||T1||/||T2|| : 3.6223 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 3 | 1 1 | 20 | | 0.789136 | | 7 1 | 2 2 | 10 | | 0.525814 | +-----------------------------------------------------------------------------+ | 1 3 5 1 | 6 3 1 2 | 50 10 | 563 | 0.068301 | | 7 1 1 1 | 6 12 1 1 | 6 12 | 3532 | 0.088776 | | 5 1 3 1 | 14 12 1 1 | 33 12 | 3559 | 0.081489 | | 3 1 5 1 | 7 13 1 2 | 40 26 | 4126 | 0.065182 | | 5 2 3 2 | 8 1 1 1 | 27 27 | 4153 | 0.083309 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9642 Printed all single excitations greater than 0.192789 Printed all double excitations greater than 0.053222 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= 1.095945 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.621060 16.899901 2 0.658222 17.911132 3 1.095945 29.822193 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 -105.140031210977881 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.8999 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.0907 % Double Excitation Contribution : 4.9093 % ||T1||/||T2|| : 4.4011 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 5 | 1 1 | 34 | | 0.789468 | | 7 1 | 1 2 | 9 | | -0.564297 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 13 13 2 1 | 27 30 | 1680 | 0.059494 | | 1 1 5 3 | 6 13 1 1 | 50 30 | 1703 | -0.070838 | | 7 1 1 1 | 6 12 1 1 | 6 12 | 3532 | -0.047117 | | 5 5 3 5 | 4 6 1 1 | 23 46 | 4909 | 0.048448 | | 3 5 5 5 | 3 5 1 1 | 36 45 | 4882 | 0.067929 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9795 Printed all single excitations greater than 0.195029 Printed all double excitations greater than 0.044314 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.9111 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.2845 % Double Excitation Contribution : 4.7155 % ||T1||/||T2|| : 4.4952 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 5 | 1 1 | 34 | | 0.573502 | | 7 1 | 1 2 | 9 | | 0.767585 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 12 9 1 1 | 12 26 | 1437 | -0.044799 | | 6 1 2 3 | 3 8 1 1 | 31 25 | 1399 | 0.052127 | | 7 1 1 1 | 6 12 1 1 | 6 12 | 3532 | 0.074720 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9635 Printed all single excitations greater than 0.195228 Printed all double excitations greater than 0.043430 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 29.8222 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.9185 % Double Excitation Contribution : 7.0815 % ||T1||/||T2|| : 3.6223 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 3 | 1 1 | 20 | | 0.789136 | | 7 1 | 2 2 | 10 | | 0.525815 | +-----------------------------------------------------------------------------+ | 1 3 5 1 | 6 3 1 2 | 50 10 | 563 | 0.068301 | | 7 1 1 1 | 6 12 1 1 | 6 12 | 3532 | 0.088775 | | 5 1 3 1 | 14 12 1 1 | 33 12 | 3559 | 0.081489 | | 3 1 5 1 | 7 13 1 2 | 40 26 | 4126 | 0.065182 | | 5 2 3 2 | 8 1 1 1 | 27 27 | 4153 | 0.083309 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9642 Printed all single excitations greater than 0.192789 Printed all double excitations greater than 0.053222 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= 0.658222 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.620964 16.897279 2 0.658181 17.910008 Converged root to diff. 0.000041 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 7 2 -105.577795972027346 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.8973 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.2029 % Double Excitation Contribution : 4.7971 % ||T1||/||T2|| : 4.4549 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 5 | 1 1 | 34 | | 0.789859 | | 7 1 | 1 2 | 9 | | -0.564737 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 13 13 2 1 | 27 30 | 1680 | 0.058568 | | 1 1 5 3 | 6 13 1 1 | 50 30 | 1703 | -0.069900 | | 7 1 1 1 | 6 12 1 1 | 6 12 | 3532 | -0.045986 | | 5 5 3 5 | 4 6 1 1 | 23 46 | 4909 | 0.047720 | | 3 5 5 5 | 3 5 1 1 | 36 45 | 4882 | 0.066633 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9798 Printed all single excitations greater than 0.195144 Printed all double excitations greater than 0.043805 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.9100 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.4197 % Double Excitation Contribution : 4.5803 % ||T1||/||T2|| : 4.5643 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 5 | 1 1 | 34 | | 0.574180 | | 7 1 | 1 2 | 9 | | 0.767936 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 12 9 1 1 | 12 26 | 1437 | -0.044444 | | 6 1 2 3 | 3 8 1 1 | 31 25 | 1399 | 0.051284 | | 7 1 1 1 | 6 12 1 1 | 6 12 | 3532 | 0.072655 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9640 Printed all single excitations greater than 0.195366 Printed all double excitations greater than 0.042803 Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.620964 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.620960 16.897172 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 -105.615017022564189 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.8972 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.2102 % Double Excitation Contribution : 4.7898 % ||T1||/||T2|| : 4.4584 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 5 | 1 1 | 34 | | 0.789878 | | 7 1 | 1 2 | 9 | | -0.564776 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 13 13 2 1 | 27 30 | 1680 | 0.058507 | | 1 1 5 3 | 6 13 1 1 | 50 30 | 1703 | -0.069842 | | 7 1 1 1 | 6 12 1 1 | 6 12 | 3532 | -0.045918 | | 5 5 3 5 | 4 6 1 1 | 23 46 | 4909 | 0.047682 | | 3 5 5 5 | 3 5 1 1 | 36 45 | 4882 | 0.066555 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9798 Printed all single excitations greater than 0.195151 Printed all double excitations greater than 0.043771 ******************************************************************************* -------------------------- Symmetry class Nr.: 7 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 12432 Converging for 3 roots. Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 41 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 42 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 7 MULTIPLICITY 3 CC3 excitation energies with Omega= 1.074598 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5938828458 16.1603742920 2 0.6420423036 17.4708598029 3 1.0709659734 29.1424665770 Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -105.642093842879163 @@ 7 2 -105.593934385030011 @@ 7 3 -105.165010715286712 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.1604 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9105 % Double Excitation Contribution (+/-): 0.2091 % / 0.8805 % ||T1||/||T2|| : 9.5279 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 5 | 1 1 | 34 | | -0.529143 | | 7 1 | 1 2 | 9 | | 0.814983 | +-----------------------------------------------------------------------------+ | 7 1 1 1 | 6 12 1 1 | 6 12 | (-) 3532 | -0.031933 | | 5 1 3 1 | 14 12 1 1 | 33 12 | (-) 3559 | -0.022190 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9725 Printed all single excitations greater than 0.198907 Printed all double excitations greater than 0.020876 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.4709 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6508 % Double Excitation Contribution (+/-): 0.2425 % / 1.1067 % ||T1||/||T2|| : 8.5509 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 5 | 1 1 | 34 | | 0.840171 | | 7 1 | 1 2 | 9 | | 0.496329 | +-----------------------------------------------------------------------------+ | 1 1 5 3 | 6 13 1 1 | 50 30 | (-) 1703 | 0.027142 | | 3 5 5 5 | 3 5 1 1 | 36 45 | (-) 4882 | -0.040459 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9770 Printed all single excitations greater than 0.198646 Printed all double excitations greater than 0.023231 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 29.1425 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7978 % Double Excitation Contribution (+/-): 0.3660 % / 1.8362 % ||T1||/||T2|| : 6.6640 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 3 | 1 1 | 20 | | -0.369026 | | 7 1 | 1 2 | 9 | | 0.224516 | | 7 1 | 2 2 | 10 | | 0.876756 | +-----------------------------------------------------------------------------+ | 1 3 5 1 | 6 3 1 2 | 50 10 | (-) 563 | -0.030883 | | 1 3 5 1 | 7 3 1 2 | 51 10 | (-) 564 | 0.029938 | | 5 1 3 1 | 14 12 1 1 | 33 12 | (-) 3559 | -0.070848 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9809 Printed all single excitations greater than 0.197786 Printed all double excitations greater than 0.029680 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= 1.070966 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.593876 16.160183 2 0.642036 17.470676 3 1.070960 29.142308 Converged root to diff. 0.000006 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 7 3 -105.165016525584264 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.1602 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9104 % Double Excitation Contribution (+/-): 0.2091 % / 0.8805 % ||T1||/||T2|| : 9.5279 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 5 | 1 1 | 34 | | -0.529116 | | 7 1 | 1 2 | 9 | | 0.815000 | +-----------------------------------------------------------------------------+ | 7 1 1 1 | 6 12 1 1 | 6 12 | (-) 3532 | -0.031934 | | 5 1 3 1 | 14 12 1 1 | 33 12 | (-) 3559 | -0.022191 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9725 Printed all single excitations greater than 0.198907 Printed all double excitations greater than 0.020876 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.4707 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6508 % Double Excitation Contribution (+/-): 0.2425 % / 1.1067 % ||T1||/||T2|| : 8.5509 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 5 | 1 1 | 34 | | 0.840177 | | 7 1 | 1 2 | 9 | | 0.496322 | +-----------------------------------------------------------------------------+ | 1 1 5 3 | 6 13 1 1 | 50 30 | (-) 1703 | 0.027142 | | 3 5 5 5 | 3 5 1 1 | 36 45 | (-) 4882 | -0.040459 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9770 Printed all single excitations greater than 0.198646 Printed all double excitations greater than 0.023231 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 29.1423 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7978 % Double Excitation Contribution (+/-): 0.3660 % / 1.8362 % ||T1||/||T2|| : 6.6640 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 3 | 1 1 | 20 | | -0.369026 | | 7 1 | 1 2 | 9 | | 0.224500 | | 7 1 | 2 2 | 10 | | 0.876760 | +-----------------------------------------------------------------------------+ | 1 3 5 1 | 6 3 1 2 | 50 10 | (-) 563 | -0.030883 | | 1 3 5 1 | 7 3 1 2 | 51 10 | (-) 564 | 0.029938 | | 5 1 3 1 | 14 12 1 1 | 33 12 | (-) 3559 | -0.070847 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9809 Printed all single excitations greater than 0.197786 Printed all double excitations greater than 0.029680 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= 0.642036 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.593689 16.155088 2 0.641991 17.469466 Converged root to diff. 0.000044 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 7 2 -105.593985598441265 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.1551 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9365 % Double Excitation Contribution (+/-): 0.2037 % / 0.8598 % ||T1||/||T2|| : 9.6453 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 5 | 1 1 | 34 | | -0.529072 | | 7 1 | 1 2 | 9 | | 0.815233 | +-----------------------------------------------------------------------------+ | 7 1 1 1 | 6 12 1 1 | 6 12 | (-) 3532 | -0.031142 | | 5 1 3 1 | 14 12 1 1 | 33 12 | (-) 3559 | -0.021631 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9726 Printed all single excitations greater than 0.198934 Printed all double excitations greater than 0.020625 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.4695 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6848 % Double Excitation Contribution (+/-): 0.2368 % / 1.0784 % ||T1||/||T2|| : 8.6623 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 5 | 1 1 | 34 | | 0.839174 | | 7 1 | 1 2 | 9 | | 0.498244 | +-----------------------------------------------------------------------------+ | 1 1 5 3 | 6 13 1 1 | 50 30 | (-) 1703 | 0.026689 | | 3 5 5 5 | 3 5 1 1 | 36 45 | (-) 4882 | -0.039564 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9771 Printed all single excitations greater than 0.198680 Printed all double excitations greater than 0.022936 Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.593689 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.593671 16.154615 Converged root to diff. 0.000017 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 7 1 -105.642305481984138 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.1546 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9386 % Double Excitation Contribution (+/-): 0.2032 % / 0.8582 % ||T1||/||T2|| : 9.6549 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 5 | 1 1 | 34 | | -0.529053 | | 7 1 | 1 2 | 9 | | 0.815263 | +-----------------------------------------------------------------------------+ | 7 1 1 1 | 6 12 1 1 | 6 12 | (-) 3532 | -0.031085 | | 5 1 3 1 | 14 12 1 1 | 33 12 | (-) 3559 | -0.021592 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9726 Printed all single excitations greater than 0.198936 Printed all double excitations greater than 0.020605 ******************************************************************************* -------------------------- Symmetry class Nr.: 8 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 5726 Converging for 3 roots. Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 44 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 45 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 8 MULTIPLICITY 1 CC3 excitation energies with Omega= 1.184996 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.0107572782 27.5041046388 2 1.0135206255 27.5792991448 3 1.1831508290 32.1951717854 Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -105.225219410497090 @@ 8 2 -105.222456063166348 @@ 8 3 -105.052825859681008 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 27.5041 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.6041 % Double Excitation Contribution : 5.3959 % ||T1||/||T2|| : 4.1872 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 3 | 1 1 | 15 | | 0.668679 | | 7 2 | 1 1 | 7 | | 0.668679 | +-----------------------------------------------------------------------------+ | 6 3 1 1 | 7 2 2 2 | 15 9 | 1646 | 0.064521 | | 7 2 1 1 | 7 2 2 2 | 15 9 | 3166 | 0.064521 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9500 Printed all single excitations greater than 0.194529 Printed all double excitations greater than 0.046458 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 27.5793 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.9338 % Double Excitation Contribution : 4.0662 % ||T1||/||T2|| : 4.8573 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 3 | 1 1 | 15 | | 0.671035 | | 7 2 | 1 1 | 7 | | -0.671035 | +-----------------------------------------------------------------------------+ | 8 1 1 1 | 1 2 1 2 | 1 15 | 4702 | -0.040703 | | 7 1 2 1 | 7 1 1 2 | 13 14 | 4689 | -0.043045 | | 6 1 3 1 | 1 2 1 2 | 15 15 | 4716 | -0.042817 | | 6 2 3 2 | 6 5 1 1 | 20 31 | 5121 | 0.043045 | | 6 2 3 2 | 1 6 1 1 | 15 32 | 5141 | 0.040703 | | 6 2 3 2 | 8 6 1 1 | 22 32 | 5148 | 0.042817 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9546 Printed all single excitations greater than 0.195892 Printed all double excitations greater than 0.040330 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 32.1952 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.6629 % Double Excitation Contribution : 7.3371 % ||T1||/||T2|| : 3.5538 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 5 | 1 1 | 23 | | 0.959922 | +-----------------------------------------------------------------------------+ | 6 7 1 5 | 5 3 1 1 | 5 33 | 2596 | 0.110047 | | 7 6 1 5 | 5 3 1 1 | 5 33 | 4116 | 0.110047 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9725 Printed all single excitations greater than 0.192523 Printed all double excitations greater than 0.054174 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= 1.183151 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.010756 27.504068 2 1.013518 27.579240 3 1.183153 32.195225 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 -105.052823917709674 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 27.5041 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.6041 % Double Excitation Contribution : 5.3959 % ||T1||/||T2|| : 4.1872 