************************************************************************ *************** 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 11:31:36 2019 Host name : nazare020.cluster * Work memory size : 6400000000 = 47.684 gigabytes. * Directories for basis set searches: 1) /home/CEISAM/jacquemin-d/TITOU/F2/TZ-FC 2) /home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis Compilation information ----------------------- Who compiled | blondel-a Host | jaws.cluster System | Linux-3.10.0-862.9.1.el7.x86_64 CMake generator | Unix Makefiles Processor | x86_64 64-bit integers | ON MPI | OFF Fortran compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/ifort Fortran compiler version | ifort (IFORT) 18.0.3 20180410 C compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/icc C compiler version | icc (ICC) 18.0.3 20180410 C++ compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/icpc C++ compiler version | icpc (ICC) 18.0.3 20180410 Static linking | ON Last Git revision | 9303ffee678b31bc7478a34c517e03bc6fdd0083 Git branch | master Configuration time | 2018-07-26 15:11:23.544354 Content of the .dal input file ---------------------------------- **DALTON INPUT .RUN WAVE FUNCTIONS **INTEGRALS .DIPLEN .DEROVL .DERHAM **WAVE FUNCTIONS .CC *CC INP .CC2 .CCSD .CC3 .FREEZE 2 0 *CCEXCI .NCCEXCI 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 **END OF DALTON INPUT Content of the .mol file ---------------------------- BASIS cc-pVTZ N2/Scan Dalton Run w/o symmetry AtomTypes=1 Charge=0 Cartesian Charge=9.0 Atoms=2 F 0.0000000 0.0000000000 0.000 F 0.00000000 0.0000000000 1.400 ******************************************************************* *********** 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-pVTZ" SYMADD: Requested addition of symmetry -------------------------------------- Symmetry test threshold: 5.00E-06 @ The molecule is centered at center of mass and rotated @ so principal axes of inertia are along coordinate axes. Symmetry class found: D(oo,h) Symmetry Independent Centres ---------------------------- 9 : 0.00000000 0.00000000 0.70000000 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-pVTZ" from the basis set library. label atoms charge prim cont basis ---------------------------------------------------------------------- F 2 9.0000 47 35 [10s5p2d1f|4s3p2d1f] ---------------------------------------------------------------------- total: 2 18.0000 94 70 ---------------------------------------------------------------------- Cartesian basis used. (Note that d, f, ... atomic GTOs are not all normalized.) Threshold for neglecting AO integrals: 1.00D-12 Cartesian Coordinates (a.u.) ---------------------------- Total number of coordinates: 6 F / 1 : 1 x 0.0000000000 2 y 0.0000000000 3 z 0.7000000000 F / 2 : 4 x 0.0000000000 5 y 0.0000000000 6 z -0.7000000000 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: 0.740848 0.000000 Max interatomic separation is 0.7408 Angstrom ( 1.4000 Bohr) between atoms 2 and 1, "F _2" and "F _1". Min YX interatomic separation is 0.7408 Angstrom ( 1.4000 Bohr) @ WARNING: Number of short HX and YX bond lengths: 0 1 @ WARNING: If not intentional, maybe your coordinates were in Angstrom, @ WARNING: but "Angstrom" was not specified in .mol file Bond distances (Angstrom): -------------------------- atom 1 atom 2 distance ------ ------ -------- bond distance: F _2 F _1 0.740848 Principal moments of inertia (u*A**2) and principal axes -------------------------------------------------------- IA 0.000000 0.000000 0.000000 1.000000 IB 5.213693 0.000000 1.000000 0.000000 IC 5.213693 1.000000 0.000000 0.000000 Rotational constants -------------------- @ The molecule is linear. B = 96933.02 MHz ( 3.233338 cm-1) @ Nuclear repulsion energy : 57.857142857143 Hartree Symmetry Orbitals ----------------- Number of orbitals in each symmetry: 16 8 8 3 16 8 8 3 Symmetry Ag ( 1) 1 F s 1 + 2 2 F s 3 + 4 3 F s 5 + 6 4 F s 7 + 8 5 F pz 13 - 14 6 F pz 19 - 20 7 F pz 25 - 26 8 F dxx 27 + 28 9 F dyy 33 + 34 10 F dzz 37 + 38 11 F dxx 39 + 40 12 F dyy 45 + 46 13 F dzz 49 + 50 14 F fxxz 55 - 56 15 F fyyz 65 - 66 16 F fzzz 69 - 70 Symmetry B3u( 2) 17 F px 9 + 10 18 F px 15 + 16 19 F px 21 + 22 20 F dxz 31 - 32 21 F dxz 43 - 44 22 F fxxx 51 + 52 23 F fxyy 57 + 58 24 F fxzz 61 + 62 Symmetry B2u( 3) 25 F py 11 + 12 26 F py 17 + 18 27 F py 23 + 24 28 F dyz 35 - 36 29 F dyz 47 - 48 30 F fxxy 53 + 54 31 F fyyy 63 + 64 32 F fyzz 67 + 68 Symmetry B1g( 4) 33 F dxy 29 + 30 34 F dxy 41 + 42 35 F fxyz 59 - 60 Symmetry B1u( 5) 36 F s 1 - 2 37 F s 3 - 4 38 F s 5 - 6 39 F s 7 - 8 40 F pz 13 + 14 41 F pz 19 + 20 42 F pz 25 + 26 43 F dxx 27 - 28 44 F dyy 33 - 34 45 F dzz 37 - 38 46 F dxx 39 - 40 47 F dyy 45 - 46 48 F dzz 49 - 50 49 F fxxz 55 + 56 50 F fyyz 65 + 66 51 F fzzz 69 + 70 Symmetry B2g( 6) 52 F px 9 - 10 53 F px 15 - 16 54 F px 21 - 22 55 F dxz 31 + 32 56 F dxz 43 + 44 57 F fxxx 51 - 52 58 F fxyy 57 - 58 59 F fxzz 61 - 62 Symmetry B3g( 7) 60 F py 11 - 12 61 F py 17 - 18 62 F py 23 - 24 63 F dyz 35 + 36 64 F dyz 47 + 48 65 F fxxy 53 - 54 66 F fyyy 63 - 64 67 F fyzz 67 - 68 Symmetry Au ( 8) 68 F dxy 29 - 30 69 F dxy 41 - 42 70 F fxyz 59 + 60 Symmetries of electric field: B3u(2) B2u(3) B1u(5) Symmetries of magnetic field: B3g(7) B2g(6) B1g(4) .