************************************************************************ *************** 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 10:01:27 2019 Host name : nazare073.cluster * Work memory size : 6400000000 = 47.684 gigabytes. * Directories for basis set searches: 1) /home/CEISAM/jacquemin-d/TITOU/F2/DZ-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-pVDZ N2/Scan Dalton Run w/o symmetry AtomTypes=1 Charge=0 Cartesian Charge=9.0 Atoms=2 F 0.0000000 0.0000000000 0.000 F 0.00000000 0.0000000000 2.200 ******************************************************************* *********** Output from DALTON general input processing *********** ******************************************************************* -------------------------------------------------------------------------------- Overall default print level: 0 Print level for DALTON.STAT: 1 HERMIT 1- and 2-electron integral sections will be executed "Old" integral transformation used (limited to max 255 basis functions) Wave function sections will be executed (SIRIUS module) -------------------------------------------------------------------------------- **************************************************************************** *************** Output of molecule and basis set information *************** **************************************************************************** The two title cards from your ".mol" input: ------------------------------------------------------------------------ 1: N2/Scan 2: Dalton Run w/o symmetry ------------------------------------------------------------------------ Atomic type no. 1 -------------------- Nuclear charge: 9.00000 Number of symmetry independent centers: 2 Number of basis sets to read; 2 Basis set file used for this atomic type with Z = 9 : "/home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis/cc-pVDZ" 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 ---------------------------- 9 : 0.00000000 0.00000000 1.10000000 Isotope 1 The following elements were found: X Y Z SYMGRP: Point group information ------------------------------- @ Full point group is: D(oo,h) @ Represented as: D2h @ * The irrep name for each symmetry: 1: Ag 2: B3u 3: B2u 4: B1g 5: B1u 6: B2g 7: B3g 8: Au * The point group was generated by: Reflection in the yz-plane Reflection in the xz-plane Reflection in the xy-plane * Group multiplication table | E C2z C2y C2x i Oxy Oxz Oyz -----+---------------------------------------- E | E C2z C2y C2x i Oxy Oxz Oyz C2z | C2z E C2x C2y Oxy i Oyz Oxz C2y | C2y C2x E C2z Oxz Oyz i Oxy C2x | C2x C2y C2z E Oyz Oxz Oxy i i | i Oxy Oxz Oyz E C2z C2y C2x Oxy | Oxy i Oyz Oxz C2z E C2x C2y Oxz | Oxz Oyz i Oxy C2y C2x E C2z Oyz | Oyz Oxz Oxy i C2x C2y C2z E * Character table | E C2z C2y C2x i Oxy Oxz Oyz -----+---------------------------------------- Ag | 1 1 1 1 1 1 1 1 B3u | 1 -1 -1 1 -1 1 1 -1 B2u | 1 -1 1 -1 -1 1 -1 1 B1g | 1 1 -1 -1 1 1 -1 -1 B1u | 1 1 -1 -1 -1 -1 1 1 B2g | 1 -1 1 -1 1 -1 1 -1 B3g | 1 -1 -1 1 1 -1 -1 1 Au | 1 1 1 1 -1 -1 -1 -1 * Direct product table | Ag B3u B2u B1g B1u B2g B3g Au -----+---------------------------------------- Ag | Ag B3u B2u B1g B1u B2g B3g Au B3u | B3u Ag B1g B2u B2g B1u Au B3g B2u | B2u B1g Ag B3u B3g Au B1u B2g B1g | B1g B2u B3u Ag Au B3g B2g B1u B1u | B1u B2g B3g Au Ag B3u B2u B1g B2g | B2g B1u Au B3g B3u Ag B1g B2u B3g | B3g Au B1u B2g B2u B1g Ag B3u Au | Au B3g B2g B1u B1g B2u B3u Ag Isotopic Masses --------------- F _1 18.998403 F _2 18.998403 Total mass: 37.996806 amu Natural abundance: 100.000 % 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-pVDZ" from the basis set library. label atoms charge prim cont basis ---------------------------------------------------------------------- F 2 9.0000 27 15 [9s4p1d|3s2p1d] ---------------------------------------------------------------------- total: 2 18.0000 54 30 ---------------------------------------------------------------------- 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 F / 1 : 1 x 0.0000000000 2 y 0.0000000000 3 z 1.1000000000 F / 2 : 4 x 0.0000000000 5 y 0.0000000000 6 z -1.1000000000 Symmetry Coordinates -------------------- Number of coordinates in each symmetry: 1 1 1 0 1 1 1 0 Symmetry Ag ( 1) 1 F z [ 3 - 6 ]/2 Symmetry B3u ( 2) 2 F x [ 1 + 4 ]/2 Symmetry B2u ( 3) 3 F y [ 2 + 5 ]/2 Symmetry B1u ( 5) 4 F z [ 3 + 6 ]/2 Symmetry B2g ( 6) 5 F x [ 1 - 4 ]/2 Symmetry B3g ( 7) 6 F y [ 2 - 5 ]/2 Interatomic separations (in Angstrom): -------------------------------------- F _1 F _2 ------ ------ F _1: 0.000000 F _2: 1.164190 0.000000 Max interatomic separation is 1.1642 Angstrom ( 2.2000 Bohr) between atoms 2 and 1, "F _2" and "F _1". Min YX interatomic separation is 1.1642 Angstrom ( 2.2000 Bohr) Bond distances (Angstrom): -------------------------- atom 1 atom 2 distance ------ ------ -------- bond distance: F _2 F _1 1.164190 Principal moments of inertia (u*A**2) and principal axes -------------------------------------------------------- IA 0.000000 0.000000 0.000000 1.000000 IB 12.874629 0.000000 1.000000 0.000000 IC 12.874629 1.000000 0.000000 0.000000 Rotational constants -------------------- @ The molecule is linear. B = 39253.87 MHz ( 1.309368 cm-1) @ Nuclear repulsion energy : 36.818181818182 Hartree Symmetry Orbitals ----------------- Number of orbitals in each symmetry: 8 3 3 1 8 3 3 1 Symmetry Ag ( 1) 1 F s 1 + 2 2 F s 3 + 4 3 F s 5 + 6 4 F pz 11 - 12 5 F pz 17 - 18 6 F dxx 19 + 20 7 F dyy 25 + 26 8 F dzz 29 + 30 Symmetry B3u( 2) 9 F px 7 + 8 10 F px 13 + 14 11 F dxz 23 - 24 Symmetry B2u( 3) 12 F py 9 + 10 13 F py 15 + 16 14 F dyz 27 - 28 Symmetry B1g( 4) 15 F dxy 21 + 22 Symmetry B1u( 5) 16 F s 1 - 2 17 F s 3 - 4 18 F s 5 - 6 19 F pz 11 + 12 20 F pz 17 + 18 21 F dxx 19 - 20 22 F dyy 25 - 26 23 F dzz 29 - 30 Symmetry B2g( 6) 24 F px 7 - 8 25 F px 13 - 14 26 F dxz 23 + 24 Symmetry B3g( 7) 27 F py 9 - 10 28 F py 15 - 16 29 F dyz 27 + 28 Symmetry Au ( 8) 30 F dxy 21 - 22 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: 15467 ( 14.3% ) HERMIT - Megabytes written: 0.179 Total CPU time used in HERMIT: 0.05 seconds Total wall time used in HERMIT: 0.03 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 -26.391465 -1.938391 -0.768459 Huckel EHT eigenvalues for symmetry : 2 -0.840192 Huckel EHT eigenvalues for symmetry : 3 -0.840192 Huckel EHT eigenvalues for symmetry : 5 -26.392756 -1.391026 -0.488304 Huckel EHT eigenvalues for symmetry : 6 -0.619808 Huckel EHT eigenvalues for symmetry : 7 -0.619808 ********************************************************************** *SIRIUS* a direct, restricted step, second order MCSCF program * ********************************************************************** Date and time (Linux) : Wed Oct 9 10:01:27 2019 Host name : nazare073.cluster Title lines from ".mol" input file: N2/Scan Dalton Run w/o symmetry Print level on unit LUPRI = 2 is 0 Print level on unit LUW4 = 2 is 5 @ (Integral direct) CC calculation. @ This is a combination run starting with @ a restricted, closed shell Hartree-Fock calculation Initial molecular orbitals are obtained according to ".MOSTART EHT " input option Wave function specification ============================ For the specification of the Coupled Cluster: see later. @ Wave function type --- CC --- @ Number of closed shell electrons 18 @ 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 30 | 8 3 3 1 8 3 3 1 @ Number of basis functions 30 | 8 3 3 1 8 3 3 1 ** Automatic occupation of RHF orbitals ** -- Initial occupation of symmetries is determined from extended Huckel guess. -- Initial occupation of symmetries is : @ Occupied SCF orbitals 9 | 3 1 1 0 2 1 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 18 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 -198.430936762 2.69D+00 -1.98D+02 3 1 1 0 2 1 1 0 Virial theorem: -V/T = 1.999909 @ MULPOP F _1 0.00; F _2 0.00; 1 Level shift: doubly occupied orbital energies shifted by -2.00D-01 ----------------------------------------------------------------------------- @ 2 -198.635677476 5.05D-01 -2.05D-01 3 1 1 0 2 1 1 0 Virial theorem: -V/T = 1.992935 @ MULPOP F _1 -0.00; F _2 -0.00; 2 Level shift: doubly occupied orbital energies shifted by -5.00D-02 ----------------------------------------------------------------------------- @ 3 -198.646174122 1.33D-01 -1.05D-02 3 1 1 0 2 1 1 0 Virial theorem: -V/T = 1.997284 @ MULPOP F _1 -0.00; F _2 -0.00; 3 Level shift: doubly occupied orbital energies shifted by -2.50D-02 ----------------------------------------------------------------------------- @ 4 -198.647034322 3.40D-02 -8.60D-04 3 1 1 0 2 1 1 0 Virial theorem: -V/T = 1.995835 @ MULPOP F _1 -0.00; F _2 -0.00; 4 Level shift: doubly occupied orbital energies shifted by -1.25D-02 ----------------------------------------------------------------------------- @ 5 -198.647094994 4.39D-03 -6.07D-05 3 1 1 0 2 1 1 0 Virial theorem: -V/T = 1.996089 @ MULPOP F _1 0.00; F _2 0.00; ----------------------------------------------------------------------------- @ 6 -198.647096073 4.82D-04 -1.08D-06 3 1 1 0 2 1 1 0 Virial theorem: -V/T = 1.996064 @ MULPOP F _1 -0.00; F _2 -0.00; ----------------------------------------------------------------------------- @ 7 -198.647096090 4.24D-05 -1.64D-08 3 1 1 0 2 1 1 0 Virial theorem: -V/T = 1.996065 @ MULPOP F _1 0.00; F _2 0.00; ----------------------------------------------------------------------------- @ 8 -198.647096090 3.39D-06 -1.23D-10 3 1 1 0 2 1 1 0 Virial theorem: -V/T = 1.996065 @ MULPOP F _1 -0.00; F _2 -0.00; ----------------------------------------------------------------------------- @ 9 -198.647096090 4.01D-07 -6.82D-13 3 1 1 0 2 1 1 0 @ *** DIIS converged in 9 iterations ! @ Converged SCF energy, gradient: -198.647096089773 4.01D-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 : 18 Orbital occupations : 3 1 1 0 2 1 1 0 Sym Hartree-Fock orbital energies 1 Ag -26.39998202 -1.95645832 -0.84776410 1.47783323 1.58620492 3.77334203 3.77585457 7.48440628 2 B3u -0.88426175 1.34770902 3.35209363 3 B2u -0.88426175 1.34770902 3.35209363 4 B1g 3.77334203 5 B1u -26.39946987 -1.41544373 0.37535507 1.30402431 2.29699818 4.00170297 5.50063200 8.27545085 6 B2g -0.59633372 1.49138246 4.62871595 7 B3g -0.59633372 1.49138246 4.62871595 8 Au 4.00170297 E(LUMO) : 0.37535507 au (symmetry 5) - E(HOMO) : -0.59633372 au (symmetry 7) ------------------------------------------ gap : 0.97168879 au --- Writing SIRIFC interface file CPU and wall time for SCF : 0.024 0.006 .-----------------------------------. | --- Final results from SIRIUS --- | `-----------------------------------' @ Spin multiplicity: 1 @ Spatial symmetry: 1 ( irrep Ag in D2h ) @ Total charge of molecule: 0 @ Final HF energy: -198.647096089773 @ Nuclear repulsion: 36.818181818182 @ Electronic energy: -235.465277907955 @ Final gradient norm: 0.000000400680 Date and time (Linux) : Wed Oct 9 10:01:27 2019 Host name : nazare073.cluster INFO: Sorry, plot of MOs with Molden is only implemented for spherical GTOs File label for MO orbitals: 9Oct19 FOCKDIIS (Only coefficients > 0.0100 are printed.) Molecular orbitals for symmetry species 1 (Ag ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 F :s 0.7075 -0.0020 -0.0043 -0.2368 -0.3023 0.0000 0.1221 2 F :s 0.0031 0.6425 0.2098 -1.0790 -1.2470 0.0000 0.6385 3 F :s -0.0008 -0.0752 0.1280 1.4745 1.4222 0.0000 -0.4802 4 F :pz -0.0016 -0.1955 0.6715 -0.6939 0.5790 -0.0000 -0.4216 5 F :pz 0.0012 0.0479 -0.0515 0.9159 -0.7718 -0.0000 0.4037 6 F :dxx -0.0005 -0.0029 0.0034 -0.0687 -0.0430 -0.3503 0.1704 7 F :dyy -0.0005 -0.0029 0.0034 -0.0687 -0.0430 0.3503 0.1704 8 F :dzz -0.0007 0.0174 -0.0258 -0.0423 -0.1717 -0.0000 -0.3738 Orbital 8 1 F :s 0.3649 2 F :s 2.7729 3 F :s -0.8586 4 F :pz 0.0223 5 F :pz -0.0557 6 F :dxx -0.5963 7 F :dyy -0.5963 8 F :dzz -0.4877 Molecular orbitals for symmetry species 2 (B3u) ------------------------------------------------ Orbital 1 2 3 1 F :px 0.6744 -0.9596 0.0442 2 F :px -0.0286 1.0666 0.0342 3 F :dxz -0.0233 0.0136 0.6675 Molecular orbitals for symmetry species 3 (B2u) ------------------------------------------------ Orbital 1 2 3 1 F :py 0.6744 -0.9596 0.0442 2 F :py -0.0286 1.0666 0.0342 3 F :dyz -0.0233 0.0136 0.6675 Molecular orbitals for symmetry species 4 (B1g) ------------------------------------------------ Orbital 1 1 F :dxy 0.7005 Molecular orbitals for symmetry species 5 (B1u) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 F :s 0.7075 0.0018 0.0057 0.0091 0.5697 0.0000 0.2170 2 F :s 0.0027 0.7208 -0.3276 0.1615 2.2060 0.0000 0.5878 3 F :s -0.0020 0.0574 -0.5667 0.6245 -4.2781 -0.0000 -1.9904 4 F :pz -0.0013 0.1482 0.7008 0.9260 -0.1087 0.0000 0.2098 5 F :pz 0.0017 -0.0395 0.5439 -1.7145 1.4585 0.0000 0.8969 6 F :dxx -0.0004 0.0012 -0.0014 0.0003 0.0915 0.3569 0.3154 7 F :dyy -0.0004 0.0012 -0.0014 0.0003 0.0915 -0.3569 0.3154 8 F :dzz -0.0004 -0.0057 0.0118 0.0392 0.1215 0.0000 -0.4773 Orbital 8 1 F :s 0.3074 2 F :s 2.6262 3 F :s 0.1191 4 F :pz 0.1093 5 F :pz -0.5045 6 F :dxx -0.6032 7 F :dyy -0.6032 8 F :dzz -0.6620 Molecular orbitals for symmetry species 6 (B2g) ------------------------------------------------ Orbital 1 2 3 1 F :px 0.7597 -0.9079 0.0622 2 F :px 0.0340 1.4157 -0.2417 3 F :dxz 0.0012 0.0215 0.7707 Molecular orbitals for symmetry species 7 (B3g) ------------------------------------------------ Orbital 1 2 3 1 F :py 0.7597 -0.9079 0.0622 2 F :py 0.0340 1.4157 -0.2417 3 F :dyz 0.0012 0.0215 0.7707 Molecular orbitals for symmetry species 8 (Au ) ------------------------------------------------ Orbital 1 1 F :dxy 0.7139 Total CPU time used in SIRIUS : 0.05 seconds Total wall time used in SIRIUS : 0.01 seconds Date and time (Linux) : Wed Oct 9 10:01:27 2019 Host name : nazare073.cluster NOTE: 1 informational messages have been issued. Check output, result, and error files for "INFO". .---------------------------------------. | End of Wave Function Section (SIRIUS) | `---------------------------------------' .------------------------------------------. | Starting in Coupled Cluster Section (CC) | `------------------------------------------' ******************************************************************************* ******************************************************************************* * * * * * START OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* I am freezing! Freezing HF-orbital 1 of symmetry 1 and with orbital energy -26.4000 Freezing HF-orbital 16 of symmetry 5 and with orbital energy -26.3995 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 : 24 Number of t2 amplitudes : 1517 Total number of amplitudes in ccsd : 1541 Iter. 1: Coupled cluster MP2 energy : -199.0183680149547172 Iter. 1: Coupled cluster CC2 energy : -199.0183606762204533 Iter. 2: Coupled cluster CC2 energy : -199.0204044702594786 Iter. 3: Coupled cluster CC2 energy : -199.0205676995030046 Iter. 4: Coupled cluster CC2 energy : -199.0205630460238524 Iter. 5: Coupled cluster CC2 energy : -199.0205623425026999 Iter. 6: Coupled cluster CC2 energy : -199.0205629847047533 Iter. 7: Coupled cluster CC2 energy : -199.0205629694530671 Iter. 8: Coupled cluster CC2 energy : -199.0205629671105214 CC2 energy converged to within 0.10D-07 is -199.020562967111 Final 2-norm of the CC vector function: 5.79846127D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -198.6470960898 Total MP2 energy: -199.0183680150 Total CC2 energy: -199.0205629671 +--------------------------------------------+ ! 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: 1541 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 15 Start vector guessed from diagonal ... selected element no.619 Start vector guessed from diagonal ... selected element no.415 SYMMETRY CLASS NR. 1 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.1859354147 32.2709442169 2 1.5365923382 41.8128044879 3 1.6103070768 43.8186845641 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -197.834627552436672 @@ 1 2 -197.483970628944519 @@ 1 3 -197.410255890264864 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 32.2709 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.3691 % Double Excitation Contribution : 4.6309 % ||T1||/||T2|| : 4.5381 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 5 | 1 1 | 15 | | 0.966625 | +-----------------------------------------------------------------------------+ | 5 5 1 1 | 1 1 2 1 | 7 1 | 768 | 0.059254 | | 5 5 1 1 | 1 1 2 2 | 7 7 | 774 | 0.110447 | | 5 5 1 1 | 2 1 2 2 | 8 7 | 781 | 0.046648 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9758 Printed all single excitations greater than 0.195314 Printed all double excitations greater than 0.043039 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 41.8128 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9653 % Double Excitation Contribution : 2.0347 % ||T1||/||T2|| : 6.9387 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 6 | 1 1 | 21 | | 0.677919 | | 7 7 | 1 1 | 23 | | -0.677919 | +-----------------------------------------------------------------------------+ | 6 5 2 1 | 1 1 1 2 | 13 7 | 831 | 0.044417 | | 7 5 3 1 | 1 1 1 2 | 15 7 | 858 | -0.044417 | | 2 5 6 1 | 1 1 1 2 | 22 7 | 984 | -0.033833 | | 3 5 7 1 | 1 1 1 2 | 24 7 | 1029 | 0.033833 | | 3 6 7 2 | 1 1 1 1 | 24 13 | 1035 | -0.030098 | | 2 7 6 3 | 1 1 1 1 | 22 15 | 992 | 0.030098 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9629 Printed all single excitations greater than 0.197955 Printed all double excitations greater than 0.028529 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 43.8187 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.3693 % Double Excitation Contribution : 5.6307 % ||T1||/||T2|| : 4.0939 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 11 | | 0.381348 | | 3 3 | 1 1 | 13 | | 0.381348 | | 6 6 | 1 1 | 21 | | -0.565738 | | 7 7 | 1 1 | 23 | | -0.565738 | +-----------------------------------------------------------------------------+ | 6 5 2 1 | 1 1 1 2 | 13 7 | 831 | -0.072802 | | 7 5 3 1 | 1 1 1 2 | 15 7 | 858 | -0.072802 | | 2 5 6 1 | 1 1 1 2 | 22 7 | 984 | 0.085309 | | 3 5 7 1 | 1 1 1 2 | 24 7 | 1029 | 0.085309 | | 3 2 7 6 | 1 1 1 1 | 24 22 | 1044 | -0.076965 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9808 Printed all single excitations greater than 0.194288 Printed all double excitations greater than 0.047458 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 3058 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 15 Start vector guessed from diagonal ... selected element no. 23 Start vector guessed from diagonal ... selected element no. 21 SYMMETRY CLASS NR. 1 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.0875092612 29.5926323385 2 1.3978796202 38.0382394236 3 1.4731105563 40.0853773300 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -197.933053705905991 @@ 1 2 -197.622683346946303 @@ 1 3 -197.547452410856181 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 29.5926 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1133 % Double Excitation Contribution (+/-): 0.2132 % / 0.6736 % ||T1||/||T2|| : 10.5723 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 5 | 1 1 | 15 | | 0.978268 | +-----------------------------------------------------------------------------+ | 5 5 1 1 | 1 1 2 1 | 7 1 | (-) 768 | 0.031181 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9788 Printed all single excitations greater than 0.199111 Printed all double excitations greater than 0.018833 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 38.0382 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.7407 % Double Excitation Contribution (+/-): 0.0976 % / 0.1617 % ||T1||/||T2|| : 19.6124 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 11 | | 0.372002 | | 3 3 | 1 1 | 13 | | 0.372002 | | 6 6 | 1 1 | 21 | | 0.577867 | | 7 7 | 1 1 | 23 | | 0.577867 | +-----------------------------------------------------------------------------+ | 6 5 2 1 | 1 1 1 2 | 13 7 | (+) 831 | 0.011233 | | 6 5 2 1 | 1 1 1 2 | 13 7 | (-) 831 | -0.011286 | | 7 5 3 1 | 1 1 1 2 | 15 7 | (+) 858 | 0.011233 | | 7 5 3 1 | 1 1 1 2 | 15 7 | (-) 858 | -0.011286 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9722 Printed all single excitations greater than 0.199741 Printed all double excitations greater than 0.010184 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 40.0854 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.5946 % Double Excitation Contribution (+/-): 0.1293 % / 0.2761 % ||T1||/||T2|| : 15.6732 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 11 | | 0.317800 | | 3 3 | 1 1 | 13 | | -0.317800 | | 6 6 | 1 1 | 21 | | 0.629964 | | 7 7 | 1 1 | 23 | | -0.629964 | +-----------------------------------------------------------------------------+ | 6 5 2 1 | 1 1 1 2 | 13 7 | (+) 831 | 0.014983 | | 6 5 2 1 | 1 1 1 2 | 13 7 | (-) 831 | -0.015446 | | 7 5 3 1 | 1 1 1 2 | 15 7 | (+) 858 | -0.014983 | | 7 5 3 1 | 1 1 1 2 | 15 7 | (-) 858 | 0.015446 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9983 Printed all single excitations greater than 0.199594 Printed all double excitations greater than 0.012735 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1368 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 13 Start vector guessed from diagonal ... selected element no. 14 Start vector guessed from diagonal ... selected element no. 3 SYMMETRY CLASS NR. 2 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3751148758 10.2073950072 2 1.3166589077 35.8281114110 3 1.6972429173 46.1843291199 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -198.645448091348442 @@ 2 2 -197.703904059406938 @@ 2 3 -197.323320049825469 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.2074 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.5199 % Double Excitation Contribution : 2.4801 % ||T1||/||T2|| : 6.2707 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 6 | 1 1 | 13 | | 0.979029 | +-----------------------------------------------------------------------------+ | 5 5 2 1 | 2 6 1 1 | 6 6 | 766 | -0.040728 | | 5 5 2 1 | 4 1 1 2 | 8 7 | 787 | -0.039444 | | 5 5 2 1 | 6 1 1 2 | 10 7 | 789 | -0.038706 | | 2 5 5 1 | 1 6 1 1 | 12 6 | 772 | 0.080128 | | 2 5 5 1 | 2 6 1 1 | 13 6 | 773 | 0.037282 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9854 Printed all single excitations greater than 0.197504 Printed all double excitations greater than 0.031496 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 35.8281 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.1601 % Double Excitation Contribution : 3.8399 % ||T1||/||T2|| : 5.0043 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 6 | 2 1 | 14 | | 0.967582 | +-----------------------------------------------------------------------------+ | 1 5 2 5 | 5 2 1 1 | 9 16 | 294 | 0.041036 | | 1 5 2 5 | 1 3 1 1 | 5 17 | 309 | 0.048216 | | 1 5 2 5 | 3 3 1 1 | 7 17 | 311 | 0.043311 | | 1 5 6 1 | 5 1 1 2 | 18 7 | 797 | 0.067037 | | 1 5 6 1 | 1 2 1 2 | 14 8 | 812 | -0.040308 | | 5 1 2 5 | 5 2 1 1 | 9 18 | 997 | 0.075062 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9767 Printed all single excitations greater than 0.196123 Printed all double excitations greater than 0.039191 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 46.1843 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8075 % Double Excitation Contribution : 2.1925 % ||T1||/||T2|| : 6.6791 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 | 3 | | 0.986720 | +-----------------------------------------------------------------------------+ | 1 5 6 1 | 2 4 1 1 | 15 4 | 737 | 0.029886 | | 4 5 7 1 | 1 3 1 1 | 19 3 | 722 | -0.064839 | | 1 7 6 3 | 3 1 1 1 | 16 15 | 947 | 0.062010 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9912 Printed all single excitations greater than 0.197795 Printed all double excitations greater than 0.029614 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 2717 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 13 Start vector guessed from diagonal ... selected element no. 14 Start vector guessed from diagonal ... selected element no. 3 SYMMETRY CLASS NR. 2 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3116247616 8.4797411173 2 1.2887826587 35.0695600887 3 1.6712789494 45.4778136138 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -198.708938205508304 @@ 2 2 -197.731780308423765 @@ 2 3 -197.349284017724273 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.4797 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2387 % Double Excitation Contribution (+/-): 0.2063 % / 0.5551 % ||T1||/||T2|| : 11.4171 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 6 | 1 1 | 13 | | 0.986191 | +-----------------------------------------------------------------------------+ | 5 5 6 5 | 2 2 1 1 | 14 16 | (+) 299 | 0.018612 | | 7 4 6 2 | 1 1 1 1 | 8 5 | (+) 508 | 0.017774 | | 5 5 2 1 | 4 1 1 2 | 8 7 | (-) 787 | 0.024953 | | 5 5 2 1 | 6 1 1 2 | 10 7 | (-) 789 | 0.018948 | | 2 5 5 1 | 1 6 1 1 | 12 6 | (-) 772 | -0.035773 | | 2 5 5 1 | 2 6 1 1 | 13 6 | (-) 773 | -0.017975 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9878 Printed all single excitations greater than 0.199237 Printed all double excitations greater than 0.017451 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 35.0696 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7604 % Double Excitation Contribution (+/-): 0.3945 % / 0.8450 % ||T1||/||T2|| : 8.9260 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 6 | 2 1 | 14 | | 0.970027 | +-----------------------------------------------------------------------------+ | 1 5 6 1 | 5 1 1 2 | 18 7 | (+) 797 | 0.035040 | | 1 5 6 1 | 5 1 1 2 | 18 7 | (-) 797 | -0.031916 | | 5 1 2 5 | 5 2 1 1 | 9 18 | (-) 997 | -0.034565 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9718 Printed all single excitations greater than 0.198757 Printed all double excitations greater than 0.022267 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 45.4778 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2683 % Double Excitation Contribution (+/-): 0.2193 % / 0.5123 % ||T1||/||T2|| : 11.6480 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 | 3 | | 0.965791 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 2 4 1 1 | 6 4 | (+) 63 | -0.021216 | | 6 1 5 1 | 2 4 1 1 | 12 4 | (+) 69 | -0.018678 | | 4 5 7 1 | 1 3 1 1 | 19 3 | (-) 722 | 0.025983 | | 1 7 6 3 | 3 1 1 1 | 16 15 | (-) 947 | -0.026110 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9669 Printed all single excitations greater than 0.199267 Printed all double excitations greater than 0.017107 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1368 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 14 Start vector guessed from diagonal ... selected element no. 15 Start vector guessed from diagonal ... selected element no. 3 SYMMETRY CLASS NR. 3 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3751148758 10.2073950072 2 1.3166589077 35.8281114110 3 1.6972429173 46.1843291199 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -198.645448091348442 @@ 3 2 -197.703904059406938 @@ 3 3 -197.323320049825497 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.2074 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.5199 % Double Excitation Contribution : 2.4801 % ||T1||/||T2|| : 6.2707 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 7 | 1 1 | 14 | | 0.979029 | +-----------------------------------------------------------------------------+ | 3 5 5 1 | 1 1 1 2 | 12 7 | 791 | -0.040728 | | 4 5 6 1 | 1 2 1 2 | 14 8 | 812 | -0.038706 | | 1 5 7 1 | 4 1 1 2 | 18 7 | 797 | 0.080128 | | 1 5 7 1 | 5 1 1 2 | 19 7 | 798 | 0.037282 | | 1 5 7 1 | 2 2 1 2 | 16 8 | 814 | -0.039444 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9854 Printed all single excitations greater than 0.197504 Printed all double excitations greater than 0.031496 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 35.8281 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.1601 % Double Excitation Contribution : 3.8399 % ||T1||/||T2|| : 5.0043 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 7 | 2 1 | 15 | | 0.967582 | +-----------------------------------------------------------------------------+ | 1 5 3 5 | 5 4 1 1 | 10 18 | 333 | 0.043311 | | 7 5 5 5 | 2 4 1 1 | 12 18 | 335 | 0.048216 | | 5 5 7 5 | 1 3 1 1 | 14 17 | 318 | 0.041036 | | 7 5 1 1 | 1 4 2 2 | 3 10 | 839 | -0.040308 | | 8 5 2 1 | 1 3 1 2 | 5 9 | 822 | 0.067037 | | 1 1 7 5 | 1 3 1 1 | 15 19 | 1022 | 0.075062 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9767 Printed all single excitations greater than 0.196123 Printed all double excitations greater than 0.039191 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 46.1843 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8075 % Double Excitation Contribution : 2.1925 % ||T1||/||T2|| : 6.6791 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 | 3 | | 0.986720 | +-----------------------------------------------------------------------------+ | 1 5 7 1 | 5 3 1 1 | 19 3 | 722 | -0.064839 | | 1 5 7 1 | 3 4 1 1 | 17 4 | 739 | 0.029886 | | 1 7 7 3 | 2 1 1 1 | 16 15 | 947 | 0.062010 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9912 Printed all single excitations greater than 0.197795 Printed all double excitations greater than 0.029614 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 2717 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 14 Start vector guessed from diagonal ... selected element no. 15 Start vector guessed from diagonal ... selected element no. 3 SYMMETRY CLASS NR. 3 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3116247616 8.4797411173 2 1.2887826587 35.0695600887 3 1.6712789494 45.4778136138 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -198.708938205508304 @@ 3 2 -197.731780308423765 @@ 3 3 -197.349284017724273 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.4797 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2387 % Double Excitation Contribution (+/-): 0.2063 % / 0.5551 % ||T1||/||T2|| : 11.4171 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 7 | 1 1 | 14 | | 0.986191 | +-----------------------------------------------------------------------------+ | 3 5 1 5 | 2 4 1 1 | 2 18 | (+) 325 | 0.018612 | | 4 1 1 2 | 1 5 1 1 | 1 9 | (+) 545 | 0.017774 | | 4 5 6 1 | 1 2 1 2 | 14 8 | (-) 812 | 0.018948 | | 1 5 7 1 | 4 1 1 2 | 18 7 | (-) 797 | -0.035773 | | 1 5 7 1 | 5 1 1 2 | 19 7 | (-) 798 | -0.017975 | | 1 5 7 1 | 2 2 1 2 | 16 8 | (-) 814 | 0.024953 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9878 Printed all single excitations greater than 0.199237 Printed all double excitations greater than 0.017451 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 35.0696 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7604 % Double Excitation Contribution (+/-): 0.3945 % / 0.8450 % ||T1||/||T2|| : 8.9260 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 7 | 2 1 | 15 | | 0.970027 | +-----------------------------------------------------------------------------+ | 8 5 2 1 | 1 3 1 2 | 5 9 | (+) 822 | 0.035040 | | 8 5 2 1 | 1 3 1 2 | 5 9 | (-) 822 | -0.031916 | | 1 1 7 5 | 1 3 1 1 | 15 19 | (-) 1022 | -0.034565 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9718 Printed all single excitations greater than 0.198757 Printed all double excitations greater than 0.022267 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 45.4778 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2683 % Double Excitation Contribution (+/-): 0.2193 % / 0.5123 % ||T1||/||T2|| : 11.6480 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 | 3 | | 0.965791 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 1 4 1 1 | 6 4 | (+) 63 | -0.021216 | | 5 1 7 1 | 1 4 1 1 | 14 4 | (+) 71 | -0.018678 | | 1 5 7 1 | 5 3 1 1 | 19 3 | (-) 722 | 0.025983 | | 1 7 7 3 | 2 1 1 1 | 16 15 | (-) 947 | -0.026110 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9669 Printed all single excitations greater than 0.199267 Printed all double excitations greater than 0.017107 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1272 Converging for 3 roots. Start vector guessed from diagonal ... selected element no.271 Start vector guessed from diagonal ... selected element no. 8 Start vector guessed from diagonal ... selected element no. 10 SYMMETRY CLASS NR. 4 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.5247149004 41.4896029649 2 1.5365921895 41.8128004413 3 1.6545365505 45.0222297658 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -197.495848066730531 @@ 4 2 -197.483970777654520 @@ 4 3 -197.366026416585498 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 41.4896 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3081 % Double Excitation Contribution : 1.6919 % ||T1||/||T2|| : 7.6227 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 | 5 | | 0.223072 | | 3 2 | 1 1 | 3 | | -0.223072 | | 6 7 | 1 1 | 10 | | 0.664646 | | 7 6 | 1 1 | 8 | | -0.664646 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 1 6 2 1 | 2 6 | 1043 | -0.040140 | | 3 5 6 1 | 1 4 1 2 | 8 10 | 1093 | 0.040140 | | 6 1 3 5 | 2 1 1 1 | 6 17 | 1168 | 0.027566 | | 8 2 1 6 | 1 1 1 1 | 1 22 | 1218 | -0.027566 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9939 Printed all single excitations greater than 0.198301 Printed all double excitations greater than 0.026015 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 41.8128 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.6490 % Double Excitation Contribution : 2.3510 % ||T1||/||T2|| : 6.4448 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 7 | 1 1 | 10 | | 0.676825 | | 7 6 | 1 1 | 8 | | 0.676825 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 2 1 1 | 13 14 | 260 | 0.055548 | | 8 5 1 1 | 1 6 2 1 | 2 6 | 1043 | 0.044346 | | 3 5 6 1 | 1 4 1 2 | 8 10 | 1093 | 0.044346 | | 6 1 3 5 | 2 1 1 1 | 6 17 | 1168 | -0.033784 | | 8 2 1 6 | 1 1 1 1 | 1 22 | 1218 | -0.033784 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9620 Printed all single excitations greater than 0.197635 Printed all double excitations greater than 0.030666 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 45.0222 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.7789 % Double Excitation Contribution : 5.2211 % ||T1||/||T2|| : 4.2607 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 | 5 | | -0.659798 | | 3 2 | 1 1 | 3 | | 0.659798 | | 6 7 | 1 1 | 10 | | 0.196305 | | 7 6 | 1 1 | 8 | | -0.196305 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 1 6 2 1 | 2 6 | 1043 | -0.059006 | | 3 5 6 1 | 1 4 1 2 | 8 10 | 1093 | 0.059006 | | 6 1 3 5 | 2 1 1 1 | 6 17 | 1168 | 0.089300 | | 8 2 1 6 | 1 1 1 1 | 1 22 | 1218 | -0.089300 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9852 Printed all single excitations greater than 0.194709 Printed all double excitations greater than 0.045699 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 2533 Converging for 3 roots. Start vector guessed from diagonal ... selected element no.