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 3 | 1 1 | 15 | | 0.668679 | | 7 2 | 1 1 | 7 | | 0.668679 | +-----------------------------------------------------------------------------+ | 6 3 1 1 | 7 2 2 2 | 15 9 | 1646 | 0.064521 | | 7 2 1 1 | 7 2 2 2 | 15 9 | 3166 | 0.064521 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9500 Printed all single excitations greater than 0.194529 Printed all double excitations greater than 0.046458 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 27.5792 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.9338 % Double Excitation Contribution : 4.0662 % ||T1||/||T2|| : 4.8573 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 3 | 1 1 | 15 | | 0.671035 | | 7 2 | 1 1 | 7 | | -0.671035 | +-----------------------------------------------------------------------------+ | 8 1 1 1 | 1 2 1 2 | 1 15 | 4702 | -0.040703 | | 7 1 2 1 | 7 1 1 2 | 13 14 | 4689 | -0.043045 | | 6 1 3 1 | 1 2 1 2 | 15 15 | 4716 | -0.042817 | | 6 2 3 2 | 6 5 1 1 | 20 31 | 5121 | 0.043045 | | 6 2 3 2 | 1 6 1 1 | 15 32 | 5141 | 0.040703 | | 6 2 3 2 | 8 6 1 1 | 22 32 | 5148 | 0.042817 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9546 Printed all single excitations greater than 0.195892 Printed all double excitations greater than 0.040330 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 32.1952 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.6628 % Double Excitation Contribution : 7.3372 % ||T1||/||T2|| : 3.5538 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 5 | 1 1 | 23 | | 0.959922 | +-----------------------------------------------------------------------------+ | 6 7 1 5 | 5 3 1 1 | 5 33 | 2596 | 0.110048 | | 7 6 1 5 | 5 3 1 1 | 5 33 | 4116 | 0.110048 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9725 Printed all single excitations greater than 0.192523 Printed all double excitations greater than 0.054174 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= 1.013518 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.010777 27.504645 2 1.013474 27.578030 Converged root to diff. 0.000044 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 8 2 -105.222502715464017 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 27.5046 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.6801 % Double Excitation Contribution : 5.3199 % ||T1||/||T2|| : 4.2187 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 3 | 1 1 | 15 | | 0.668959 | | 7 2 | 1 1 | 7 | | 0.668959 | +-----------------------------------------------------------------------------+ | 6 3 1 1 | 7 2 2 2 | 15 9 | 1646 | 0.063577 | | 7 2 1 1 | 7 2 2 2 | 15 9 | 3166 | 0.063577 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9503 Printed all single excitations greater than 0.194607 Printed all double excitations greater than 0.046130 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 27.5780 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.9800 % Double Excitation Contribution : 4.0200 % ||T1||/||T2|| : 4.8863 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 3 | 1 1 | 15 | | 0.671208 | | 7 2 | 1 1 | 7 | | -0.671208 | +-----------------------------------------------------------------------------+ | 8 1 1 1 | 1 2 1 2 | 1 15 | 4702 | -0.040368 | | 7 1 2 1 | 7 1 1 2 | 13 14 | 4689 | -0.042490 | | 6 1 3 1 | 1 2 1 2 | 15 15 | 4716 | -0.042276 | | 6 2 3 2 | 6 5 1 1 | 20 31 | 5121 | 0.042490 | | 6 2 3 2 | 1 6 1 1 | 15 32 | 5141 | 0.040368 | | 6 2 3 2 | 8 6 1 1 | 22 32 | 5148 | 0.042276 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9547 Printed all single excitations greater than 0.195939 Printed all double excitations greater than 0.040100 Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 1.010777 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.010775 27.504599 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 -105.225201242513393 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 27.5046 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.6801 % Double Excitation Contribution : 5.3199 % ||T1||/||T2|| : 4.2187 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 3 | 1 1 | 15 | | 0.668959 | | 7 2 | 1 1 | 7 | | 0.668959 | +-----------------------------------------------------------------------------+ | 6 3 1 1 | 7 2 2 2 | 15 9 | 1646 | 0.063577 | | 7 2 1 1 | 7 2 2 2 | 15 9 | 3166 | 0.063577 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9503 Printed all single excitations greater than 0.194607 Printed all double excitations greater than 0.046130 ******************************************************************************* -------------------------- Symmetry class Nr.: 8 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 11427 Converging for 3 roots. Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 47 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 48 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 8 MULTIPLICITY 3 CC3 excitation energies with Omega= 1.165555 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.9909187449 26.9642706885 2 1.0100203036 27.4840505420 3 1.1601743480 31.5699499328 Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -105.245057943742893 @@ 8 2 -105.225956385019458 @@ 8 3 -105.075802340694992 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 26.9643 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8056 % Double Excitation Contribution (+/-): 0.3030 % / 0.8914 % ||T1||/||T2|| : 9.0951 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 3 | 1 1 | 15 | | 0.666594 | | 6 3 | 2 1 | 16 | | -0.199607 | | 7 2 | 1 1 | 7 | | 0.666594 | | 7 2 | 2 1 | 8 | | -0.199607 | +-----------------------------------------------------------------------------+ | 5 3 1 2 | 4 6 2 1 | 18 12 | (+) 645 | -0.004756 | | 1 3 5 2 | 11 6 1 1 | 55 12 | (-) 682 | 0.004428 | | 5 2 1 3 | 4 3 1 1 | 4 16 | (-) 859 | 0.004428 | | 6 2 2 3 | 3 2 1 1 | 31 15 | (+) 829 | -0.004756 | | 7 2 3 3 | 1 2 1 1 | 37 15 | (+) 835 | -0.011477 | | 7 2 3 3 | 3 2 1 1 | 39 15 | (+) 837 | 0.007161 | | 6 3 1 1 | 8 1 1 1 | 8 1 | (-) 1319 | 0.005445 | | 6 3 1 1 | 1 1 2 1 | 9 1 | (-) 1320 | -0.004860 | | 6 3 1 1 | 7 1 2 1 | 15 1 | (-) 1326 | -0.010339 | | 6 3 1 1 | 8 1 2 1 | 16 1 | (-) 1327 | 0.006593 | | 6 3 1 1 | 8 2 2 2 | 16 9 | (-) 1647 | 0.008444 | | 6 3 1 1 | 5 3 2 2 | 13 10 | (-) 1684 | -0.007545 | | 5 3 2 1 | 4 1 1 1 | 20 1 | (-) 1331 | 0.007446 | | 5 3 2 1 | 8 1 1 1 | 24 1 | (-) 1335 | 0.006379 | | 5 3 2 1 | 13 2 1 1 | 29 2 | (+) 1380 | 0.004552 | | 8 3 3 1 | 1 1 1 1 | 31 1 | (-) 1342 | -0.007364 | | 8 3 3 1 | 2 1 1 1 | 32 1 | (+) 1343 | -0.004552 | | 8 3 3 1 | 2 1 1 1 | 32 1 | (-) 1343 | 0.011642 | | 2 3 5 1 | 6 1 1 2 | 39 8 | (-) 1630 | -0.005433 | | 2 4 5 2 | 6 2 1 1 | 39 16 | (+) 1950 | -0.015094 | | 2 4 5 2 | 4 3 1 1 | 37 17 | (+) 1988 | 0.004678 | | 6 1 1 3 | 3 13 2 1 | 11 30 | (-) 2482 | 0.007204 | | 6 1 1 3 | 4 13 2 1 | 12 30 | (-) 2483 | -0.004514 | | 8 1 3 3 | 3 2 1 1 | 33 19 | (+) 2064 | 0.007406 | | 8 1 3 3 | 3 2 1 1 | 33 19 | (-) 2064 | -0.005042 | | 6 7 1 5 | 3 4 1 1 | 3 34 | (-) 2634 | 0.005810 | | 7 2 1 1 | 8 1 1 1 | 8 1 | (-) 2839 | 0.005445 | | 7 2 1 1 | 1 1 2 1 | 9 1 | (-) 2840 | -0.004860 | | 7 2 1 1 | 4 2 2 2 | 12 9 | (-) 3163 | -0.005433 | | 7 2 1 1 | 8 2 2 2 | 16 9 | (-) 3167 | 0.008444 | | 7 2 1 1 | 5 3 2 2 | 13 10 | (-) 3204 | -0.007545 | | 8 2 2 1 | 1 1 1 1 | 17 1 | (-) 2848 | -0.007446 | | 5 2 3 1 | 2 1 1 1 | 21 1 | (-) 2852 | -0.006379 | | 5 2 3 1 | 9 1 1 1 | 28 1 | (-) 2859 | -0.010339 | | 5 2 3 1 | 10 1 1 1 | 29 1 | (-) 2860 | 0.006593 | | 5 2 3 1 | 12 1 1 1 | 31 1 | (-) 2862 | -0.007364 | | 5 2 3 1 | 13 1 1 1 | 32 1 | (-) 2863 | 0.011642 | | 5 1 3 2 | 14 5 1 1 | 33 19 | (+) 3584 | -0.015094 | | 5 1 3 2 | 12 6 1 1 | 31 20 | (+) 3622 | 0.004678 | | 5 1 3 2 | 8 8 1 1 | 27 22 | (+) 3698 | 0.007406 | | 5 1 3 2 | 8 8 1 1 | 27 22 | (-) 3698 | -0.005042 | | 3 1 5 2 | 6 2 1 1 | 39 16 | (-) 3470 | 0.007204 | | 3 1 5 2 | 7 2 1 1 | 40 16 | (-) 3471 | -0.004514 | | 7 6 1 5 | 3 4 1 1 | 3 34 | (-) 4154 | 0.005810 | | 8 1 1 1 | 1 1 1 2 | 1 14 | (+) 4677 | -0.005252 | | 8 1 1 1 | 1 1 1 2 | 1 14 | (-) 4677 | 0.005104 | | 8 1 1 1 | 2 1 1 2 | 2 14 | (-) 4678 | -0.006371 | | 8 1 1 1 | 3 1 1 2 | 3 14 | (+) 4679 | -0.005859 | | 8 1 1 1 | 3 1 1 2 | 3 14 | (-) 4679 | 0.005500 | | 8 1 1 1 | 1 2 1 2 | 1 15 | (-) 4702 | -0.019180 | | 8 1 1 1 | 2 2 1 2 | 2 15 | (-) 4703 | 