---------------------------------------. | Starting in Integral Section (HERMIT) | `---------------------------------------' *************************************************************************************** ****************** Output from **INTEGRALS input processing (HERMIT) ****************** *************************************************************************************** ************************************************************************* ****************** Output from HERMIT input processing ****************** ************************************************************************* Default print level: 1 * Nuclear model: Point charge Calculation of one- and two-electron Hamiltonian integrals. The following one-electron property integrals are calculated as requested: - overlap integrals - dipole length integrals - Geometrical derivatives of overlap integrals - Geometrical derivatives of one-electron Hamiltonian integrals Center of mass (bohr): 0.000000000000 0.000000000000 0.000000000000 Operator center (bohr): 0.000000000000 0.000000000000 0.000000000000 Gauge origin (bohr): 0.000000000000 0.000000000000 0.000000000000 Dipole origin (bohr): 0.000000000000 0.000000000000 0.000000000000 ************************************************************************ ************************** Output from HERINT ************************** ************************************************************************ Nuclear contribution to dipole moments -------------------------------------- All dipole components are zero by symmetry Threshold for neglecting two-electron integrals: 1.00D-12 HERMIT - Number of two-electron integrals written: 405067 ( 13.1% ) HERMIT - Megabytes written: 4.644 Time used in TWOINT is 0.32 seconds Total CPU time used in HERMIT: 0.34 seconds Total wall time used in HERMIT: 0.09 seconds .----------------------------------. | End of Integral Section (HERMIT) | `----------------------------------' .--------------------------------------------. | Starting in Wave Function Section (SIRIUS) | `--------------------------------------------' NCCEXCI for singlet: 3 3 3 3 3 3 3 3 NCCEXCI for triplet: 3 3 3 3 3 3 3 3 *** Output from Huckel module : Using EWMO model: F Using EHT model: T Number of Huckel orbitals each symmetry: 3 1 1 0 3 1 1 0 Huckel EHT eigenvalues for symmetry : 1 -26.496021 -2.263869 -0.629950 Huckel EHT eigenvalues for symmetry : 2 -0.964625 Huckel EHT eigenvalues for symmetry : 3 -0.964625 Huckel EHT eigenvalues for symmetry : 5 -26.453360 -1.260442 -0.266759 Huckel EHT eigenvalues for symmetry : 6 -0.495375 Huckel EHT eigenvalues for symmetry : 7 -0.495375 ********************************************************************** *SIRIUS* a direct, restricted step, second order MCSCF program * ********************************************************************** Date and time (Linux) : Wed Oct 9 11:31:36 2019 Host name : nazare020.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 70 | 16 8 8 3 16 8 8 3 @ Number of basis functions 70 | 16 8 8 3 16 8 8 3 ** Automatic occupation of RHF orbitals ** -- Initial occupation of symmetries is determined from extended Huckel guess. -- Initial occupation of symmetries is : @ Occupied SCF orbitals 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 -196.022703702 6.38D+00 -1.96D+02 3 1 1 0 2 1 1 0 Virial theorem: -V/T = 1.957551 @ MULPOP F _1 -0.00; F _2 -0.00; 1 Level shift: doubly occupied orbital energies shifted by -2.00D-01 ----------------------------------------------------------------------------- @ 2 -197.050708791 1.64D+00 -1.03D+00 3 1 1 0 2 1 1 0 Virial theorem: -V/T = 1.948418 @ MULPOP F _1 0.00; F _2 0.00; 2 Level shift: doubly occupied orbital energies shifted by -1.00D-01 ----------------------------------------------------------------------------- @ 3 -197.136091161 5.29D-01 -8.54D-02 3 1 1 0 2 1 1 0 Virial theorem: -V/T = 1.964917 @ MULPOP F _1 -0.00; F _2 -0.00; 3 Level shift: doubly occupied orbital energies shifted by -5.00D-02 ----------------------------------------------------------------------------- @ 4 -197.144996146 7.72D-02 -8.90D-03 3 1 1 0 2 1 1 0 Virial theorem: -V/T = 1.960131 @ MULPOP F _1 0.00; F _2 0.00; 4 Level shift: doubly occupied orbital energies shifted by -1.25D-02 ----------------------------------------------------------------------------- @ 5 -197.145411017 1.19D-02 -4.15D-04 3 1 1 0 2 1 1 0 Virial theorem: -V/T = 1.960681 @ MULPOP F _1 -0.00; F _2 -0.00; ----------------------------------------------------------------------------- @ 6 -197.145419098 1.52D-03 -8.08D-06 3 1 1 0 2 1 1 0 Virial theorem: -V/T = 1.960594 @ MULPOP F _1 0.00; F _2 0.00; ----------------------------------------------------------------------------- @ 7 -197.145419243 2.84D-04 -1.45D-07 3 1 1 0 2 1 1 0 Virial theorem: -V/T = 1.960603 @ MULPOP F _1 -0.00; F _2 -0.00; ----------------------------------------------------------------------------- @ 8 -197.145419246 1.14D-05 -2.94D-09 3 1 1 0 2 1 1 0 Virial theorem: -V/T = 1.960600 @ MULPOP F _1 0.00; F _2 0.00; ----------------------------------------------------------------------------- @ 9 -197.145419246 4.73D-07 -5.40D-12 3 1 1 0 2 1 1 0 @ *** DIIS converged in 9 iterations ! @ Converged SCF energy, gradient: -197.145419245628 4.73D-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 -26.41037282 -2.75412284 -1.08249383 0.69961346 0.78497848 1.79210638 2.59288510 3.38018956 5.07728972 6.64204895 7.74061893 8.64932889 9.53598903 13.10799922 14.75101348 22.17241718 2 B3u -1.30389087 0.70125023 2.40019444 3.64711427 6.69111909 7.16095709 8.69643278 9.90279385 3 B2u -1.30389087 0.70125023 2.40019444 3.64711427 6.69111909 7.16095709 8.69643278 9.90279385 4 B1g 1.79210638 6.64204895 8.64932889 5 B1u -26.39796568 -1.23814211 0.58850532 1.41997305 1.94546815 2.69941866 3.56064393 4.20910768 8.18973484 8.84443613 9.14129227 9.67553704 10.72678770 17.90276265 22.62658663 59.17663269 6 B2g -0.32144125 0.99903357 3.30768534 4.87431954 7.84958181 8.13074212 9.84170507 12.93161583 7 B3g -0.32144125 0.99903357 3.30768534 4.87431954 7.84958181 8.13074212 9.84170507 12.93161583 8 Au 2.69941866 8.84443613 9.67553704 E(LUMO) : 0.58850532 au (symmetry 5) - E(HOMO) : -0.32144125 au (symmetry 6) ------------------------------------------ gap : 0.90994657 au --- Writing SIRIFC interface file CPU and wall time for SCF : 0.141 0.029 .