*** Start vector guessed from diagonal ... selected element no. 8 Start vector guessed from diagonal ... selected element no. 10 SYMMETRY CLASS NR. 4 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.4731111105 40.0853924118 2 1.5250207458 41.4979254415 3 1.6393875281 44.6100038962 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -197.547451856608916 @@ 4 2 -197.495542221332585 @@ 4 3 -197.381175439007677 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 40.0854 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.5946 % Double Excitation Contribution (+/-): 0.1293 % / 0.2761 % ||T1||/||T2|| : 15.6734 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 | 5 | | 0.317799 | | 3 2 | 1 1 | 3 | | 0.317799 | | 6 7 | 1 1 | 10 | | 0.629964 | | 7 6 | 1 1 | 8 | | 0.629964 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 1 6 2 1 | 2 6 | (+) 1043 | 0.014983 | | 8 5 1 1 | 1 6 2 1 | 2 6 | (-) 1043 | -0.015445 | | 3 5 6 1 | 1 4 1 2 | 8 10 | (+) 1093 | 0.014983 | | 3 5 6 1 | 1 4 1 2 | 8 10 | (-) 1093 | -0.015445 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9983 Printed all single excitations greater than 0.199594 Printed all double excitations greater than 0.012735 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 41.4979 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2666 % Double Excitation Contribution (+/-): 0.2263 % / 0.5071 % ||T1||/||T2|| : 11.6339 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 | 5 | | -0.223063 | | 3 2 | 1 1 | 3 | | 0.223063 | | 6 7 | 1 1 | 10 | | -0.668242 | | 7 6 | 1 1 | 8 | | 0.668242 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 2 1 1 | 13 14 | (-) 260 | 0.026664 | | 8 5 1 1 | 1 6 2 1 | 2 6 | (+) 1043 | 0.019525 | | 8 5 1 1 | 1 6 2 1 | 2 6 | (-) 1043 | -0.020223 | | 3 5 6 1 | 1 4 1 2 | 8 10 | (+) 1093 | -0.019525 | | 3 5 6 1 | 1 4 1 2 | 8 10 | (-) 1093 | 0.020223 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9974 Printed all single excitations greater than 0.199265 Printed all double excitations greater than 0.017128 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 44.6100 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.5876 % Double Excitation Contribution (+/-): 0.9480 % / 1.4644 % ||T1||/||T2|| : 6.3602 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 | 5 | | -0.631117 | | 3 2 | 1 1 | 3 | | -0.631117 | | 6 7 | 1 1 | 10 | | 0.299249 | | 7 6 | 1 1 | 8 | | 0.299249 | +-----------------------------------------------------------------------------+ | 8 2 6 1 | 1 1 1 2 | 13 3 | (+) 51 | 0.043797 | | 3 5 1 6 | 1 2 2 1 | 3 14 | (+) 250 | 0.043797 | | 8 5 1 1 | 1 6 2 1 | 2 6 | (+) 1043 | 0.031105 | | 8 5 1 1 | 1 6 2 1 | 2 6 | (-) 1043 | -0.032746 | | 3 5 6 1 | 1 4 1 2 | 8 10 | (+) 1093 | 0.031105 | | 3 5 6 1 | 1 4 1 2 | 8 10 | (-) 1093 | -0.032746 | | 6 1 3 5 | 2 1 1 1 | 6 17 | (-) 1168 | 0.046816 | | 8 2 1 6 | 1 1 1 1 | 1 22 | (-) 1218 | 0.046816 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9940 Printed all single excitations greater than 0.197573 Printed all double excitations greater than 0.031064 ******************************************************************************* -------------------------- Symmetry class Nr.: 5 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1468 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 7 Start vector guessed from diagonal ... selected element no. 24 Start vector guessed from diagonal ... selected element no. 22 SYMMETRY CLASS NR. 5 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.8196225777 22.3030648690 2 1.3788543742 37.5205361446 3 1.4725665639 40.0705745440 Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -198.200940389407037 @@ 5 2 -197.641708592958139 @@ 5 3 -197.547996403248874 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 22.3031 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.4386 % Double Excitation Contribution : 2.5614 % ||T1||/||T2|| : 6.1678 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 1 | 1 2 | 7 | | 0.957289 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 3 2 2 2 | 9 7 | 159 | 0.092717 | | 5 1 1 1 | 2 3 2 2 | 8 8 | 183 | 0.043577 | | 3 1 7 1 | 1 2 1 2 | 24 7 | 174 | 0.034607 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9634 Printed all single excitations greater than 0.197422 Printed all double excitations greater than 0.032008 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 37.5205 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.4714 % Double Excitation Contribution : 2.5286 % ||T1||/||T2|| : 6.2087 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 6 | 1 1 | 22 | | -0.695321 | | 3 7 | 1 1 | 24 | | 0.695321 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 5 2 1 2 | 5 7 | 155 | -0.052188 | | 5 1 1 1 | 1 2 2 2 | 7 7 | 157 | 0.052188 | | 7 1 3 1 | 1 2 1 2 | 15 7 | 165 | 0.039290 | | 1 1 5 1 | 1 2 1 2 | 17 7 | 167 | -0.039290 | | 7 6 3 6 | 1 1 1 1 | 15 21 | 515 | 0.044221 | | 7 7 3 7 | 1 1 1 1 | 15 23 | 565 | -0.044221 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9896 Printed all single excitations greater than 0.197455 Printed all double excitations greater than 0.031803 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 40.0706 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.9052 % Double Excitation Contribution : 4.0948 % ||T1||/||T2|| : 4.8395 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 6 | 1 1 | 22 | | 0.580931 | | 3 7 | 1 1 | 24 | | 0.580931 | | 5 1 | 1 1 | 1 | | -0.333193 | | 5 1 | 2 2 | 8 | | 0.375465 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 5 2 1 2 | 5 7 | 155 | 0.064442 | | 5 1 1 1 | 1 2 2 2 | 7 7 | 157 | 0.064442 | | 5 1 1 1 | 3 2 2 2 | 9 7 | 159 | -0.054445 | | 3 1 7 1 | 2 1 1 2 | 25 6 | 150 | 0.042488 | | 7 6 3 6 | 1 1 1 1 | 15 21 | 515 | -0.042030 | | 7 7 3 7 | 1 1 1 1 | 15 23 | 565 | -0.042030 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9714 Printed all single excitations greater than 0.195862 Printed all double excitations greater than 0.040471 ******************************************************************************* -------------------------- Symmetry class Nr.: 5 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 2911 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 7 Start vector guessed from diagonal ... selected element no. 24 Start vector guessed from diagonal ... selected element no. 22 SYMMETRY CLASS NR. 5 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5829551467 15.8630164739 2 1.2642647040 34.4023926041 3 1.3305286147 36.2055253382 Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -198.437607820417014 @@ 5 2 -197.756298263092560 @@ 5 3 -197.690034352364989 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.8630 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.5533 % Double Excitation Contribution (+/-): 0.1262 % / 0.3206 % ||T1||/||T2|| : 14.9278 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 1 | 1 2 | 7 | | 0.984662 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 1 1 2 1 | 7 1 | (-) 7 | 0.013870 | | 5 1 1 1 | 3 2 2 2 | 9 7 | (-) 159 | 0.015530 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9849 Printed all single excitations greater than 0.199553 Printed all double excitations greater than 0.013368 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 34.4024 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4041 % Double Excitation Contribution (+/-): 0.2300 % / 0.3658 % ||T1||/||T2|| : 12.9157 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 6 | 1 1 | 22 | | 0.666642 | | 3 7 | 1 1 | 24 | | 0.666642 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 5 2 1 2 | 5 7 | (-) 155 | 0.022383 | | 5 1 1 1 | 1 2 2 2 | 7 7 | (-) 157 | 0.022383 | | 6 1 1 2 | 1 1 2 1 | 3 5 | (+) 679 | -0.018401 | | 7 1 1 3 | 1 1 2 1 | 3 6 | (+) 1059 | -0.018401 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9437 Printed all single excitations greater than 0.199403 Printed all double excitations greater than 0.015439 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 36.2055 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1852 % Double Excitation Contribution (+/-): 0.3030 % / 0.5119 % ||T1||/||T2|| : 11.0328 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 6 | 1 1 | 22 | | 0.694584 | | 3 7 | 1 1 | 24 | | -0.694584 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 5 2 1 2 | 5 7 | (-) 155 | 0.023904 | | 5 1 1 1 | 1 2 2 2 | 7 7 | (-) 157 | -0.023904 | | 6 1 1 2 | 1 1 2 1 | 3 5 | (+) 679 | -0.022950 | | 7 1 1 3 | 1 1 2 1 | 3 6 | (+) 1059 | 0.022950 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9834 Printed all single excitations greater than 0.199183 Printed all double excitations greater than 0.018054 ******************************************************************************* -------------------------- Symmetry class Nr.: 6 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1368 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 5 Start vector guessed from diagonal ... selected element no. 14 Start vector guessed from diagonal ... selected element no. 15 SYMMETRY CLASS NR. 6 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.6381148819 17.3639892221 2 1.4948549230 40.6770716475 3 1.5766240863 42.9021237658 Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -198.382448085185928 @@ 6 2 -197.525708044125764 @@ 6 3 -197.443938880854830 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 17.3640 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.4001 % Double Excitation Contribution : 3.5999 % ||T1||/||T2|| : 5.1748 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 | 5 | | 0.973735 | +-----------------------------------------------------------------------------+ | 6 2 2 1 | 1 1 1 1 | 13 1 | 13 | -0.053687 | | 5 1 1 2 | 2 2 1 1 | 2 6 | 127 | 0.112265 | | 1 1 5 2 | 5 2 1 1 | 21 6 | 146 | 0.046071 | | 5 5 1 6 | 6 5 2 1 | 12 17 | 412 | -0.056403 | | 3 5 7 6 | 2 6 1 1 | 25 18 | 450 | -0.048390 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9855 Printed all single excitations greater than 0.196367 Printed all double excitations greater than 0.037947 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 40.6771 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7191 % Double Excitation Contribution : 2.2809 % ||T1||/||T2|| : 6.5454 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 6 | 1 1 | 14 | | 0.879969 | | 5 2 | 2 1 | 6 | | -0.411402 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 3 2 1 1 | 3 6 | 128 | 0.055658 | | 1 1 5 2 | 3 1 1 1 | 19 5 | 119 | 0.036412 | | 1 1 5 2 | 5 2 1 1 | 21 6 | 146 | 0.030375 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9741 Printed all single excitations greater than 0.197706 Printed all double excitations greater than 0.030205 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 42.9021 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.7170 % Double Excitation Contribution : 3.2830 % ||T1||/||T2|| : 5.4277 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 6 | 1 1 | 14 | | 0.249992 | | 1 6 | 2 1 | 15 | | 0.939348 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 2 2 1 1 | 2 6 | 127 | -0.050203 | | 1 1 5 2 | 4 1 1 1 | 20 5 | 120 | 0.069601 | | 5 5 1 6 | 5 5 1 1 | 5 17 | 405 | -0.052791 | | 5 5 1 6 | 6 5 2 1 | 12 17 | 412 | 0.043322 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9782 Printed all single excitations greater than 0.196690 Printed all double excitations greater than 0.036238 ******************************************************************************* -------------------------- Symmetry class Nr.: 6 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 2717 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 5 Start vector guessed from diagonal ... selected element no. 14 Start vector guessed from diagonal ... selected element no. 15 SYMMETRY CLASS NR. 6 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5868139492 15.9680198311 2 1.4435991825 39.2823320013 3 1.5550225964 42.3143173263 Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -198.433749017923475 @@ 6 2 -197.576963784571262 @@ 6 3 -197.465540370692793 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.9680 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0580 % Double Excitation Contribution (+/-): 0.2223 % / 0.7196 % ||T1||/||T2|| : 10.2547 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 | 5 | | 0.985429 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 2 2 1 1 | 2 6 | (-) 127 | 0.046709 | | 1 1 5 2 | 5 2 1 1 | 21 6 | (-) 146 | 0.021868 | | 5 5 1 6 | 6 5 2 1 | 12 17 | (-) 412 | -0.027706 | | 3 5 7 6 | 2 6 1 1 | 25 18 | (-) 450 | -0.023559 | | 7 5 2 7 | 2 1 1 1 | 4 14 | (+) 1287 | 0.021752 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9877 Printed all single excitations greater than 0.199056 Printed all double excitations greater than 0.019411 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 39.2823 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3616 % Double Excitation Contribution (+/-): 0.1887 % / 0.4497 % ||T1||/||T2|| : 12.4756 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 6 | 1 1 | 14 | | 0.879510 | | 5 2 | 2 1 | 6 | | -0.449282 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 3 2 1 1 | 3 6 | (-) 128 | 0.022073 | | 1 1 5 2 | 3 1 1 1 | 19 5 | (-) 119 | 0.016053 | | 5 1 2 1 | 3 1 1 2 | 7 6 | (+) 577 | -0.023092 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9883 Printed all single excitations greater than 0.199361 Printed all double excitations greater than 0.015980 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 42.3143 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9042 % Double Excitation Contribution (+/-): 0.3519 % / 0.7439 % ||T1||/||T2|| : 9.5004 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 6 | 2 1 | 15 | | 0.957683 | | 5 2 | 2 1 | 6 | | 0.217037 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 2 2 1 1 | 2 6 | (-) 127 | -0.030437 | | 1 1 5 2 | 4 1 1 1 | 20 5 | (-) 120 | 0.034071 | | 5 1 2 1 | 4 1 1 2 | 8 6 | (+) 578 | -0.035121 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9837 Printed all single excitations greater than 0.198901 Printed all double excitations greater than 0.020936 ******************************************************************************* -------------------------- Symmetry class Nr.: 7 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1368 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 6 Start vector guessed from diagonal ... selected element no. 15 Start vector guessed from diagonal ... selected element no. 16 SYMMETRY CLASS NR. 7 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.6381148819 17.3639892221 2 1.4948549230 40.6770716475 3 1.5766240863 42.9021237658 Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -198.382448085185928 @@ 7 2 -197.525708044125764 @@ 7 3 -197.443938880854830 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 17.3640 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.4001 % Double Excitation Contribution : 3.5999 % ||T1||/||T2|| : 5.1748 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 | 6 | | 0.973735 | +-----------------------------------------------------------------------------+ | 6 3 2 1 | 2 1 1 1 | 14 1 | 14 | -0.053687 | | 5 1 1 3 | 3 1 1 1 | 3 6 | 128 | 0.112265 | | 2 1 6 3 | 1 1 1 1 | 22 6 | 147 | 0.046071 | | 5 5 1 7 | 1 6 1 1 | 1 19 | 451 | -0.056403 | | 6 5 2 7 | 1 4 1 1 | 13 17 | 413 | -0.048390 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9855 Printed all single excitations greater than 0.196367 Printed all double excitations greater than 0.037947 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 40.6771 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7191 % Double Excitation Contribution : 2.2809 % ||T1||/||T2|| : 6.5454 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 7 | 1 1 | 15 | | 0.879969 | | 5 3 | 2 1 | 7 | | -0.411402 | +-----------------------------------------------------------------------------+ | 1 4 5 2 | 4 1 1 1 | 20 5 | 120 | 0.036412 | | 5 1 1 3 | 4 1 1 1 | 4 6 | 129 | 0.055658 | | 2 1 6 3 | 1 1 1 1 | 22 6 | 147 | 0.030375 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9741 Printed all single excitations greater than 0.197706 Printed all double excitations greater than 0.030205 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 42.9021 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.7170 % Double Excitation Contribution : 3.2830 % ||T1||/||T2|| : 5.4277 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 7 | 1 1 | 15 | | 0.249992 | | 1 7 | 2 1 | 16 | | 0.939348 | +-----------------------------------------------------------------------------+ | 1 4 5 2 | 5 1 1 1 | 21 5 | 121 | 0.069601 | | 5 1 1 3 | 3 1 1 1 | 3 6 | 128 | -0.050203 | | 5 5 1 7 | 1 6 1 1 | 1 19 | 451 | 0.043322 | | 1 5 5 7 | 3 5 1 1 | 19 18 | 444 | -0.052791 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9782 Printed all single excitations greater than 0.196690 Printed all double excitations greater than 0.036238 ******************************************************************************* -------------------------- Symmetry class Nr.: 7 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 2717 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 6 Start vector guessed from diagonal ... selected element no. 15 Start vector guessed from diagonal ... selected element no. 16 SYMMETRY CLASS NR. 7 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5868139492 15.9680198311 2 1.4435991825 39.2823320013 3 1.5550225964 42.3143173263 Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -198.433749017923475 @@ 7 2 -197.576963784571262 @@ 7 3 -197.465540370692793 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.9680 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0580 % Double Excitation Contribution (+/-): 0.2223 % / 0.7196 % ||T1||/||T2|| : 10.2547 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 | 6 | | 0.985429 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 3 1 1 1 | 3 6 | (-) 128 | 0.046709 | | 2 1 6 3 | 1 1 1 1 | 22 6 | (-) 147 | 0.021868 | | 5 5 1 7 | 1 6 1 1 | 1 19 | (-) 451 | -0.027706 | | 6 5 2 7 | 1 4 1 1 | 13 17 | (+) 413 | -0.021752 | | 6 5 2 7 | 1 4 1 1 | 13 17 | (-) 413 | -0.023559 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9877 Printed all single excitations greater than 0.199056 Printed all double excitations greater than 0.019411 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 39.2823 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3616 % Double Excitation Contribution (+/-): 0.1887 % / 0.4497 % ||T1||/||T2|| : 12.4756 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 7 | 1 1 | 15 | | 0.879510 | | 5 3 | 2 1 | 7 | | -0.449282 | +-----------------------------------------------------------------------------+ | 1 4 5 2 | 4 1 1 1 | 20 5 | (-) 120 | 0.016053 | | 5 1 1 3 | 4 1 1 1 | 4 6 | (-) 129 | 0.022073 | | 3 1 5 1 | 1 2 1 2 | 12 7 | (+) 810 | -0.023092 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9883 Printed all single excitations greater than 0.199361 Printed all double excitations greater than 0.015980 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 42.3143 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9042 % Double Excitation Contribution (+/-): 0.3519 % / 0.7439 % ||T1||/||T2|| : 9.5004 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 7 | 2 1 | 16 | | 0.957683 | | 5 3 | 2 1 | 7 | | 0.217037 | +-----------------------------------------------------------------------------+ | 1 4 5 2 | 5 1 1 1 | 21 5 | (-) 121 | 0.034071 | | 5 1 1 3 | 3 1 1 1 | 3 6 | (-) 128 | -0.030437 | | 3 1 5 1 | 2 2 1 2 | 13 7 | (+) 811 | -0.035121 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9837 Printed all single excitations greater than 0.198901 Printed all double excitations greater than 0.020936 ******************************************************************************* -------------------------- Symmetry class Nr.: 8 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1272 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 10 Start vector guessed from diagonal ... selected element no. 8 Start vector guessed from diagonal ... selected element no.755 SYMMETRY CLASS NR. 8 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.3714744284 37.3197176049 2 1.3788545772 37.5205416685 3 1.8073078448 49.1793481506 Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -197.649088538725209 @@ 8 2 -197.641708389959291 @@ 8 3 -197.213255122308482 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 37.3197 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.6187 % Double Excitation Contribution : 2.3813 % ||T1||/||T2|| : 6.4027 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 10 | | -0.694683 | | 3 6 | 1 1 | 8 | | 0.694683 | +-----------------------------------------------------------------------------+ | 5 3 1 2 | 1 2 1 1 | 1 4 | 76 | 0.038064 | | 1 3 5 2 | 3 1 1 1 | 19 3 | 69 | 0.051241 | | 1 3 5 2 | 5 1 1 1 | 21 3 | 71 | -0.051241 | | 3 3 7 2 | 1 1 1 1 | 24 3 | 74 | -0.038066 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9866 Printed all single excitations greater than 0.197604 Printed all double excitations greater than 0.030863 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 37.5205 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.4714 % Double Excitation Contribution : 2.5286 % ||T1||/||T2|| : 6.2087 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 10 | | 0.695315 | | 3 6 | 1 1 | 8 | | 0.695328 | +-----------------------------------------------------------------------------+ | 5 3 1 2 | 1 2 1 1 | 1 4 | 76 | -0.039289 | | 1 3 5 2 | 3 1 1 1 | 19 3 | 69 | 0.052185 | | 1 3 5 2 | 5 1 1 1 | 21 3 | 71 | 0.052185 | | 3 3 7 2 | 1 1 1 1 | 24 3 | 74 | -0.039291 | | 5 6 1 7 | 3 1 2 1 | 9 10 | 234 | -0.032797 | | 5 6 1 7 | 2 2 2 1 | 8 11 | 258 | -0.032796 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9888 Printed all single excitations greater than 0.197455 Printed all double excitations greater than 0.031803 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 49.1793 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.3249 % Double Excitation Contribution : 4.6751 % ||T1||/||T2|| : 4.5155 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 | 5 | | 0.689197 | | 7 2 | 1 1 | 3 | | -0.688769 | +-----------------------------------------------------------------------------+ | 5 3 1 2 | 1 2 1 1 | 1 4 | 76 | 0.080441 | | 1 3 5 2 | 3 1 1 1 | 19 3 | 69 | 0.056373 | | 1 3 5 2 | 5 1 1 1 | 21 3 | 71 | -0.056414 | | 3 3 7 2 | 1 1 1 1 | 24 3 | 74 | -0.080389 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9842 Printed all single excitations greater than 0.195269 Printed all double excitations greater than 0.043244 ******************************************************************************* -------------------------- Symmetry class Nr.: 8 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 2533 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 10 Start vector guessed from diagonal ... selected element no. 8 Start vector guessed from diagonal ... selected element no.*** SYMMETRY CLASS NR. 8 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.3305289293 36.2055338969 2 1.3719838541 37.3335797845 3 1.7846012772 48.5614710145 Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -197.690034037839183 @@ 8 2 -197.648579112984777 @@ 8 3 -197.235961689945185 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 36.2055 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1852 % Double Excitation Contribution (+/-): 0.3030 % / 0.5119 % ||T1||/||T2|| : 11.0329 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 10 | | 0.694584 | | 3 6 | 1 1 | 8 | | 0.694585 | +-----------------------------------------------------------------------------+ | 1 3 5 2 | 3 1 1 1 | 19 3 | (-) 69 | 0.023903 | | 1 3 5 2 | 5 1 1 1 | 21 3 | (-) 71 | 0.023903 | | 6 4 1 2 | 1 1 2 1 | 3 5 | (+) 354 | -0.022949 | | 7 1 1 2 | 1 2 2 1 | 3 6 | (+) 734 | -0.022949 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9834 Printed all single excitations greater than 0.199184 Printed all double excitations greater than 0.018054 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 37.3336 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0162 % Double Excitation Contribution (+/-): 0.3655 % / 0.6182 % ||T1||/||T2|| : 10.0323 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 10 | | 0.699679 | | 3 6 | 1 1 | 8 | | -0.699677 | +-----------------------------------------------------------------------------+ | 1 3 5 2 | 3 1 1 1 | 19 3 | (-) 69 | -0.025823 | | 1 3 5 2 | 5 1 1 1 | 21 3 | (-) 71 | 0.025824 | | 6 4 1 2 | 1 1 2 1 | 3 5 | (+) 354 | 0.024792 | | 7 1 1 2 | 1 2 2 1 | 3 6 | (+) 734 | -0.024792 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9908 Printed all single excitations greater than 0.199014 Printed all double excitations greater than 0.019837 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 48.5615 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9673 % Double Excitation Contribution (+/-): 0.7750 % / 1.2577 % ||T1||/||T2|| : 6.9423 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 | 5 | | -0.694374 | | 7 2 | 1 1 | 3 | | -0.694368 | +-----------------------------------------------------------------------------+ | 5 3 1 2 | 1 2 1 1 | 1 4 | (+) 76 | -0.038713 | | 5 3 1 2 | 1 2 1 1 | 1 4 | (-) 76 | -0.041664 | | 1 3 5 2 | 3 1 1 1 | 19 3 | (-) 69 | 0.030191 | | 1 3 5 2 | 5 1 1 1 | 21 3 | (-) 71 | 0.030193 | | 3 3 7 2 | 1 1 1 1 | 24 3 | (+) 74 | -0.038713 | | 3 3 7 2 | 1 1 1 1 | 24 3 | (-) 74 | -0.041663 | | 6 4 1 2 | 1 1 2 1 | 3 5 | (+) 354 | -0.028926 | | 7 1 1 2 | 1 2 2 1 | 3 6 | (+) 734 | -0.028928 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9871 Printed all single excitations greater than 0.197957 Printed all double excitations greater than 0.028515 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 24 Number of t2 amplitudes : 1517 Total number of amplitudes in ccsd : 1541 Iter. 1: Coupled cluster RSTAR energy : -199.0205629671105214 Iter. 1: Coupled cluster CCSD energy : -199.0209815035721874 Iter. 2: Coupled cluster CCSD energy : -199.0261994842134072 Iter. 3: Coupled cluster CCSD energy : -199.0264052575043934 Iter. 4: Coupled cluster CCSD energy : -199.0264702449376557 Iter. 5: Coupled cluster CCSD energy : -199.0264635215706335 Iter. 6: Coupled cluster CCSD energy : -199.0264539801390811 Iter. 7: Coupled cluster CCSD energy : -199.0264535879483958 Iter. 8: Coupled cluster CCSD energy : -199.0264534355999047 Iter. 9: Coupled cluster CCSD energy : -199.0264534368991747 CCSD energy converged to within 0.10D-07 is -199.026453436899 Final 2-norm of the CC vector function: 8.84467289D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -198.6470960898 Total RSTAR energy: -199.0205629671 Total CCSD energy: -199.0264534369 +--------------------------------------------+ ! 