0.007359 | | 8 1 1 1 | 3 2 1 2 | 3 15 | (-) 4704 | 0.007420 | | 7 1 2 1 | 7 1 1 2 | 13 14 | (+) 4689 | 0.016561 | | 7 1 2 1 | 7 1 1 2 | 13 14 | (-) 4689 | -0.020779 | | 7 1 2 1 | 8 1 1 2 | 14 14 | (+) 4690 | 0.011659 | | 7 1 2 1 | 8 1 1 2 | 14 14 | (-) 4690 | -0.015892 | | 7 1 2 1 | 2 2 1 2 | 8 15 | (-) 4709 | -0.016391 | | 7 1 2 1 | 3 2 1 2 | 9 15 | (-) 4710 | 0.005876 | | 7 1 2 1 | 4 2 1 2 | 10 15 | (-) 4711 | 0.007504 | | 6 1 3 1 | 1 1 1 2 | 15 14 | (-) 4691 | -0.005301 | | 6 1 3 1 | 2 1 1 2 | 16 14 | (+) 4692 | 0.006839 | | 6 1 3 1 | 2 1 1 2 | 16 14 | (-) 4692 | -0.009279 | | 6 1 3 1 | 3 1 1 2 | 17 14 | (+) 4693 | -0.007682 | | 6 1 3 1 | 3 1 1 2 | 17 14 | (-) 4693 | 0.009296 | | 6 1 3 1 | 4 1 1 2 | 18 14 | (-) 4694 | -0.004795 | | 6 1 3 1 | 1 2 1 2 | 15 15 | (-) 4716 | -0.020821 | | 6 1 3 1 | 2 2 1 2 | 16 15 | (-) 4717 | 0.010692 | | 6 1 3 1 | 3 2 1 2 | 17 15 | (-) 4718 | 0.005633 | | 6 1 3 1 | 4 2 1 2 | 18 15 | (-) 4719 | 0.009101 | | 6 1 3 1 | 5 2 1 2 | 19 15 | (-) 4720 | -0.006572 | | 8 2 1 2 | 1 7 1 1 | 1 33 | (-) 5152 | -0.006572 | | 7 2 2 2 | 2 5 1 1 | 8 31 | (+) 5109 | -0.005252 | | 7 2 2 2 | 2 5 1 1 | 8 31 | (-) 5109 | 0.005104 | | 7 2 2 2 | 3 5 1 1 | 9 31 | (-) 5110 | 0.006371 | | 7 2 2 2 | 4 5 1 1 | 10 31 | (+) 5111 | -0.005859 | | 7 2 2 2 | 4 5 1 1 | 10 31 | (-) 5111 | 0.005500 | | 7 2 2 2 | 2 6 1 1 | 8 32 | (+) 5134 | 0.011477 | | 7 2 2 2 | 2 6 1 1 | 8 32 | (-) 5134 | -0.016391 | | 7 2 2 2 | 3 6 1 1 | 9 32 | (-) 5135 | 0.005876 | | 7 2 2 2 | 4 6 1 1 | 10 32 | (+) 5136 | -0.007161 | | 7 2 2 2 | 4 6 1 1 | 10 32 | (-) 5136 | 0.007504 | | 6 2 3 2 | 6 5 1 1 | 20 31 | (+) 5121 | 0.016561 | | 6 2 3 2 | 6 5 1 1 | 20 31 | (-) 5121 | -0.020779 | | 6 2 3 2 | 7 5 1 1 | 21 31 | (+) 5122 | 0.011659 | | 6 2 3 2 | 7 5 1 1 | 21 31 | (-) 5122 | -0.015892 | | 6 2 3 2 | 8 5 1 1 | 22 31 | (-) 5123 | 0.005301 | | 6 2 3 2 | 1 6 1 1 | 15 32 | (-) 5141 | -0.019180 | | 6 2 3 2 | 2 6 1 1 | 16 32 | (-) 5142 | 0.007359 | | 6 2 3 2 | 3 6 1 1 | 17 32 | (-) 5143 | 0.007420 | | 6 2 3 2 | 8 6 1 1 | 22 32 | (-) 5148 | -0.020821 | | 4 2 5 2 | 1 5 1 1 | 23 31 | (+) 5124 | 0.006839 | | 4 2 5 2 | 1 5 1 1 | 23 31 | (-) 5124 | -0.009279 | | 4 2 5 2 | 2 5 1 1 | 24 31 | (+) 5125 | -0.007682 | | 4 2 5 2 | 2 5 1 1 | 24 31 | (-) 5125 | 0.009296 | | 4 2 5 2 | 3 5 1 1 | 25 31 | (-) 5126 | -0.004795 | | 4 2 5 2 | 1 6 1 1 | 23 32 | (-) 5149 | 0.010692 | | 4 2 5 2 | 2 6 1 1 | 24 32 | (-) 5150 | -0.005633 | | 4 2 5 2 | 3 6 1 1 | 25 32 | (-) 5151 | 0.009101 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9886 Printed all single excitations greater than 0.198802 Printed all double excitations greater than 0.004372 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 27.4841 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2248 % Double Excitation Contribution (+/-): 0.3692 % / 1.4060 % ||T1||/||T2|| : 7.4385 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 3 | 1 1 | 15 | | -0.678235 | | 7 2 | 1 1 | 7 | | 0.678235 | +-----------------------------------------------------------------------------+ | 6 3 1 1 | 7 2 2 2 | 15 9 | (-) 1646 | 0.035003 | | 7 2 1 1 | 7 2 2 2 | 15 9 | (-) 3166 | -0.035003 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9604 Printed all single excitations greater than 0.198217 Printed all double excitations greater than 0.026647 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 31.5699 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.4651 % Double Excitation Contribution (+/-): 0.1865 % / 5.3484 % ||T1||/||T2|| : 4.1312 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 5 | 1 1 | 23 | | 0.961705 | +-----------------------------------------------------------------------------+ | 6 3 1 1 | 7 2 2 2 | 15 9 | (-) 1646 | -0.122383 | | 6 3 1 1 | 5 3 2 2 | 13 10 | (-) 1684 | 0.049656 | | 7 2 1 1 | 7 2 2 2 | 15 9 | (-) 3166 | -0.122383 | | 7 2 1 1 | 5 3 2 2 | 13 10 | (-) 3204 | 0.049656 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9797 Printed all single excitations greater than 0.194386 Printed all double excitations greater than 0.047053 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= 1.160174 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.990906 26.963927 2 1.010008 27.483719 3 1.160178 31.570036 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 -105.075799170871534 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 26.9639 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8056 % Double Excitation Contribution (+/-): 0.3030 % / 0.8914 % ||T1||/||T2|| : 9.0951 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 3 | 1 1 | 15 | | 0.666595 | | 6 3 | 2 1 | 16 | | -0.199607 | | 7 2 | 1 1 | 7 | | 0.666595 | | 7 2 | 2 1 | 8 | | -0.199607 | +-----------------------------------------------------------------------------+ | 5 3 1 2 | 4 6 2 1 | 18 12 | (+) 645 | -0.004756 | | 1 3 5 2 | 11 6 1 1 | 55 12 | (-) 682 | 0.004428 | | 5 2 1 3 | 4 3 1 1 | 4 16 | (-) 859 | 0.004428 | | 6 2 2 3 | 3 2 1 1 | 31 15 | (+) 829 | -0.004756 | | 7 2 3 3 | 1 2 1 1 | 37 15 | (+) 835 | -0.011477 | | 7 2 3 3 | 3 2 1 1 | 39 15 | (+) 837 | 0.007161 | | 6 3 1 1 | 8 1 1 1 | 8 1 | (-) 1319 | 0.005445 | | 6 3 1 1 | 1 1 2 1 | 9 1 | (-) 1320 | -0.004860 | | 6 3 1 1 | 7 1 2 1 | 15 1 | (-) 1326 | -0.010339 | | 6 3 1 1 | 8 1 2 1 | 16 1 | (-) 1327 | 0.006593 | | 6 3 1 1 | 8 2 2 2 | 16 9 | (-) 1647 | 0.008443 | | 6 3 1 1 | 5 3 2 2 | 13 10 | (-) 1684 | -0.007546 | | 5 3 2 1 | 4 1 1 1 | 20 1 | (-) 1331 | 0.007446 | | 5 3 2 1 | 8 1 1 1 | 24 1 | (-) 1335 | 0.006379 | | 5 3 2 1 | 13 2 1 1 | 29 2 | (+) 1380 | 0.004552 | | 8 3 3 1 | 1 1 1 1 | 31 1 | (-) 1342 | -0.007364 | | 8 3 3 1 | 2 1 1 1 | 32 1 | (+) 1343 | -0.004552 | | 8 3 3 1 | 2 1 1 1 | 32 1 | (-) 1343 | 0.011642 | | 2 3 5 1 | 6 1 1 2 | 39 8 | (-) 1630 | -0.005434 | | 2 4 5 2 | 6 2 1 1 | 39 16 | (+) 1950 | -0.015094 | | 2 4 5 2 | 4 3 1 1 | 37 17 | (+) 1988 | 0.004678 | | 6 1 1 3 | 3 13 2 1 | 11 30 | (-) 2482 | 0.007204 | | 6 1 1 3 | 4 13 2 1 | 12 30 | (-) 2483 | -0.004514 | | 8 1 3 3 | 3 2 1 1 | 33 19 | (+) 2064 | 0.007406 | | 8 1 3 3 | 3 2 1 1 | 33 19 | (-) 2064 | -0.005042 | | 6 7 1 5 | 3 4 1 1 | 3 34 | (-) 2634 | 0.005810 | | 7 2 1 1 | 8 1 1 1 | 8 1 | (-) 2839 | 0.005445 | | 7 2 1 1 | 1 1 2 1 | 9 1 | (-) 2840 | -0.004860 | | 7 2 1 1 | 4 2 2 2 | 12 9 | (-) 3163 | -0.005434 | | 7 2 1 1 | 8 2 2 2 | 16 9 | (-) 3167 | 0.008443 | | 7 2 1 1 | 5 3 2 2 | 13 10 | (-) 3204 | -0.007546 | | 8 2 2 1 | 1 1 1 1 | 17 1 | (-) 2848 | -0.007446 | | 5 2 3 1 | 2 1 1 1 | 21 1 | (-) 2852 | -0.006379 | | 5 2 3 1 | 9 1 1 1 | 28 1 | (-) 2859 | -0.010339 | | 5 2 3 1 | 10 1 1 1 | 29 1 | (-) 2860 | 0.006593 | | 5 2 3 1 | 12 1 1 1 | 31 1 | (-) 2862 | -0.007364 | | 5 2 3 1 | 13 1 1 1 | 32 1 | (-) 2863 | 0.011642 | | 5 1 3 2 | 14 5 1 1 | 33 19 | (+) 3584 | -0.015094 | | 5 1 3 2 | 12 6 1 1 | 31 20 | (+) 3622 | 0.004678 | | 5 1 3 2 | 8 8 1 1 | 27 22 | (+) 3698 | 0.007406 | | 5 1 3 2 | 8 8 1 1 | 27 22 | (-) 3698 | -0.005042 | | 3 1 5 2 | 6 2 1 1 | 39 16 | (-) 3470 | 0.007204 | | 3 1 5 2 | 7 2 1 1 | 40 16 | (-) 3471 | -0.004514 | | 7 6 1 5 | 3 4 1 1 | 3 34 | (-) 4154 | 0.005810 | | 8 1 1 1 | 1 1 1 2 | 1 14 | (+) 4677 | -0.005252 | | 8 1 1 1 | 1 1 1 2 | 1 14 | (-) 4677 | 0.005104 | | 8 1 1 1 | 2 1 1 2 | 2 14 | (-) 4678 | -0.006371 | | 8 1 1 1 | 3 1 1 2 | 3 14 | (+) 4679 | -0.005859 | | 8 1 1 1 | 3 1 1 2 | 3 14 | (-) 4679 | 0.005500 | | 8 1 1 1 | 1 2 1 2 | 1 15 | (-) 4702 | -0.019180 | | 8 1 1 1 | 2 2 1 2 | 2 15 | (-) 4703 | 0.007359 | | 8 1 1 1 | 3 2 1 2 | 3 15 | (-) 4704 | 0.007420 | | 7 1 2 1 | 7 1 1 2 | 13 14 | (+) 4689 | 0.016561 | | 7 1 2 1 | 7 1 1 2 | 13 14 | (-) 4689 | -0.020779 | | 7 1 2 1 | 8 1 1 2 | 14 14 | (+) 4690 | 0.011659 | | 7 1 2 1 | 8 1 1 2 | 14 14 | (-) 4690 | -0.015892 | | 7 1 2 1 | 2 2 1 2 | 8 15 | (-) 4709 | -0.016391 | | 7 1 2 1 | 3 2 1 2 | 9 15 | (-) 4710 | 0.005876 | | 7 1 2 1 | 4 2 1 2 | 10 15 | (-) 4711 | 0.007504 | | 6 1 3 1 | 1 1 1 2 | 15 14 | (-) 4691 | -0.005301 | | 6 1 3 1 | 2 1 1 2 | 16 14 | (+) 4692 | 0.006839 | | 6 1 3 1 | 2 1 1 2 | 16 14 | (-) 4692 | -0.009279 | | 6 1 3 1 | 3 1 1 2 | 17 14 | (+) 4693 | -0.007682 | | 6 1 3 1 | 3 1 1 2 | 17 14 | (-) 4693 | 0.009296 | | 6 1 3 1 | 4 1 1 2 | 18 14 | (-) 4694 | -0.004795 | | 6 1 3 1 | 1 2 1 2 | 15 15 | (-) 4716 | -0.020821 | | 6 1 3 1 | 2 2 1 2 | 16 15 | (-) 4717 | 0.010692 | | 6 1 3 1 | 3 2 1 2 | 17 15 | (-) 4718 | 0.005633 | | 6 1 3 1 | 4 2 1 2 | 18 15 | (-) 4719 | 0.009101 | | 6 1 3 1 | 5 2 1 2 | 19 15 | (-) 4720 | -0.006572 | | 8 2 1 2 | 1 7 1 1 | 1 33 | (-) 5152 | -0.006572 | | 7 2 2 2 | 2 5 1 1 | 8 31 | (+) 5109 | -0.005252 | | 7 2 2 2 | 2 5 1 1 | 8 31 | (-) 5109 | 0.005104 | | 7 2 2 2 | 3 5 1 1 | 9 31 | (-) 5110 | 0.006371 | | 7 2 2 2 | 4 5 1 1 | 10 31 | (+) 5111 | -0.005859 | | 7 2 2 2 | 4 5 1 1 | 10 31 | (-) 5111 | 0.005500 | | 7 2 2 2 | 2 6 1 1 | 8 32 | (+) 5134 | 0.011477 | | 7 2 2 2 | 2 6 1 1 | 8 32 | (-) 5134 | -0.016391 | | 7 2 2 2 | 3 6 1 1 | 9 32 | (-) 5135 | 0.005876 | | 7 2 2 2 | 4 6 1 1 | 10 32 | (+) 5136 | -0.007161 | | 7 2 2 2 | 4 6 1 1 | 10 32 | (-) 5136 | 0.007504 | | 6 2 3 2 | 6 5 1 1 | 20 31 | (+) 5121 | 0.016561 | | 6 2 3 2 | 6 5 1 1 | 20 31 | (-) 5121 | -0.020779 | | 6 2 3 2 | 7 5 1 1 | 21 31 | (+) 5122 | 0.011659 | | 6 2 3 2 | 7 5 1 1 | 21 31 | (-) 5122 | -0.015892 | | 6 2 3 2 | 8 5 1 1 | 22 31 | (-) 5123 | 0.005301 | | 6 2 3 2 | 1 6 1 1 | 15 32 | (-) 5141 | -0.019180 | | 6 2 3 2 | 2 6 1 1 | 16 32 | (-) 5142 | 0.007359 | | 6 2 3 2 | 3 6 1 1 | 17 32 | (-) 5143 | 0.007420 | | 6 2 3 2 | 8 6 1 1 | 22 32 | (-) 5148 | -0.020821 | | 4 2 5 2 | 1 5 1 1 | 23 31 | (+) 5124 | 0.006839 | | 4 2 5 2 | 1 5 1 1 | 23 31 | (-) 5124 | -0.009279 | | 4 2 5 2 | 2 5 1 1 | 24 31 | (+) 5125 | -0.007682 | | 4 2 5 2 | 2 5 1 1 | 24 31 | (-) 5125 | 0.009296 | | 4 2 5 2 | 3 5 1 1 | 25 31 | (-) 5126 | -0.004795 | | 4 2 5 2 | 1 6 1 1 | 23 32 | (-) 5149 | 0.010692 | | 4 2 5 2 | 2 6 1 1 | 24 32 | (-) 5150 | -0.005633 | | 4 2 5 2 | 3 6 1 1 | 25 32 | (-) 5151 | 0.009101 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9886 Printed all single excitations greater than 0.198802 Printed all double excitations greater than 0.004372 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 27.4837 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2248 % Double Excitation Contribution (+/-): 0.3692 % / 1.4060 % ||T1||/||T2|| : 7.4385 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 3 | 1 1 | 15 | | -0.678235 | | 7 2 | 1 1 | 7 | | 0.678235 | +-----------------------------------------------------------------------------+ | 6 3 1 1 | 7 2 2 2 | 15 9 | (-) 1646 | 0.035003 | | 7 2 1 1 | 7 2 2 2 | 15 9 | (-) 3166 | -0.035003 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9604 Printed all single excitations greater than 0.198217 Printed all double excitations greater than 0.026647 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 31.5700 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.4651 % Double Excitation Contribution (+/-): 0.1865 % / 5.3484 % ||T1||/||T2|| : 4.1312 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 5 | 1 1 | 23 | | 0.961705 | +-----------------------------------------------------------------------------+ | 6 3 1 1 | 7 2 2 2 | 15 9 | (-) 1646 | -0.122383 | | 6 3 1 1 | 5 3 2 2 | 13 10 | (-) 1684 | 0.049656 | | 7 2 1 1 | 7 2 2 2 | 15 9 | (-) 3166 | -0.122383 | | 7 2 1 1 | 5 3 2 2 | 13 10 | (-) 3204 | 0.049656 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9797 Printed all single excitations greater than 0.194386 Printed all double excitations greater than 0.047053 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= 1.010008 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.990840 26.962138 2 1.010054 27.484962 Converged root to diff. -0.000046 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 8 2 -105.225922882214974 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 26.9621 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8195 % Double Excitation Contribution (+/-): 0.2985 % / 0.8821 % ||T1||/||T2|| : 9.1492 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 3 | 1 1 | 15 | | 0.666661 | | 6 3 | 2 1 | 16 | | -0.199561 | | 7 2 | 1 1 | 7 | | 0.666661 | | 7 2 | 2 1 | 8 | | -0.199561 | +-----------------------------------------------------------------------------+ | 5 3 1 2 | 4 6 2 1 | 18 12 | (+) 645 | -0.004740 | | 1 3 5 2 | 11 6 1 1 | 55 12 | (-) 682 | 0.004422 | | 5 2 1 3 | 4 3 1 1 | 4 16 | (-) 859 | 0.004422 | | 6 2 2 3 | 3 2 1 1 | 31 15 | (+) 829 | -0.004740 | | 7 2 3 3 | 1 2 1 1 | 37 15 | (+) 835 | -0.011369 | | 7 2 3 3 | 3 2 1 1 | 39 15 | (+) 837 | 0.007158 | | 6 3 1 1 | 8 1 1 1 | 8 1 | (-) 1319 | 0.005402 | | 6 3 1 1 | 1 1 2 1 | 9 1 | (-) 1320 | -0.004849 | | 6 3 1 1 | 7 1 2 1 | 15 1 | (-) 1326 | -0.010312 | | 6 3 1 1 | 8 1 2 1 | 16 1 | (-) 1327 | 0.006592 | | 6 3 1 1 | 8 2 2 2 | 16 9 | (-) 1647 | 0.008402 | | 6 3 1 1 | 5 3 2 2 | 13 10 | (-) 1684 | -0.007494 | | 5 3 2 1 | 4 1 1 1 | 20 1 | (-) 1331 | 0.007424 | | 5 3 2 1 | 8 1 1 1 | 24 1 | (-) 1335 | 0.006377 | | 5 3 2 1 | 13 2 1 1 | 29 2 | (+) 1380 | 0.004540 | | 8 3 3 1 | 1 1 1 1 | 31 1 | (-) 1342 | -0.007317 | | 8 3 3 1 | 2 1 1 1 | 32 1 | (+) 1343 | -0.004540 | | 8 3 3 1 | 2 1 1 1 | 32 1 | (-) 1343 | 0.011616 | | 2 3 5 1 | 6 1 1 2 | 39 8 | (-) 1630 | -0.005419 | | 2 4 5 2 | 6 2 1 1 | 39 16 | (+) 1950 | -0.014894 | | 2 4 5 2 | 4 3 1 1 | 37 17 | (+) 1988 | 0.004646 | | 6 1 1 3 | 3 13 2 1 | 11 30 | (-) 2482 | 0.007185 | | 6 1 1 3 | 4 13 2 1 | 12 30 | (-) 2483 | -0.004507 | | 8 1 3 3 | 3 2 1 1 | 33 19 | (+) 2064 | 0.007392 | | 8 1 3 3 | 3 2 1 1 | 33 19 | (-) 2064 | -0.005029 | | 6 7 1 5 | 3 4 1 1 | 3 34 | (-) 2634 | 0.005796 | | 7 2 1 1 | 8 1 1 1 | 8 1 | (-) 2839 | 0.005402 | | 7 2 1 1 | 1 1 2 1 | 9 1 | (-) 2840 | -0.004849 | | 7 2 1 1 | 4 2 2 2 | 12 9 | (-) 3163 | -0.005419 | | 7 2 1 1 | 8 2 2 2 | 16 9 | (-) 3167 | 0.008402 | | 7 2 1 1 | 5 3 2 2 | 13 10 | (-) 3204 | -0.007494 | | 8 2 2 1 | 1 1 1 1 | 17 1 | (-) 2848 | -0.007424 | | 5 2 3 1 | 2 1 1 1 | 21 1 | (-) 2852 | -0.006377 | | 5 2 3 1 | 9 1 1 1 | 28 1 | (-) 2859 | -0.010312 | | 5 2 3 1 | 10 1 1 1 | 29 1 | (-) 2860 | 0.006592 | | 5 2 3 1 | 12 1 1 1 | 31 1 | (-) 2862 | -0.007317 | | 5 2 3 1 | 13 1 1 1 | 32 1 | (-) 2863 | 0.011616 | | 5 1 3 2 | 14 5 1 1 | 33 19 | (+) 3584 | -0.014894 | | 5 1 3 2 | 12 6 1 1 | 31 20 | (+) 3622 | 0.004646 | | 5 1 3 2 | 8 8 1 1 | 27 22 | (+) 3698 | 0.007392 | | 5 1 3 2 | 8 8 1 1 | 27 22 | (-) 3698 | -0.005029 | | 3 1 5 2 | 6 2 1 1 | 39 16 | (-) 3470 | 0.007185 | | 3 1 5 2 | 7 2 1 1 | 40 16 | (-) 3471 | -0.004507 | | 7 6 1 5 | 3 4 1 1 | 3 34 | (-) 4154 | 0.005796 | | 8 1 1 1 | 1 1 1 2 | 1 14 | (+) 4677 | -0.005209 | | 8 1 1 1 | 1 1 1 2 | 1 14 | (-) 4677 | 0.005067 | | 8 1 1 1 | 2 1 1 2 | 2 14 | (-) 4678 | -0.006355 | | 8 1 1 1 | 3 1 1 2 | 3 14 | (+) 4679 | -0.005848 | | 8 1 1 1 | 3 1 1 2 | 3 14 | (-) 4679 | 0.005490 | | 8 1 1 1 | 1 2 1 2 | 1 15 | (-) 4702 | -0.019040 | | 8 1 1 1 | 2 2 1 2 | 2 15 | (-) 4703 | 0.007346 | | 8 1 1 1 | 3 2 1 2 | 3 15 | (-) 4704 | 0.007419 | | 7 1 2 1 | 7 1 1 2 | 13 14 | (+) 4689 | 0.016331 | | 7 1 2 1 | 7 1 1 2 | 13 14 | (-) 4689 | -0.020545 | | 7 1 2 1 | 8 1 1 2 | 14 14 | (+) 4690 | 0.011511 | | 7 1 2 1 | 8 1 1 2 | 14 14 | (-) 4690 | -0.015718 | | 7 1 2 1 | 2 2 1 2 | 8 15 | (-) 4709 | -0.016257 | | 7 1 2 1 | 3 2 1 2 | 9 15 | (-) 4710 | 0.005866 | | 7 1 2 1 | 4 2 1 2 | 10 15 | (-) 4711 | 0.007501 | | 6 1 3 1 | 1 1 1 2 | 15 14 | (-) 4691 | -0.005284 | | 6 1 3 1 | 2 1 1 2 | 16 14 | (+) 4692 | 0.006818 | | 6 1 3 1 | 2 1 1 2 | 16 14 | (-) 4692 | -0.009253 | | 6 1 3 1 | 3 1 1 2 | 17 14 | (+) 4693 | -0.007675 | | 6 1 3 1 | 3 1 1 2 | 17 14 | (-) 4693 | 0.009290 | | 6 1 3 1 | 4 1 1 2 | 18 14 | (-) 4694 | -0.004800 | | 6 1 3 1 | 1 2 1 2 | 15 15 | (-) 4716 | -0.020587 | | 6 1 3 1 | 2 2 1 2 | 16 15 | (-) 4717 | 0.010632 | | 6 1 3 1 | 3 2 1 2 | 17 15 | (-) 4718 | 0.005620 | | 6 1 3 1 | 4 2 1 2 | 18 15 | (-) 4719 | 0.009084 | | 6 1 3 1 | 5 2 1 2 | 19 15 | (-) 4720 | -0.006570 | | 8 2 1 2 | 1 7 1 1 | 1 33 | (-) 5152 | -0.006570 | | 7 2 2 2 | 2 5 1 1 | 8 31 | (+) 5109 | -0.005209 | | 7 2 2 2 | 2 5 1 1 | 8 31 | (-) 5109 | 0.005067 | | 7 2 2 2 | 3 5 1 1 | 9 31 | (-) 5110 | 0.006355 | | 7 2 2 2 | 4 5 1 1 | 10 31 | (+) 5111 | -0.005848 | | 7 2 2 2 | 4 5 1 1 | 10 31 | (-) 5111 | 0.005490 | | 7 2 2 2 | 2 6 1 1 | 8 32 | (+) 5134 | 0.011369 | | 7 2 2 2 | 2 6 1 1 | 8 32 | (-) 5134 | -0.016257 | | 7 2 2 2 | 3 6 1 1 | 9 32 | (-) 5135 | 0.005866 | | 7 2 2 2 | 4 6 1 1 | 10 32 | (+) 5136 | -0.007158 | | 7 2 2 2 | 4 6 1 1 | 10 32 | (-) 5136 | 0.007501 | | 6 2 3 2 | 6 5 1 1 | 20 31 | (+) 5121 | 0.016331 | | 6 2 3 2 | 6 5 1 1 | 20 31 | (-) 5121 | -0.020545 | | 6 2 3 2 | 7 5 1 1 | 21 31 | (+) 5122 | 0.011511 | | 6 2 3 2 | 7 5 1 1 | 21 31 | (-) 5122 | -0.015718 | | 6 2 3 2 | 8 5 1 1 | 22 31 | (-) 5123 | 0.005284 | | 6 2 3 2 | 1 6 1 1 | 15 32 | (-) 5141 | -0.019040 | | 6 2 3 2 | 2 6 1 1 | 16 32 | (-) 5142 | 0.007346 | | 6 2 3 2 | 3 6 1 1 | 17 32 | (-) 5143 | 0.007419 | | 6 2 3 2 | 8 6 1 1 | 22 32 | (-) 5148 | -0.020587 | | 4 2 5 2 | 1 5 1 1 | 23 31 | (+) 5124 | 0.006818 | | 4 2 5 2 | 1 5 1 1 | 23 31 | (-) 5124 | -0.009253 | | 4 2 5 2 | 2 5 1 1 | 24 31 | (+) 5125 | -0.007675 | | 4 2 5 2 | 2 5 1 1 | 24 31 | (-) 5125 | 0.009290 | | 4 2 5 2 | 3 5 1 1 | 25 31 | (-) 5126 | -0.004800 | | 4 2 5 2 | 1 6 1 1 | 23 32 | (-) 5149 | 0.010632 | | 4 2 5 2 | 2 6 1 1 | 24 32 | (-) 5150 | -0.005620 | | 4 2 5 2 | 3 6 1 1 | 25 32 | (-) 5151 | 0.009084 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9886 Printed all single excitations greater than 0.198816 Printed all double excitations greater than 0.004346 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 27.4850 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2504 % Double Excitation Contribution (+/-): 0.3633 % / 1.3863 % ||T1||/||T2|| : 7.4937 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 3 | 1 1 | 15 | | -0.678335 | | 7 2 | 1 1 | 7 | | 0.678335 | +-----------------------------------------------------------------------------+ | 6 3 1 1 | 7 2 2 2 | 15 9 | (-) 1646 | 0.034497 | | 7 2 1 1 | 7 2 2 2 | 15 9 | (-) 3166 | -0.034497 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9606 Printed all single excitations greater than 0.198243 Printed all double excitations greater than 0.026455 Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.990840 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.990834 26.961954 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 -105.245143081474509 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 26.9620 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8209 % Double Excitation Contribution (+/-): 0.2980 % / 0.8811 % ||T1||/||T2|| : 9.1549 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 3 | 1 1 | 15 | | 0.666668 | | 6 3 | 2 1 | 16 | | -0.199555 | | 7 2 | 1 1 | 7 | | 0.666668 | | 7 2 | 2 1 | 8 | | -0.199555 | +-----------------------------------------------------------------------------+ | 5 3 1 2 | 4 6 2 1 | 18 12 | (+) 645 | -0.004737 | | 1 3 5 2 | 11 6 1 1 | 55 12 | (-) 682 | 0.004421 | | 5 2 1 3 | 4 3 1 1 | 4 16 | (-) 859 | 0.004421 | | 6 2 2 3 | 3 2 1 1 | 31 15 | (+) 829 | -0.004737 | | 7 2 3 3 | 1 2 1 1 | 37 15 | (+) 835 | -0.011354 | | 7 2 3 3 | 3 2 1 1 | 39 15 | (+) 837 | 0.007155 | | 6 3 1 1 | 8 1 1 1 | 8 1 | (-) 1319 | 0.005397 | | 6 3 1 1 | 1 1 2 1 | 9 1 | (-) 1320 | -0.004848 | | 6 3 1 1 | 7 1 2 1 | 15 1 | (-) 1326 | -0.010307 | | 6 3 1 1 | 8 1 2 1 | 16 1 | (-) 1327 | 0.006592 | | 6 3 1 1 | 8 2 2 2 | 16 9 | (-) 1647 | 0.008399 | | 6 3 1 1 | 5 3 2 2 | 13 10 | (-) 1684 | -0.007490 | | 5 3 2 1 | 4 1 1 1 | 20 1 | (-) 1331 | 0.007420 | | 5 3 2 1 | 8 1 1 1 | 24 1 | (-) 1335 | 0.006377 | | 5 3 2 1 | 13 2 1 1 | 29 2 | (+) 1380 | 0.004538 | | 8 3 3 1 | 1 1 1 1 | 31 1 | (-) 1342 | -0.007313 | | 8 3 3 1 | 2 1 1 1 | 32 1 | (+) 1343 | -0.004538 | | 8 3 3 1 | 2 1 1 1 | 32 1 | (-) 1343 | 0.011613 | | 2 3 5 1 | 6 1 1 2 | 39 8 | (-) 1630 | -0.005417 | | 2 4 5 2 | 6 2 1 1 | 39 16 | (+) 1950 | -0.014879 | | 2 4 5 2 | 4 3 1 1 | 37 17 | (+) 1988 | 0.004642 | | 6 1 1 3 | 3 13 2 1 | 11 30 | (-) 2482 | 0.007182 | | 6 1 1 3 | 4 13 2 1 | 12 30 | (-) 2483 | -0.004507 | | 8 1 3 3 | 3 2 1 1 | 33 19 | (+) 2064 | 0.007389 | | 8 1 3 3 | 3 2 1 1 | 33 19 | (-) 2064 | -0.005027 | | 6 7 1 5 | 3 4 1 1 | 3 34 | (-) 2634 | 0.005795 | | 7 2 1 1 | 8 1 1 1 | 8 1 | (-) 2839 | 0.005397 | | 7 2 1 1 | 1 1 2 1 | 9 1 | (-) 2840 | -0.004848 | | 7 2 1 1 | 4 2 2 2 | 12 9 | (-) 3163 | -0.005417 | | 7 2 1 1 | 8 2 2 2 | 16 9 | (-) 3167 | 0.008399 | | 7 2 1 1 | 5 3 2 2 | 13 10 | (-) 3204 | -0.007490 | | 8 2 2 1 | 1 1 1 1 | 17 1 | (-) 2848 | -0.007420 | | 5 2 3 1 | 2 1 1 1 | 21 1 | (-) 2852 | -0.006377 | | 5 2 3 1 | 9 1 1 1 | 28 1 | (-) 2859 | -0.010307 | | 5 2 3 1 | 10 1 1 1 | 29 1 | (-) 2860 | 0.006592 | | 5 2 3 1 | 12 1 1 1 | 31 1 | (-) 2862 | -0.007313 | | 5 2 3 1 | 13 1 1 1 | 32 1 | (-) 2863 | 0.011613 | | 5 1 3 2 | 14 5 1 1 | 33 19 | (+) 3584 | -0.014879 | | 5 1 3 2 | 12 6 1 1 | 31 20 | (+) 3622 | 0.004642 | | 5 1 3 2 | 8 8 1 1 | 27 22 | (+) 3698 | 0.007389 | | 5 1 3 2 | 8 8 1 1 | 27 22 | (-) 3698 | -0.005027 | | 3 1 5 2 | 6 2 1 1 | 39 16 | (-) 3470 | 0.007182 | | 3 1 5 2 | 7 2 1 1 | 40 16 | (-) 3471 | -0.004507 | | 7 6 1 5 | 3 4 1 1 | 3 34 | (-) 4154 | 0.005795 | | 8 1 1 1 | 1 1 1 2 | 1 14 | (+) 4677 | -0.005200 | | 8 1 1 1 | 1 1 1 2 | 1 14 | (-) 4677 | 0.005059 | | 8 1 1 1 | 2 1 1 2 | 2 14 | (-) 4678 | -0.006353 | | 8 1 1 1 | 3 1 1 2 | 3 14 | (+) 4679 | -0.005844 | | 8 1 1 1 | 3 1 1 2 | 3 14 | (-) 4679 | 0.005487 | | 8 1 1 1 | 1 2 1 2 | 1 15 | (-) 4702 | -0.019021 | | 8 1 1 1 | 2 2 1 2 | 2 15 | (-) 4703 | 0.007343 | | 8 1 1 1 | 3 2 1 2 | 3 15 | (-) 4704 | 0.007417 | | 7 1 2 1 | 7 1 1 2 | 13 14 | (+) 4689 | 0.016313 | | 7 1 2 1 | 7 1 1 2 | 13 14 | (-) 4689 | -0.020525 | | 7 1 2 1 | 8 1 1 2 | 14 14 | (+) 4690 | 0.011498 | | 7 1 2 1 | 8 1 1 2 | 14 14 | (-) 4690 | -0.015703 | | 7 1 2 1 | 2 2 1 2 | 8 15 | (-) 4709 | -0.016239 | | 7 1 2 1 | 3 2 1 2 | 9 15 | (-) 4710 | 0.005863 | | 7 1 2 1 | 4 2 1 2 | 10 15 | (-) 4711 | 0.007499 | | 6 1 3 1 | 1 1 1 2 | 15 14 | (-) 4691 | -0.005282 | | 6 1 3 1 | 2 1 1 2 | 16 14 | (+) 4692 | 0.006814 | | 6 1 3 1 | 2 1 1 2 | 16 14 | (-) 4692 | -0.009249 | | 6 1 3 1 | 3 1 1 2 | 17 14 | (+) 4693 | -0.007674 | | 6 1 3 1 | 3 1 1 2 | 17 14 | (-) 4693 | 0.009289 | | 6 1 3 1 | 4 1 1 2 | 18 14 | (-) 4694 | -0.004800 | | 6 1 3 1 | 1 2 1 2 | 15 15 | (-) 4716 | -0.020569 | | 6 1 3 1 | 2 2 1 2 | 16 15 | (-) 4717 | 0.010625 | | 6 1 3 1 | 3 2 1 2 | 17 15 | (-) 4718 | 0.005618 | | 6 1 3 1 | 4 2 1 2 | 18 15 | (-) 4719 | 0.009081 | | 6 1 3 1 | 5 2 1 2 | 19 15 | (-) 4720 | -0.006569 | | 8 2 1 2 | 1 7 1 1 | 1 33 | (-) 5152 | -0.006569 | | 7 2 2 2 | 2 5 1 1 | 8 31 | (+) 5109 | -0.005200 | | 7 2 2 2 | 2 5 1 1 | 8 31 | (-) 5109 | 0.005059 | | 7 2 2 2 | 3 5 1 1 | 9 31 | (-) 5110 | 0.006353 | | 7 2 2 2 | 4 5 1 1 | 10 31 | (+) 5111 | -0.005844 | | 7 2 2 2 | 4 5 1 1 | 10 31 | (-) 5111 | 0.005487 | | 7 2 2 2 | 2 6 1 1 | 8 32 | (+) 5134 | 0.011354 | | 7 2 2 2 | 2 6 1 1 | 8 32 | (-) 5134 | -0.016239 | | 7 2 2 2 | 3 6 1 1 | 9 32 | (-) 5135 | 0.005863 | | 7 2 2 2 | 4 6 1 1 | 10 32 | (+) 5136 | -0.007155 | | 7 2 2 2 | 4 6 1 1 | 10 32 | (-) 5136 | 0.007499 | | 6 2 3 2 | 6 5 1 1 | 20 31 | (+) 5121 | 0.016313 | | 6 2 3 2 | 6 5 1 1 | 20 31 | (-) 5121 | -0.020525 | | 6 2 3 2 | 7 5 1 1 | 21 31 | (+) 5122 | 0.011498 | | 6 2 3 2 | 7 5 1 1 | 21 31 | (-) 5122 | -0.015703 | | 6 2 3 2 | 8 5 1 1 | 22 31 | (-) 5123 | 0.005282 | | 6 2 3 2 | 1 6 1 1 | 15 32 | (-) 5141 | -0.019021 | | 6 2 3 2 | 2 6 1 1 | 16 32 | (-) 5142 | 0.007343 | | 6 2 3 2 | 3 6 1 1 | 17 32 | (-) 5143 | 0.007417 | | 6 2 3 2 | 8 6 1 1 | 22 32 | (-) 5148 | -0.020569 | | 4 2 5 2 | 1 5 1 1 | 23 31 | (+) 5124 | 0.006814 | | 4 2 5 2 | 1 5 1 1 | 23 31 | (-) 5124 | -0.009249 | | 4 2 5 2 | 2 5 1 1 | 24 31 | (+) 5125 | -0.007674 | | 4 2 5 2 | 2 5 1 1 | 24 31 | (-) 5125 | 0.009289 | | 4 2 5 2 | 3 5 1 1 | 25 31 | (-) 5126 | -0.004800 | | 4 2 5 2 | 1 6 1 1 | 23 32 | (-) 5149 | 0.010625 | | 4 2 5 2 | 2 6 1 1 | 24 32 | (-) 5150 | -0.005618 | | 4 2 5 2 | 3 6 1 1 | 25 32 | (-) 5151 | 0.009081 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9886 Printed all single excitations greater than 0.198817 Printed all double excitations greater than 0.004343 ******************************************************************************* ******************************************************************************* * * * * * SUMMARY OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* Total SCF energy: -105.9216706147 Total MP2 energy: -106.2156351379 Total CC2 energy: -106.2165873355 +=============================================================================+ | sym. | Exci. | CC2 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1Ag | 1 | 0.6927114 | 18.84964 | 152032.582 | 96.93 | | ^1Ag | 2 | 0.7144524 | 19.44124 | 156804.174 | 96.82 | | ^1Ag | 3 | 0.8022810 | 21.83118 | 176080.323 | 95.99 | +-----------------------------------------------------------------------------+ | ^3Ag | 1 | 0.6020283 | 16.38202 | 132129.947 | 99.51 | | ^3Ag | 2 | 0.6867042 | 18.68617 | 150714.155 | 98.77 | | ^3Ag | 3 | 0.7834120 | 21.31772 | 171939.055 | 98.73 | +-----------------------------------------------------------------------------+ | ^1B3u | 1 | 0.6496897 | 17.67896 | 142590.409 | 97.18 | | ^1B3u | 2 | 0.6725138 | 18.30003 | 147599.725 | 96.45 | | ^1B3u | 3 | 1.0583112 | 28.79811 | 232272.455 | 96.67 | +-----------------------------------------------------------------------------+ | ^3B3u | 1 | 0.5683932 | 15.46677 | 124747.897 | 99.40 | | ^3B3u | 2 | 0.6616102 | 18.00333 | 145206.647 | 98.91 | | ^3B3u | 3 | 1.0355753 | 28.17944 | 227282.511 | 98.98 | +-----------------------------------------------------------------------------+ | ^1B2u | 1 | 0.6496897 | 17.67896 | 142590.409 | 97.18 | | ^1B2u | 2 | 0.6725138 | 18.30003 | 147599.725 | 96.45 | | ^1B2u | 3 | 1.0583112 | 28.79811 | 232272.455 | 96.67 | +-----------------------------------------------------------------------------+ | ^3B2u | 1 | 0.5683932 | 15.46677 | 124747.897 | 99.40 | | ^3B2u | 2 | 0.6616102 | 18.00333 | 145206.647 | 98.91 | | ^3B2u | 3 | 1.0355753 | 28.17944 | 227282.511 | 98.98 | +-----------------------------------------------------------------------------+ | ^1B1g | 1 | 1.0459651 | 28.46216 | 229562.795 | 96.80 | | ^1B1g | 2 | 1.0502341 | 28.57832 | 230499.739 | 96.89 | | ^1B1g | 3 | 1.2159268 | 33.08705 | 266865.080 | 97.12 | +-----------------------------------------------------------------------------+ | ^3B1g | 1 | 1.0331039 | 28.11219 | 226740.096 | 98.98 | | ^3B1g | 2 | 1.0515629 | 28.61448 | 230791.384 | 98.89 | | ^3B1g | 3 | 1.2035743 | 32.75092 | 264154.018 | 99.19 | +-----------------------------------------------------------------------------+ | ^1B1u | 1 | 0.6600467 | 17.96078 | 144863.510 | 97.05 | | ^1B1u | 2 | 0.7010949 | 19.07776 | 153872.541 | 96.14 | | ^1B1u | 3 | 0.7748034 | 21.08347 | 170049.700 | 96.53 | +-----------------------------------------------------------------------------+ | ^3B1u | 1 | 0.5947734 | 16.18461 | 130537.676 | 99.52 | | ^3B1u | 2 | 0.6878651 | 18.71776 | 150968.949 | 98.97 | | ^3B1u | 3 | 0.7638743 | 20.78608 | 167651.023 | 98.79 | +-----------------------------------------------------------------------------+ | ^1B2g | 1 | 0.6240464 | 16.98117 | 136962.347 | 96.96 | | ^1B2g | 2 | 0.6588600 | 17.92849 | 144603.054 | 96.90 | | ^1B2g | 3 | 1.1011866 | 29.96481 | 241682.532 | 96.04 | +-----------------------------------------------------------------------------+ | ^3B2g | 1 | 0.5948866 | 16.18769 | 130562.514 | 99.25 | | ^3B2g | 2 | 0.6435474 | 17.51181 | 141242.322 | 99.11 | | ^3B2g | 3 | 1.0775066 | 29.32044 | 236485.351 | 98.86 | +-----------------------------------------------------------------------------+ | ^1B3g | 1 | 0.6240464 | 16.98117 | 136962.347 | 96.96 | | ^1B3g | 2 | 0.6588600 | 17.92849 | 144603.054 | 96.90 | | ^1B3g | 3 | 1.1011866 | 29.96481 | 241682.532 | 96.04 | +-----------------------------------------------------------------------------+ | ^3B3g | 1 | 0.5948866 | 16.18769 | 130562.514 | 99.25 | | ^3B3g | 2 | 0.6435474 | 17.51181 | 141242.322 | 99.11 | | ^3B3g | 3 | 1.0775066 | 29.32044 | 236485.351 | 98.86 | +-----------------------------------------------------------------------------+ | ^1Au | 1 | 1.0159423 | 27.64520 | 222973.565 | 97.20 | | ^1Au | 2 | 1.0164422 | 27.65880 | 223083.277 | 96.95 | | ^1Au | 3 | 1.1925961 | 32.45219 | 261744.586 | 97.69 | +-----------------------------------------------------------------------------+ | ^3Au | 1 | 0.9922369 | 27.00014 | 217770.824 | 99.13 | | ^3Au | 2 | 1.0165968 | 27.66301 | 223117.208 | 98.95 | | ^3Au | 3 | 1.1738157 | 31.94115 | 257622.770 | 99.37 | +=============================================================================+ Total energies in Hartree: 1 ^1Ag -105.5238759143 2 ^1Ag -105.5021349423 3 ^1Ag -105.4143063440 1 ^3Ag -105.6145589933 2 ^3Ag -105.5298831130 3 ^3Ag -105.4331753490 1 ^1B3u -105.5668976209 2 ^1B3u -105.5440734970 3 ^1B3u -105.1582761492 1 ^3B3u -105.6481940887 2 ^3B3u -105.5549771658 3 ^3B3u -105.1810120091 1 ^1B2u -105.5668976207 2 ^1B2u -105.5440734971 3 ^1B2u -105.1582761496 1 ^3B2u -105.6481940887 2 ^3B2u -105.5549771657 3 ^3B2u -105.1810120093 1 ^1B1g -105.1706222684 2 ^1B1g -105.1663532381 3 ^1B1g -105.0006605514 1 ^3B1g -105.1834834326 2 ^3B1g -105.1650244086 3 ^3B1g -105.0130130619 1 ^1B1u -105.5565406135 2 ^1B1u -105.5154924475 3 ^1B1u -105.4417838862 1 ^3B1u -105.6218139166 2 ^3B1u -105.5287221857 3 ^3B1u -105.4527130625 1 ^1B2g -105.5925409582 2 ^1B2g -105.5577273365 3 ^1B2g -105.1154006860 1 ^3B2g -105.6217007429 2 ^3B2g -105.5730399593 3 ^3B2g -105.1390807824 1 ^1B3g -105.5925409580 2 ^1B3g -105.5577273365 3 ^1B3g -105.1154006863 1 ^3B3g -105.6217007428 2 ^3B3g -105.5730399592 3 ^3B3g -105.1390807824 1 ^1Au -105.2006450121 2 ^1Au -105.2001451288 3 ^1Au -105.0239912417 1 ^3Au -105.2243504459 2 ^3Au -105.1999905262 3 ^3Au -105.0427716143 Total SCF energy: -105.9216706147 Total RSTAR energy: -106.2165873355 Total CCSD energy: -106.2284803502 +=============================================================================+ | sym. | Exci. | CCSD Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1Ag | 1 | 0.6927760 | 18.85139 | 152046.759 | 96.25 | | ^1Ag | 2 | 0.7124983 | 19.38807 | 156375.306 | 95.98 | | ^1Ag | 3 | 0.8031827 | 21.85571 | 176278.234 | 95.37 | +-----------------------------------------------------------------------------+ | ^3Ag | 1 | 0.6011039 | 16.35687 | 131927.051 | 99.39 | | ^3Ag | 2 | 0.6872924 | 18.70218 | 150843.244 | 98.64 | | ^3Ag | 3 | 0.7843184 | 21.34239 | 172137.996 | 98.63 | +-----------------------------------------------------------------------------+ | ^1B3u | 1 | 0.6474205 | 17.61721 | 142092.371 | 96.19 | | ^1B3u | 2 | 0.6707206 | 18.25124 | 147206.156 | 95.77 | | ^1B3u | 3 | 1.0555417 | 28.72275 | 231664.622 | 95.69 | +-----------------------------------------------------------------------------+ | ^3B3u | 1 | 0.5672195 | 15.43483 | 124490.291 | 99.24 | | ^3B3u | 2 | 0.6592370 | 17.93875 | 144685.807 | 98.73 | | ^3B3u | 3 | 1.0330204 | 28.10992 | 226721.770 | 98.74 | +-----------------------------------------------------------------------------+ | ^1B2u | 1 | 0.6474205 | 17.61721 | 142092.371 | 96.19 | | ^1B2u | 2 | 0.6707206 | 18.25124 | 147206.156 | 95.77 | | ^1B2u | 3 | 1.0555417 | 28.72275 | 231664.622 | 95.69 | +-----------------------------------------------------------------------------+ | ^3B2u | 1 | 0.5672195 | 15.43483 | 124490.291 | 99.24 | | ^3B2u | 2 | 0.6592370 | 17.93875 | 144685.807 | 98.73 | | ^3B2u | 3 | 1.0330204 | 28.10992 | 226721.770 | 98.74 | +-----------------------------------------------------------------------------+ | ^1B1g | 1 | 1.0421589 | 28.35859 | 228727.432 | 96.00 | | ^1B1g | 2 | 1.0453868 | 28.44642 | 229435.888 | 95.93 | | ^1B1g | 3 | 1.2039915 | 32.76227 | 264245.585 | 93.41 | +-----------------------------------------------------------------------------+ | ^3B1g | 1 | 1.0288487 | 27.99640 | 225806.180 | 98.77 | | ^3B1g | 2 | 1.0468571 | 28.48643 | 229758.583 | 98.67 | | ^3B1g | 3 | 1.1954479 | 32.52979 | 262370.485 | 98.78 | +-----------------------------------------------------------------------------+ | ^1B1u | 1 | 0.6574323 | 17.88964 | 144289.702 | 95.87 | | ^1B1u | 2 | 0.7003917 | 19.05863 | 153718.203 | 95.29 | | ^1B1u | 3 | 0.7760081 | 21.11625 | 170314.085 | 95.78 | +-----------------------------------------------------------------------------+ | ^3B1u | 1 | 0.5939469 | 16.16212 | 130356.269 | 99.40 | | ^3B1u | 2 | 0.6872536 | 18.70112 | 150834.737 | 98.82 | | ^3B1u | 3 | 0.7656303 | 20.83386 | 168036.430 | 98.67 | +-----------------------------------------------------------------------------+ | ^1B2g | 1 | 0.6208277 | 16.89358 | 136255.940 | 95.93 | | ^1B2g | 2 | 0.6585505 | 17.92007 | 144535.132 | 96.26 | | ^1B2g | 3 | 1.0995670 | 29.92074 | 241327.060 | 94.87 | +-----------------------------------------------------------------------------+ | ^3B2g | 1 | 0.5931843 | 16.14136 | 130188.894 | 99.11 | | ^3B2g | 2 | 0.6418395 | 17.46534 | 140867.487 | 98.91 | | ^3B2g | 3 | 1.0745976 | 29.24129 | 235846.900 | 98.51 | +-----------------------------------------------------------------------------+ | ^1B3g | 1 | 0.6208277 | 16.89358 | 136255.940 | 95.93 | | ^1B3g | 2 | 0.6585505 | 17.92007 | 144535.132 | 96.26 | | ^1B3g | 3 | 1.0995670 | 29.92074 | 241327.060 | 94.87 | +-----------------------------------------------------------------------------+ | ^3B3g | 1 | 0.5931843 | 16.14136 | 130188.894 | 99.11 | | ^3B3g | 2 | 0.6418395 | 17.46534 | 140867.487 | 98.91 | | ^3B3g | 3 | 1.0745976 | 29.24129 | 235846.900 | 98.51 | +-----------------------------------------------------------------------------+ | ^1Au | 1 | 1.0124952 | 27.55140 | 222217.017 | 95.85 | | ^1Au | 2 | 1.0145016 | 27.60599 | 222657.362 | 96.74 | | ^1Au | 3 | 1.1849962 | 32.24539 | 260076.609 | 95.56 | +-----------------------------------------------------------------------------+ | ^3Au | 1 | 0.9909300 | 26.96458 | 217484.001 | 99.06 | | ^3Au | 2 | 1.0119764 | 27.53728 | 222103.155 | 98.67 | | ^3Au | 3 | 1.1655550 | 31.71636 | 255809.744 | 98.56 | +=============================================================================+ Total energies in Hartree: 1 ^1Ag -105.5357043363 2 ^1Ag -105.5159820224 3 ^1Ag -105.4252976129 1 ^3Ag -105.6273764695 2 ^3Ag -105.5411879516 3 ^3Ag -105.4441619224 1 ^1B3u -105.5810598654 2 ^1B3u -105.5577597469 3 ^1B3u -105.1729386585 1 ^3B3u -105.6612608418 2 ^3B3u -105.5692433013 3 ^3B3u -105.1954599495 1 ^1B2u -105.5810598653 2 ^1B2u -105.5577597468 3 ^1B2u -105.1729386584 1 ^3B2u -105.6612608418 2 ^3B2u -105.5692433011 3 ^3B2u -105.1954599494 1 ^1B1g -105.1863214769 2 ^1B1g -105.1830935140 3 ^1B1g -105.0244888640 1 ^3B1g -105.1996316808 2 ^3B1g -105.1816232086 3 ^3B1g -105.0330324505 1 ^1B1u -105.5710480900 2 ^1B1u -105.5280886780 3 ^1B1u -105.4524722738 1 ^3B1u -105.6345334827 2 ^3B1u -105.5412267160 3 ^3B1u -105.4628500339 1 ^1B2g -105.6076526031 2 ^1B2g -105.5699298259 3 ^1B2g -105.1289133487 1 ^3B2g -105.6352960980 2 ^3B2g -105.5866408491 3 ^3B2g -105.1538827962 1 ^1B3g -105.6076526030 2 ^1B3g -105.5699298259 3 ^1B3g -105.1289133486 1 ^3B3g -105.6352960980 2 ^3B3g -105.5866408490 3 ^3B3g -105.1538827962 1 ^1Au -105.2159851105 2 ^1Au -105.2139787522 3 ^1Au -105.0434841166 1 ^3Au -105.2375503221 2 ^3Au -105.2165039080 3 ^3Au -105.0629253858 Total SCF energy: -105.9216706147 Total RSTAR energy: -106.2284803502 Total CC3 energy: -106.2359766887 +=============================================================================+ | sym. | Exci. | CC3 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1Ag | 1 | 0.6922092 | 18.83597 | 151922.353 | 95.45 | | ^1Ag | 2 | 0.7106936 | 19.33896 | 155979.221 | 95.12 | | ^1Ag | 3 | 0.8014520 | 21.80862 | 175898.378 | 94.20 | +-----------------------------------------------------------------------------+ | ^3Ag | 1 | 0.6018309 | 16.37665 | 132086.618 | 99.28 | | ^3Ag | 2 | 0.6865727 | 18.68259 | 150685.287 | 98.28 | | ^3Ag | 3 | 0.7832741 | 21.31397 | 171908.797 | 98.27 | +-----------------------------------------------------------------------------+ | ^1B3u | 1 | 0.6476433 | 17.62327 | 142141.269 | 95.50 | | ^1B3u | 2 | 0.6698488 | 18.22751 | 147014.816 | 94.77 | | ^1B3u | 3 | 1.0531883 | 28.65871 | 231148.105 | 94.44 | +-----------------------------------------------------------------------------+ | ^3B3u | 1 | 0.5682982 | 15.46418 | 124727.047 | 99.12 | | ^3B3u | 2 | 0.6588266 | 17.92758 | 144595.717 | 98.43 | | ^3B3u | 3 | 1.0312830 | 28.06264 | 226340.460 | 98.29 | +-----------------------------------------------------------------------------+ | ^1B2u | 1 | 0.6476433 | 17.62327 | 142141.269 | 95.50 | | ^1B2u | 2 | 0.6698488 | 18.22751 | 147014.816 | 94.77 | | ^1B2u | 3 | 1.0531883 | 28.65871 | 231148.105 | 94.44 | +-----------------------------------------------------------------------------+ | ^3B2u | 1 | 0.5682982 | 15.46418 | 124727.047 | 99.12 | | ^3B2u | 2 | 0.6588266 | 17.92758 | 144595.717 | 98.43 | | ^3B2u | 3 | 1.0312830 | 28.06264 | 226340.460 | 98.29 | +-----------------------------------------------------------------------------+ | ^1B1g | 1 | 1.0403419 | 28.30914 | 228328.646 | 94.90 | | ^1B1g | 2 | 1.0437157 | 28.40095 | 229069.107 | 94.78 | | ^1B1g | 3 | 1.1912621 | 32.41589 | 261451.805 | 59.05 | +-----------------------------------------------------------------------------+ | ^3B1g | 1 | 1.0276365 | 27.96341 | 225540.134 | 98.40 | | ^3B1g | 2 | 1.0451486 | 28.43994 | 229383.595 | 98.25 | | ^3B1g | 3 | 1.1942167 | 32.49629 | 262100.269 | 98.14 | +-----------------------------------------------------------------------------+ | ^1B1u | 1 | 0.6566492 | 17.86833 | 144117.847 | 95.13 | | ^1B1u | 2 | 0.6991513 | 19.02487 | 153445.965 | 94.23 | | ^1B1u | 3 | 0.7752364 | 21.09526 | 170144.722 | 94.79 | +-----------------------------------------------------------------------------+ | ^3B1u | 1 | 0.5946829 | 16.18215 | 130517.814 | 99.29 | | ^3B1u | 2 | 0.6873394 | 18.70346 | 150853.552 | 98.53 | | ^3B1u | 3 | 0.7648973 | 20.81391 | 167875.557 | 98.34 | +-----------------------------------------------------------------------------+ | ^1B2g | 1 | 0.6209597 | 16.89717 | 136284.893 | 95.21 | | ^1B2g | 2 | 0.6581807 | 17.91001 | 144453.969 | 95.42 | | ^1B2g | 3 | 1.0959455 | 29.82219 | 240532.227 | 92.92 | +-----------------------------------------------------------------------------+ | ^3B2g | 1 | 0.5936712 | 16.15462 | 130295.768 | 98.94 | | ^3B2g | 2 | 0.6419911 | 17.46947 | 140900.757 | 98.68 | | ^3B2g | 3 | 1.0709602 | 29.14231 | 235048.585 | 97.80 | +-----------------------------------------------------------------------------+ | ^1B3g | 1 | 0.6209597 | 16.89717 | 136284.893 | 95.21 | | ^1B3g | 2 | 0.6581807 | 17.91001 | 144453.969 | 95.42 | | ^1B3g | 3 | 1.0959455 | 29.82219 | 240532.227 | 92.92 | +-----------------------------------------------------------------------------+ | ^3B3g | 1 | 0.5936712 | 16.15462 | 130295.768 | 98.94 | | ^3B3g | 2 | 0.6419911 | 17.46947 | 140900.757 | 98.68 | | ^3B3g | 3 | 1.0709602 | 29.14231 | 235048.585 | 97.80 | +-----------------------------------------------------------------------------+ | ^1Au | 1 | 1.0107754 | 27.50460 | 221839.566 | 94.68 | | ^1Au | 2 | 1.0134740 | 27.57803 | 222431.825 | 95.98 | | ^1Au | 3 | 1.1831528 | 32.19522 | 259672.016 | 92.66 | +-----------------------------------------------------------------------------+ | ^3Au | 1 | 0.9908336 | 26.96195 | 217462.839 | 98.82 | | ^3Au | 2 | 1.0100538 | 27.48496 | 221681.185 | 98.25 | | ^3Au | 3 | 1.1601775 | 31.57004 | 254629.531 | 94.47 | +=============================================================================+ Total energies in Hartree: 1 ^1Ag -105.5437675074 2 ^1Ag -105.5252830576 3 ^1Ag -105.4345247010 1 ^3Ag -105.6341457701 2 ^3Ag -105.5494039965 3 ^3Ag -105.4527025694 1 ^1B3u -105.5883334089 2 ^1B3u -105.5661278933 3 ^1B3u -105.1827884184 1 ^3B3u -105.6676784415 2 ^3B3u -105.5771501192 3 ^3B3u -105.2046936624 1 ^1B2u -105.5883334089 2 ^1B2u -105.5661278933 3 ^1B2u -105.1827884184 1 ^3B2u -105.6676784415 2 ^3B2u -105.5771501193 3 ^3B2u -105.2046936624 1 ^1B1g -105.1956348222 2 ^1B1g -105.1922610335 3 ^1B1g -105.0447146000 1 ^3B1g -105.2083402160 2 ^3B1g -105.1908281172 3 ^3B1g -105.0417599816 1 ^1B1u -105.5793274579 2 ^1B1u -105.5368254211 3 ^1B1u -105.4607402884 1 ^3B1u -105.6412937668 2 ^3B1u -105.5486373253 3 ^3B1u -105.4710793644 1 ^1B2g -105.6150170226 2 ^1B2g -105.5777959720 3 ^1B2g -105.1400312109 1 ^3B2g -105.6423054820 2 ^3B2g -105.5939855984 3 ^3B2g -105.1650165256 1 ^1B3g -105.6150170226 2 ^1B3g -105.5777959720 3 ^1B3g -105.1400312110 1 ^3B3g -105.6423054820 2 ^3B3g -105.5939855984 3 ^3B3g -105.1650165256 1 ^1Au -105.2252012425 2 ^1Au -105.2225027155 3 ^1Au -105.0528239177 1 ^3Au -105.2451430815 2 ^3Au -105.2259228822 3 ^3Au -105.0757991709 1 a.u. = 27.21138 eV. 1 a.u. = 219474.62934 cm-1. ******************************************************************************* ******************************************************************************* * * * * * END OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* CPU and wall time for CC : 4731.160 1013.872 Date and time (Linux) : Wed Oct 9 09:34:15 2019 Host name : nazare014.cluster .-------------------------------------. | End of Coupled Cluster Section (CC) | `-------------------------------------' Total CPU time used in DALTON: 1 hour 18 minutes 52 seconds Total wall time used in DALTON: 16 minutes 54 seconds Date and time (Linux) : Wed Oct 9 09:34:15 2019 Host name : nazare014.cluster