-----------------------------------. | --- Final results from SIRIUS --- | `-----------------------------------' @ Spin multiplicity: 1 @ Spatial symmetry: 1 ( irrep Ag in D2h ) @ Total charge of molecule: 0 @ Final HF energy: -197.145419245628 @ Nuclear repulsion: 57.857142857143 @ Electronic energy: -255.002562102771 @ Final gradient norm: 0.000000472699 Date and time (Linux) : Wed Oct 9 11:31:36 2019 Host name : nazare020.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 0.7024 -0.0428 0.0205 -0.0477 0.0315 -0.0000 -0.1691 2 F :s -0.0105 0.5731 0.3233 0.1431 0.1023 -0.0000 -0.9238 3 F :s 0.0072 -0.0086 -0.0170 0.4900 0.0617 0.0000 0.6649 4 F :s 0.0005 -0.1395 0.1717 -1.8702 0.1632 -0.0000 -0.8435 5 F :pz -0.0110 -0.4728 0.7128 0.1571 -0.1479 -0.0000 0.4427 6 F :pz 0.0070 0.1225 -0.0871 0.1703 -0.5309 0.0000 -1.1148 7 F :pz 0.0041 0.1425 -0.1305 0.0591 1.4628 0.0000 0.9041 8 F :dxx 0.0006 -0.0052 0.0048 0.0471 -0.0081 0.0025 0.0771 9 F :dyy 0.0006 -0.0052 0.0048 0.0471 -0.0081 -0.0025 0.0771 10 F :dzz 0.0013 0.0191 -0.0172 0.0557 0.0286 0.0000 0.0764 11 F :dxx 0.0019 -0.0124 0.0015 0.3516 0.0437 0.2933 0.6604 12 F :dyy 0.0019 -0.0124 0.0015 0.3516 0.0437 -0.2933 0.6604 13 F :dzz 0.0005 0.0068 -0.0202 0.3920 -0.0200 0.0000 -0.0190 14 F :fxxz -0.0002 -0.0008 -0.0013 -0.0066 0.0383 -0.0047 0.0476 15 F :fyyz -0.0002 -0.0008 -0.0013 -0.0066 0.0383 0.0047 0.0476 16 F :fzzz 0.0001 -0.0075 0.0041 -0.0139 0.0473 0.0000 0.1019 Orbital 8 9 10 11 12 13 1 F :s 0.5981 0.4241 -0.0000 0.4023 -0.0000 0.6419 2 F :s 2.6442 1.6669 -0.0000 1.4350 -0.0000 1.9650 3 F :s -0.6045 0.1838 0.0000 -0.7673 0.0000 -1.2047 4 F :s 0.3078 -0.9294 0.0000 -0.1359 0.0000 0.0172 5 F :pz 1.0659 -1.6875 0.0000 0.1484 -0.0000 -0.0200 6 F :pz -1.8568 3.2680 -0.0000 1.5489 -0.0000 -3.4554 7 F :pz 0.1706 0.5644 0.0000 -0.6646 -0.0000 0.2218 8 F :dxx -0.0987 -0.0237 -0.1011 0.0839 -0.3940 -0.0675 9 F :dyy -0.0987 -0.0237 0.1011 0.0839 0.3940 -0.0675 10 F :dzz -0.0809 -0.0110 0.0000 -0.5042 0.0000 -0.3621 11 F :dxx -0.4824 0.2140 0.1071 -0.3781 0.1571 -0.4861 12 F :dyy -0.4824 0.2140 -0.1071 -0.3781 -0.1571 -0.4861 13 F :dzz -0.8346 -0.7056 0.0000 0.1415 0.0000 0.0979 14 F :fxxz 0.1190 -0.1608 0.2868 -0.2222 -0.0998 0.5685 15 F :fyyz 0.1190 -0.1608 -0.2868 -0.2222 0.0998 0.5685 16 F :fzzz 0.1647 -0.3124 0.0000 -0.3166 0.0000 0.5090 Molecular orbitals for symmetry species 2 (B3u) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 F :px 0.7157 -0.1444 0.0220 -2.3325 0.0000 0.6922 0.0706 2 F :px -0.0392 -0.7493 0.5677 3.8064 0.0000 -0.4543 3.0766 3 F :px -0.1349 0.7917 -0.1732 0.2332 -0.0000 -0.2145 -0.4004 4 F :dxz -0.0271 0.0219 0.0159 0.0313 0.0000 0.5358 -0.1608 5 F :dxz -0.0311 0.0274 0.6782 -0.0108 -0.0000 -0.3353 0.0603 6 F :fxxx -0.0006 0.0562 -0.0277 -0.2796 -0.1344 0.0414 -0.5470 7 F :fxyy -0.0006 0.0562 -0.0277 -0.2796 0.4033 0.0414 -0.5470 8 F :fxzz 0.0092 0.0499 -0.0266 -0.3158 -0.0000 -0.2231 -0.4635 Orbital 8 1 F :px 0.5835 2 F :px -0.7086 3 F :px -0.1743 4 F :dxz -0.6355 5 F :dxz 0.4378 6 F :fxxx 0.2008 7 F :fxyy 0.2008 8 F :fxzz -0.3556 Molecular orbitals for symmetry species 3 (B2u) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 F :py 0.7157 -0.1444 0.0220 -2.3325 -0.0000 0.6922 0.0706 2 F :py -0.0392 -0.7493 0.5677 3.8064 0.0000 -0.4543 3.0766 3 F :py -0.1349 0.7917 -0.1732 0.2332 -0.0000 -0.2145 -0.4004 4 F :dyz -0.0271 0.0219 0.0159 0.0313 -0.0000 0.5358 -0.1608 5 F :dyz -0.0311 0.0274 0.6782 -0.0108 0.0000 -0.3353 0.0603 6 F :fxxy -0.0006 0.0562 -0.0277 -0.2796 0.4033 0.0414 -0.5470 7 F :fyyy -0.0006 0.0562 -0.0277 -0.2796 -0.1344 0.0414 -0.5470 8 F :fyzz 0.0092 0.0499 -0.0266 -0.3158 0.0000 -0.2231 -0.4635 Orbital 8 1 F :py 0.5835 2 F :py -0.7086 3 F :py -0.1743 4 F :dyz -0.6355 5 F :dyz 0.4378 6 F :fxxy 0.2008 7 F :fyyy 0.2008 8 F :fyzz -0.3556 Molecular orbitals for symmetry species 4 (B1g) ------------------------------------------------ Orbital 1 2 3 1 F :dxy 0.0051 -0.2022 0.7879 2 F :dxy 0.5866 0.2143 -0.3141 3 F :fxyz -0.0093 0.5736 0.1996 Molecular orbitals for symmetry species 5 (B1u) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 F :s 0.7035 0.0019 -0.0547 -0.0273 0.0672 0.0000 0.0378 2 F :s -0.0101 0.6381 -0.4422 0.0823 -0.2332 0.0000 0.4638 3 F :s 0.0047 -0.0048 0.1153 0.8503 -0.2462 -0.0000 -1.6327 4 F :s -0.0007 0.1784 -7.7422 -16.0313 7.5973 -0.0000 9.4081 5 F :pz -0.0108 0.3389 -0.0302 0.2102 0.5297 -0.0000 1.2488 6 F :pz 0.0109 -0.0244 0.2196 1.2746 -0.3337 0.0000 -0.2946 7 F :pz 0.0040 -0.0805 3.4338 4.4384 -2.6743 0.0000 -2.3701 8 F :dxx 0.0004 0.0027 0.0083 0.0755 -0.0385 0.0043 -0.1515 9 F :dyy 0.0004 0.0027 0.0083 0.0755 -0.0385 -0.0043 -0.1515 10 F :dzz 0.0017 -0.0048 0.0115 0.0466 0.0136 -0.0000 -0.0887 11 F :dxx 0.0010 0.0061 0.1486 0.7100 -0.3962 -0.4780 -1.1696 12 F :dyy 0.0010 0.0061 0.1486 0.7100 -0.3962 0.4780 -1.1696 13 F :dzz 0.0006 -0.0135 -0.0319 0.4782 0.2388 0.0000 -1.5246 14 F :fxxz -0.0002 0.0001 0.0085 -0.0517 -0.0109 0.0120 0.0975 15 F :fyyz -0.0002 0.0001 0.0085 -0.0517 -0.0109 -0.0120 0.0975 16 F :fzzz -0.0008 0.0023 0.0194 -0.0175 -0.0433 -0.0000 0.0710 Orbital 8 9 10 11 12 1 F :s 0.4031 -0.0269 -0.0000 -0.0761 -0.0000 2 F :s 2.1151 -0.4857 -0.0000 -0.2389 -0.0000 3 F :s -0.7795 -2.2947 -0.0000 0.2916 0.0000 4 F :s 8.7360 3.5807 0.0000 1.8675 0.0000 5 F :pz -1.4007 -0.8664 -0.0000 -1.2509 0.0000 6 F :pz 0.7554 2.7911 0.0000 0.9943 -0.0000 7 F :pz -2.1572 -0.1013 -0.0000 -0.1285 -0.0000 8 F :dxx -0.0641 -0.2517 -0.3759 0.1047 -0.1863 9 F :dyy -0.0641 -0.2517 0.3759 0.1047 0.1863 10 F :dzz -0.1259 -0.1644 0.0000 0.0175 0.0000 11 F :dxx -1.0334 -0.7942 0.3430 -0.2712 -0.1173 12 F :dyy -1.0334 -0.7942 -0.3430 -0.2712 0.1173 13 F :dzz -0.2857 -1.8490 -0.0000 0.1006 0.0000 14 F :fxxz -0.1053 0.2037 -0.2141 0.3057 0.4911 15 F :fyyz -0.1053 0.2037 0.2141 0.3057 -0.4911 16 F :fzzz -0.0700 0.2839 0.0000 -0.2856 -0.0000 Molecular orbitals for symmetry species 6 (B2g) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 F :px 