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: 1541 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 0.8827845495 24.0217895517 2 0.8929768508 24.2991361779 3 1.1583342252 31.5198776456 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -198.143668887376435 @@ 1 2 -198.133476586093593 @@ 1 3 -197.868119211695642 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 24.0218 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.3242 % Double Excitation Contribution : 99.6758 % ||T1||/||T2|| : 0.0570 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 6 | 1 1 | 21 | | -0.037893 | | 7 7 | 1 1 | 23 | | 0.037893 | +-----------------------------------------------------------------------------+ | 5 5 6 6 | 1 1 1 1 | 13 13 | 391 | -0.648880 | | 5 5 7 7 | 1 1 1 1 | 14 14 | 595 | 0.648880 | | 5 5 2 2 | 1 1 1 1 | 5 5 | 1086 | 0.223274 | | 5 5 3 3 | 1 1 1 1 | 6 6 | 1282 | -0.223274 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9719 Printed all single excitations greater than 0.011387 Printed all double excitations greater than 0.199676 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 24.2991 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 4.4859 % Double Excitation Contribution : 95.5141 % ||T1||/||T2|| : 0.2167 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 5 | 1 1 | 15 | | -0.202147 | +-----------------------------------------------------------------------------+ | 5 5 6 6 | 1 1 1 1 | 13 13 | 391 | 0.629885 | | 5 5 7 7 | 1 1 1 1 | 14 14 | 595 | 0.629885 | | 5 5 2 2 | 1 1 1 1 | 5 5 | 1086 | -0.226886 | | 5 5 3 3 | 1 1 1 1 | 6 6 | 1282 | -0.226886 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9682 Printed all single excitations greater than 0.042360 Printed all double excitations greater than 0.195463 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 31.5199 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.3332 % Double Excitation Contribution : 10.6668 % ||T1||/||T2|| : 2.8939 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 5 | 1 1 | 15 | | 0.935594 | +-----------------------------------------------------------------------------+ | 5 5 1 1 | 1 1 2 2 | 7 7 | 774 | 0.212360 | | 5 5 1 1 | 2 1 2 2 | 8 7 | 781 | 0.068210 | | 5 5 2 2 | 1 1 1 1 | 5 5 | 1086 | -0.100811 | | 5 5 3 3 | 1 1 1 1 | 6 6 | 1282 | -0.100811 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9723 Printed all single excitations greater than 0.189032 Printed all double excitations greater than 0.065320 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 3058 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 1.0775258718 29.3209704925 2 1.3915500891 37.8660041213 3 1.4684524156 39.9586228738 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -197.948927565143691 @@ 1 2 -197.634903347821535 @@ 1 3 -197.558001021342307 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 29.3210 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8320 % Double Excitation Contribution (+/-): 0.1800 % / 0.9880 % ||T1||/||T2|| : 9.1987 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 5 | 1 1 | 15 | | 0.976800 | +-----------------------------------------------------------------------------+ | 5 5 1 1 | 1 1 2 1 | 7 1 | (-) 768 | 0.039068 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9776 Printed all single excitations greater than 0.198829 Printed all double excitations greater than 0.021615 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 37.8660 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.6598 % Double Excitation Contribution (+/-): 0.0973 % / 0.2428 % ||T1||/||T2|| : 17.1162 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 11 | | 0.385797 | | 3 3 | 1 1 | 13 | | 0.385797 | | 6 6 | 1 1 | 21 | | 0.569051 | | 7 7 | 1 1 | 23 | | 0.569051 | +-----------------------------------------------------------------------------+ | 6 5 2 1 | 1 1 1 2 | 13 7 | (-) 831 | -0.012076 | | 7 5 3 1 | 1 1 1 2 | 15 7 | (-) 858 | -0.012076 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9724 Printed all single excitations greater than 0.199660 Printed all double excitations greater than 0.011665 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 39.9586 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.5499 % Double Excitation Contribution (+/-): 0.0918 % / 0.3582 % ||T1||/||T2|| : 14.8726 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 11 | | 0.343820 | | 3 3 | 1 1 | 13 | | -0.343820 | | 6 6 | 1 1 | 21 | | 0.615969 | | 7 7 | 1 1 | 23 | | -0.615969 | +-----------------------------------------------------------------------------+ | 7 6 7 6 | 1 1 1 1 | 23 21 | (-) 274 | -0.015118 | | 6 5 2 1 | 1 1 1 2 | 13 7 | (-) 831 | -0.014887 | | 7 5 3 1 | 1 1 1 2 | 15 7 | (-) 858 | 0.014887 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9980 Printed all single excitations greater than 0.199549 Printed all double excitations greater than 0.013417 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1368 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 0.3731552404 10.1540706155 2 1.3098514713 35.6428716434 3 1.4735963484 40.0985964073 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -198.653298196536809 @@ 2 2 -197.716601965602081 @@ 2 3 -197.552857088478703 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.1541 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.6687 % Double Excitation Contribution : 3.3313 % ||T1||/||T2|| : 5.3869 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 6 | 1 1 | 13 | | 0.974511 | +-----------------------------------------------------------------------------+ | 5 5 2 1 | 2 6 1 1 | 6 6 | 766 | -0.051639 | | 2 5 5 1 | 1 6 1 1 | 12 6 | 772 | 0.109371 | | 2 5 5 1 | 2 6 1 1 | 13 6 | 773 | 0.037378 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9827 Printed all single excitations greater than 0.196640 Printed all double excitations greater than 0.036504 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 35.6429 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.5042 % Double Excitation Contribution : 6.4958 % ||T1||/||T2|| : 3.7940 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 6 | 2 1 | 14 | | 0.953332 | +-----------------------------------------------------------------------------+ | 1 5 2 5 | 5 2 1 1 | 9 16 | 294 | 0.057514 | | 1 5 2 5 | 1 3 1 1 | 5 17 | 309 | 0.085795 | | 1 5 2 5 | 3 3 1 1 | 7 17 | 311 | 0.058432 | | 5 5 6 5 | 6 2 1 1 | 18 16 | 303 | 0.082635 | | 2 5 5 1 | 1 6 1 1 | 12 6 | 772 | -0.076115 | | 1 5 6 1 | 5 1 1 2 | 18 7 | 797 | 0.055818 | | 5 1 2 5 | 5 2 1 1 | 9 18 | 997 | 0.099028 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9739 Printed all single excitations greater than 0.193395 Printed all double excitations greater than 0.050974 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 40.0986 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 3.2365 % Double Excitation Contribution : 96.7635 % ||T1||/||T2|| : 0.1829 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 2 1 | 6 | | 0.038648 | | 2 1 | 1 2 | 3 | | -0.077000 | | 5 6 | 1 1 | 13 | | 0.111044 | | 5 6 | 2 1 | 14 | | -0.103899 | +-----------------------------------------------------------------------------+ | 5 5 6 5 | 6 2 1 1 | 18 16 | 303 | 0.396829 | | 2 5 5 1 | 1 6 1 1 | 12 6 | 772 | -0.876540 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9779 Printed all single excitations greater than 0.035981 Printed all double excitations greater than 0.196737 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 2717 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 0.3087686368 8.4020220075 2 1.2816790562 34.8762612331 3 1.4371316553 39.1063416316 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -198.717684800117468 @@ 2 2 -197.744774380663813 @@ 2 3 -197.589321781639114 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.4020 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1021 % Double Excitation Contribution (+/-): 0.1610 % / 0.7369 % ||T1||/||T2|| : 10.5057 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 6 | 1 1 | 13 | | 0.985004 | +-----------------------------------------------------------------------------+ | 5 5 2 1 | 4 1 1 2 | 8 7 | (-) 787 | 0.029522 | | 2 5 5 1 | 1 6 1 1 | 12 6 | (-) 772 | -0.044557 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9865 Printed all single excitations greater than 0.199100 Printed all double excitations greater than 0.018952 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 34.8763 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2810 % Double Excitation Contribution (+/-): 0.3103 % / 1.4087 % ||T1||/||T2|| : 7.5613 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 6 | 2 1 | 14 | | 0.965275 | +-----------------------------------------------------------------------------+ | 1 5 2 5 | 5 2 1 1 | 9 16 | (-) 294 | -0.032563 | | 1 5 2 5 | 3 3 1 1 | 7 17 | (-) 311 | -0.030933 | | 5 5 6 5 | 2 2 1 1 | 14 16 | (-) 299 | -0.026444 | | 5 5 6 5 | 6 2 1 1 | 18 16 | (-) 303 | -0.038297 | | 2 5 5 1 | 1 6 1 1 | 12 6 | (-) 772 | 0.026635 | | 1 5 6 1 | 5 1 1 2 | 18 7 | (+) 797 | 0.029953 | | 1 5 6 1 | 5 1 1 2 | 18 7 | (-) 797 | -0.028444 | | 5 1 2 5 | 5 2 1 1 | 9 18 | (-) 997 | -0.046901 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9698 Printed all single excitations greater than 0.198274 Printed all double excitations greater than 0.026222 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 39.1063 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 9.5405 % Double Excitation Contribution (+/-): 1.6422 % / 88.8174 % ||T1||/||T2|| : 0.3248 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 2 1 | 6 | | -0.099506 | | 2 1 | 1 2 | 3 | | -0.169429 | | 5 6 | 1 1 | 13 | | -0.137040 | | 5 6 | 2 1 | 14 | | 0.171309 | | 5 6 | 3 1 | 15 | | 0.069053 | +-----------------------------------------------------------------------------+ | 5 5 6 5 | 6 2 1 1 | 18 16 | (-) 303 | 0.372971 | | 2 5 5 1 | 1 6 1 1 | 12 6 | (-) 772 | -0.841517 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9689 Printed all single excitations greater than 0.061775 Printed all double excitations greater than 0.190220 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1368 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 0.3731552404 10.1540706155 2 1.3098514713 35.6428716434 3 1.4735963484 40.0985964073 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -198.653298196536838 @@ 3 2 -197.716601965602081 @@ 3 3 -197.552857088478703 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.1541 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.6687 % Double Excitation Contribution : 3.3313 % ||T1||/||T2|| : 5.3869 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 7 | 1 1 | 14 | | 0.974511 | +-----------------------------------------------------------------------------+ | 3 5 5 1 | 1 1 1 2 | 12 7 | 791 | -0.051639 | | 1 5 7 1 | 4 1 1 2 | 18 7 | 797 | 0.109371 | | 1 5 7 1 | 5 1 1 2 | 19 7 | 798 | 0.037378 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9827 Printed all single excitations greater than 0.196640 Printed all double excitations greater than 0.036504 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 35.6429 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.5042 % Double Excitation Contribution : 6.4958 % ||T1||/||T2|| : 3.7940 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 7 | 2 1 | 15 | | 0.953332 | +-----------------------------------------------------------------------------+ | 3 5 1 5 | 2 4 2 1 | 4 18 | 327 | 0.082635 | | 1 5 3 5 | 5 4 1 1 | 10 18 | 333 | 0.058432 | | 7 5 5 5 | 2 4 1 1 | 12 18 | 335 | 0.085795 | | 5 5 7 5 | 1 3 1 1 | 14 17 | 318 | 0.057514 | | 8 5 2 1 | 1 3 1 2 | 5 9 | 822 | 0.055818 | | 1 5 7 1 | 4 1 1 2 | 18 7 | 797 | -0.076115 | | 1 1 7 5 | 1 3 1 1 | 15 19 | 1022 | 0.099028 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9739 Printed all single excitations greater than 0.193395 Printed all double excitations greater than 0.050974 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 40.0986 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 3.2365 % Double Excitation Contribution : 96.7635 % ||T1||/||T2|| : 0.1829 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 2 1 | 7 | | 0.038648 | | 3 1 | 1 2 | 3 | | -0.077000 | | 5 7 | 1 1 | 14 | | 0.111044 | | 5 7 | 2 1 | 15 | | -0.103899 | +-----------------------------------------------------------------------------+ | 3 5 1 5 | 2 4 2 1 | 4 18 | 327 | 0.396829 | | 1 5 7 1 | 4 1 1 2 | 18 7 | 797 | -0.876540 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9779 Printed all single excitations greater than 0.035981 Printed all double excitations greater than 0.196737 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 2717 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 0.3087686368 8.4020220075 2 1.2816790562 34.8762612331 3 1.4371316553 39.1063416316 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -198.717684800117468 @@ 3 2 -197.744774380663813 @@ 3 3 -197.589321781639114 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.4020 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1021 % Double Excitation Contribution (+/-): 0.1610 % / 0.7369 % ||T1||/||T2|| : 10.5057 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 7 | 1 1 | 14 | | 0.985004 | +-----------------------------------------------------------------------------+ | 1 5 7 1 | 4 1 1 2 | 18 7 | (-) 797 | -0.044557 | | 1 5 7 1 | 2 2 1 2 | 16 8 | (-) 814 | 0.029522 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9865 Printed all single excitations greater than 0.199100 Printed all double excitations greater than 0.018952 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 34.8763 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2810 % Double Excitation Contribution (+/-): 0.3103 % / 1.4087 % ||T1||/||T2|| : 7.5613 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 7 | 2 1 | 15 | | 0.965275 | +-----------------------------------------------------------------------------+ | 3 5 1 5 | 2 4 1 1 | 2 18 | (-) 325 | -0.026444 | | 3 5 1 5 | 2 4 2 1 | 4 18 | (-) 327 | -0.038297 | | 1 5 3 5 | 5 4 1 1 | 10 18 | (-) 333 | -0.030933 | | 5 5 7 5 | 1 3 1 1 | 14 17 | (-) 318 | -0.032563 | | 8 5 2 1 | 1 3 1 2 | 5 9 | (+) 822 | 0.029953 | | 8 5 2 1 | 1 3 1 2 | 5 9 | (-) 822 | -0.028444 | | 1 5 7 1 | 4 1 1 2 | 18 7 | (-) 797 | 0.026635 | | 1 1 7 5 | 1 3 1 1 | 15 19 | (-) 1022 | -0.046901 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9698 Printed all single excitations greater than 0.198274 Printed all double excitations greater than 0.026222 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 39.1063 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 9.5405 % Double Excitation Contribution (+/-): 1.6422 % / 88.8174 % ||T1||/||T2|| : 0.3248 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 2 1 | 7 | | -0.099506 | | 3 1 | 1 2 | 3 | | -0.169429 | | 5 7 | 1 1 | 14 | | -0.137040 | | 5 7 | 2 1 | 15 | | 0.171309 | | 5 7 | 3 1 | 16 | | 0.069053 | +-----------------------------------------------------------------------------+ | 3 5 1 5 | 2 4 2 1 | 4 18 | (-) 327 | 0.372971 | | 1 5 7 1 | 4 1 1 2 | 18 7 | (-) 797 | -0.841517 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9689 Printed all single excitations greater than 0.061775 Printed all double excitations greater than 0.190220 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1272 Converging for 3 roots. Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 4 MULTIPLICITY 1 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.8827847999 24.0217963661 2 1.5223747482 41.4259241861 3 1.5306548285 41.6512366310 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -198.143668636951418 @@ 4 2 -197.504078688653323 @@ 4 3 -197.495798608404272 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 24.0218 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.1667 % Double Excitation Contribution : 99.8333 % ||T1||/||T2|| : 0.0409 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 7 | 1 1 | 10 | | -0.027178 | | 7 6 | 1 1 | 8 | | -0.027178 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 2 1 1 | 13 14 | 260 | -0.930859 | | 8 5 2 2 | 1 2 1 1 | 5 6 | 725 | 0.320305 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9852 Printed all single excitations greater than 0.008167 Printed all double excitations greater than 0.199833 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 41.4259 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2094 % Double Excitation Contribution : 1.7906 % ||T1||/||T2|| : 7.4058 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 | 5 | | 0.265801 | | 3 2 | 1 1 | 3 | | -0.265801 | | 6 7 | 1 1 | 10 | | 0.648362 | | 7 6 | 1 1 | 8 | | -0.648362 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 1 6 2 1 | 2 6 | 1043 | -0.036744 | | 3 5 6 1 | 1 4 1 2 | 8 10 | 1093 | 0.036744 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9923 Printed all single excitations greater than 0.198201 Printed all double excitations greater than 0.026763 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 41.6512 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 88.3173 % Double Excitation Contribution : 11.6827 % ||T1||/||T2|| : 2.7495 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 | 5 | | 0.246469 | | 3 2 | 1 1 | 3 | | 0.246469 | | 6 7 | 1 1 | 10 | | 0.617080 | | 7 6 | 1 1 | 8 | | 0.617080 | +-----------------------------------------------------------------------------+ | 8 5 2 2 | 1 2 1 1 | 5 6 | 725 | 0.293379 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9844 Printed all single excitations greater than 0.187955 Printed all double excitations greater than 0.068360 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 2533 Converging for 3 roots. Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 4 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.8572101893 23.3258758106 2 1.4684540146 39.9586663849 3 1.4958093407 40.7030426743 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -198.169243247568545 @@ 4 2 -197.557999422338781 @@ 4 3 -197.530644096210438 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 23.3259 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.6592 % Double Excitation Contribution (+/-): 0.0914 % / 99.2494 % ||T1||/||T2|| : 0.0815 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 7 | 1 1 | 10 | | 0.054586 | | 7 6 | 1 1 | 8 | | -0.054586 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 2 1 1 | 13 14 | (-) 260 | -0.943170 | | 8 5 2 2 | 1 2 1 1 | 5 6 | (-) 725 | 0.270028 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9841 Printed all single excitations greater than 0.016238 Printed all double excitations greater than 0.199340 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 39.9587 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.5500 % Double Excitation Contribution (+/-): 0.0918 % / 0.3581 % ||T1||/||T2|| : 14.8740 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 | 5 | | 0.343827 | | 3 2 | 1 1 | 3 | | 0.343827 | | 6 7 | 1 1 | 10 | | 0.615965 | | 7 6 | 1 1 | 8 | | 0.615965 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 1 6 2 1 | 2 6 | (-) 1043 | -0.014882 | | 3 5 6 1 | 1 4 1 2 | 8 10 | (-) 1093 | -0.014882 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9978 Printed all single excitations greater than 0.199550 Printed all double excitations greater than 0.013416 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 40.7030 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 68.7277 % Double Excitation Contribution (+/-): 0.0965 % / 31.1758 % ||T1||/||T2|| : 1.4825 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 | 5 | | -0.313246 | | 3 2 | 1 1 | 3 | | 0.313246 | | 6 7 | 1 1 | 10 | | -0.495266 | | 7 6 | 1 1 | 8 | | 0.495266 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 2 1 1 | 13 14 | (-) 260 | 0.129210 | | 8 5 2 2 | 1 2 1 1 | 5 6 | (-) 725 | 0.523766 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9889 Printed all single excitations greater than 0.165804 Printed all double excitations greater than 0.111843 ******************************************************************************* -------------------------- Symmetry class Nr.: 5 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1468 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 0.8165612588 22.2197621447 2 1.3746111152 37.4050711955 3 1.4105145124 38.3820523301 Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -198.209892178078178 @@ 5 2 -197.651842321680761 @@ 5 3 -197.615938924519213 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 22.2198 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.3907 % Double Excitation Contribution : 3.6093 % ||T1||/||T2|| : 5.1678 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 1 | 1 2 | 7 | | 0.950946 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 3 2 2 2 | 9 7 | 159 | 0.122842 | | 5 1 1 1 | 2 3 2 2 | 8 8 | 183 | 0.046502 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9600 Printed all single excitations greater than 0.196358 Printed all double excitations greater than 0.037996 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 37.4051 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.5578 % Double Excitation Contribution : 9.4422 % ||T1||/||T2|| : 3.0969 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 6 | 1 1 | 22 | | -0.667723 | | 3 7 | 1 1 | 24 | | 0.667723 | +-----------------------------------------------------------------------------+ | 2 1 5 2 | 2 1 1 1 | 13 5 | 689 | -0.178053 | | 4 1 6 3 | 1 1 1 1 | 14 6 | 1070 | 0.178053 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9773 Printed all single excitations greater than 0.190324 Printed all double excitations greater than 0.061456 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 38.3821 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 41.8413 % Double Excitation Contribution : 58.1587 % ||T1||/||T2|| : 0.8482 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 6 | 1 1 | 22 | | 0.313372 | | 3 7 | 1 1 | 24 | | 0.313372 | | 5 1 | 1 1 | 1 | | -0.445628 | +-----------------------------------------------------------------------------+ | 2 1 5 2 | 2 1 1 1 | 13 5 | 689 | 0.505680 | | 4 1 6 3 | 1 1 1 1 | 14 6 | 1070 | 0.505680 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9521 Printed all single excitations greater than 0.129370 Printed all double excitations greater than 0.152524 ******************************************************************************* -------------------------- Symmetry class Nr.: 5 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 2911 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 0.5764111122 15.6849442373 2 1.0137808402 27.5863799466 3 1.0172430114 27.6805904188 Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -198.450042324687644 @@ 5 2 -198.012672596728208 @@ 5 3 -198.009210425472446 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.6849 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4659 % Double Excitation Contribution (+/-): 0.1120 % / 0.4220 % ||T1||/||T2|| : 13.6472 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 1 | 1 2 | 7 | | 0.983647 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 1 1 2 1 | 7 1 | (-) 7 | 0.016660 | | 5 1 1 1 | 3 2 2 2 | 9 7 | (-) 159 | 0.015821 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9839 Printed all single excitations greater than 0.199465 Printed all double excitations greater than 0.014616 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 27.5864 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.2181 % Double Excitation Contribution (+/-): 0.0949 % / 98.6870 % ||T1||/||T2|| : 0.1110 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 6 | 1 1 | 22 | | -0.071434 | | 3 7 | 1 1 | 24 | | 0.071434 | | 6 2 | 1 1 | 13 | | 0.025881 | | 7 3 | 1 1 | 15 | | -0.025881 | +-----------------------------------------------------------------------------+ | 2 1 5 2 | 2 1 1 1 | 13 5 | (-) 689 | -0.693476 | | 4 1 6 3 | 1 1 1 1 | 14 6 | (-) 1070 | 0.693476 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9866 Printed all single excitations greater than 0.022073 Printed all double excitations greater than 0.198778 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 27.6806 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 2.1087 % Double Excitation Contribution (+/-): 0.0921 % / 97.7992 % ||T1||/||T2|| : 0.1468 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 6 | 1 1 | 22 | | -0.085710 | | 3 7 | 1 1 | 24 | | -0.085710 | | 5 1 | 1 1 | 1 | | -0.060840 | | 5 1 | 1 2 | 7 | | -0.034035 | +-----------------------------------------------------------------------------+ | 2 1 5 2 | 2 1 1 1 | 13 5 | (-) 689 | -0.690152 | | 4 1 6 3 | 1 1 1 1 | 14 6 | (-) 1070 | -0.690152 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9860 Printed all single excitations greater than 0.029043 Printed all double excitations greater than 0.197880 ******************************************************************************* -------------------------- Symmetry class Nr.: 6 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1368 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 0.6241443078 16.9838305618 2 1.2668299350 34.4721960890 3 1.4851603063 40.4132677084 Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -198.402309129106953 @@ 6 2 -197.759623501933760 @@ 6 3 -197.541293130589537 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.9838 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.8869 % Double Excitation Contribution : 7.1131 % ||T1||/||T2|| : 3.6137 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 | 5 | | 0.955437 | +-----------------------------------------------------------------------------+ | 6 2 2 1 | 1 1 1 1 | 13 1 | 13 | -0.078052 | | 5 1 1 2 | 2 2 1 1 | 2 6 | 127 | 0.201219 | | 5 5 1 6 | 6 5 2 1 | 12 17 | 412 | -0.063382 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9816 Printed all single excitations greater than 0.192756 Printed all double excitations greater than 0.053341 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 34.4722 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 5.5519 % Double Excitation Contribution : 94.4481 % ||T1||/||T2|| : 0.2425 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 6 | 1 1 | 14 | | -0.055380 | | 1 6 | 2 1 | 15 | | 0.070200 | | 5 2 | 1 1 | 5 | | 0.200129 | | 5 2 | 2 1 | 6 | | 0.072204 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 2 2 1 1 | 2 6 | 127 | -0.930732 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9589 Printed all single excitations greater than 0.047125 Printed all double excitations greater than 0.194369 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 40.4133 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.5470 % Double Excitation Contribution : 5.4530 % ||T1||/||T2|| : 4.1640 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 6 | 1 1 | 14 | | 0.864741 | | 1 6 | 2 1 | 15 | | -0.220591 | | 5 2 | 2 1 | 6 | | -0.382964 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 2 2 1 1 | 2 6 | 127 | -0.072593 | | 5 1 1 2 | 3 2 1 1 | 3 6 | 128 | 0.092069 | | 1 1 5 2 | 5 2 1 1 | 21 6 | 146 | 0.049527 | | 5 5 1 6 | 6 5 2 1 | 12 17 | 412 | -0.092128 | | 3 5 7 6 | 2 6 1 1 | 25 18 | 450 | -0.053436 | | 6 5 1 5 | 2 4 2 1 | 4 18 | 802 | -0.056297 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9868 Printed all single excitations greater than 0.194471 Printed all double excitations greater than 0.046703 ******************************************************************************* -------------------------- Symmetry class Nr.: 6 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 2717 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 0.5804863846 15.7958380394 2 1.1993337464 32.6355313699 3 1.4341369492 39.0248515356 Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -198.445967052322231 @@ 6 2 -197.827119690474774 @@ 6 3 -197.592316487652738 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.7958 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6491 % Double Excitation Contribution (+/-): 0.1526 % / 1.1983 % ||T1||/||T2|| : 8.5454 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 | 5 | | 0.982911 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 2 2 1 1 | 2 6 | (-) 127 | 0.076040 | | 1 1 5 2 | 5 2 1 1 | 21 6 | (-) 146 | 0.024375 | | 5 5 1 6 | 6 5 2 1 | 12 17 | (-) 412 | -0.030890 | | 3 5 7 6 | 2 6 1 1 | 25 18 | (-) 450 | -0.023505 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9869 Printed all single excitations greater than 0.198644 Printed all double excitations greater than 0.023246 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 32.6355 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 11.8102 % Double Excitation Contribution (+/-): 1.4917 % / 86.6980 % ||T1||/||T2|| : 0.3659 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 6 | 1 1 | 14 | | -0.088542 | | 1 6 | 2 1 | 15 | | 0.158101 | | 5 2 | 1 1 | 5 | | 0.261301 | | 5 2 | 2 1 | 6 | | 0.091399 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 2 2 1 1 | 2 6 | (-) 127 | -0.895336 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9545 Printed all single excitations greater than 0.068732 Printed all double excitations greater than 0.187819 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 39.0249 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9339 % Double Excitation Contribution (+/-): 0.1663 % / 0.8997 % ||T1||/||T2|| : 9.6334 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 6 | 1 1 | 14 | | 0.871136 | | 5 2 | 2 1 | 6 | | -0.459666 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 2 2 1 1 | 2 6 | (-) 127 | -0.023460 | | 5 1 1 2 | 3 2 1 1 | 3 6 | (-) 128 | 0.035402 | | 1 1 5 2 | 5 2 1 1 | 21 6 | (-) 146 | 0.035034 | | 5 1 2 1 | 3 1 1 2 | 7 6 | (-) 577 | 0.021417 | | 6 5 1 5 | 2 4 2 1 | 4 18 | (-) 802 | 0.025977 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9871 Printed all single excitations greater than 0.198931 Printed all double excitations greater than 0.020650 ******************************************************************************* -------------------------- Symmetry class Nr.: 7 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1368 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 0.6241443078 16.9838305618 2 1.2668299350 34.4721960890 3 1.4851603063 40.4132677084 Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -198.402309129106953 @@ 7 2 -197.759623501933731 @@ 7 3 -197.541293130589537 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.9838 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.8869 % Double Excitation Contribution : 7.1131 % ||T1||/||T2|| : 3.6137 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 | 6 | | 0.955437 | +-----------------------------------------------------------------------------+ | 6 3 2 1 | 2 1 1 1 | 14 1 | 14 | -0.078052 | | 5 1 1 3 | 3 1 1 1 | 3 6 | 128 | 0.201219 | | 5 5 1 7 | 1 6 1 1 | 1 19 | 451 | -0.063382 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9816 Printed all single excitations greater than 0.192756 Printed all double excitations greater than 0.053341 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 34.4722 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 5.5519 % Double Excitation Contribution : 94.4481 % ||T1||/||T2|| : 0.2425 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 7 | 1 1 | 15 | | -0.055380 | | 1 7 | 2 1 | 16 | | 0.070200 | | 5 3 | 1 1 | 6 | | 0.200129 | | 5 3 | 2 1 | 7 | | 0.072204 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 3 1 1 1 | 3 6 | 128 | -0.930732 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9589 Printed all single excitations greater than 0.047125 Printed all double excitations greater than 0.194369 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 40.4133 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.5470 % Double Excitation Contribution : 5.4530 % ||T1||/||T2|| : 4.1640 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 7 | 1 1 | 15 | | 0.864741 | | 1 7 | 2 1 | 16 | | -0.220591 | | 5 3 | 2 1 | 7 | | -0.382964 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 3 1 1 1 | 3 6 | 128 | -0.072593 | | 5 1 1 3 | 4 1 1 1 | 4 6 | 129 | 0.092069 | | 2 1 6 3 | 1 1 1 1 | 22 6 | 147 | 0.049527 | | 5 5 1 7 | 1 6 1 1 | 1 19 | 451 | -0.092128 | | 6 5 2 7 | 1 4 1 1 | 13 17 | 413 | -0.053436 | | 5 5 3 5 | 4 5 1 1 | 9 19 | 1035 | -0.056297 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9868 Printed all single excitations greater than 0.194471 Printed all double excitations greater than 0.046703 ******************************************************************************* -------------------------- Symmetry class Nr.: 7 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 2717 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 0.5804863846 15.7958380394 2 1.1993337464 32.6355313699 3 1.4341369492 39.0248515356 Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -198.445967052322231 @@ 7 2 -197.827119690474774 @@ 7 3 -197.592316487652738 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.7958 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6491 % Double Excitation Contribution (+/-): 0.1526 % / 1.1983 % ||T1||/||T2|| : 8.5454 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 | 6 | | 0.982911 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 3 1 1 1 | 3 6 | (-) 128 | 0.076040 | | 2 1 6 3 | 1 1 1 1 | 22 6 | (-) 147 | 0.024375 | | 5 5 1 7 | 1 6 1 1 | 1 19 | (-) 451 | -0.030890 | | 6 5 2 7 | 1 4 1 1 | 13 17 | (-) 413 | -0.023505 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9869 Printed all single excitations greater than 0.198644 Printed all double excitations greater than 0.023246 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 32.6355 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 11.8102 % Double Excitation Contribution (+/-): 1.4917 % / 86.6980 % ||T1||/||T2|| : 0.3659 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 7 | 1 1 | 15 | | -0.088542 | | 1 7 | 2 1 | 16 | | 0.158101 | | 5 3 | 1 1 | 6 | | 0.261301 | | 5 3 | 2 1 | 7 | | 0.091399 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 3 1 1 1 | 3 6 | (-) 128 | -0.895336 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9545 Printed all single excitations greater than 0.068732 Printed all double excitations greater than 0.187819 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 39.0249 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9339 % Double Excitation Contribution (+/-): 0.1663 % / 0.8997 % ||T1||/||T2|| : 9.6334 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 7 | 1 1 | 15 | | 0.871136 | | 5 3 | 2 1 | 7 | | -0.459666 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 3 1 1 1 | 3 6 | (-) 128 | -0.023460 | | 5 1 1 3 | 4 1 1 1 | 4 6 | (-) 129 | 0.035402 | | 2 1 6 3 | 1 1 1 1 | 22 6 | (-) 147 | 0.035034 | | 3 1 5 1 | 1 2 1 2 | 12 7 | (-) 810 | 0.021417 | | 5 5 3 5 | 4 5 1 1 | 9 19 | (-) 1035 | 0.025977 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9871 Printed all single excitations greater than 0.198931 Printed all double excitations greater than 0.020650 ******************************************************************************* -------------------------- Symmetry class Nr.: 8 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1272 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 1.0089447411 27.4547829976 2 1.3738294140 37.3838000224 3 1.3746111150 37.4050711903 Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -198.017508695765429 @@ 8 2 -197.652624022933963 @@ 8 3 -197.651842321871271 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 27.4548 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.2779 % Double Excitation Contribution : 99.7221 % ||T1||/||T2|| : 0.0528 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 10 | | 0.033484 | | 3 6 | 1 1 | 8 | | -0.033484 | | 6 3 | 1 1 | 5 | | -0.013850 | | 7 2 | 1 1 | 3 | | 0.013850 | +-----------------------------------------------------------------------------+ | 1 4 6 2 | 1 1 1 1 | 14 5 | 365 | 0.697095 | | 3 1 5 2 | 2 2 1 1 | 13 6 | 744 | -0.697095 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9872 Printed all single excitations greater than 0.010542 Printed all double excitations greater than 0.199722 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 37.3838 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.3771 % Double Excitation Contribution : 2.6229 % ||T1||/||T2|| : 6.0931 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 10 | | -0.691591 | | 3 6 | 1 1 | 8 | | 0.691591 | +-----------------------------------------------------------------------------+ | 5 3 1 2 | 1 2 1 1 | 1 4 | 76 | 0.036665 | | 1 3 5 2 | 3 1 1 1 | 19 3 | 69 | 0.051462 | | 1 3 5 2 | 5 1 1 1 | 21 3 | 71 | -0.051462 | | 3 3 7 2 | 1 1 1 1 | 24 3 | 74 | -0.036665 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9821 Printed all single excitations greater than 0.197360 Printed all double excitations greater than 0.032391 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 37.4051 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.5578 % Double Excitation Contribution : 9.4422 % ||T1||/||T2|| : 3.0969 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 10 | | 0.667723 | | 3 6 | 1 1 | 8 | | 0.667723 | +-----------------------------------------------------------------------------+ | 1 4 6 2 | 1 1 1 1 | 14 5 | 365 | 0.178053 | | 3 1 5 2 | 2 2 1 1 | 13 6 | 744 | 0.178053 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9773 Printed all single excitations greater than 0.190324 Printed all double excitations greater than 0.061456 ******************************************************************************* -------------------------- Symmetry class Nr.: 8 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 2533 Converging for 3 roots. Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 47 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 48 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 8 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.0137810616 27.5863859725 2 1.3314243265 36.2298988941 3 1.3380267123 36.4095589508 Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -198.012672375281596 @@ 8 2 -197.695029110429545 @@ 8 3 -197.688426724628073 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 27.5864 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.2181 % Double Excitation Contribution (+/-): 0.0949 % / 98.6870 % ||T1||/||T2|| : 0.1110 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 10 | | -0.071432 | | 3 6 | 1 1 | 8 | | -0.071432 | | 6 3 | 1 1 | 5 | | 0.025883 | | 7 2 | 1 1 | 3 | | 0.025883 | +-----------------------------------------------------------------------------+ | 1 4 6 2 | 1 1 1 1 | 14 5 | (-) 365 | -0.693476 | | 3 1 5 2 | 2 2 1 1 | 13 6 | (-) 744 | -0.693476 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9866 Printed all single excitations greater than 0.022073 Printed all double excitations greater than 0.198778 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 36.2299 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1790 % Double Excitation Contribution (+/-): 0.2226 % / 0.5983 % ||T1||/||T2|| : 10.9912 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 10 | | 0.691529 | | 3 6 | 1 1 | 8 | | 0.691529 | +-----------------------------------------------------------------------------+ | 1 3 5 2 | 3 1 1 1 | 19 3 | (-) 69 | 0.024612 | | 1 3 5 2 | 5 1 1 1 | 21 3 | (-) 71 | 0.024612 | | 6 4 1 2 | 1 1 2 1 | 3 5 | (+) 354 | -0.020916 | | 7 1 1 2 | 1 2 2 1 | 3 6 | (+) 734 | -0.020916 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9790 Printed all single excitations greater than 0.199177 Printed all double excitations greater than 0.018122 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 36.4096 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 66.6139 % Double Excitation Contribution (+/-): 0.2203 % / 33.1658 % ||T1||/||T2|| : 1.4125 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 10 | | 0.567453 | | 3 6 | 1 1 | 8 | | -0.567453 | +-----------------------------------------------------------------------------+ | 1 4 6 2 | 1 1 1 1 | 14 5 | (-) 365 | 0.391972 | | 3 1 5 2 | 2 2 1 1 | 13 6 | (-) 744 | -0.391972 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9753 Printed all single excitations greater than 0.163235 Printed all double excitations greater than 0.115561 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 24 Number of t2 amplitudes : 1517 Total number of amplitudes in ccsd : 1541 Iter. 1: Coupled cluster RSTAR energy : -199.0264534368991747 Iter. 1: Coupled cluster CC3 energy : -199.0318812141458125 Iter. 2: Coupled cluster CC3 energy : -199.0317106732756542 Iter. 3: Coupled cluster CC3 energy : -199.0319111376308285 Iter. 4: Coupled cluster CC3 energy : -199.0319161898155471 Iter. 5: Coupled cluster CC3 energy : -199.0319102837778473 Iter. 6: Coupled cluster CC3 energy : -199.0319102958070232 Iter. 7: Coupled cluster CC3 energy : -199.0319104181426439 Iter. 8: Coupled cluster CC3 energy : -199.0319104169593629 CC3 energy converged to within 0.10D-07 is -199.031910416959 Final 2-norm of the CC vector function: 1.74574415D-06 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -198.6470960898 Total RSTAR energy: -199.0264534369 Total CC3 energy: -199.0319104170 +--------------------------------------------+ ! 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: 1541 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= 1.158334 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.7517302360 20.4556202733 2 0.7714699212 20.9927644334 3 1.1399410530 31.0193739703 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -198.280180180984871 @@ 1 2 -198.260440495715272 @@ 1 3 -197.891969363944099 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 20.4556 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.2191 % Double Excitation Contribution : 99.7809 % ||T1||/||T2|| : 0.0469 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 6 | 1 1 | 21 | | -0.030680 | | 6 6 | 2 1 | 22 | | -0.010739 | | 7 7 | 1 1 | 23 | | 0.030680 | | 7 7 | 2 1 | 24 | | 0.010739 | +-----------------------------------------------------------------------------+ | 5 5 6 6 | 1 1 1 1 | 13 13 | 391 | -0.662503 | | 5 5 7 7 | 1 1 1 1 | 14 14 | 595 | 0.662503 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9380 Printed all single excitations greater than 0.009363 Printed all double excitations greater than 0.199781 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 20.9928 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 2.3870 % Double Excitation Contribution : 97.6130 % ||T1||/||T2|| : 0.1564 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 5 | 1 1 | 15 | | -0.145735 | +-----------------------------------------------------------------------------+ | 5 5 6 6 | 1 1 1 1 | 13 13 | 391 | 0.645976 | | 5 5 7 7 | 1 1 1 1 | 14 14 | 595 | 0.645976 | | 5 5 2 2 | 1 1 1 1 | 5 5 | 1086 | -0.201983 | | 5 5 3 3 | 1 1 1 1 | 6 6 | 1282 | -0.201983 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9682 Printed all single excitations greater than 0.030900 Printed all double excitations greater than 0.197599 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 31.0194 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 84.4927 % Double Excitation Contribution : 15.5073 % ||T1||/||T2|| : 2.3342 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 5 | 1 1 | 15 | | 0.909192 | +-----------------------------------------------------------------------------+ | 5 5 1 1 | 1 1 2 2 | 7 7 | 774 | 0.273173 | | 5 5 1 1 | 2 1 2 2 | 8 7 | 781 | 0.081427 | | 5 5 2 2 | 1 1 1 1 | 5 5 | 1086 | -0.137074 | | 5 5 3 3 | 1 1 1 1 | 6 6 | 1282 | -0.137074 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9723 Printed all single excitations greater than 0.183840 Printed all double excitations greater than 0.078759 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= 1.139941 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.752226 20.469100 2 0.771916 21.004902 3 1.140027 31.021709 Converged root to diff. -0.000086 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 3 -197.891883557837190 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 20.4691 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.2197 % Double Excitation Contribution : 99.7803 % ||T1||/||T2|| : 0.0469 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 6 | 1 1 | 21 | | -0.030732 | | 6 6 | 2 1 | 22 | | -0.010736 | | 7 7 | 1 1 | 23 | | 0.030732 | | 7 7 | 2 1 | 24 | | 0.010736 | +-----------------------------------------------------------------------------+ | 5 5 6 6 | 1 1 1 1 | 13 13 | 391 | -0.662425 | | 5 5 7 7 | 1 1 1 1 | 14 14 | 595 | 0.662425 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9379 Printed all single excitations greater than 0.009375 Printed all double excitations greater than 0.199780 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 21.0049 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 2.3905 % Double Excitation Contribution : 97.6095 % ||T1||/||T2|| : 0.1565 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 5 | 1 1 | 15 | | -0.145839 | +-----------------------------------------------------------------------------+ | 5 5 6 6 | 1 1 1 1 | 13 13 | 391 | 0.645905 | | 5 5 7 7 | 1 1 1 1 | 14 14 | 595 | 0.645905 | | 5 5 2 2 | 1 1 1 1 | 5 5 | 1086 | -0.202170 | | 5 5 3 3 | 1 1 1 1 | 6 6 | 1282 | -0.202170 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9682 Printed all single excitations greater than 0.030922 Printed all double excitations greater than 0.197595 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 31.0217 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 84.5188 % Double Excitation Contribution : 15.4812 % ||T1||/||T2|| : 2.3365 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 5 | 1 1 | 15 | | 0.909336 | +-----------------------------------------------------------------------------+ | 5 5 1 1 | 1 1 2 2 | 7 7 | 774 | 0.272954 | | 5 5 1 1 | 2 1 2 2 | 8 7 | 781 | 0.081391 | | 5 5 2 2 | 1 1 1 1 | 5 5 | 1086 | -0.136840 | | 5 5 3 3 | 1 1 1 1 | 6 6 | 1282 | -0.136840 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9724 Printed all single excitations greater than 0.183868 Printed all double excitations greater than 0.078692 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= 0.771916 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.761285 20.715608 2 0.780146 21.228840 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= 0.780146 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.761095 20.710456 2 0.779973 21.224153 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= 0.779973 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.761099 20.710561 2 0.779977 21.224247 Converged root to diff. -0.000003 for root 2 in 4 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -198.251933659147198 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 20.7106 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.2258 % Double Excitation Contribution : 99.7742 % ||T1||/||T2|| : 0.0476 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 6 | 1 1 | 21 | | -0.031188 | | 6 6 | 2 1 | 22 | | -0.010737 | | 7 7 | 1 1 | 23 | | 0.031188 | | 7 7 | 2 1 | 24 | | 0.010737 | +-----------------------------------------------------------------------------+ | 5 5 6 6 | 1 1 1 1 | 13 13 | 391 | -0.661020 | | 5 5 7 7 | 1 1 1 1 | 14 14 | 595 | 0.661020 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9360 Printed all single excitations greater than 0.009503 Printed all double excitations greater than 0.199774 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 21.2242 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 2.4582 % Double Excitation Contribution : 97.5418 % ||T1||/||T2|| : 0.1587 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 5 | 1 1 | 15 | | -0.147916 | +-----------------------------------------------------------------------------+ | 5 5 6 6 | 1 1 1 1 | 13 13 | 391 | 0.644575 | | 5 5 7 7 | 1 1 1 1 | 14 14 | 595 | 0.644575 | | 5 5 2 2 | 1 1 1 1 | 5 5 | 1086 | -0.205523 | | 5 5 3 3 | 1 1 1 1 | 6 6 | 1282 | -0.205523 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9681 Printed all single excitations greater than 0.031357 Printed all double excitations greater than 0.197527 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.761099 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.761530 20.722281 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.761530 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.761520 20.722022 Converged root to diff. 0.000010 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -198.270390092173386 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 20.7220 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.2260 % Double Excitation Contribution : 99.7740 % ||T1||/||T2|| : 0.0476 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 6 | 1 1 | 21 | | -0.031208 | | 6 6 | 2 1 | 22 | | -0.010737 | | 7 7 | 1 1 | 23 | | 0.031208 | | 7 7 | 2 1 | 24 | | 0.010737 | +-----------------------------------------------------------------------------+ | 5 5 6 6 | 1 1 1 1 | 13 13 | 391 | -0.660968 | | 5 5 7 7 | 1 1 1 1 | 14 14 | 595 | 0.660968 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9359 Printed all single excitations greater than 0.009508 Printed all double excitations greater than 0.199774 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 3058 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= 1.468452 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.0770186605 29.3071685714 2 1.3896913839 37.8154261810 3 1.4661781597 39.8967372238 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -197.954891756486262 @@ 1 2 -197.642219033043148 @@ 1 3 -197.565732257260947 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 29.3072 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7018 % Double Excitation Contribution (+/-): 0.1945 % / 1.1036 % ||T1||/||T2|| : 8.7196 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 5 | 1 1 | 15 | | 0.975938 | +-----------------------------------------------------------------------------+ | 5 5 1 1 | 1 1 2 1 | 7 1 | (-) 768 | 0.042510 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9769 Printed all single excitations greater than 0.198698 Printed all double excitations greater than 0.022788 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 37.8154 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.6232 % Double Excitation Contribution (+/-): 0.1019 % / 0.2749 % ||T1||/||T2|| : 16.2602 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 11 | | 0.389982 | | 3 3 | 1 1 | 13 | | 0.389982 | | 6 6 | 1 1 | 21 | | 0.566289 | | 7 7 | 1 1 | 23 | | 0.566289 | +-----------------------------------------------------------------------------+ | 6 5 2 1 | 1 1 1 2 | 13 7 | (-) 831 | -0.013199 | | 7 5 3 1 | 1 1 1 2 | 15 7 | (-) 858 | -0.013199 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9726 Printed all single excitations greater than 0.199623 Printed all double excitations greater than 0.012277 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 39.8967 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.5074 % Double Excitation Contribution (+/-): 0.1029 % / 0.3897 % ||T1||/||T2|| : 14.2131 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 11 | | 0.351493 | | 3 3 | 1 1 | 13 | | -0.351493 | | 6 6 | 1 1 | 21 | | 0.611448 | | 7 7 | 1 1 | 23 | | -0.611448 | +-----------------------------------------------------------------------------+ | 7 6 7 6 | 1 1 1 1 | 23 21 | (-) 274 | -0.015216 | | 6 5 2 1 | 1 1 1 2 | 13 7 | (-) 831 | -0.016220 | | 7 5 3 1 | 1 1 1 2 | 15 7 | (-) 858 | 0.016220 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9978 Printed all single excitations greater than 0.199507 Printed all double excitations greater than 0.014037 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= 1.466178 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.077018 29.307155 2 1.389692 37.815444 3 1.466179 39.896750 Converged root to diff. -0.000000 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 3 -197.565731787656233 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 29.3072 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7018 % Double Excitation Contribution (+/-): 0.1945 % / 1.1036 % ||T1||/||T2|| : 8.7196 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 5 | 1 1 | 15 | | 0.975938 | +-----------------------------------------------------------------------------+ | 5 5 1 1 | 1 1 2 1 | 7 1 | (-) 768 | 0.042510 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9769 Printed all single excitations greater than 0.198698 Printed all double excitations greater than 0.022788 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 37.8154 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.6232 % Double Excitation Contribution (+/-): 0.1019 % / 0.2749 % ||T1||/||T2|| : 16.2602 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 11 | | 0.389982 | | 3 3 | 1 1 | 13 | | 0.389982 | | 6 6 | 1 1 | 21 | | 0.566289 | | 7 7 | 1 1 | 23 | | 0.566289 | +-----------------------------------------------------------------------------+ | 6 5 2 1 | 1 1 1 2 | 13 7 | (-) 831 | -0.013199 | | 7 5 3 1 | 1 1 1 2 | 15 7 | (-) 858 | -0.013199 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9726 Printed all single excitations greater than 0.199623 Printed all double excitations greater than 0.012277 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 39.8968 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.5074 % Double Excitation Contribution (+/-): 0.1029 % / 0.3897 % ||T1||/||T2|| : 14.2131 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 11 | | 0.351493 | | 3 3 | 1 1 | 13 | | -0.351493 | | 6 6 | 1 1 | 21 | | 0.611448 | | 7 7 | 1 1 | 23 | | -0.611448 | +-----------------------------------------------------------------------------+ | 7 6 7 6 | 1 1 1 1 | 23 21 | (-) 274 | -0.015216 | | 6 5 2 1 | 1 1 1 2 | 13 7 | (-) 831 | -0.016220 | | 7 5 3 1 | 1 1 1 2 | 15 7 | (-) 858 | 0.016220 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9978 Printed all single excitations greater than 0.199507 Printed all double excitations greater than 0.014037 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= 1.389692 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.077063 29.308386 2 1.389729 37.816438 Converged root to diff. -0.000037 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -197.642181836338295 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 29.3084 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7035 % Double Excitation Contribution (+/-): 0.1943 % / 1.1022 % ||T1||/||T2|| : 8.7254 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 5 | 1 1 | 15 | | 0.975946 | +-----------------------------------------------------------------------------+ | 5 5 1 1 | 1 1 2 1 | 7 1 | (-) 768 | 0.042473 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9769 Printed all single excitations greater than 0.198699 Printed all double excitations greater than 0.022772 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 37.8164 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.6236 % Double Excitation Contribution (+/-): 0.1017 % / 0.2746 % ||T1||/||T2|| : 16.2698 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 11 | | 0.389942 | | 3 3 | 1 1 | 13 | | 0.389942 | | 6 6 | 1 1 | 21 | | 0.566313 | | 7 7 | 1 1 | 23 | | 0.566313 | +-----------------------------------------------------------------------------+ | 6 5 2 1 | 1 1 1 2 | 13 7 | (-) 831 | -0.013183 | | 7 5 3 1 | 1 1 1 2 | 15 7 | (-) 858 | -0.013183 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9726 Printed all single excitations greater than 0.199623 Printed all double excitations greater than 0.012270 Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 1.077063 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.077228 29.312861 Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 1.077228 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.077228 29.312861 Converged root to diff. -0.000000 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -197.954682549054894 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 29.3129 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7112 % Double Excitation Contribution (+/-): 0.1935 % / 1.0953 % ||T1||/||T2|| : 8.7517 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 5 | 1 1 | 15 | | 0.976004 | +-----------------------------------------------------------------------------+ | 5 5 1 1 | 1 1 2 1 | 7 1 | (-) 768 | 0.042272 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9769 Printed all single excitations greater than 0.198707 Printed all double excitations greater than 0.022705 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1368 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= 1.473596 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3720468515 10.1239098212 2 1.3071159269 35.5684336942 3 1.3540452015 36.8454442159 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -198.659863565423677 @@ 2 2 -197.724794490045866 @@ 2 3 -197.677865215451618 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.1239 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.1693 % Double Excitation Contribution : 3.8307 % ||T1||/||T2|| : 5.0105 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 6 | 1 1 | 13 | | 0.971687 | +-----------------------------------------------------------------------------+ | 5 5 2 1 | 2 6 1 1 | 6 6 | 766 | -0.053541 | | 2 5 5 1 | 1 6 1 1 | 12 6 | 772 | 0.124032 | | 2 5 5 1 | 2 6 1 1 | 13 6 | 773 | 0.040718 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9819 Printed all single excitations greater than 0.196132 Printed all double excitations greater than 0.039145 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 35.5684 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 85.1349 % Double Excitation Contribution : 14.8651 % ||T1||/||T2|| : 2.3932 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 6 | 2 1 | 14 | | 0.909615 | +-----------------------------------------------------------------------------+ | 1 5 2 5 | 1 3 1 1 | 5 17 | 309 | 0.094991 | | 5 5 6 5 | 6 2 1 1 | 18 16 | 303 | 0.174473 | | 2 5 5 1 | 1 6 1 1 | 12 6 | 772 | -0.246131 | | 5 1 2 5 | 5 2 1 1 | 9 18 | 997 | 0.108661 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9691 Printed all single excitations greater than 0.184537 Printed all double excitations greater than 0.077111 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 36.8454 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 7.8278 % Double Excitation Contribution : 92.1722 % ||T1||/||T2|| : 0.2914 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 6 | 1 1 | 13 | | 0.130228 | | 5 6 | 2 1 | 14 | | -0.238098 | +-----------------------------------------------------------------------------+ | 5 5 6 5 | 6 2 1 1 | 18 16 | 303 | 0.360336 | | 2 5 5 1 | 1 6 1 1 | 12 6 | 772 | -0.863715 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9744 Printed all single excitations greater than 0.055956 Printed all double excitations greater than 0.192013 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= 1.354045 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.372119 10.125886 2 1.307263 35.572449 3 1.356699 36.917646 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= 1.356699 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.372118 10.125854 2 1.307262 35.572408 3 1.356641 36.916069 Converged root to diff. 0.000058 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 3 -197.675269785627847 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.1259 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.1822 % Double Excitation Contribution : 3.8178 % ||T1||/||T2|| : 5.0193 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 6 | 1 1 | 13 | | 0.971763 | +-----------------------------------------------------------------------------+ | 5 5 2 1 | 2 6 1 1 | 6 6 | 766 | -0.053512 | | 2 5 5 1 | 1 6 1 1 | 12 6 | 772 | 0.123671 | | 2 5 5 1 | 2 6 1 1 | 13 6 | 773 | 0.040634 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9819 Printed all single excitations greater than 0.196145 Printed all double excitations greater than 0.039078 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 35.5724 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 85.8900 % Double Excitation Contribution : 14.1100 % ||T1||/||T2|| : 2.4672 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 6 | 2 1 | 14 | | 0.913600 | +-----------------------------------------------------------------------------+ | 1 5 2 5 | 1 3 1 1 | 5 17 | 309 | 0.095061 | | 5 5 6 5 | 6 2 1 1 | 18 16 | 303 | 0.169006 | | 2 5 5 1 | 1 6 1 1 | 12 6 | 772 | -0.233875 | | 5 1 2 5 | 5 2 1 1 | 9 18 | 997 | 0.108742 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9689 Printed all single excitations greater than 0.185354 Printed all double excitations greater than 0.075126 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 36.9161 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 7.4284 % Double Excitation Contribution : 92.5716 % ||T1||/||T2|| : 0.2833 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 6 | 1 1 | 13 | | 0.129378 | | 5 6 | 2 1 | 14 | | -0.229927 | +-----------------------------------------------------------------------------+ | 5 5 6 5 | 6 2 1 1 | 18 16 | 303 | 0.363091 | | 2 5 5 1 | 1 6 1 1 | 12 6 | 772 | -0.865046 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9745 Printed all single excitations greater than 0.054510 Printed all double excitations greater than 0.192428 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= 1.307262 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.372147 10.126647 2 1.307314 35.573821 Converged root to diff. -0.000052 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -197.724596507717564 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.1266 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.1873 % Double Excitation Contribution : 3.8127 % ||T1||/||T2|| : 5.0228 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 6 | 1 1 | 13 | | 0.971793 | +-----------------------------------------------------------------------------+ | 5 5 2 1 | 2 6 1 1 | 6 6 | 766 | -0.053501 | | 2 5 5 1 | 1 6 1 1 | 12 6 | 772 | 0.123526 | | 2 5 5 1 | 2 6 1 1 | 13 6 | 773 | 0.040603 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9819 Printed all single excitations greater than 0.196150 Printed all double excitations greater than 0.039052 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 35.5738 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 86.1715 % Double Excitation Contribution : 13.8285 % ||T1||/||T2|| : 2.4963 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 6 | 2 1 | 14 | | 0.915079 | +-----------------------------------------------------------------------------+ | 1 5 2 5 | 1 3 1 1 | 5 17 | 309 | 0.095042 | | 5 5 6 5 | 6 2 1 1 | 18 16 | 303 | 0.166907 | | 2 5 5 1 | 1 6 1 1 | 12 6 | 772 | -0.229168 | | 5 1 2 5 | 5 2 1 1 | 9 18 | 997 | 0.108777 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9688 Printed all single excitations greater than 0.185657 Printed all double excitations greater than 0.074373 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.372147 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.372661 10.140624 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.372661 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.372661 10.140619 Converged root to diff. 0.000000 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 1 -198.659249516506719 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.1406 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.2680 % Double Excitation Contribution : 3.7320 % ||T1||/||T2|| : 5.0789 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 6 | 1 1 | 13 | | 0.972269 | +-----------------------------------------------------------------------------+ | 5 5 2 1 | 2 6 1 1 | 6 6 | 766 | -0.053287 | | 2 5 5 1 | 1 6 1 1 | 12 6 | 772 | 0.121267 | | 2 5 5 1 | 2 6 1 1 | 13 6 | 773 | 0.040092 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9821 Printed all single excitations greater than 0.196233 Printed all double excitations greater than 0.038637 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 2717 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= 1.437132 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3083386407 8.3903212190 2 1.2798814255 34.8273452132 3 1.3196062184 35.9083118136 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -198.723571776253266 @@ 2 2 -197.752028991431303 @@ 2 3 -197.712304198601601 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.3903 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9872 % Double Excitation Contribution (+/-): 0.1703 % / 0.8425 % ||T1||/||T2|| : 9.8862 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 6 | 1 1 | 13 | | 0.984076 | +-----------------------------------------------------------------------------+ | 5 5 2 1 | 4 1 1 2 | 8 7 | (-) 787 | 0.031206 | | 2 5 5 1 | 1 6 1 1 | 12 6 | (-) 772 | -0.050786 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9859 Printed all single excitations greater than 0.198985 Printed all double excitations greater than 0.020128 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 34.8273 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.6905 % Double Excitation Contribution (+/-): 0.3540 % / 2.9556 % ||T1||/||T2|| : 5.4051 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 6 | 2 1 | 14 | | 0.956006 | +-----------------------------------------------------------------------------+ | 5 5 6 5 | 6 2 1 1 | 18 16 | (-) 303 | -0.084116 | | 2 5 5 1 | 1 6 1 1 | 12 6 | (-) 772 | 0.091051 | | 5 1 2 5 | 5 2 1 1 | 9 18 | (-) 997 | -0.054071 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9655 Printed all single excitations greater than 0.196663 Printed all double excitations greater than 0.036384 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 35.9083 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 17.2346 % Double Excitation Contribution (+/-): 1.5622 % / 81.2033 % ||T1||/||T2|| : 0.4563 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 | 3 | | -0.114007 | | 5 6 | 1 1 | 13 | | -0.164123 | | 5 6 | 2 1 | 14 | | 0.345133 | +-----------------------------------------------------------------------------+ | 5 5 6 5 | 6 2 1 1 | 18 16 | (-) 303 | 0.315722 | | 2 5 5 1 | 1 6 1 1 | 12 6 | (-) 772 | -0.822072 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9667 Printed all single excitations greater than 0.083029 Printed all double excitations greater than 0.181951 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= 1.319606 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.308396 8.391884 2 1.279969 34.829715 3 1.322221 35.979461 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= 1.322221 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.308396 8.391894 2 1.279971 34.829792 3 1.322166 35.977974 Converged root to diff. 0.000055 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 3 -197.709744173289465 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.3919 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9904 % Double Excitation Contribution (+/-): 0.1700 % / 0.8396 % ||T1||/||T2|| : 9.9019 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 6 | 1 1 | 13 | | 0.984104 | +-----------------------------------------------------------------------------+ | 5 5 2 1 | 4 1 1 2 | 8 7 | (-) 787 | 0.031161 | | 2 5 5 1 | 1 6 1 1 | 12 6 | (-) 772 | -0.050622 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9859 Printed all single excitations greater than 0.198988 Printed all double excitations greater than 0.020096 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 34.8298 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8334 % Double Excitation Contribution (+/-): 0.3530 % / 2.8135 % ||T1||/||T2|| : 5.5299 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 6 | 2 1 | 14 | | 0.956711 | +-----------------------------------------------------------------------------+ | 1 5 2 5 | 5 2 1 1 | 9 16 | (-) 294 | -0.035806 | | 5 5 6 5 | 6 2 1 1 | 18 16 | (-) 303 | -0.081435 | | 2 5 5 1 | 1 6 1 1 | 12 6 | (-) 772 | 0.085865 | | 5 1 2 5 | 5 2 1 1 | 9 18 | (-) 997 | -0.053871 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9662 Printed all single excitations greater than 0.196808 Printed all double excitations greater than 0.035590 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 35.9780 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 16.6648 % Double Excitation Contribution (+/-): 1.5667 % / 81.7684 % ||T1||/||T2|| : 0.4472 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 | 3 | | -0.114854 | | 5 6 | 1 1 | 13 | | -0.163209 | | 5 6 | 2 1 | 14 | | 0.336899 | +-----------------------------------------------------------------------------+ | 5 5 6 5 | 6 2 1 1 | 18 16 | (-) 303 | 0.319530 | | 2 5 5 1 | 1 6 1 1 | 12 6 | (-) 772 | -0.823924 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9666 Printed all single excitations greater than 0.081645 Printed all double excitations greater than 0.182576 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= 1.279971 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.308416 8.392433 2 1.279991 34.830329 Converged root to diff. -0.000020 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -197.751919337307442 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.3924 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9914 % Double Excitation Contribution (+/-): 0.1700 % / 0.8387 % ||T1||/||T2|| : 9.9067 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 6 | 1 1 | 13 | | 0.984114 | +-----------------------------------------------------------------------------+ | 5 5 2 1 | 4 1 1 2 | 8 7 | (-) 787 | 0.031148 | | 2 5 5 1 | 1 6 1 1 | 12 6 | (-) 772 | -0.050570 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9859 Printed all single excitations greater than 0.198989 Printed all double excitations greater than 0.020086 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 34.8303 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8781 % Double Excitation Contribution (+/-): 0.3530 % / 2.7690 % ||T1||/||T2|| : 5.5706 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 6 | 2 1 | 14 | | 0.956933 | +-----------------------------------------------------------------------------+ | 1 5 2 5 | 5 2 1 1 | 9 16 | (-) 294 | -0.035800 | | 5 5 6 5 | 6 2 1 1 | 18 16 | (-) 303 | -0.080489 | | 2 5 5 1 | 1 6 1 1 | 12 6 | (-) 772 | 0.084239 | | 5 1 2 5 | 5 2 1 1 | 9 18 | (-) 997 | -0.053821 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9662 Printed all single excitations greater than 0.196853 Printed all double excitations greater than 0.035338 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.308416 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.308856 8.404397 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.308856 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.308856 8.404398 Converged root to diff. -0.000000 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 1 -198.723054476755266 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.4044 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0118 % Double Excitation Contribution (+/-): 0.1684 % / 0.8198 % ||T1||/||T2|| : 10.0096 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 6 | 1 1 | 13 | | 0.984295 | +-----------------------------------------------------------------------------+ | 5 5 2 1 | 4 1 1 2 | 8 7 | (-) 787 | 0.030842 | | 2 5 5 1 | 1 6 1 1 | 12 6 | (-) 772 | -0.049520 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9860 Printed all single excitations greater than 0.199009 Printed all double excitations greater than 0.019882 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1368 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= 1.473596 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3720468515 10.1239098212 2 1.3071159269 35.5684336942 3 1.3540452015 36.8454442159 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -198.659863565423677 @@ 3 2 -197.724794490045895 @@ 3 3 -197.677865215451618 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.1239 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.1693 % Double Excitation Contribution : 3.8307 % ||T1||/||T2|| : 5.0105 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 7 | 1 1 | 14 | | 0.971687 | +-----------------------------------------------------------------------------+ | 3 5 5 1 | 1 1 1 2 | 12 7 | 791 | -0.053541 | | 1 5 7 1 | 4 1 1 2 | 18 7 | 797 | 0.124032 | | 1 5 7 1 | 5 1 1 2 | 19 7 | 798 | 0.040718 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9819 Printed all single excitations greater than 0.196132 Printed all double excitations greater than 0.039145 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 35.5684 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 85.1349 % Double Excitation Contribution : 14.8651 % ||T1||/||T2|| : 2.3932 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 7 | 2 1 | 15 | | 0.909615 | +-----------------------------------------------------------------------------+ | 3 5 1 5 | 2 4 2 1 | 4 18 | 327 | 0.174473 | | 7 5 5 5 | 2 4 1 1 | 12 18 | 335 | 0.094991 | | 1 5 7 1 | 4 1 1 2 | 18 7 | 797 | -0.246131 | | 1 1 7 5 | 1 3 1 1 | 15 19 | 1022 | 0.108661 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9691 Printed all single excitations greater than 0.184537 Printed all double excitations greater than 0.077111 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 36.8454 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 7.8278 % Double Excitation Contribution : 92.1722 % ||T1||/||T2|| : 0.2914 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 7 | 1 1 | 14 | | 0.130228 | | 5 7 | 2 1 | 15 | | -0.238098 | +-----------------------------------------------------------------------------+ | 3 5 1 5 | 2 4 2 1 | 4 18 | 327 | 0.360336 | | 1 5 7 1 | 4 1 1 2 | 18 7 | 797 | -0.863715 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9744 Printed all single excitations greater than 0.055956 Printed all double excitations greater than 0.192013 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= 1.354045 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.372119 10.125886 2 1.307263 35.572449 3 1.356699 36.917646 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= 1.356699 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.372118 10.125854 2 1.307262 35.572408 3 1.356641 36.916069 Converged root to diff. 0.000058 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 3 -197.675269785627847 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.1259 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.1822 % Double Excitation Contribution : 3.8178 % ||T1||/||T2|| : 5.0193 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 7 | 1 1 | 14 | | 0.971763 | +-----------------------------------------------------------------------------+ | 3 5 5 1 | 1 1 1 2 | 12 7 | 791 | -0.053512 | | 1 5 7 1 | 4 1 1 2 | 18 7 | 797 | 0.123671 | | 1 5 7 1 | 5 1 1 2 | 19 7 | 798 | 0.040634 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9819 Printed all single excitations greater than 0.196145 Printed all double excitations greater than 0.039078 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 35.5724 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 85.8900 % Double Excitation Contribution : 14.1100 % ||T1||/||T2|| : 2.4672 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 7 | 2 1 | 15 | | 0.913600 | +-----------------------------------------------------------------------------+ | 3 5 1 5 | 2 4 2 1 | 4 18 | 327 | 0.169006 | | 7 5 5 5 | 2 4 1 1 | 12 18 | 335 | 0.095061 | | 1 5 7 1 | 4 1 1 2 | 18 7 | 797 | -0.233875 | | 1 1 7 5 | 1 3 1 1 | 15 19 | 1022 | 0.108742 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9689 Printed all single excitations greater than 0.185354 Printed all double excitations greater than 0.075126 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 36.9161 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 7.4284 % Double Excitation Contribution : 92.5716 % ||T1||/||T2|| : 0.2833 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 7 | 1 1 | 14 | | 0.129378 | | 5 7 | 2 1 | 15 | | -0.229927 | +-----------------------------------------------------------------------------+ | 3 5 1 5 | 2 4 2 1 | 4 18 | 327 | 0.363091 | | 1 5 7 1 | 4 1 1 2 | 18 7 | 797 | -0.865046 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9745 Printed all single excitations greater than 0.054510 Printed all double excitations greater than 0.192428 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= 1.307262 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.372147 10.126647 2 1.307314 35.573821 Converged root to diff. -0.000052 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -197.724596507717564 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.1266 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.1873 % Double Excitation Contribution : 3.8127 % ||T1||/||T2|| : 5.0228 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 7 | 1 1 | 14 | | 0.971793 | +-----------------------------------------------------------------------------+ | 3 5 5 1 | 1 1 1 2 | 12 7 | 791 | -0.053501 | | 1 5 7 1 | 4 1 1 2 | 18 7 | 797 | 0.123526 | | 1 5 7 1 | 5 1 1 2 | 19 7 | 798 | 0.040603 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9819 Printed all single excitations greater than 0.196150 Printed all double excitations greater than 0.039052 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 35.5738 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 86.1715 % Double Excitation Contribution : 13.8285 % ||T1||/||T2|| : 2.4963 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 7 | 2 1 | 15 | | 0.915079 | +-----------------------------------------------------------------------------+ | 3 5 1 5 | 2 4 2 1 | 4 18 | 327 | 0.166907 | | 7 5 5 5 | 2 4 1 1 | 12 18 | 335 | 0.095042 | | 1 5 7 1 | 4 1 1 2 | 18 7 | 797 | -0.229168 | | 1 1 7 5 | 1 3 1 1 | 15 19 | 1022 | 0.108777 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9688 Printed all single excitations greater than 0.185657 Printed all double excitations greater than 0.074373 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.372147 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.372661 10.140624 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.372661 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.372661 10.140619 Converged root to diff. 0.000000 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 1 -198.659249516506719 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.1406 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.2680 % Double Excitation Contribution : 3.7320 % ||T1||/||T2|| : 5.0789 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 7 | 1 1 | 14 | | 0.972269 | +-----------------------------------------------------------------------------+ | 3 5 5 1 | 1 1 1 2 | 12 7 | 791 | -0.053287 | | 1 5 7 1 | 4 1 1 2 | 18 7 | 797 | 0.121267 | | 1 5 7 1 | 5 1 1 2 | 19 7 | 798 | 0.040092 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9821 Printed all single excitations greater than 0.196233 Printed all double excitations greater than 0.038637 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 2717 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= 1.437132 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3083386407 8.3903212190 2 1.2798814255 34.8273452132 3 1.3196062184 35.9083118136 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -198.723571776253266 @@ 3 2 -197.752028991431331 @@ 3 3 -197.712304198601601 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.3903 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9872 % Double Excitation Contribution (+/-): 0.1703 % / 0.8425 % ||T1||/||T2|| : 9.8862 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 7 | 1 1 | 14 | | 0.984076 | +-----------------------------------------------------------------------------+ | 1 5 7 1 | 4 1 1 2 | 18 7 | (-) 797 | -0.050786 | | 1 5 7 1 | 2 2 1 2 | 16 8 | (-) 814 | 0.031206 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9859 Printed all single excitations greater than 0.198985 Printed all double excitations greater than 0.020128 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 34.8273 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.6905 % Double Excitation Contribution (+/-): 0.3540 % / 2.9556 % ||T1||/||T2|| : 5.4051 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 7 | 2 1 | 15 | | 0.956006 | +-----------------------------------------------------------------------------+ | 3 5 1 5 | 2 4 2 1 | 4 18 | (-) 327 | -0.084116 | | 1 5 7 1 | 4 1 1 2 | 18 7 | (-) 797 | 0.091051 | | 1 1 7 5 | 1 3 1 1 | 15 19 | (-) 1022 | -0.054071 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9655 Printed all single excitations greater than 0.196663 Printed all double excitations greater than 0.036384 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 35.9083 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 17.2346 % Double Excitation Contribution (+/-): 1.5622 % / 81.2033 % ||T1||/||T2|| : 0.4563 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 | 3 | | -0.114007 | | 5 7 | 1 1 | 14 | | -0.164123 | | 5 7 | 2 1 | 15 | | 0.345133 | +-----------------------------------------------------------------------------+ | 3 5 1 5 | 2 4 2 1 | 4 18 | (-) 327 | 0.315722 | | 1 5 7 1 | 4 1 1 2 | 18 7 | (-) 797 | -0.822072 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9667 Printed all single excitations greater than 0.083029 Printed all double excitations greater than 0.181951 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= 1.319606 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.308396 8.391884 2 1.279969 34.829715 3 1.322221 35.979461 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= 1.322221 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.308396 8.391894 2 1.279971 34.829792 3 1.322166 35.977974 Converged root to diff. 0.000055 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 3 -197.709744173289465 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.3919 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9904 % Double Excitation Contribution (+/-): 0.1700 % / 0.8396 % ||T1||/||T2|| : 9.9019 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 7 | 1 1 | 14 | | 0.984104 | +-----------------------------------------------------------------------------+ | 1 5 7 1 | 4 1 1 2 | 18 7 | (-) 797 | -0.050622 | | 1 5 7 1 | 2 2 1 2 | 16 8 | (-) 814 | 0.031161 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9859 Printed all single excitations greater than 0.198988 Printed all double excitations greater than 0.020096 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 34.8298 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8334 % Double Excitation Contribution (+/-): 0.3530 % / 2.8135 % ||T1||/||T2|| : 5.5299 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 7 | 2 1 | 15 | | 0.956711 | +-----------------------------------------------------------------------------+ | 3 5 1 5 | 2 4 2 1 | 4 18 | (-) 327 | -0.081435 | | 5 5 7 5 | 1 3 1 1 | 14 17 | (-) 318 | -0.035806 | | 1 5 7 1 | 4 1 1 2 | 18 7 | (-) 797 | 0.085865 | | 1 1 7 5 | 1 3 1 1 | 15 19 | (-) 1022 | -0.053871 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9662 Printed all single excitations greater than 0.196808 Printed all double excitations greater than 0.035590 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 35.9780 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 16.6648 % Double Excitation Contribution (+/-): 1.5667 % / 81.7684 % ||T1||/||T2|| : 0.4472 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 | 3 | | -0.114854 | | 5 7 | 1 1 | 14 | | -0.163209 | | 5 7 | 2 1 | 15 | | 0.336899 | +-----------------------------------------------------------------------------+ | 3 5 1 5 | 2 4 2 1 | 4 18 | (-) 327 | 0.319530 | | 1 5 7 1 | 4 1 1 2 | 18 7 | (-) 797 | -0.823924 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9666 Printed all single excitations greater than 0.081645 Printed all double excitations greater than 0.182576 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= 1.279971 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.308416 8.392433 2 1.279991 34.830329 Converged root to diff. -0.000020 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -197.751919337307442 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.3924 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9914 % Double Excitation Contribution (+/-): 0.1700 % / 0.8387 % ||T1||/||T2|| : 9.9067 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 7 | 1 1 | 14 | | 0.984114 | +-----------------------------------------------------------------------------+ | 1 5 7 1 | 4 1 1 2 | 18 7 | (-) 797 | -0.050570 | | 1 5 7 1 | 2 2 1 2 | 16 8 | (-) 814 | 0.031148 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9859 Printed all single excitations greater than 0.198989 Printed all double excitations greater than 0.020086 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 34.8303 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8781 % Double Excitation Contribution (+/-): 0.3530 % / 2.7690 % ||T1||/||T2|| : 5.5706 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 7 | 2 1 | 15 | | 0.956933 | +-----------------------------------------------------------------------------+ | 3 5 1 5 | 2 4 2 1 | 4 18 | (-) 327 | -0.080489 | | 5 5 7 5 | 1 3 1 1 | 14 17 | (-) 318 | -0.035800 | | 1 5 7 1 | 4 1 1 2 | 18 7 | (-) 797 | 0.084239 | | 1 1 7 5 | 1 3 1 1 | 15 19 | (-) 1022 | -0.053821 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9662 Printed all single excitations greater than 0.196853 Printed all double excitations greater than 0.035338 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.308416 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.308856 8.404397 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.308856 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.308856 8.404398 Converged root to diff. -0.000000 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 1 -198.723054476755266 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.4044 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0118 % Double Excitation Contribution (+/-): 0.1684 % / 0.8198 % ||T1||/||T2|| : 10.0096 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 7 | 1 1 | 14 | | 0.984295 | +-----------------------------------------------------------------------------+ | 1 5 7 1 | 4 1 1 2 | 18 7 | (-) 797 | -0.049520 | | 1 5 7 1 | 2 2 1 2 | 16 8 | (-) 814 | 0.030842 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9860 Printed all single excitations greater than 0.199009 Printed all double excitations greater than 0.019882 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1272 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= 1.530655 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.7407363309 20.1564608997 2 1.3846442619 37.6780870043 3 1.5205738730 41.3769198785 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -198.291174086010386 @@ 4 2 -197.647266155072685 @@ 4 3 -197.511336543933936 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 20.1565 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.1090 % Double Excitation Contribution : 99.8910 % ||T1||/||T2|| : 0.0330 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 7 | 1 1 | 10 | | -0.021600 | | 6 7 | 2 1 | 11 | | -0.007697 | | 7 6 | 1 1 | 8 | | -0.021600 | | 7 6 | 2 1 | 9 | | -0.007697 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 2 1 1 | 13 14 | 260 | -0.952341 | | 8 5 2 2 | 1 2 1 1 | 5 6 | 725 | 0.252192 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9857 Printed all single excitations greater than 0.006602 Printed all double excitations greater than 0.199891 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 37.6781 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.3361 % Double Excitation Contribution : 98.6639 % ||T1||/||T2|| : 0.1164 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 | 5 | | 0.068454 | | 3 2 | 1 1 | 3 | | 0.068454 | | 6 7 | 1 1 | 10 | | 0.043419 | | 7 6 | 1 1 | 8 | | 0.043419 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 2 1 1 | 13 14 | 260 | 0.245246 | | 8 5 2 2 | 1 2 1 1 | 5 6 | 725 | 0.944638 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9827 Printed all single excitations greater than 0.023118 Printed all double excitations greater than 0.198659 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 41.3769 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0562 % Double Excitation Contribution : 1.9438 % ||T1||/||T2|| : 7.1024 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 | 5 | | 0.277140 | | 3 2 | 1 1 | 3 | | -0.277140 | | 6 7 | 1 1 | 10 | | 0.643002 | | 7 6 | 1 1 | 8 | | -0.643002 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 1 6 2 1 | 2 6 | 1043 | -0.040421 | | 3 5 6 1 | 1 4 1 2 | 8 10 | 1093 | 0.040421 | | 6 1 3 5 | 2 1 1 1 | 6 17 | 1168 | 0.028568 | | 8 2 1 6 | 1 1 1 1 | 1 22 | 1218 | -0.028568 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9927 Printed all single excitations greater than 0.198047 Printed all double excitations greater than 0.027884 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= 1.520574 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.741062 20.165334 2 1.385127 37.691233 3 1.520575 41.376942 Converged root to diff. -0.000001 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -197.511335725569694 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 20.1653 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.1091 % Double Excitation Contribution : 99.8909 % ||T1||/||T2|| : 0.0330 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 7 | 1 1 | 10 | | -0.021612 | | 6 7 | 2 1 | 11 | | -0.007697 | | 7 6 | 1 1 | 8 | | -0.021612 | | 7 6 | 2 1 | 9 | | -0.007697 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 2 1 1 | 13 14 | 260 | -0.952266 | | 8 5 2 2 | 1 2 1 1 | 5 6 | 725 | 0.252460 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9857 Printed all single excitations greater than 0.006605 Printed all double excitations greater than 0.199891 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 37.6912 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.3430 % Double Excitation Contribution : 98.6570 % ||T1||/||T2|| : 0.1167 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 | 5 | | 0.068610 | | 3 2 | 1 1 | 3 | | 0.068610 | | 6 7 | 1 1 | 10 | | 0.043570 | | 7 6 | 1 1 | 8 | | 0.043570 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 2 1 1 | 13 14 | 260 | 0.245470 | | 8 5 2 2 | 1 2 1 1 | 5 6 | 725 | 0.944517 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9826 Printed all single excitations greater than 0.023178 Printed all double excitations greater than 0.198652 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 41.3769 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0562 % Double Excitation Contribution : 1.9438 % ||T1||/||T2|| : 7.1024 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 | 5 | | 0.277140 | | 3 2 | 1 1 | 3 | | -0.277140 | | 6 7 | 1 1 | 10 | | 0.643002 | | 7 6 | 1 1 | 8 | | -0.643002 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 1 6 2 1 | 2 6 | 1043 | -0.040421 | | 3 5 6 1 | 1 4 1 2 | 8 10 | 1093 | 0.040421 | | 6 1 3 5 | 2 1 1 1 | 6 17 | 1168 | 0.028568 | | 8 2 1 6 | 1 1 1 1 | 1 22 | 1218 | -0.028568 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9927 Printed all single excitations greater than 0.198047 Printed all double excitations greater than 0.027884 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= 1.385127 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.745280 20.280095 2 1.391360 37.860825 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= 1.391360 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.745092 20.274988 2 1.391084 37.853309 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= 1.391084 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.745100 20.275215 2 1.391096 37.853643 Converged root to diff. -0.000012 for root 2 in 4 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -197.640814596967687 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 20.2752 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.1105 % Double Excitation Contribution : 99.8895 % ||T1||/||T2|| : 0.0333 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 7 | 1 1 | 10 | | -0.021767 | | 6 7 | 2 1 | 11 | | -0.007696 | | 7 6 | 1 1 | 8 | | -0.021767 | | 7 6 | 2 1 | 9 | | -0.007696 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 2 1 1 | 13 14 | 260 | -0.951340 | | 8 5 2 2 | 1 2 1 1 | 5 6 | 725 | 0.255732 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9857 Printed all single excitations greater than 0.006648 Printed all double excitations greater than 0.199889 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 37.8536 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.4724 % Double Excitation Contribution : 98.5276 % ||T1||/||T2|| : 0.1222 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 | 5 | | 0.071119 | | 3 2 | 1 1 | 3 | | 0.071119 | | 6 7 | 1 1 | 10 | | 0.046836 | | 7 6 | 1 1 | 8 | | 0.046836 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 2 1 1 | 13 14 | 260 | 0.248072 | | 8 5 2 2 | 1 2 1 1 | 5 6 | 725 | 0.942868 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9824 Printed all single excitations greater than 0.024268 Printed all double excitations greater than 0.198522 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.745100 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.761890 20.732075 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.761890 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.761511 20.721777 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.761511 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.761520 20.722010 Converged root to diff. -0.000009 for root 1 in 4 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -198.270390539274359 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 20.7220 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.1161 % Double Excitation Contribution : 99.8839 % ||T1||/||T2|| : 0.0341 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 7 | 1 1 | 10 | | -0.022369 | | 6 7 | 2 1 | 11 | | -0.007700 | | 7 6 | 1 1 | 8 | | -0.022369 | | 7 6 | 2 1 | 9 | | -0.007700 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 2 1 1 | 13 14 | 260 | -0.947751 | | 8 5 2 2 | 1 2 1 1 | 5 6 | 725 | 0.268047 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9855 Printed all single excitations greater than 0.006816 Printed all double excitations greater than 0.199884 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 2533 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= 1.495809 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.7068120634 19.2333346224 2 1.3187827705 35.8859046569 3 1.4661638915 39.8963489669 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -198.325098353523259 @@ 4 2 -197.713127646484310 @@ 4 3 -197.565746525441511 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 19.2333 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.4098 % Double Excitation Contribution (+/-): 0.0903 % / 99.4999 % ||T1||/||T2|| : 0.0641 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 7 | 1 1 | 10 | | 0.042126 | | 6 7 | 2 1 | 11 | | 0.015542 | | 7 6 | 1 1 | 8 | | -0.042126 | | 7 6 | 2 1 | 9 | | -0.015542 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 2 1 1 | 13 14 | (-) 260 | -0.965135 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9672 Printed all single excitations greater than 0.012803 Printed all double excitations greater than 0.199590 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 35.8859 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 3.1410 % Double Excitation Contribution (+/-): 0.1077 % / 96.7513 % ||T1||/||T2|| : 0.1801 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 | 5 | | -0.110660 | | 3 2 | 1 1 | 3 | | 0.110660 | | 6 7 | 1 1 | 10 | | -0.055301 | | 7 6 | 1 1 | 8 | | 0.055301 | +-----------------------------------------------------------------------------+ | 8 5 2 2 | 1 2 1 1 | 5 6 | (-) 725 | 0.949941 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9659 Printed all single excitations greater than 0.035446 Printed all double excitations greater than 0.196834 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 39.8963 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.5071 % Double Excitation Contribution (+/-): 0.1030 % / 0.3899 % ||T1||/||T2|| : 14.2091 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 | 5 | | 0.351543 | | 3 2 | 1 1 | 3 | | 0.351543 | | 6 7 | 1 1 | 10 | | 0.611418 | | 7 6 | 1 1 | 8 | | 0.611418 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 1 6 2 1 | 2 6 | (-) 1043 | -0.016228 | | 3 5 6 1 | 1 4 1 2 | 8 10 | (-) 1093 | -0.016228 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9977 Printed all single excitations greater than 0.199507 Printed all double excitations greater than 0.014041 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= 1.466164 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.707867 19.262049 2 1.320141 35.922870 3 1.466180 39.896800 Converged root to diff. -0.000017 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -197.565729940927667 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 19.2620 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.4112 % Double Excitation Contribution (+/-): 0.0903 % / 99.4985 % ||T1||/||T2|| : 0.0643 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 7 | 1 1 | 10 | | 0.042207 | | 6 7 | 2 1 | 11 | | 0.015542 | | 7 6 | 1 1 | 8 | | -0.042207 | | 7 6 | 2 1 | 9 | | -0.015542 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 2 1 1 | 13 14 | (-) 260 | -0.964930 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9670 Printed all single excitations greater than 0.012825 Printed all double excitations greater than 0.199588 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 35.9229 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 3.1915 % Double Excitation Contribution (+/-): 0.1077 % / 96.7009 % ||T1||/||T2|| : 0.1816 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 | 5 | | -0.111404 | | 3 2 | 1 1 | 3 | | 0.111404 | | 6 7 | 1 1 | 10 | | -0.056079 | | 7 6 | 1 1 | 8 | | 0.056079 | +-----------------------------------------------------------------------------+ | 8 5 2 2 | 1 2 1 1 | 5 6 | (-) 725 | 0.949474 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9657 Printed all single excitations greater than 0.035729 Printed all double excitations greater than 0.196783 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 39.8968 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.5075 % Double Excitation Contribution (+/-): 0.1029 % / 0.3897 % ||T1||/||T2|| : 14.2136 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 | 5 | | 0.351518 | | 3 2 | 1 1 | 3 | | 0.351518 | | 6 7 | 1 1 | 10 | | 0.611434 | | 7 6 | 1 1 | 8 | | 0.611434 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 1 6 2 1 | 2 6 | (-) 1043 | -0.016218 | | 3 5 6 1 | 1 4 1 2 | 8 10 | (-) 1093 | -0.016218 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9977 Printed all single excitations greater than 0.199507 Printed all double excitations greater than 0.014036 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= 1.320141 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.712824 19.396929 2 1.326519 36.096429 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= 1.326519 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.712615 19.391249 2 1.326252 36.089159 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= 1.326252 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.712624 19.391486 2 1.326263 36.089455 Converged root to diff. -0.000011 for root 2 in 4 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -197.705647310580417 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 19.3915 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.4178 % Double Excitation Contribution (+/-): 0.0903 % / 99.4919 % ||T1||/||T2|| : 0.0648 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 7 | 1 1 | 10 | | 0.042583 | | 6 7 | 2 1 | 11 | | 0.015548 | | 7 6 | 1 1 | 8 | | -0.042583 | | 7 6 | 2 1 | 9 | | -0.015548 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 2 1 1 | 13 14 | (-) 260 | -0.964008 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9661 Printed all single excitations greater than 0.012927 Printed all double excitations greater than 0.199582 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 36.0895 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 3.4323 % Double Excitation Contribution (+/-): 0.1076 % / 96.4601 % ||T1||/||T2|| : 0.1885 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 | 5 | | -0.114736 | | 3 2 | 1 1 | 3 | | 0.114736 | | 6 7 | 1 1 | 10 | | -0.059948 | | 7 6 | 1 1 | 8 | | 0.059948 | +-----------------------------------------------------------------------------+ | 8 5 2 2 | 1 2 1 1 | 5 6 | (-) 725 | 0.947303 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9648 Printed all single excitations greater than 0.037053 Printed all double excitations greater than 0.196538 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.712624 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.729973 19.863570 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.729973 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.729546 19.851950 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.729546 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.729556 19.852236 Converged root to diff. -0.000010 for root 1 in 4 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -198.302354161776691 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 19.8522 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.4414 % Double Excitation Contribution (+/-): 0.0904 % / 99.4682 % ||T1||/||T2|| : 0.0666 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 7 | 1 1 | 10 | | 0.043903 | | 6 7 | 2 1 | 11 | | 0.015574 | | 7 6 | 1 1 | 8 | | -0.043903 | | 7 6 | 2 1 | 9 | | -0.015574 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 2 1 1 | 13 14 | (-) 260 | -0.960785 | | 8 5 2 2 | 1 2 1 1 | 5 6 | (-) 725 | 0.206676 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9850 Printed all single excitations greater than 0.013288 Printed all double excitations greater than 0.199558 ******************************************************************************* -------------------------- Symmetry class Nr.: 5 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1468 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= 1.410515 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.8088441057 22.0097677260 2 1.2228290892 33.2748721685 3 1.2570321044 34.2055835572 Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -198.223066311266422 @@ 5 2 -197.809081327789841 @@ 5 3 -197.774878312556069 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 22.0098 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.9637 % Double Excitation Contribution : 4.0363 % ||T1||/||T2|| : 4.8760 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 1 | 1 2 | 7 | | 0.951266 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 3 2 2 2 | 9 7 | 159 | 0.134822 | | 5 1 1 1 | 2 3 2 2 | 8 8 | 183 | 0.050162 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9621 Printed all single excitations greater than 0.195922 Printed all double excitations greater than 0.040181 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 33.2749 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.5549 % Double Excitation Contribution : 98.4451 % ||T1||/||T2|| : 0.1257 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 6 | 1 1 | 22 | | 0.082961 | | 3 7 | 1 1 | 24 | | -0.082961 | | 6 2 | 1 1 | 13 | | 0.028197 | | 7 3 | 1 1 | 15 | | -0.028197 | +-----------------------------------------------------------------------------+ | 2 1 5 2 | 2 1 1 1 | 13 5 | 689 | 0.688351 | | 4 1 6 3 | 1 1 1 1 | 14 6 | 1070 | -0.688351 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9813 Printed all single excitations greater than 0.024939 Printed all double excitations greater than 0.198439 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 34.2056 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 10.0378 % Double Excitation Contribution : 89.9622 % ||T1||/||T2|| : 0.3340 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 6 | 1 1 | 22 | | 0.105564 | | 3 7 | 1 1 | 24 | | 0.105564 | | 5 1 | 1 1 | 1 | | -0.273516 | +-----------------------------------------------------------------------------+ | 2 1 5 2 | 2 1 1 1 | 13 5 | 689 | 0.646457 | | 4 1 6 3 | 1 1 1 1 | 14 6 | 1070 | 0.646457 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9659 Printed all single excitations greater than 0.063365 Printed all double excitations greater than 0.189697 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= 1.257032 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.809253 22.020894 2 1.230967 33.496328 3 1.263902 34.392522 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= 1.263902 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.809236 22.020429 2 1.230618 33.486831 3 1.263608 34.384518 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= 1.263608 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.809237 22.020449 2 1.230633 33.487239 3 1.263620 34.384862 Converged root to diff. -0.000013 for root 3 in 4 iterations Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 5 3 -197.768289955337281 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 22.0204 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.9757 % Double Excitation Contribution : 4.0243 % ||T1||/||T2|| : 4.8835 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 1 | 1 2 | 7 | | 0.951237 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 3 2 2 2 | 9 7 | 159 | 0.134507 | | 5 1 1 1 | 2 3 2 2 | 8 8 | 183 | 0.050062 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9620 Printed all single excitations greater than 0.195934 Printed all double excitations greater than 0.040121 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 33.4872 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.7528 % Double Excitation Contribution : 98.2472 % ||T1||/||T2|| : 0.1336 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 6 | 1 1 | 22 | | 0.088422 | | 3 7 | 1 1 | 24 | | -0.088422 | | 6 2 | 1 1 | 13 | | 0.029127 | | 7 3 | 1 1 | 15 | | -0.029127 | +-----------------------------------------------------------------------------+ | 2 1 5 2 | 2 1 1 1 | 13 5 | 689 | 0.687371 | | 4 1 6 3 | 1 1 1 1 | 14 6 | 1070 | -0.687371 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9810 Printed all single excitations greater than 0.026478 Printed all double excitations greater than 0.198239 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 34.3849 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 10.4471 % Double Excitation Contribution : 89.5529 % ||T1||/||T2|| : 0.3416 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 6 | 1 1 | 22 | | 0.109050 | | 3 7 | 1 1 | 24 | | 0.109050 | | 5 1 | 1 1 | 1 | | -0.278078 | +-----------------------------------------------------------------------------+ | 2 1 5 2 | 2 1 1 1 | 13 5 | 689 | 0.644648 | | 4 1 6 3 | 1 1 1 1 | 14 6 | 1070 | 0.644648 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9655 Printed all single excitations greater than 0.064644 Printed all double excitations greater than 0.189265 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= 1.230633 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.809321 22.022736 2 1.232296 33.532484 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= 1.232296 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.809317 22.022626 2 1.232213 33.530225 Converged root to diff. 0.000083 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 5 2 -197.799697267184598 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 22.0226 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.9776 % Double Excitation Contribution : 4.0224 % ||T1||/||T2|| : 4.8848 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 1 | 1 2 | 7 | | 0.951235 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 3 2 2 2 | 9 7 | 159 | 0.134458 | | 5 1 1 1 | 2 3 2 2 | 8 8 | 183 | 0.050044 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9620 Printed all single excitations greater than 0.195936 Printed all double excitations greater than 0.040112 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 33.5302 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.7962 % Double Excitation Contribution : 98.2038 % ||T1||/||T2|| : 0.1352 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 6 | 1 1 | 22 | | 0.089570 | | 3 7 | 1 1 | 24 | | -0.089570 | | 6 2 | 1 1 | 13 | | 0.029344 | | 7 3 | 1 1 | 15 | | -0.029344 | +-----------------------------------------------------------------------------+ | 2 1 5 2 | 2 1 1 1 | 13 5 | 689 | 0.687156 | | 4 1 6 3 | 1 1 1 1 | 14 6 | 1070 | -0.687156 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9809 Printed all single excitations greater than 0.026804 Printed all double excitations greater than 0.198196 Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.809317 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.810289 22.049094 Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.810289 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.810287 22.049041 Converged root to diff. 0.000002 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 5 1 -198.221623041549066 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 22.0490 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.0087 % Double Excitation Contribution : 3.9913 % ||T1||/||T2|| : 4.9046 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 1 | 1 2 | 7 | | 0.951180 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 3 2 2 2 | 9 7 | 159 | 0.133631 | | 5 1 1 1 | 2 3 2 2 | 8 8 | 183 | 0.049791 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9618 Printed all single excitations greater than 0.195968 Printed all double excitations greater than 0.039956 ******************************************************************************* -------------------------- Symmetry class Nr.: 5 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 2911 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= 1.017243 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5751066627 15.6494483598 2 0.9106980797 24.7813553455 3 0.9149295114 24.8964984584 Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -198.456803754282220 @@ 5 2 -198.121212337275978 @@ 5 3 -198.116980905606795 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.6494 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4324 % Double Excitation Contribution (+/-): 0.1155 % / 0.4521 % ||T1||/||T2|| : 13.2351 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 1 | 1 2 | 7 | | 0.983335 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 1 1 2 1 | 7 1 | (-) 7 | 0.017379 | | 5 1 1 1 | 3 2 2 2 | 9 7 | (-) 159 | 0.017494 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9836 Printed all single excitations greater than 0.199432 Printed all double excitations greater than 0.015068 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 24.7814 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.7439 % Double Excitation Contribution (+/-): 0.0957 % / 99.1604 % ||T1||/||T2|| : 0.0866 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 6 | 1 1 | 22 | | -0.053465 | | 3 7 | 1 1 | 24 | | 0.053465 | | 6 2 | 1 1 | 13 | | 0.023989 | | 7 3 | 1 1 | 15 | | -0.023989 | +-----------------------------------------------------------------------------+ | 2 1 5 2 | 2 1 1 1 | 13 5 | (-) 689 | -0.694671 | | 4 1 6 3 | 1 1 1 1 | 14 6 | (-) 1070 | 0.694671 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9859 Printed all single excitations greater than 0.017250 Printed all double excitations greater than 0.199255 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 24.8965 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.2544 % Double Excitation Contribution (+/-): 0.0932 % / 98.6524 % ||T1||/||T2|| : 0.1127 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 6 | 1 1 | 22 | | -0.060673 | | 3 7 | 1 1 | 24 | | -0.060673 | | 5 1 | 1 1 | 1 | | -0.043662 | | 5 1 | 1 2 | 7 | | -0.042141 | +-----------------------------------------------------------------------------+ | 2 1 5 2 | 2 1 1 1 | 13 5 | (-) 689 | -0.692751 | | 4 1 6 3 | 1 1 1 1 | 14 6 | (-) 1070 | -0.692751 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9853 Printed all single excitations greater than 0.022400 Printed all double excitations greater than 0.198742 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= 0.914930 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.575202 15.652056 2 0.912414 24.828050 3 0.916632 24.942814 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= 0.916632 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.575201 15.652023 2 0.912386 24.827294 3 0.916604 24.942067 Converged root to diff. 0.000027 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 5 3 -198.115306296905288 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.6520 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4329 % Double Excitation Contribution (+/-): 0.1154 % / 0.4516 % ||T1||/||T2|| : 13.2418 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 1 | 1 2 | 7 | | 0.983342 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 1 1 2 1 | 7 1 | (-) 7 | 0.017368 | | 5 1 1 1 | 3 2 2 2 | 9 7 | (-) 159 | 0.017476 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9837 Printed all single excitations greater than 0.199432 Printed all double excitations greater than 0.015061 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 24.8273 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.7500 % Double Excitation Contribution (+/-): 0.0957 % / 99.1544 % ||T1||/||T2|| : 0.0869 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 6 | 1 1 | 22 | | -0.053726 | | 3 7 | 1 1 | 24 | | 0.053726 | | 6 2 | 1 1 | 13 | | 0.024030 | | 7 3 | 1 1 | 15 | | -0.024030 | +-----------------------------------------------------------------------------+ | 2 1 5 2 | 2 1 1 1 | 13 5 | (-) 689 | -0.694656 | | 4 1 6 3 | 1 1 1 1 | 14 6 | (-) 1070 | 0.694656 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9859 Printed all single excitations greater than 0.017320 Printed all double excitations greater than 0.199249 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 24.9421 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.2632 % Double Excitation Contribution (+/-): 0.0931 % / 98.6437 % ||T1||/||T2|| : 0.1131 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 6 | 1 1 | 22 | | -0.060993 | | 3 7 | 1 1 | 24 | | -0.060993 | | 5 1 | 1 1 | 1 | | -0.043922 | | 5 1 | 1 2 | 7 | | -0.041953 | +-----------------------------------------------------------------------------+ | 2 1 5 2 | 2 1 1 1 | 13 5 | (-) 689 | -0.692725 | | 4 1 6 3 | 1 1 1 1 | 14 6 | (-) 1070 | -0.692725 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9853 Printed all single excitations greater than 0.022478 Printed all double excitations greater than 0.198733 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= 0.912386 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.575204 15.652105 2 0.912456 24.829180 Converged root to diff. -0.000069 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 5 2 -198.119454817622000 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.6521 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4329 % Double Excitation Contribution (+/-): 0.1154 % / 0.4516 % ||T1||/||T2|| : 13.2418 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 1 | 1 2 | 7 | | 0.983342 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 1 1 2 1 | 7 1 | (-) 7 | 0.017368 | | 5 1 1 1 | 3 2 2 2 | 9 7 | (-) 159 | 0.017476 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9837 Printed all single excitations greater than 0.199432 Printed all double excitations greater than 0.015061 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 24.8292 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.7500 % Double Excitation Contribution (+/-): 0.0957 % / 99.1544 % ||T1||/||T2|| : 0.0869 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 6 | 1 1 | 22 | | -0.053726 | | 3 7 | 1 1 | 24 | | 0.053726 | | 6 2 | 1 1 | 13 | | 0.024030 | | 7 3 | 1 1 | 15 | | -0.024030 | +-----------------------------------------------------------------------------+ | 2 1 5 2 | 2 1 1 1 | 13 5 | (-) 689 | -0.694656 | | 4 1 6 3 | 1 1 1 1 | 14 6 | (-) 1070 | 0.694656 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9859 Printed all single excitations greater than 0.017320 Printed all double excitations greater than 0.199249 Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.575204 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.575495 15.660012 Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.575495 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.575495 15.660007 Converged root to diff. 0.000000 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 5 1 -198.456415735120288 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.6600 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4347 % Double Excitation Contribution (+/-): 0.1152 % / 0.4501 % ||T1||/||T2|| : 13.2628 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 1 | 1 2 | 7 | | 0.983364 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 1 1 2 1 | 7 1 | (-) 7 | 0.017328 | | 5 1 1 1 | 3 2 2 2 | 9 7 | (-) 159 | 0.017383 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9837 Printed all single excitations greater than 0.199434 Printed all double excitations greater than 0.015037 ******************************************************************************* -------------------------- Symmetry class Nr.: 6 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1368 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= 1.485160 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.6192708719 16.8512176259 2 1.1425024613 31.0890734360 3 1.4787570029 40.2390249593 Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -198.412639545038246 @@ 6 2 -197.889407955633885 @@ 6 3 -197.553153414051934 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.8512 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.1669 % Double Excitation Contribution : 9.8331 % ||T1||/||T2|| : 3.0282 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 | 5 | | 0.940986 | +-----------------------------------------------------------------------------+ | 6 2 2 1 | 1 1 1 1 | 13 1 | 13 | -0.082811 | | 5 1 1 2 | 2 2 1 1 | 2 6 | 127 | 0.253209 | | 5 5 1 6 | 6 5 2 1 | 12 17 | 412 | -0.067107 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9803 Printed all single excitations greater than 0.189912 Printed all double excitations greater than 0.062716 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 31.0891 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 6.1386 % Double Excitation Contribution : 93.8614 % ||T1||/||T2|| : 0.2557 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 6 | 2 1 | 15 | | 0.054635 | | 5 2 | 1 1 | 5 | | 0.231546 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 2 2 1 1 | 2 6 | 127 | -0.933832 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9637 Printed all single excitations greater than 0.049552 Printed all double excitations greater than 0.193764 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 40.2390 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.1554 % Double Excitation Contribution : 7.8446 % ||T1||/||T2|| : 3.4275 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 6 | 1 1 | 14 | | 0.847642 | | 1 6 | 2 1 | 15 | | -0.253748 | | 5 2 | 2 1 | 6 | | -0.370246 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 3 2 1 1 | 3 6 | 128 | 0.119341 | | 1 1 5 2 | 5 2 1 1 | 21 6 | 146 | 0.057647 | | 5 5 1 6 | 6 5 2 1 | 12 17 | 412 | -0.133642 | | 3 5 7 6 | 2 6 1 1 | 25 18 | 450 | -0.070289 | | 6 5 1 5 | 2 4 2 1 | 4 18 | 802 | -0.063535 | | 7 5 2 7 | 2 1 1 1 | 4 14 | 1287 | -0.065891 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9842 Printed all single excitations greater than 0.191995 Printed all double excitations greater than 0.056016 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= 1.478757 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.619278 16.851409 2 1.142668 31.093585 3 1.478766 40.239271 Converged root to diff. -0.000009 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 6 3 -197.553144382222769 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.8514 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.1712 % Double Excitation Contribution : 9.8288 % ||T1||/||T2|| : 3.0289 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 | 5 | | 0.941009 | +-----------------------------------------------------------------------------+ | 6 2 2 1 | 1 1 1 1 | 13 1 | 13 | -0.082815 | | 5 1 1 2 | 2 2 1 1 | 2 6 | 127 | 0.253124 | | 5 5 1 6 | 6 5 2 1 | 12 17 | 412 | -0.067112 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9803 Printed all single excitations greater than 0.189917 Printed all double excitations greater than 0.062702 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 31.0936 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 6.1378 % Double Excitation Contribution : 93.8622 % ||T1||/||T2|| : 0.2557 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 6 | 2 1 | 15 | | 0.054649 | | 5 2 | 1 1 | 5 | | 0.231516 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 2 2 1 1 | 2 6 | 127 | -0.933828 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9636 Printed all single excitations greater than 0.049549 Printed all double excitations greater than 0.193765 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 40.2393 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.1552 % Double Excitation Contribution : 7.8448 % ||T1||/||T2|| : 3.4274 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 6 | 1 1 | 14 | | 0.847642 | | 1 6 | 2 1 | 15 | | -0.253747 | | 5 2 | 2 1 | 6 | | -0.370246 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 3 2 1 1 | 3 6 | 128 | 0.119339 | | 1 1 5 2 | 5 2 1 1 | 21 6 | 146 | 0.057646 | | 5 5 1 6 | 6 5 2 1 | 12 17 | 412 | -0.133643 | | 3 5 7 6 | 2 6 1 1 | 25 18 | 450 | -0.070290 | | 6 5 1 5 | 2 4 2 1 | 4 18 | 802 | -0.063535 | | 7 5 2 7 | 2 1 1 1 | 4 14 | 1287 | -0.065891 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9842 Printed all single excitations greater than 0.191995 Printed all double excitations greater than 0.056017 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= 1.142668 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.619665 16.861951 2 1.150744 31.313343 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= 1.150744 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.619657 16.861737 2 1.150564 31.308429 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= 1.150564 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.619658 16.861742 2 1.150568 31.308540 Converged root to diff. -0.000004 for root 2 in 4 iterations Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 6 2 -197.881342693689419 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.8617 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.3919 % Double Excitation Contribution : 9.6081 % ||T1||/||T2|| : 3.0672 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 | 5 | | 0.942198 | +-----------------------------------------------------------------------------+ | 6 2 2 1 | 1 1 1 1 | 13 1 | 13 | -0.082580 | | 5 1 1 2 | 2 2 1 1 | 2 6 | 127 | 0.249218 | | 5 5 1 6 | 6 5 2 1 | 12 17 | 412 | -0.066825 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9804 Printed all single excitations greater than 0.190149 Printed all double excitations greater than 0.061994 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 31.3085 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 6.0982 % Double Excitation Contribution : 93.9018 % ||T1||/||T2|| : 0.2548 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 6 | 2 1 | 15 | | 0.055334 | | 5 2 | 1 1 | 5 | | 0.229945 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 2 2 1 1 | 2 6 | 127 | -0.933394 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9629 Printed all single excitations greater than 0.049389 Printed all double excitations greater than 0.193806 Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.619658 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.620207 16.876690 Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.620207 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.620206 16.876677 Converged root to diff. 0.000000 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 6 1 -198.411703925902202 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.8767 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.6768 % Double Excitation Contribution : 9.3232 % ||T1||/||T2|| : 3.1186 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 | 5 | | 0.943730 | +-----------------------------------------------------------------------------+ | 6 2 2 1 | 1 1 1 1 | 13 1 | 13 | -0.082252 | | 5 1 1 2 | 2 2 1 1 | 2 6 | 127 | 0.244090 | | 5 5 1 6 | 6 5 2 1 | 12 17 | 412 | -0.066470 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9805 Printed all single excitations greater than 0.190449 Printed all double excitations greater than 0.061068 ******************************************************************************* -------------------------- Symmetry class Nr.: 6 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 2717 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= 1.434137 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5783365377 15.7373377294 2 1.0689978834 29.0889121261 3 1.4300892002 38.9147066821 Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -198.453573879281947 @@ 6 2 -197.962912533513560 @@ 6 3 -197.601821216724858 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.7373 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.1889 % Double Excitation Contribution (+/-): 0.1563 % / 1.6548 % ||T1||/||T2|| : 7.3630 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 | 5 | | 0.980181 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 2 2 1 1 | 2 6 | (-) 127 | 0.098624 | | 1 1 5 2 | 5 2 1 1 | 21 6 | (-) 146 | 0.027667 | | 5 5 1 6 | 6 5 2 1 | 12 17 | (-) 412 | -0.032924 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9861 Printed all single excitations greater than 0.198181 Printed all double excitations greater than 0.026916 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 29.0889 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 11.9397 % Double Excitation Contribution (+/-): 1.3958 % / 86.6645 % ||T1||/||T2|| : 0.3682 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 6 | 2 1 | 15 | | 0.119463 | | 5 2 | 1 1 | 5 | | 0.306518 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 2 2 1 1 | 2 6 | (-) 127 | -0.902611 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9607 Printed all single excitations greater than 0.069108 Printed all double excitations greater than 0.187681 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 38.9147 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6400 % Double Excitation Contribution (+/-): 0.2072 % / 1.1527 % ||T1||/||T2|| : 8.5165 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 6 | 1 1 | 14 | | 0.869126 | | 5 2 | 2 1 | 6 | | -0.459395 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 3 2 1 1 | 3 6 | (-) 128 | 0.045494 | | 1 1 5 2 | 5 2 1 1 | 21 6 | (-) 146 | 0.042726 | | 3 5 7 6 | 2 6 1 1 | 25 18 | (-) 450 | -0.027074 | | 5 1 2 1 | 3 1 1 2 | 7 6 | (-) 577 | 0.023912 | | 6 5 1 5 | 2 4 2 1 | 4 18 | (-) 802 | 0.029318 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9861 Printed all single excitations greater than 0.198635 Printed all double excitations greater than 0.023324 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= 1.430089 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.578336 15.737312 2 1.069109 29.091924 3 1.430089 38.914712 Converged root to diff. -0.000000 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 6 3 -197.601821009854916 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.7373 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.1893 % Double Excitation Contribution (+/-): 0.1563 % / 1.6544 % ||T1||/||T2|| : 7.3639 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 | 5 | | 0.980184 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 2 2 1 1 | 2 6 | (-) 127 | 0.098601 | | 1 1 5 2 | 5 2 1 1 | 21 6 | (-) 146 | 0.027665 | | 5 5 1 6 | 6 5 2 1 | 12 17 | (-) 412 | -0.032926 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9861 Printed all single excitations greater than 0.198181 Printed all double excitations greater than 0.026913 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 29.0919 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 11.9404 % Double Excitation Contribution (+/-): 1.3958 % / 86.6638 % ||T1||/||T2|| : 0.3682 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 6 | 2 1 | 15 | | 0.119465 | | 5 2 | 1 1 | 5 | | 0.306519 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 2 2 1 1 | 2 6 | (-) 127 | -0.902607 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9607 Printed all single excitations greater than 0.069110 Printed all double excitations greater than 0.187680 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 38.9147 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6400 % Double Excitation Contribution (+/-): 0.2072 % / 1.1528 % ||T1||/||T2|| : 8.5165 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 6 | 1 1 | 14 | | 0.869126 | | 5 2 | 2 1 | 6 | | -0.459395 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 3 2 1 1 | 3 6 | (-) 128 | 0.045494 | | 1 1 5 2 | 5 2 1 1 | 21 6 | (-) 146 | 0.042726 | | 3 5 7 6 | 2 6 1 1 | 25 18 | (-) 450 | -0.027074 | | 5 1 2 1 | 3 1 1 2 | 7 6 | (-) 577 | 0.023912 | | 6 5 1 5 | 2 4 2 1 | 4 18 | (-) 802 | 0.029318 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9861 Printed all single excitations greater than 0.198635 Printed all double excitations greater than 0.023324 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= 1.069109 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.578573 15.743774 2 1.078324 29.342691 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= 1.078324 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.578571 15.743713 2 1.078106 29.336764 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= 1.078106 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.578571 15.743712 2 1.078111 29.336901 Converged root to diff. -0.000005 for root 2 in 4 iterations Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 6 2 -197.953799105479760 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.7437 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2327 % Double Excitation Contribution (+/-): 0.1560 % / 1.6113 % ||T1||/||T2|| : 7.4554 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 | 5 | | 0.980446 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 2 2 1 1 | 2 6 | (-) 127 | 0.096649 | | 1 1 5 2 | 5 2 1 1 | 21 6 | (-) 146 | 0.027419 | | 5 5 1 6 | 6 5 2 1 | 12 17 | (-) 412 | -0.032761 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9861 Printed all single excitations greater than 0.198225 Printed all double excitations greater than 0.026588 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 29.3369 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 11.9242 % Double Excitation Contribution (+/-): 1.4070 % / 86.6688 % ||T1||/||T2|| : 0.3679 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 6 | 2 1 | 15 | | 0.121614 | | 5 2 | 1 1 | 5 | | 0.304306 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 2 2 1 1 | 2 6 | (-) 127 | -0.901891 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9596 Printed all single excitations greater than 0.069063 Printed all double excitations greater than 0.187697 Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.578571 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.578872 15.751915 Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.578872 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.578872 15.751919 Converged root to diff. -0.000000 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 6 1 -198.453038011338407 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.7519 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2807 % Double Excitation Contribution (+/-): 0.1557 % / 1.5636 % ||T1||/||T2|| : 7.5606 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 | 5 | | 0.980739 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 2 2 1 1 | 2 6 | (-) 127 | 0.094443 | | 1 1 5 2 | 5 2 1 1 | 21 6 | (-) 146 | 0.027147 | | 5 5 1 6 | 6 5 2 1 | 12 17 | (-) 412 | -0.032573 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9862 Printed all single excitations greater than 0.198273 Printed all double excitations greater than 0.026225 ******************************************************************************* -------------------------- Symmetry class Nr.: 7 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1368 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= 1.485160 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.6192708719 16.8512176259 2 1.1425024613 31.0890734360 3 1.4787570029 40.2390249593 Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -198.412639545038246 @@ 7 2 -197.889407955633885 @@ 7 3 -197.553153414051934 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.8512 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.1669 % Double Excitation Contribution : 9.8331 % ||T1||/||T2|| : 3.0282 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 | 6 | | 0.940986 | +-----------------------------------------------------------------------------+ | 6 3 2 1 | 2 1 1 1 | 14 1 | 14 | -0.082811 | | 5 1 1 3 | 3 1 1 1 | 3 6 | 128 | 0.253209 | | 5 5 1 7 | 1 6 1 1 | 1 19 | 451 | -0.067107 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9803 Printed all single excitations greater than 0.189912 Printed all double excitations greater than 0.062716 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 31.0891 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 6.1386 % Double Excitation Contribution : 93.8614 % ||T1||/||T2|| : 0.2557 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 7 | 2 1 | 16 | | 0.054635 | | 5 3 | 1 1 | 6 | | 0.231546 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 3 1 1 1 | 3 6 | 128 | -0.933832 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9637 Printed all single excitations greater than 0.049552 Printed all double excitations greater than 0.193764 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 40.2390 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.1554 % Double Excitation Contribution : 7.8446 % ||T1||/||T2|| : 3.4275 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 7 | 1 1 | 15 | | 0.847642 | | 1 7 | 2 1 | 16 | | -0.253748 | | 5 3 | 2 1 | 7 | | -0.370246 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 4 1 1 1 | 4 6 | 129 | 0.119341 | | 2 1 6 3 | 1 1 1 1 | 22 6 | 147 | 0.057647 | | 5 5 1 7 | 1 6 1 1 | 1 19 | 451 | -0.133642 | | 6 5 2 7 | 1 4 1 1 | 13 17 | 413 | -0.070289 | | 5 5 3 5 | 4 5 1 1 | 9 19 | 1035 | -0.063535 | | 3 5 6 6 | 1 5 1 1 | 8 17 | 1324 | -0.065891 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9842 Printed all single excitations greater than 0.191995 Printed all double excitations greater than 0.056016 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= 1.478757 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.619278 16.851409 2 1.142668 31.093585 3 1.478766 40.239271 Converged root to diff. -0.000009 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 7 3 -197.553144382222769 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.8514 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.1712 % Double Excitation Contribution : 9.8288 % ||T1||/||T2|| : 3.0289 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 | 6 | | 0.941009 | +-----------------------------------------------------------------------------+ | 6 3 2 1 | 2 1 1 1 | 14 1 | 14 | -0.082815 | | 5 1 1 3 | 3 1 1 1 | 3 6 | 128 | 0.253124 | | 5 5 1 7 | 1 6 1 1 | 1 19 | 451 | -0.067112 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9803 Printed all single excitations greater than 0.189917 Printed all double excitations greater than 0.062702 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 31.0936 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 6.1378 % Double Excitation Contribution : 93.8622 % ||T1||/||T2|| : 0.2557 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 7 | 2 1 | 16 | | 0.054649 | | 5 3 | 1 1 | 6 | | 0.231516 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 3 1 1 1 | 3 6 | 128 | -0.933828 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9636 Printed all single excitations greater than 0.049549 Printed all double excitations greater than 0.193765 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 40.2393 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.1552 % Double Excitation Contribution : 7.8448 % ||T1||/||T2|| : 3.4274 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 7 | 1 1 | 15 | | 0.847642 | | 1 7 | 2 1 | 16 | | -0.253747 | | 5 3 | 2 1 | 7 | | -0.370246 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 4 1 1 1 | 4 6 | 129 | 0.119339 | | 2 1 6 3 | 1 1 1 1 | 22 6 | 147 | 0.057646 | | 5 5 1 7 | 1 6 1 1 | 1 19 | 451 | -0.133643 | | 6 5 2 7 | 1 4 1 1 | 13 17 | 413 | -0.070290 | | 5 5 3 5 | 4 5 1 1 | 9 19 | 1035 | -0.063535 | | 3 5 6 6 | 1 5 1 1 | 8 17 | 1324 | -0.065891 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9842 Printed all single excitations greater than 0.191995 Printed all double excitations greater than 0.056017 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= 1.142668 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.619665 16.861951 2 1.150744 31.313343 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= 1.150744 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.619657 16.861737 2 1.150564 31.308429 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= 1.150564 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.619658 16.861742 2 1.150568 31.308540 Converged root to diff. -0.000004 for root 2 in 4 iterations Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 7 2 -197.881342693689419 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.8617 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.3919 % Double Excitation Contribution : 9.6081 % ||T1||/||T2|| : 3.0672 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 | 6 | | 0.942198 | +-----------------------------------------------------------------------------+ | 6 3 2 1 | 2 1 1 1 | 14 1 | 14 | -0.082580 | | 5 1 1 3 | 3 1 1 1 | 3 6 | 128 | 0.249218 | | 5 5 1 7 | 1 6 1 1 | 1 19 | 451 | -0.066825 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9804 Printed all single excitations greater than 0.190149 Printed all double excitations greater than 0.061994 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 31.3085 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 6.0982 % Double Excitation Contribution : 93.9018 % ||T1||/||T2|| : 0.2548 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 7 | 2 1 | 16 | | 0.055334 | | 5 3 | 1 1 | 6 | | 0.229945 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 3 1 1 1 | 3 6 | 128 | -0.933394 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9629 Printed all single excitations greater than 0.049389 Printed all double excitations greater than 0.193806 Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.619658 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.620207 16.876690 Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.620207 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.620206 16.876677 Converged root to diff. 0.000000 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 7 1 -198.411703925902202 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.8767 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.6768 % Double Excitation Contribution : 9.3232 % ||T1||/||T2|| : 3.1186 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 | 6 | | 0.943730 | +-----------------------------------------------------------------------------+ | 6 3 2 1 | 2 1 1 1 | 14 1 | 14 | -0.082252 | | 5 1 1 3 | 3 1 1 1 | 3 6 | 128 | 0.244090 | | 5 5 1 7 | 1 6 1 1 | 1 19 | 451 | -0.066470 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9805 Printed all single excitations greater than 0.190449 Printed all double excitations greater than 0.061068 ******************************************************************************* -------------------------- Symmetry class Nr.: 7 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 2717 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= 1.434137 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5783365377 15.7373377294 2 1.0689978834 29.0889121261 3 1.4300892002 38.9147066821 Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -198.453573879281947 @@ 7 2 -197.962912533513560 @@ 7 3 -197.601821216724858 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.7373 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.1889 % Double Excitation Contribution (+/-): 0.1563 % / 1.6548 % ||T1||/||T2|| : 7.3630 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 | 6 | | 0.980181 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 3 1 1 1 | 3 6 | (-) 128 | 0.098624 | | 2 1 6 3 | 1 1 1 1 | 22 6 | (-) 147 | 0.027667 | | 5 5 1 7 | 1 6 1 1 | 1 19 | (-) 451 | -0.032924 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9861 Printed all single excitations greater than 0.198181 Printed all double excitations greater than 0.026916 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 29.0889 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 11.9397 % Double Excitation Contribution (+/-): 1.3958 % / 86.6645 % ||T1||/||T2|| : 0.3682 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 7 | 2 1 | 16 | | 0.119463 | | 5 3 | 1 1 | 6 | | 0.306518 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 3 1 1 1 | 3 6 | (-) 128 | -0.902611 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9607 Printed all single excitations greater than 0.069108 Printed all double excitations greater than 0.187681 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 38.9147 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6400 % Double Excitation Contribution (+/-): 0.2072 % / 1.1527 % ||T1||/||T2|| : 8.5165 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 7 | 1 1 | 15 | | 0.869126 | | 5 3 | 2 1 | 7 | | -0.459395 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 4 1 1 1 | 4 6 | (-) 129 | 0.045494 | | 2 1 6 3 | 1 1 1 1 | 22 6 | (-) 147 | 0.042726 | | 6 5 2 7 | 1 4 1 1 | 13 17 | (-) 413 | -0.027074 | | 3 1 5 1 | 1 2 1 2 | 12 7 | (-) 810 | 0.023912 | | 5 5 3 5 | 4 5 1 1 | 9 19 | (-) 1035 | 0.029318 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9861 Printed all single excitations greater than 0.198635 Printed all double excitations greater than 0.023324 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= 1.430089 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.578336 15.737312 2 1.069109 29.091924 3 1.430089 38.914712 Converged root to diff. -0.000000 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 7 3 -197.601821009854916 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.7373 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.1893 % Double Excitation Contribution (+/-): 0.1563 % / 1.6544 % ||T1||/||T2|| : 7.3639 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 | 6 | | 0.980184 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 3 1 1 1 | 3 6 | (-) 128 | 0.098601 | | 2 1 6 3 | 1 1 1 1 | 22 6 | (-) 147 | 0.027665 | | 5 5 1 7 | 1 6 1 1 | 1 19 | (-) 451 | -0.032926 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9861 Printed all single excitations greater than 0.198181 Printed all double excitations greater than 0.026913 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 29.0919 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 11.9404 % Double Excitation Contribution (+/-): 1.3958 % / 86.6638 % ||T1||/||T2|| : 0.3682 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 7 | 2 1 | 16 | | 0.119465 | | 5 3 | 1 1 | 6 | | 0.306519 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 3 1 1 1 | 3 6 | (-) 128 | -0.902607 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9607 Printed all single excitations greater than 0.069110 Printed all double excitations greater than 0.187680 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 38.9147 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6400 % Double Excitation Contribution (+/-): 0.2072 % / 1.1528 % ||T1||/||T2|| : 8.5165 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 7 | 1 1 | 15 | | 0.869126 | | 5 3 | 2 1 | 7 | | -0.459395 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 4 1 1 1 | 4 6 | (-) 129 | 0.045494 | | 2 1 6 3 | 1 1 1 1 | 22 6 | (-) 147 | 0.042726 | | 6 5 2 7 | 1 4 1 1 | 13 17 | (-) 413 | -0.027074 | | 3 1 5 1 | 1 2 1 2 | 12 7 | (-) 810 | 0.023912 | | 5 5 3 5 | 4 5 1 1 | 9 19 | (-) 1035 | 0.029318 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9861 Printed all single excitations greater than 0.198635 Printed all double excitations greater than 0.023324 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= 1.069109 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.578573 15.743774 2 1.078324 29.342691 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= 1.078324 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.578571 15.743713 2 1.078106 29.336764 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= 1.078106 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.578571 15.743712 2 1.078111 29.336901 Converged root to diff. -0.000005 for root 2 in 4 iterations Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 7 2 -197.953799105479789 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.7437 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2327 % Double Excitation Contribution (+/-): 0.1560 % / 1.6113 % ||T1||/||T2|| : 7.4554 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 | 6 | | 0.980446 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 3 1 1 1 | 3 6 | (-) 128 | 0.096649 | | 2 1 6 3 | 1 1 1 1 | 22 6 | (-) 147 | 0.027419 | | 5 5 1 7 | 1 6 1 1 | 1 19 | (-) 451 | -0.032761 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9861 Printed all single excitations greater than 0.198225 Printed all double excitations greater than 0.026588 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 29.3369 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 11.9242 % Double Excitation Contribution (+/-): 1.4070 % / 86.6688 % ||T1||/||T2|| : 0.3679 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 7 | 2 1 | 16 | | 0.121614 | | 5 3 | 1 1 | 6 | | 0.304306 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 3 1 1 1 | 3 6 | (-) 128 | -0.901891 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9596 Printed all single excitations greater than 0.069063 Printed all double excitations greater than 0.187697 Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.578571 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.578872 15.751915 Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.578872 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.578872 15.751919 Converged root to diff. -0.000000 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 7 1 -198.453038011338407 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.7519 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2807 % Double Excitation Contribution (+/-): 0.1557 % / 1.5636 % ||T1||/||T2|| : 7.5606 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 | 6 | | 0.980739 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 3 1 1 1 | 3 6 | (-) 128 | 0.094443 | | 2 1 6 3 | 1 1 1 1 | 22 6 | (-) 147 | 0.027147 | | 5 5 1 7 | 1 6 1 1 | 1 19 | (-) 451 | -0.032573 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9862 Printed all single excitations greater than 0.198273 Printed all double excitations greater than 0.026225 ******************************************************************************* -------------------------- Symmetry class Nr.: 8 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1272 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= 1.374611 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.8986709537 24.4540805992 2 1.2247989601 33.3284750843 3 1.3729998219 37.3612256747 Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -198.133239463270542 @@ 8 2 -197.807111456821218 @@ 8 3 -197.658910595030392 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 24.4541 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.1696 % Double Excitation Contribution : 99.8304 % ||T1||/||T2|| : 0.0412 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 10 | | 0.025043 | | 3 6 | 1 1 | 8 | | -0.025043 | | 6 3 | 1 1 | 5 | | -0.012345 | | 7 2 | 1 1 | 3 | | 0.012345 | +-----------------------------------------------------------------------------+ | 1 4 6 2 | 1 1 1 1 | 14 5 | 365 | 0.696987 | | 3 1 5 2 | 2 2 1 1 | 13 6 | 744 | -0.696987 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9865 Printed all single excitations greater than 0.008236 Printed all double excitations greater than 0.199830 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 33.3285 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.6016 % Double Excitation Contribution : 98.3984 % ||T1||/||T2|| : 0.1276 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 10 | | -0.084279 | | 3 6 | 1 1 | 8 | | -0.084279 | | 6 3 | 1 1 | 5 | | -0.028429 | | 7 2 | 1 1 | 3 | | -0.028429 | +-----------------------------------------------------------------------------+ | 1 4 6 2 | 1 1 1 1 | 14 5 | 365 | -0.688115 | | 3 1 5 2 | 2 2 1 1 | 13 6 | 744 | -0.688115 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9812 Printed all single excitations greater than 0.025311 Printed all double excitations greater than 0.198392 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 37.3612 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.0779 % Double Excitation Contribution : 2.9221 % ||T1||/||T2|| : 5.7638 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 10 | | -0.689704 | | 3 6 | 1 1 | 8 | | 0.689704 | +-----------------------------------------------------------------------------+ | 5 3 1 2 | 1 2 1 1 | 1 4 | 76 | 0.042293 | | 1 3 5 2 | 3 1 1 1 | 19 3 | 69 | 0.058119 | | 1 3 5 2 | 5 1 1 1 | 21 3 | 71 | -0.058119 | | 3 3 7 2 | 1 1 1 1 | 24 3 | 74 | -0.042293 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9807 Printed all single excitations greater than 0.197056 Printed all double excitations greater than 0.034188 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= 1.373000 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.898703 24.454943 2 1.224886 33.330853 3 1.372999 37.361202 Converged root to diff. 0.000001 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 8 3 -197.658911470682426 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 24.4549 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.1696 % Double Excitation Contribution : 99.8304 % ||T1||/||T2|| : 0.0412 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 10 | | 0.025045 | | 3 6 | 1 1 | 8 | | -0.025045 | | 6 3 | 1 1 | 5 | | -0.012345 | | 7 2 | 1 1 | 3 | | 0.012345 | +-----------------------------------------------------------------------------+ | 1 4 6 2 | 1 1 1 1 | 14 5 | 365 | 0.696987 | | 3 1 5 2 | 2 2 1 1 | 13 6 | 744 | -0.696987 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9865 Printed all single excitations greater than 0.008236 Printed all double excitations greater than 0.199830 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 33.3309 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.6016 % Double Excitation Contribution : 98.3984 % ||T1||/||T2|| : 0.1276 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 10 | | -0.084279 | | 3 6 | 1 1 | 8 | | -0.084279 | | 6 3 | 1 1 | 5 | | -0.028429 | | 7 2 | 1 1 | 3 | | -0.028429 | +-----------------------------------------------------------------------------+ | 1 4 6 2 | 1 1 1 1 | 14 5 | 365 | -0.688115 | | 3 1 5 2 | 2 2 1 1 | 13 6 | 744 | -0.688115 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9812 Printed all single excitations greater than 0.025311 Printed all double excitations greater than 0.198392 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 37.3612 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.0779 % Double Excitation Contribution : 2.9221 % ||T1||/||T2|| : 5.7638 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 10 | | -0.689704 | | 3 6 | 1 1 | 8 | | 0.689704 | +-----------------------------------------------------------------------------+ | 5 3 1 2 | 1 2 1 1 | 1 4 | 76 | 0.042293 | | 1 3 5 2 | 3 1 1 1 | 19 3 | 69 | 0.058119 | | 1 3 5 2 | 5 1 1 1 | 21 3 | 71 | -0.058119 | | 3 3 7 2 | 1 1 1 1 | 24 3 | 74 | -0.042293 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9807 Printed all single excitations greater than 0.197056 Printed all double excitations greater than 0.034188 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= 1.224886 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.901535 24.532004 2 1.232583 33.540284 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= 1.232583 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.901392 24.528118 2 1.232199 33.529834 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= 1.232199 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.901399 24.528313 2 1.232218 33.530356 Converged root to diff. -0.000019 for root 2 in 4 iterations Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 8 2 -197.799692471251689 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 24.5283 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.1717 % Double Excitation Contribution : 99.8283 % ||T1||/||T2|| : 0.0415 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 10 | | 0.025231 | | 3 6 | 1 1 | 8 | | -0.025231 | | 6 3 | 1 1 | 5 | | -0.012393 | | 7 2 | 1 1 | 3 | | 0.012393 | +-----------------------------------------------------------------------------+ | 1 4 6 2 | 1 1 1 1 | 14 5 | 365 | 0.696987 | | 3 1 5 2 | 2 2 1 1 | 13 6 | 744 | -0.696987 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9865 Printed all single excitations greater than 0.008288 Printed all double excitations greater than 0.199828 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 33.5304 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.7965 % Double Excitation Contribution : 98.2035 % ||T1||/||T2|| : 0.1353 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 10 | | -0.089586 | | 3 6 | 1 1 | 8 | | -0.089586 | | 6 3 | 1 1 | 5 | | -0.029326 | | 7 2 | 1 1 | 3 | | -0.029326 | +-----------------------------------------------------------------------------+ | 1 4 6 2 | 1 1 1 1 | 14 5 | 365 | -0.687159 | | 3 1 5 2 | 2 2 1 1 | 13 6 | 744 | -0.687159 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9809 Printed all single excitations greater than 0.026807 Printed all double excitations greater than 0.198195 Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.901399 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.907215 24.686569 Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.907215 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.907118 24.683943 Converged root to diff. 0.000097 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 8 1 -198.124792192356040 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 24.6839 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.1767 % Double Excitation Contribution : 99.8233 % ||T1||/||T2|| : 0.0421 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 10 | | 0.025668 | | 3 6 | 1 1 | 8 | | -0.025668 | | 6 3 | 1 1 | 5 | | -0.012478 | | 7 2 | 1 1 | 3 | | 0.012478 | +-----------------------------------------------------------------------------+ | 1 4 6 2 | 1 1 1 1 | 14 5 | 365 | 0.696988 | | 3 1 5 2 | 2 2 1 1 | 13 6 | 744 | -0.696988 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9865 Printed all single excitations greater than 0.008406 Printed all double excitations greater than 0.199823 ******************************************************************************* -------------------------- Symmetry class Nr.: 8 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 2533 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= 1.338027 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.9048946909 24.6234371037 2 1.1331546501 30.8347065529 3 1.3302878914 36.1989749237 Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -198.127015726056214 @@ 8 2 -197.898755766868561 @@ 8 3 -197.701622525523732 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 24.6234 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.7217 % Double Excitation Contribution (+/-): 0.0960 % / 99.1823 % ||T1||/||T2|| : 0.0853 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 10 | | -0.052491 | | 3 6 | 1 1 | 8 | | -0.052491 | | 6 3 | 1 1 | 5 | | 0.023853 | | 7 2 | 1 1 | 3 | | 0.023853 | +-----------------------------------------------------------------------------+ | 1 4 6 2 | 1 1 1 1 | 14 5 | (-) 365 | -0.694732 | | 3 1 5 2 | 2 2 1 1 | 13 6 | (-) 744 | -0.694732 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9859 Printed all single excitations greater than 0.016991 Printed all double excitations greater than 0.199277 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 30.8347 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 2.8628 % Double Excitation Contribution (+/-): 0.1114 % / 97.0258 % ||T1||/||T2|| : 0.1717 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 10 | | 0.108775 | | 3 6 | 1 1 | 8 | | -0.108775 | | 6 3 | 1 1 | 5 | | 0.046075 | | 7 2 | 1 1 | 3 | | -0.046075 | +-----------------------------------------------------------------------------+ | 1 4 6 2 | 1 1 1 1 | 14 5 | (-) 365 | 0.683905 | | 3 1 5 2 | 2 2 1 1 | 13 6 | (-) 744 | -0.683905 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9815 Printed all single excitations greater than 0.033840 Printed all double excitations greater than 0.197116 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 36.1990 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0723 % Double Excitation Contribution (+/-): 0.2692 % / 0.6585 % ||T1||/||T2|| : 10.3342 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 10 | | 0.690101 | | 3 6 | 1 1 | 8 | | 0.690101 | +-----------------------------------------------------------------------------+ | 1 3 5 2 | 3 1 1 1 | 19 3 | (-) 69 | 0.027692 | | 1 3 5 2 | 5 1 1 1 | 21 3 | (-) 71 | 0.027692 | | 6 4 1 2 | 1 1 2 1 | 3 5 | (+) 354 | -0.023785 | | 7 1 1 2 | 1 2 2 1 | 3 6 | (+) 734 | -0.023785 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9773 Printed all single excitations greater than 0.199070 Printed all double excitations greater than 0.019263 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= 1.330288 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.905042 24.627453 2 1.133586 30.846432 3 1.330282 36.198813 Converged root to diff. 0.000006 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 8 3 -197.701628466527410 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 24.6275 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.7222 % Double Excitation Contribution (+/-): 0.0960 % / 99.1818 % ||T1||/||T2|| : 0.0853 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 10 | | -0.052516 | | 3 6 | 1 1 | 8 | | -0.052516 | | 6 3 | 1 1 | 5 | | 0.023848 | | 7 2 | 1 1 | 3 | | 0.023848 | +-----------------------------------------------------------------------------+ | 1 4 6 2 | 1 1 1 1 | 14 5 | (-) 365 | -0.694730 | | 3 1 5 2 | 2 2 1 1 | 13 6 | (-) 744 | -0.694730 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9859 Printed all single excitations greater than 0.016997 Printed all double excitations greater than 0.199276 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 30.8464 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 2.8749 % Double Excitation Contribution (+/-): 0.1114 % / 97.0136 % ||T1||/||T2|| : 0.1720 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 10 | | 0.109025 | | 3 6 | 1 1 | 8 | | -0.109025 | | 6 3 | 1 1 | 5 | | 0.046139 | | 7 2 | 1 1 | 3 | | -0.046139 | +-----------------------------------------------------------------------------+ | 1 4 6 2 | 1 1 1 1 | 14 5 | (-) 365 | 0.683845 | | 3 1 5 2 | 2 2 1 1 | 13 6 | (-) 744 | -0.683845 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9815 Printed all single excitations greater than 0.033911 Printed all double excitations greater than 0.197104 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 36.1988 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0723 % Double Excitation Contribution (+/-): 0.2692 % / 0.6585 % ||T1||/||T2|| : 10.3340 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 10 | | 0.690101 | | 3 6 | 1 1 | 8 | | 0.690101 | +-----------------------------------------------------------------------------+ | 1 3 5 2 | 3 1 1 1 | 19 3 | (-) 69 | 0.027692 | | 1 3 5 2 | 5 1 1 1 | 21 3 | (-) 71 | 0.027692 | | 6 4 1 2 | 1 1 2 1 | 3 5 | (+) 354 | -0.023785 | | 7 1 1 2 | 1 2 2 1 | 3 6 | (+) 734 | -0.023785 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9773 Printed all single excitations greater than 0.199070 Printed all double excitations greater than 0.019264 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= 1.133586 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.908671 24.726185 2 1.143948 31.128402 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= 1.143948 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.908485 24.721130 2 1.143431 31.114347 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= 1.143431 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.908494 24.721379 2 1.143456 31.115029 Converged root to diff. -0.000025 for root 2 in 4 iterations Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 8 2 -197.888454099568833 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 24.7214 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.7353 % Double Excitation Contribution (+/-): 0.0958 % / 99.1690 % ||T1||/||T2|| : 0.0861 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 10 | | -0.053085 | | 3 6 | 1 1 | 8 | | -0.053085 | | 6 3 | 1 1 | 5 | | 0.023942 | | 7 2 | 1 1 | 3 | | 0.023942 | +-----------------------------------------------------------------------------+ | 1 4 6 2 | 1 1 1 1 | 14 5 | (-) 365 | -0.694696 | | 3 1 5 2 | 2 2 1 1 | 13 6 | (-) 744 | -0.694696 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9859 Printed all single excitations greater than 0.017149 Printed all double excitations greater than 0.199263 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 31.1150 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 3.2017 % Double Excitation Contribution (+/-): 0.1121 % / 96.6862 % ||T1||/||T2|| : 0.1819 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 10 | | 0.115674 | | 3 6 | 1 1 | 8 | | -0.115674 | | 6 3 | 1 1 | 5 | | 0.047623 | | 7 2 | 1 1 | 3 | | -0.047623 | +-----------------------------------------------------------------------------+ | 1 4 6 2 | 1 1 1 1 | 14 5 | (-) 365 | 0.682364 | | 3 1 5 2 | 2 2 1 1 | 13 6 | (-) 744 | -0.682364 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9811 Printed all single excitations greater than 0.035787 Printed all double excitations greater than 0.196772 Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.908494 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.912520 24.830940 Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.912520 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.912455 24.829154 Converged root to diff. 0.000066 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 8 1 -198.119455776836048 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 24.8292 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.7502 % Double Excitation Contribution (+/-): 0.0956 % / 99.1542 % ||T1||/||T2|| : 0.0869 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 10 | | -0.053727 | | 3 6 | 1 1 | 8 | | -0.053727 | | 6 3 | 1 1 | 5 | | 0.024046 | | 7 2 | 1 1 | 3 | | 0.024046 | +-----------------------------------------------------------------------------+ | 1 4 6 2 | 1 1 1 1 | 14 5 | (-) 365 | -0.694657 | | 3 1 5 2 | 2 2 1 1 | 13 6 | (-) 744 | -0.694657 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9859 Printed all single excitations greater than 0.017322 Printed all double excitations greater than 0.199248 ******************************************************************************* ******************************************************************************* * * * * * SUMMARY OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* Total SCF energy: -198.6470960898 Total MP2 energy: -199.0183680150 Total CC2 energy: -199.0205629671 +=============================================================================+ | sym. | Exci. | CC2 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1Ag | 1 | 1.1859354 | 32.27094 | 260282.736 | 95.37 | | ^1Ag | 2 | 1.5365923 | 41.81280 | 337243.034 | 97.97 | | ^1Ag | 3 | 1.6103071 | 43.81868 | 353421.549 | 94.37 | +-----------------------------------------------------------------------------+ | ^3Ag | 1 | 1.0875093 | 29.59263 | 238680.692 | 99.11 | | ^3Ag | 2 | 1.3978796 | 38.03824 | 306799.111 | 99.74 | | ^3Ag | 3 | 1.4731106 | 40.08538 | 323310.393 | 99.59 | +-----------------------------------------------------------------------------+ | ^1B3u | 1 | 0.3751149 | 10.20740 | 82328.198 | 97.52 | | ^1B3u | 2 | 1.3166589 | 35.82811 | 288973.226 | 96.16 | | ^1B3u | 3 | 1.6972429 | 46.18433 | 372501.760 | 97.81 | +-----------------------------------------------------------------------------+ | ^3B3u | 1 | 0.3116248 | 8.47974 | 68393.729 | 99.24 | | ^3B3u | 2 | 1.2887827 | 35.06956 | 282855.096 | 98.76 | | ^3B3u | 3 | 1.6712789 | 45.47781 | 366803.328 | 99.27 | +-----------------------------------------------------------------------------+ | ^1B2u | 1 | 0.3751149 | 10.20740 | 82328.198 | 97.52 | | ^1B2u | 2 | 1.3166589 | 35.82811 | 288973.226 | 96.16 | | ^1B2u | 3 | 1.6972429 | 46.18433 | 372501.760 | 97.81 | +-----------------------------------------------------------------------------+ | ^3B2u | 1 | 0.3116248 | 8.47974 | 68393.729 | 99.24 | | ^3B2u | 2 | 1.2887827 | 35.06956 | 282855.096 | 98.76 | | ^3B2u | 3 | 1.6712789 | 45.47781 | 366803.328 | 99.27 | +-----------------------------------------------------------------------------+ | ^1B1g | 1 | 1.5247149 | 41.48960 | 334636.238 | 98.31 | | ^1B1g | 2 | 1.5365922 | 41.81280 | 337243.001 | 97.65 | | ^1B1g | 3 | 1.6545366 | 45.02223 | 363128.796 | 94.78 | +-----------------------------------------------------------------------------+ | ^3B1g | 1 | 1.4731111 | 40.08539 | 323310.515 | 99.59 | | ^3B1g | 2 | 1.5250207 | 41.49793 | 334703.363 | 99.27 | | ^3B1g | 3 | 1.6393875 | 44.61000 | 359803.970 | 97.59 | +-----------------------------------------------------------------------------+ | ^1B1u | 1 | 0.8196226 | 22.30306 | 179886.361 | 97.44 | | ^1B1u | 2 | 1.3788544 | 37.52054 | 302623.553 | 97.47 | | ^1B1u | 3 | 1.4725666 | 40.07057 | 323191.001 | 95.91 | +-----------------------------------------------------------------------------+ | ^3B1u | 1 | 0.5829551 | 15.86302 | 127943.865 | 99.55 | | ^3B1u | 2 | 1.2642647 | 34.40239 | 277474.027 | 99.40 | | ^3B1u | 3 | 1.3305286 | 36.20553 | 292017.275 | 99.19 | +-----------------------------------------------------------------------------+ | ^1B2g | 1 | 0.6381149 | 17.36399 | 140050.027 | 96.40 | | ^1B2g | 2 | 1.4948549 | 40.67707 | 328082.730 | 97.72 | | ^1B2g | 3 | 1.5766241 | 42.90212 | 346028.987 | 96.72 | +-----------------------------------------------------------------------------+ | ^3B2g | 1 | 0.5868139 | 15.96802 | 128790.774 | 99.06 | | ^3B2g | 2 | 1.4435992 | 39.28233 | 316833.396 | 99.36 | | ^3B2g | 3 | 1.5550226 | 42.31432 | 341288.008 | 98.90 | +-----------------------------------------------------------------------------+ | ^1B3g | 1 | 0.6381149 | 17.36399 | 140050.027 | 96.40 | | ^1B3g | 2 | 1.4948549 | 40.67707 | 328082.730 | 97.72 | | ^1B3g | 3 | 1.5766241 | 42.90212 | 346028.987 | 96.72 | +-----------------------------------------------------------------------------+ | ^3B3g | 1 | 0.5868139 | 15.96802 | 128790.774 | 99.06 | | ^3B3g | 2 | 1.4435992 | 39.28233 | 316833.396 | 99.36 | | ^3B3g | 3 | 1.5550226 | 42.31432 | 341288.008 | 98.90 | +-----------------------------------------------------------------------------+ | ^1Au | 1 | 1.3714744 | 37.31972 | 301003.842 | 97.62 | | ^1Au | 2 | 1.3788546 | 37.52054 | 302623.597 | 97.47 | | ^1Au | 3 | 1.8073078 | 49.17935 | 396658.219 | 95.32 | +-----------------------------------------------------------------------------+ | ^3Au | 1 | 1.3305289 | 36.20553 | 292017.344 | 99.19 | | ^3Au | 2 | 1.3719839 | 37.33358 | 301115.648 | 99.02 | | ^3Au | 3 | 1.7846013 | 48.56147 | 391674.704 | 97.97 | +=============================================================================+ Total energies in Hartree: 1 ^1Ag -197.8346275524 2 ^1Ag -197.4839706289 3 ^1Ag -197.4102558903 1 ^3Ag -197.9330537059 2 ^3Ag -197.6226833469 3 ^3Ag -197.5474524109 1 ^1B3u -198.6454480913 2 ^1B3u -197.7039040594 3 ^1B3u -197.3233200498 1 ^3B3u -198.7089382055 2 ^3B3u -197.7317803084 3 ^3B3u -197.3492840177 1 ^1B2u -198.6454480913 2 ^1B2u -197.7039040594 3 ^1B2u -197.3233200498 1 ^3B2u -198.7089382055 2 ^3B2u -197.7317803084 3 ^3B2u -197.3492840177 1 ^1B1g -197.4958480667 2 ^1B1g -197.4839707777 3 ^1B1g -197.3660264166 1 ^3B1g -197.5474518566 2 ^3B1g -197.4955422213 3 ^3B1g -197.3811754390 1 ^1B1u -198.2009403894 2 ^1B1u -197.6417085930 3 ^1B1u -197.5479964032 1 ^3B1u -198.4376078204 2 ^3B1u -197.7562982631 3 ^3B1u -197.6900343524 1 ^1B2g -198.3824480852 2 ^1B2g -197.5257080441 3 ^1B2g -197.4439388809 1 ^3B2g -198.4337490179 2 ^3B2g -197.5769637846 3 ^3B2g -197.4655403707 1 ^1B3g -198.3824480852 2 ^1B3g -197.5257080441 3 ^1B3g -197.4439388809 1 ^3B3g -198.4337490179 2 ^3B3g -197.5769637846 3 ^3B3g -197.4655403707 1 ^1Au -197.6490885387 2 ^1Au -197.6417083900 3 ^1Au -197.2132551223 1 ^3Au -197.6900340378 2 ^3Au -197.6485791130 3 ^3Au -197.2359616899 Total SCF energy: -198.6470960898 Total RSTAR energy: -199.0205629671 Total CCSD energy: -199.0264534369 +=============================================================================+ | sym. | Exci. | CCSD Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1Ag | 1 | 0.8827845 | 24.02179 | 193748.812 | 0.32 | | ^1Ag | 2 | 0.8929769 | 24.29914 | 195985.763 | 4.49 | | ^1Ag | 3 | 1.1583342 | 31.51988 | 254224.975 | 89.33 | +-----------------------------------------------------------------------------+ | ^3Ag | 1 | 1.0775259 | 29.32097 | 236489.591 | 98.83 | | ^3Ag | 2 | 1.3915501 | 37.86600 | 305409.940 | 99.66 | | ^3Ag | 3 | 1.4684524 | 39.95862 | 322288.050 | 99.55 | +-----------------------------------------------------------------------------+ | ^1B3u | 1 | 0.3731552 | 10.15407 | 81898.108 | 96.67 | | ^1B3u | 2 | 1.3098515 | 35.64287 | 287479.166 | 93.50 | | ^1B3u | 3 | 1.4735963 | 40.09860 | 323417.012 | 3.24 | +-----------------------------------------------------------------------------+ | ^3B3u | 1 | 0.3087686 | 8.40202 | 67766.882 | 99.10 | | ^3B3u | 2 | 1.2816791 | 34.87626 | 281296.036 | 98.28 | | ^3B3u | 3 | 1.4371317 | 39.10634 | 315413.937 | 9.54 | +-----------------------------------------------------------------------------+ | ^1B2u | 1 | 0.3731552 | 10.15407 | 81898.108 | 96.67 | | ^1B2u | 2 | 1.3098515 | 35.64287 | 287479.166 | 93.50 | | ^1B2u | 3 | 1.4735963 | 40.09860 | 323417.012 | 3.24 | +-----------------------------------------------------------------------------+ | ^3B2u | 1 | 0.3087686 | 8.40202 | 67766.882 | 99.10 | | ^3B2u | 2 | 1.2816791 | 34.87626 | 281296.036 | 98.28 | | ^3B2u | 3 | 1.4371317 | 39.10634 | 315413.937 | 9.54 | +-----------------------------------------------------------------------------+ | ^1B1g | 1 | 0.8827848 | 24.02180 | 193748.867 | 0.17 | | ^1B1g | 2 | 1.5223747 | 41.42592 | 334122.634 | 98.21 | | ^1B1g | 3 | 1.5306548 | 41.65124 | 335939.901 | 88.32 | +-----------------------------------------------------------------------------+ | ^3B1g | 1 | 0.8572102 | 23.32588 | 188135.889 | 0.66 | | ^3B1g | 2 | 1.4684540 | 39.95867 | 322288.401 | 99.55 | | ^3B1g | 3 | 1.4958093 | 40.70304 | 328292.201 | 68.73 | +-----------------------------------------------------------------------------+ | ^1B1u | 1 | 0.8165613 | 22.21976 | 179214.480 | 96.39 | | ^1B1u | 2 | 1.3746111 | 37.40507 | 301692.265 | 90.56 | | ^1B1u | 3 | 1.4105145 | 38.38205 | 309572.150 | 41.84 | +-----------------------------------------------------------------------------+ | ^3B1u | 1 | 0.5764111 | 15.68494 | 126507.615 | 99.47 | | ^3B1u | 2 | 1.0137808 | 27.58638 | 222499.174 | 1.22 | | ^3B1u | 3 | 1.0172430 | 27.68059 | 223259.033 | 2.11 | +-----------------------------------------------------------------------------+ | ^1B2g | 1 | 0.6241443 | 16.98383 | 136983.841 | 92.89 | | ^1B2g | 2 | 1.2668299 | 34.47220 | 278037.030 | 5.55 | | ^1B2g | 3 | 1.4851603 | 40.41327 | 325955.008 | 94.55 | +-----------------------------------------------------------------------------+ | ^3B2g | 1 | 0.5804864 | 15.79584 | 127402.034 | 98.65 | | ^3B2g | 2 | 1.1993337 | 32.63553 | 263223.329 | 11.81 | | ^3B2g | 3 | 1.4341369 | 39.02485 | 314756.675 | 98.93 | +-----------------------------------------------------------------------------+ | ^1B3g | 1 | 0.6241443 | 16.98383 | 136983.841 | 92.89 | | ^1B3g | 2 | 1.2668299 | 34.47220 | 278037.030 | 5.55 | | ^1B3g | 3 | 1.4851603 | 40.41327 | 325955.008 | 94.55 | +-----------------------------------------------------------------------------+ | ^3B3g | 1 | 0.5804864 | 15.79584 | 127402.034 | 98.65 | | ^3B3g | 2 | 1.1993337 | 32.63553 | 263223.329 | 11.81 | | ^3B3g | 3 | 1.4341369 | 39.02485 | 314756.675 | 98.93 | +-----------------------------------------------------------------------------+ | ^1Au | 1 | 1.0089447 | 27.45478 | 221437.773 | 0.28 | | ^1Au | 2 | 1.3738294 | 37.38380 | 301520.701 | 97.38 | | ^1Au | 3 | 1.3746111 | 37.40507 | 301692.265 | 90.56 | +-----------------------------------------------------------------------------+ | ^3Au | 1 | 1.0137811 | 27.58639 | 222499.223 | 1.22 | | ^3Au | 2 | 1.3314243 | 36.22990 | 292213.861 | 99.18 | | ^3Au | 3 | 1.3380267 | 36.40956 | 293662.917 | 66.61 | +=============================================================================+ Total energies in Hartree: 1 ^1Ag -198.1436688874 2 ^1Ag -198.1334765861 3 ^1Ag -197.8681192117 1 ^3Ag -197.9489275651 2 ^3Ag -197.6349033478 3 ^3Ag -197.5580010213 1 ^1B3u -198.6532981965 2 ^1B3u -197.7166019656 3 ^1B3u -197.5528570885 1 ^3B3u -198.7176848001 2 ^3B3u -197.7447743807 3 ^3B3u -197.5893217816 1 ^1B2u -198.6532981965 2 ^1B2u -197.7166019656 3 ^1B2u -197.5528570885 1 ^3B2u -198.7176848001 2 ^3B2u -197.7447743807 3 ^3B2u -197.5893217816 1 ^1B1g -198.1436686370 2 ^1B1g -197.5040786887 3 ^1B1g -197.4957986084 1 ^3B1g -198.1692432476 2 ^3B1g -197.5579994223 3 ^3B1g -197.5306440962 1 ^1B1u -198.2098921781 2 ^1B1u -197.6518423217 3 ^1B1u -197.6159389245 1 ^3B1u -198.4500423247 2 ^3B1u -198.0126725967 3 ^3B1u -198.0092104255 1 ^1B2g -198.4023091291 2 ^1B2g -197.7596235019 3 ^1B2g -197.5412931306 1 ^3B2g -198.4459670523 2 ^3B2g -197.8271196905 3 ^3B2g -197.5923164877 1 ^1B3g -198.4023091291 2 ^1B3g -197.7596235019 3 ^1B3g -197.5412931306 1 ^3B3g -198.4459670523 2 ^3B3g -197.8271196905 3 ^3B3g -197.5923164877 1 ^1Au -198.0175086958 2 ^1Au -197.6526240229 3 ^1Au -197.6518423219 1 ^3Au -198.0126723753 2 ^3Au -197.6950291104 3 ^3Au -197.6884267246 Total SCF energy: -198.6470960898 Total RSTAR energy: -199.0264534369 Total CC3 energy: -199.0319104170 +=============================================================================+ | sym. | Exci. | CC3 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1Ag | 1 | 0.7615203 | 20.72202 | 167134.391 | 0.23 | | ^1Ag | 2 | 0.7799768 | 21.22425 | 171185.110 | 2.46 | | ^1Ag | 3 | 1.1400269 | 31.02171 | 250206.972 | 84.52 | +-----------------------------------------------------------------------------+ | ^3Ag | 1 | 1.0772279 | 29.31286 | 236424.187 | 98.71 | | ^3Ag | 2 | 1.3897286 | 37.81644 | 305010.165 | 99.62 | | ^3Ag | 3 | 1.4661786 | 39.89675 | 321789.011 | 99.51 | +-----------------------------------------------------------------------------+ | ^1B3u | 1 | 0.3726609 | 10.14062 | 81789.613 | 96.27 | | ^1B3u | 2 | 1.3073139 | 35.57382 | 286922.236 | 86.17 | | ^1B3u | 3 | 1.3566406 | 36.91607 | 297748.200 | 7.43 | +-----------------------------------------------------------------------------+ | ^3B3u | 1 | 0.3088559 | 8.40440 | 67786.043 | 99.01 | | ^3B3u | 2 | 1.2799911 | 34.83033 | 280925.568 | 96.88 | | ^3B3u | 3 | 1.3221662 | 35.97797 | 290181.946 | 16.66 | +-----------------------------------------------------------------------------+ | ^1B2u | 1 | 0.3726609 | 10.14062 | 81789.613 | 96.27 | | ^1B2u | 2 | 1.3073139 | 35.57382 | 286922.236 | 86.17 | | ^1B2u | 3 | 1.3566406 | 36.91607 | 297748.200 | 7.43 | +-----------------------------------------------------------------------------+ | ^3B2u | 1 | 0.3088559 | 8.40440 | 67786.043 | 99.01 | | ^3B2u | 2 | 1.2799911 | 34.83033 | 280925.568 | 96.88 | | ^3B2u | 3 | 1.3221662 | 35.97797 | 290181.946 | 16.66 | +-----------------------------------------------------------------------------+ | ^1B1g | 1 | 0.7615199 | 20.72201 | 167134.293 | 0.12 | | ^1B1g | 2 | 1.3910958 | 37.85364 | 305310.239 | 1.47 | | ^1B1g | 3 | 1.5205747 | 41.37694 | 333727.567 | 98.06 | +-----------------------------------------------------------------------------+ | ^3B1g | 1 | 0.7295563 | 19.85224 | 160119.089 | 0.44 | | ^3B1g | 2 | 1.3262631 | 36.08945 | 291081.104 | 3.43 | | ^3B1g | 3 | 1.4661805 | 39.89680 | 321789.417 | 99.51 | +-----------------------------------------------------------------------------+ | ^1B1u | 1 | 0.8102874 | 22.04904 | 177837.521 | 96.01 | | ^1B1u | 2 | 1.2322131 | 33.53023 | 270439.524 | 1.80 | | ^1B1u | 3 | 1.2636205 | 34.38486 | 277332.632 | 10.45 | +-----------------------------------------------------------------------------+ | ^3B1u | 1 | 0.5754947 | 15.66001 | 126306.482 | 99.43 | | ^3B1u | 2 | 0.9124556 | 24.82918 | 200260.854 | 0.75 | | ^3B1u | 3 | 0.9166041 | 24.94207 | 201171.350 | 1.26 | +-----------------------------------------------------------------------------+ | ^1B2g | 1 | 0.6202065 | 16.87668 | 136119.590 | 90.68 | | ^1B2g | 2 | 1.1505677 | 31.30854 | 252520.425 | 6.10 | | ^1B2g | 3 | 1.4787660 | 40.23927 | 324551.627 | 92.16 | +-----------------------------------------------------------------------------+ | ^3B2g | 1 | 0.5788724 | 15.75192 | 127047.807 | 98.28 | | ^3B2g | 2 | 1.0781113 | 29.33690 | 236618.080 | 11.92 | | ^3B2g | 3 | 1.4300894 | 38.91471 | 313868.343 | 98.64 | +-----------------------------------------------------------------------------+ | ^1B3g | 1 | 0.6202065 | 16.87668 | 136119.590 | 90.68 | | ^1B3g | 2 | 1.1505677 | 31.30854 | 252520.425 | 6.10 | | ^1B3g | 3 | 1.4787660 | 40.23927 | 324551.627 | 92.16 | +-----------------------------------------------------------------------------+ | ^3B3g | 1 | 0.5788724 | 15.75192 | 127047.807 | 98.28 | | ^3B3g | 2 | 1.0781113 | 29.33690 | 236618.080 | 11.92 | | ^3B3g | 3 | 1.4300894 | 38.91471 | 313868.343 | 98.64 | +-----------------------------------------------------------------------------+ | ^1Au | 1 | 0.9071182 | 24.68394 | 199089.436 | 0.18 | | ^1Au | 2 | 1.2322179 | 33.53036 | 270440.577 | 1.80 | | ^1Au | 3 | 1.3729989 | 37.36120 | 301338.435 | 97.08 | +-----------------------------------------------------------------------------+ | ^3Au | 1 | 0.9124546 | 24.82915 | 200260.644 | 0.75 | | ^3Au | 2 | 1.1434563 | 31.11503 | 250959.651 | 3.20 | | ^3Au | 3 | 1.3302820 | 36.19881 | 291963.138 | 99.07 | +=============================================================================+ Total energies in Hartree: 1 ^1Ag -198.2703900922 2 ^1Ag -198.2519336591 3 ^1Ag -197.8918835578 1 ^3Ag -197.9546825491 2 ^3Ag -197.6421818363 3 ^3Ag -197.5657317877 1 ^1B3u -198.6592495165 2 ^1B3u -197.7245965077 3 ^1B3u -197.6752697856 1 ^3B3u -198.7230544768 2 ^3B3u -197.7519193373 3 ^3B3u -197.7097441733 1 ^1B2u -198.6592495165 2 ^1B2u -197.7245965077 3 ^1B2u -197.6752697856 1 ^3B2u -198.7230544768 2 ^3B2u -197.7519193373 3 ^3B2u -197.7097441733 1 ^1B1g -198.2703905393 2 ^1B1g -197.6408145970 3 ^1B1g -197.5113357256 1 ^3B1g -198.3023541618 2 ^3B1g -197.7056473106 3 ^3B1g -197.5657299409 1 ^1B1u -198.2216230415 2 ^1B1u -197.7996972672 3 ^1B1u -197.7682899553 1 ^3B1u -198.4564157351 2 ^3B1u -198.1194548176 3 ^3B1u -198.1153062969 1 ^1B2g -198.4117039259 2 ^1B2g -197.8813426937 3 ^1B2g -197.5531443822 1 ^3B2g -198.4530380113 2 ^3B2g -197.9537991055 3 ^3B2g -197.6018210099 1 ^1B3g -198.4117039259 2 ^1B3g -197.8813426937 3 ^1B3g -197.5531443822 1 ^3B3g -198.4530380113 2 ^3B3g -197.9537991055 3 ^3B3g -197.6018210099 1 ^1Au -198.1247921924 2 ^1Au -197.7996924713 3 ^1Au -197.6589114707 1 ^3Au -198.1194557768 2 ^3Au -197.8884540996 3 ^3Au -197.7016284665 1 a.u. = 27.21138 eV. 1 a.u. = 219474.62934 cm-1. ******************************************************************************* ******************************************************************************* * * * * * END OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* CPU and wall time for CC : 1468.490 268.344 Date and time (Linux) : Wed Oct 9 10:05:55 2019 Host name : nazare073.cluster .-------------------------------------. | End of Coupled Cluster Section (CC) | `-------------------------------------' Total CPU time used in DALTON: 24 minutes 29 seconds Total wall time used in DALTON: 4 minutes 28 seconds Date and time (Linux) : Wed Oct 9 10:05:55 2019 Host name : nazare073.cluster