0.7740 0.2987 -0.9395 2.6942 -0.0000 -0.1622 -0.9748 2 F :px 0.0362 0.7171 0.0164 -5.9179 0.0000 0.2528 6.5015 3 F :px 0.2740 -1.9392 -0.8186 -0.3972 0.0000 0.7743 -0.1519 4 F :dxz 0.0075 -0.0032 0.0140 -0.0087 0.0000 0.3151 0.1322 5 F :dxz -0.0006 0.1785 1.8498 1.5297 -0.0000 -1.6857 -1.6324 6 F :fxxx 0.0015 -0.0485 -0.0570 0.3184 -0.1568 0.1200 -0.7353 7 F :fxyy 0.0015 -0.0485 -0.0570 0.3184 0.4704 0.1200 -0.7353 8 F :fxzz 0.0012 -0.0783 -0.2070 0.2810 -0.0000 0.7942 -0.2279 Orbital 8 1 F :px -0.0763 2 F :px -1.0004 3 F :px -0.2591 4 F :dxz 1.0361 5 F :dxz 1.2768 6 F :fxxx 0.0454 7 F :fxyy 0.0454 8 F :fxzz -0.9143 Molecular orbitals for symmetry species 7 (B3g) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 F :py 0.7740 0.2987 -0.9395 2.6942 -0.0000 -0.1622 -0.9748 2 F :py 0.0362 0.7171 0.0164 -5.9179 0.0000 0.2528 6.5015 3 F :py 0.2740 -1.9392 -0.8186 -0.3972 0.0000 0.7743 -0.1519 4 F :dyz 0.0075 -0.0032 0.0140 -0.0087 0.0000 0.3151 0.1322 5 F :dyz -0.0006 0.1785 1.8498 1.5297 -0.0000 -1.6857 -1.6324 6 F :fxxy 0.0015 -0.0485 -0.0570 0.3184 0.4704 0.1200 -0.7353 7 F :fyyy 0.0015 -0.0485 -0.0570 0.3184 -0.1568 0.1200 -0.7353 8 F :fyzz 0.0012 -0.0783 -0.2070 0.2810 -0.0000 0.7942 -0.2279 Orbital 8 1 F :py -0.0763 2 F :py -1.0004 3 F :py -0.2591 4 F :dyz 1.0361 5 F :dyz 1.2768 6 F :fxxy 0.0454 7 F :fyyy 0.0454 8 F :fyzz -0.9143 Molecular orbitals for symmetry species 8 (Au ) ------------------------------------------------ Orbital 1 2 3 1 F :dxy -0.0085 -0.7518 0.3725 2 F :dxy 0.9560 0.6860 0.2345 3 F :fxyz -0.0239 -0.4282 -0.9822 Total CPU time used in SIRIUS : 0.18 seconds Total wall time used in SIRIUS : 0.04 seconds Date and time (Linux) : Wed Oct 9 11:31:36 2019 Host name : nazare020.cluster NOTE: 1 informational messages have been issued. Check output, result, and error files for "INFO". NOTE: 1 warnings have been issued. Check output, result, and error files for "WARNING". .---------------------------------------. | End of Wave Function Section (SIRIUS) | `---------------------------------------' .------------------------------------------. | Starting in Coupled Cluster Section (CC) | `------------------------------------------' ******************************************************************************* ******************************************************************************* * * * * * START OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* I am freezing! Freezing HF-orbital 1 of symmetry 1 and with orbital energy -26.4104 Freezing HF-orbital 36 of symmetry 5 and with orbital energy -26.3980 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 : 68 Number of t2 amplitudes : 12107 Total number of amplitudes in ccsd : 12175 Iter. 1: Coupled cluster MP2 energy : -197.6184180311778391 Iter. 1: Coupled cluster CC2 energy : -197.6183794463672712 Iter. 2: Coupled cluster CC2 energy : -197.6199616807597010 Iter. 3: Coupled cluster CC2 energy : -197.6201107310464238 Iter. 4: Coupled cluster CC2 energy : -197.6200875229331189 Iter. 5: Coupled cluster CC2 energy : -197.6200862783962577 Iter. 6: Coupled cluster CC2 energy : -197.6200864939559665 Iter. 7: Coupled cluster CC2 energy : -197.6200865170484064 Iter. 8: Coupled cluster CC2 energy : -197.6200865124876600 CC2 energy converged to within 0.10D-07 is -197.620086512488 Final 2-norm of the CC vector function: 3.53372561D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -197.1454192456 Total MP2 energy: -197.6184180312 Total CC2 energy: -197.6200865125 +--------------------------------------------+ ! 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: 12175 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 55 Start vector guessed from diagonal ... selected element no. 62 Start vector guessed from diagonal ... selected element no. 14 SYMMETRY CLASS NR. 1 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.8889396293 24.1892777932 2 1.0092565197 27.4632669248 3 1.3193719466 35.9019369550 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -196.731146883156157 @@ 1 2 -196.610829992755328 @@ 1 3 -196.300714565878735 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 24.1893 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.1942 % Double Excitation Contribution : 1.8058 % ||T1||/||T2|| : 7.3742 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 | 55 | | 0.699320 | | 7 7 | 1 1 | 62 | | -0.699320 | +-----------------------------------------------------------------------------+ | 6 6 6 6 | 1 1 1 1 | 55 55 | 1540 | 0.043140 | | 7 7 7 7 | 1 1 1 1 | 62 62 | 1953 | -0.043140 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9909 Printed all single excitations greater than 0.198186 Printed all double excitations greater than 0.026876 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 27.4633 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.4603 % Double Excitation Contribution : 2.5397 % ||T1||/||T2|| : 6.1947 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 | 55 | | 0.673374 | | 7 7 | 1 1 | 62 | | 0.673374 | +-----------------------------------------------------------------------------+ | 6 6 6 6 | 1 1 1 1 | 55 55 | 1540 | 0.045601 | | 7 6 7 6 | 1 1 1 1 | 62 55 | 1946 | 0.074432 | | 7 7 7 7 | 1 1 1 1 | 62 62 | 1953 | 0.045601 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9574 Printed all single excitations greater than 0.197444 Printed all double excitations greater than 0.031873 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 35.9019 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8864 % Double Excitation Contribution : 3.1136 % ||T1||/||T2|| : 5.5783 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 14 | | 0.917831 | | 1 1 | 2 2 | 15 | | 0.308434 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 2 | 14 14 | 105 | 0.037465 | | 6 1 6 1 | 1 1 1 2 | 55 14 | 1499 | 0.052515 | | 7 1 7 1 | 1 1 1 2 | 62 14 | 1905 | 0.052515 | | 1 1 5 5 | 1 1 1 1 | 43 43 | 6965 | 0.036026 | | 2 1 6 5 | 2 1 1 1 | 57 43 | 7658 | 0.038523 | | 3 1 7 5 | 2 1 1 1 | 64 43 | 8078 | 0.038523 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9740 Printed all single excitations greater than 0.196862 Printed all double excitations greater than 0.035291 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 24282 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 55 Start vector guessed from diagonal ... selected element no. 62 Start vector guessed from diagonal ... selected element no. 14 SYMMETRY CLASS NR. 1 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.8256206450 22.4662805825 2 0.8601867075 23.4068709905 3 1.2290696128 33.4446854556 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -196.794465867496541 @@ 1 2 -196.759899804972008 @@ 1 3 -196.391016899655654 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 22.4663 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4457 % Double Excitation Contribution (+/-): 0.2740 % / 0.2802 % ||T1||/||T2|| : 13.3948 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 | 55 | | 0.692824 | | 7 7 | 1 1 | 62 | | 0.692824 | +-----------------------------------------------------------------------------+ | 7 6 7 6 | 1 1 1 1 | 62 55 | (+) 1946 | 0.029558 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9802 Printed all single excitations greater than 0.199445 Printed all double excitations greater than 0.014890 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 23.4069 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3384 % Double Excitation Contribution (+/-): 0.1944 % / 0.4672 % ||T1||/||T2|| : 12.2536 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 | 55 | | -0.701630 | | 7 7 | 1 1 | 62 | | 0.701630 | +-----------------------------------------------------------------------------+ | 7 6 7 6 | 1 1 1 1 | 62 55 | (-) 1946 | -0.034552 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9929 Printed all single excitations greater than 0.199337 Printed all double excitations greater than 0.016268 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 33.4447 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0964 % Double Excitation Contribution (+/-): 0.2915 % / 0.6120 % ||T1||/||T2|| : 10.4725 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 14 | | 0.871143 | | 5 5 | 1 1 | 41 | | -0.400591 | +-----------------------------------------------------------------------------+ | 6 1 6 1 | 1 1 1 2 | 55 14 | (-) 1499 | 0.024368 | | 7 1 7 1 | 1 1 1 2 | 62 14 | (-) 1905 | 0.024368 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9595 Printed all single excitations greater than 0.199094 Printed all double excitations greater than 0.019011 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 11448 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 38 Start vector guessed from diagonal ... selected element no. 39 Start vector guessed from diagonal ... selected element no. 8 SYMMETRY CLASS NR. 2 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5212218806 14.1831688515 2 1.2830301829 34.9130272589 3 1.3041732524 35.4883594461 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -197.098864631892695 @@ 2 2 -196.337056329624914 @@ 2 3 -196.315913260134579 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.1832 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9160 % Double Excitation Contribution : 3.0840 % ||T1||/||T2|| : 5.6058 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 | 38 | | 0.982079 | +-----------------------------------------------------------------------------+ | 2 5 1 5 | 5 8 1 1 | 5 48 | 2543 | -0.037427 | | 1 5 2 5 | 5 8 1 1 | 19 48 | 2557 | -0.046580 | | 6 5 5 5 | 3 8 1 1 | 33 48 | 2571 | 0.081870 | | 5 5 6 5 | 10 7 1 1 | 47 47 | 2531 | -0.036911 | | 5 5 6 5 | 3 8 1 1 | 40 48 | 2578 | 0.070505 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9905 Printed all single excitations greater than 0.196892 Printed all double excitations greater than 0.035123 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 34.9130 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.4011 % Double Excitation Contribution : 2.5989 % ||T1||/||T2|| : 6.1219 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 8 | | 0.210843 | | 5 6 | 2 1 | 39 | | 0.941532 | +-----------------------------------------------------------------------------+ | 1 5 2 5 | 5 9 1 1 | 19 49 | 2611 | -0.032525 | | 5 5 6 5 | 10 9 1 1 | 47 49 | 2639 | 0.068877 | | 8 5 7 5 | 3 9 1 1 | 54 49 | 2646 | 0.050841 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9692 Printed all single excitations greater than 0.197384 Printed all double excitations greater than 0.032242 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 35.4884 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9431 % Double Excitation Contribution : 3.0569 % ||T1||/||T2|| : 5.6314 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 8 | | 0.954835 | | 5 6 | 2 1 | 39 | | -0.203023 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 4 10 1 1 | 4 10 | 490 | 0.052852 | | 5 1 6 1 | 8 10 1 1 | 45 10 | 531 | 0.056975 | | 8 1 7 1 | 1 10 1 1 | 52 10 | 538 | 0.052507 | | 5 7 2 3 | 8 6 1 1 | 22 41 | 7852 | 0.036031 | | 2 7 5 3 | 5 6 1 1 | 36 41 | 7866 | 0.037001 | | 1 7 6 3 | 5 6 1 1 | 43 41 | 7873 | 0.037452 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9827 Printed all single excitations greater than 0.196919 Printed all double excitations greater than 0.034968 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 22842 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 38 Start vector guessed from diagonal ... selected element no. 39 Start vector guessed from diagonal ... selected element no. 8 SYMMETRY CLASS NR. 2 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5021451307 13.6640640795 2 1.2324469351 33.5365870692 3 1.2954472081 35.2509117042 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -197.117941381829240 @@ 2 2 -196.387639577396044 @@ 2 3 -196.324639304356282 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.6641 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9716 % Double Excitation Contribution (+/-): 0.3309 % / 0.6975 % ||T1||/||T2|| : 9.8103 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 | 38 | | 0.989898 | +-----------------------------------------------------------------------------+ | 6 5 5 5 | 3 8 1 1 | 33 48 | (-) 2571 | -0.038336 | | 5 5 6 5 | 3 8 1 1 | 40 48 | (+) 2578 | 0.031599 | | 5 5 6 5 | 3 8 1 1 | 40 48 | (-) 2578 | -0.034898 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9918 Printed all single excitations greater than 0.198969 Printed all double excitations greater than 0.020282 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 33.5366 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2492 % Double Excitation Contribution (+/-): 0.2413 % / 0.5095 % ||T1||/||T2|| : 11.4977 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 15 | | 0.227752 | | 2 1 | 1 2 | 8 | | -0.414769 | | 5 6 | 2 1 | 39 | | 0.851746 | +-----------------------------------------------------------------------------+ | 5 5 6 5 | 10 9 1 1 | 47 49 | (-) 2639 | -0.021992 | | 8 5 7 5 | 3 9 1 1 | 54 49 | (-) 2646 | -0.022142 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9749 Printed all single excitations greater than 0.199248 Printed all double excitations greater than 0.017329 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 35.2509 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0144 % Double Excitation Contribution (+/-): 0.2871 % / 0.6985 % ||T1||/||T2|| : 10.0230 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 8 | | 0.886062 | | 5 6 | 2 1 | 39 | | 0.423712 | +-----------------------------------------------------------------------------+ | 5 1 6 1 | 8 10 1 1 | 45 10 | (-) 531 | -0.027537 | | 8 1 7 1 | 1 10 1 1 | 52 10 | (+) 538 | 0.020562 | | 8 1 7 1 | 1 10 1 1 | 52 10 | (-) 538 | -0.024214 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9831 Printed all single excitations greater than 0.199012 Printed all double excitations greater than 0.019856 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 11448 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 41 Start vector guessed from diagonal ... selected element no. 42 Start vector guessed from diagonal ... selected element no. 8 SYMMETRY CLASS NR. 3 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5212218806 14.1831688515 2 1.2830301829 34.9130272589 3 1.3041732524 35.4883594461 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -197.098864631892667 @@ 3 2 -196.337056329624914 @@ 3 3 -196.315913260134579 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.1832 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9160 % Double Excitation Contribution : 3.0840 % ||T1||/||T2|| : 5.6058 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 | 41 | | 0.982079 | +-----------------------------------------------------------------------------+ | 3 5 1 5 | 7 12 1 1 | 7 52 | 2761 | -0.046580 | | 1 5 3 5 | 4 12 1 1 | 21 52 | 2775 | 0.070505 | | 1 5 3 5 | 11 12 1 1 | 28 52 | 2782 | 0.081870 | | 7 5 5 5 | 5 11 1 1 | 35 51 | 2735 | -0.036911 | | 5 5 7 5 | 14 11 1 1 | 54 51 | 2754 | -0.037427 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9905 Printed all single excitations greater than 0.196892 Printed all double excitations greater than 0.035123 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 34.9130 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.4011 % Double Excitation Contribution : 2.5989 % ||T1||/||T2|| : 6.1219 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 8 | | 0.210843 | | 5 7 | 2 1 | 42 | | 0.941532 | +-----------------------------------------------------------------------------+ | 3 5 1 5 | 7 13 2 1 | 14 53 | 2822 | -0.032525 | | 7 5 5 5 | 5 13 1 1 | 35 53 | 2843 | 0.050841 | | 5 5 7 5 | 2 13 1 1 | 42 53 | 2850 | 0.068877 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9692 Printed all single excitations greater than 0.197384 Printed all double excitations greater than 0.032242 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 35.4884 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9431 % Double Excitation Contribution : 3.0569 % ||T1||/||T2|| : 5.6314 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 8 | | 0.954835 | | 5 7 | 2 1 | 42 | | -0.203023 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 4 10 1 1 | 4 10 | 490 | 0.052852 | | 5 1 7 1 | 5 10 1 1 | 45 10 | 531 | 0.052507 | | 5 1 7 1 | 12 10 1 1 | 52 10 | 538 | 0.056975 | | 5 7 3 3 | 5 6 1 1 | 22 41 | 7852 | 0.036031 | | 3 7 5 3 | 5 6 1 1 | 36 41 | 7866 | 0.037452 | | 1 7 7 3 | 2 6 1 1 | 43 41 | 7873 | 0.037001 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9827 Printed all single excitations greater than 0.196919 Printed all double excitations greater than 0.034968 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 22842 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 41 Start vector guessed from diagonal ... selected element no. 42 Start vector guessed from diagonal ... selected element no. 8 SYMMETRY CLASS NR. 3 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5021451307 13.6640640795 2 1.2324469351 33.5365870692 3 1.2954472081 35.2509117042 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -197.117941381829240 @@ 3 2 -196.387639577396044 @@ 3 3 -196.324639304356253 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.6641 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9716 % Double Excitation Contribution (+/-): 0.3309 % / 0.6975 % ||T1||/||T2|| : 9.8103 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 | 41 | | 0.989898 | +-----------------------------------------------------------------------------+ | 1 5 3 5 | 4 12 1 1 | 21 52 | (-) 2775 | -0.034898 | | 1 5 3 5 | 11 12 1 1 | 28 52 | (-) 2782 | -0.038336 | | 7 5 6 6 | 7 8 1 1 | 30 45 | (+) 5330 | -0.031599 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9918 Printed all single excitations greater than 0.198969 Printed all double excitations greater than 0.020282 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 33.5366 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2492 % Double Excitation Contribution (+/-): 0.2413 % / 0.5095 % ||T1||/||T2|| : 11.4977 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 18 | | 0.227752 | | 3 1 | 1 2 | 8 | | -0.414769 | | 5 7 | 2 1 | 42 | | 0.851746 | +-----------------------------------------------------------------------------+ | 7 5 5 5 | 5 13 1 1 | 35 53 | (-) 2843 | -0.022142 | | 5 5 7 5 | 2 13 1 1 | 42 53 | (-) 2850 | -0.021992 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9749 Printed all single excitations greater than 0.199248 Printed all double excitations greater than 0.017329 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 35.2509 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0144 % Double Excitation Contribution (+/-): 0.2871 % / 0.6985 % ||T1||/||T2|| : 10.0230 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 8 | | 0.886062 | | 5 7 | 2 1 | 42 | | 0.423712 | +-----------------------------------------------------------------------------+ | 5 1 7 1 | 5 10 1 1 | 45 10 | (+) 531 | 0.020562 | | 5 1 7 1 | 5 10 1 1 | 45 10 | (-) 531 | -0.024214 | | 5 1 7 1 | 12 10 1 1 | 52 10 | (-) 538 | -0.027537 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9831 Printed all single excitations greater than 0.199012 Printed all double excitations greater than 0.019856 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 10938 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 24 Start vector guessed from diagonal ... selected element no. 31 Start vector guessed from diagonal ... selected element no.*** SYMMETRY CLASS NR. 4 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.8835591320 24.0428670134 2 0.8889386493 24.1892511258 3 1.4773078304 40.1995909688 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -196.736527380476815 @@ 4 2 -196.731147863164523 @@ 4 3 -196.142778682108599 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 24.0429 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9120 % Double Excitation Contribution : 2.0880 % ||T1||/||T2|| : 6.8478 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 | 31 | | -0.697793 | | 7 6 | 1 1 | 24 | | 0.697793 | +-----------------------------------------------------------------------------+ | 7 5 6 5 | 5 4 1 1 | 28 44 | 4535 | 0.038864 | | 6 5 7 5 | 5 4 1 1 | 35 44 | 4542 | 0.038864 | | 8 6 5 6 | 3 3 1 1 | 23 57 | 5011 | -0.038864 | | 7 6 6 6 | 7 3 1 1 | 30 57 | 5018 | -0.038864 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9899 Printed all single excitations greater than 0.197901 Printed all double excitations greater than 0.028900 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 24.1893 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7370 % Double Excitation Contribution : 2.2630 % ||T1||/||T2|| : 6.5718 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 | 31 | | 0.697690 | | 7 6 | 1 1 | 24 | | 0.697690 | +-----------------------------------------------------------------------------+ | 7 5 6 5 | 5 4 1 1 | 28 44 | 4535 | 0.045432 | | 6 5 7 5 | 5 4 1 1 | 35 44 | 4542 | 0.040666 | | 8 6 5 6 | 3 3 1 1 | 23 57 | 5011 | 0.040666 | | 7 6 6 6 | 7 3 1 1 | 30 57 | 5018 | 0.045432 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9904 Printed all single excitations greater than 0.197724 Printed all double excitations greater than 0.030087 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 40.1996 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.3665 % Double Excitation Contribution : 4.6335 % ||T1||/||T2|| : 4.5367 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 14 | | 0.689389 | | 3 2 | 1 1 | 7 | | 0.689389 | +-----------------------------------------------------------------------------+ | 2 1 3 1 | 6 13 1 1 | 19 13 | 3379 | 0.051015 | | 2 1 3 1 | 1 13 1 2 | 14 26 | 3855 | 0.046113 | | 8 1 5 1 | 1 13 1 2 | 21 26 | 3862 | 0.051015 | | 7 1 6 1 | 3 13 1 1 | 26 13 | 3386 | 0.046113 | | 6 1 3 5 | 2 3 1 1 | 15 45 | 9991 | -0.048194 | | 3 2 6 6 | 1 3 1 1 | 24 58 | 10481 | -0.048194 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9821 Printed all single excitations greater than 0.195312 Printed all double excitations greater than 0.043051 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 21839 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 24 Start vector guessed from diagonal ... selected element no. 31 Start vector guessed from diagonal ... selected element no.*** SYMMETRY CLASS NR. 4 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.8601868228 23.4068741284 2 0.8842947680 24.0628846872 3 1.4641165732 39.8406386014 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -196.759899689657402 @@ 4 2 -196.735791744475506 @@ 4 3 -196.155969939290628 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 23.4069 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3384 % Double Excitation Contribution (+/-): 0.1944 % / 0.4672 % ||T1||/||T2|| : 12.2536 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 | 31 | | 0.701629 | | 7 6 | 1 1 | 24 | | 0.701629 | +-----------------------------------------------------------------------------+ | 7 5 6 5 | 5 4 1 1 | 28 44 | (-) 4535 | -0.018460 | | 7 6 6 6 | 7 3 1 1 | 30 57 | (-) 5018 | -0.018460 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9926 Printed all single excitations greater than 0.199337 Printed all double excitations greater than 0.016268 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 24.0629 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2651 % Double Excitation Contribution (+/-): 0.2035 % / 0.5314 % ||T1||/||T2|| : 11.6223 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 | 31 | | 0.702686 | | 7 6 | 1 1 | 24 | | -0.702686 | +-----------------------------------------------------------------------------+ | 7 5 6 5 | 5 4 1 1 | 28 44 | (-) 4535 | 0.021979 | | 6 5 7 5 | 5 4 1 1 | 35 44 | (-) 4542 | 0.017185 | | 8 6 5 6 | 3 3 1 1 | 23 57 | (-) 5011 | -0.017185 | | 7 6 6 6 | 7 3 1 1 | 30 57 | (-) 5018 | -0.021979 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9945 Printed all single excitations greater than 0.199264 Printed all double excitations greater than 0.017145 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 39.8406 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5367 % Double Excitation Contribution (+/-): 0.4062 % / 1.0571 % ||T1||/||T2|| : 8.2061 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 14 | | 0.699201 | | 3 2 | 1 1 | 7 | | 0.699201 | +-----------------------------------------------------------------------------+ | 2 1 3 1 | 6 13 1 1 | 19 13 | (-) 3379 | -0.025761 | | 8 1 5 1 | 1 13 1 2 | 21 26 | (-) 3862 | -0.025761 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9895 Printed all single excitations greater than 0.198531 Printed all double excitations greater than 0.024193 ******************************************************************************* -------------------------- Symmetry class Nr.: 5 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 11962 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 63 Start vector guessed from diagonal ... selected element no. 56 Start vector guessed from diagonal ... selected element no. 15 SYMMETRY CLASS NR. 5 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5771615738 15.7053653361 2 0.6122265920 16.6595330197 3 1.2250054858 33.3340949343 Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -197.042924938680500 @@ 5 2 -197.007859920443479 @@ 5 3 -196.395081026654935 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.7054 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.6706 % Double Excitation Contribution : 2.3294 % ||T1||/||T2|| : 6.4753 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 | 56 | | 0.698105 | | 3 7 | 1 1 | 63 | | -0.698105 | +-----------------------------------------------------------------------------+ | 5 6 1 6 | 7 2 1 1 | 7 56 | 3802 | 0.035376 | | 7 6 3 6 | 6 1 1 1 | 41 55 | 3767 | -0.034823 | | 3 6 7 6 | 7 1 1 1 | 69 55 | 3795 | 0.049353 | | 7 7 3 7 | 6 1 1 1 | 41 62 | 4250 | 0.034823 | | 2 7 6 7 | 7 1 1 1 | 62 62 | 4271 | -0.035376 | | 3 7 7 7 | 7 1 1 1 | 69 62 | 4278 | -0.049353 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9922 Printed all single excitations greater than 0.197657 Printed all double excitations greater than 0.030525 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.6595 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.4288 % Double Excitation Contribution : 2.5712 % ||T1||/||T2|| : 6.1557 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 | 56 | | 0.696773 | | 3 7 | 1 1 | 63 | | 0.696773 | +-----------------------------------------------------------------------------+ | 5 6 1 6 | 7 2 1 1 | 7 56 | 3802 | 0.039181 | | 7 6 3 6 | 6 1 1 1 | 41 55 | 3767 | -0.035500 | | 3 6 7 6 | 7 1 1 1 | 69 55 | 3795 | 0.050408 | | 7 7 3 7 | 6 1 1 1 | 41 62 | 4250 | -0.035500 | | 2 7 6 7 | 7 1 1 1 | 62 62 | 4271 | 0.039181 | | 3 7 7 7 | 7 1 1 1 | 69 62 | 4278 | 0.050408 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9908 Printed all single excitations greater than 0.197412 Printed all double excitations greater than 0.032070 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 33.3341 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.2940 % Double Excitation Contribution : 3.7060 % ||T1||/||T2|| : 5.0973 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 1 | 1 2 | 15 | | 0.962817 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 1 2 1 2 | 1 15 | 967 | -0.046940 | | 5 1 1 1 | 13 2 2 2 | 27 15 | 993 | -0.049704 | | 7 1 3 1 | 6 2 1 2 | 41 15 | 1007 | 0.069871 | | 1 1 5 1 | 6 2 1 2 | 48 15 | 1014 | 0.069871 | | 3 1 7 1 | 7 1 1 2 | 69 14 | 966 | 0.044385 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9713 Printed all single excitations greater than 0.196259 Printed all double excitations greater than 0.038502 ******************************************************************************* -------------------------- Symmetry class Nr.: 5 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 23855 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 63 Start vector guessed from diagonal ... selected element no. 56 Start vector guessed from diagonal ... selected element no. 15 SYMMETRY CLASS NR. 5 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5338018335 14.5254867833 2 0.5613329032 15.2746452984 3 1.1850720179 32.2474499955 Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -197.086284678991149 @@ 5 2 -197.058753609296161 @@ 5 3 -196.435014494589126 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.5255 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3230 % Double Excitation Contribution (+/-): 0.2307 % / 0.4463 % ||T1||/||T2|| : 12.1129 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 | 56 | | 0.700607 | | 3 7 | 1 1 | 63 | | 0.700607 | +-----------------------------------------------------------------------------+ | 5 6 1 6 | 7 2 1 1 | 7 56 | (-) 3802 | -0.017135 | | 3 6 7 6 | 7 1 1 1 | 69 55 | (-) 3795 | -0.020350 | | 2 7 6 7 | 7 1 1 1 | 62 62 | (-) 4271 | -0.017135 | | 3 7 7 7 | 7 1 1 1 | 69 62 | (-) 4278 | -0.020350 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9915 Printed all single excitations greater than 0.199322 Printed all double excitations greater than 0.016455 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.2746 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2499 % Double Excitation Contribution (+/-): 0.2250 % / 0.5251 % ||T1||/||T2|| : 11.5026 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 | 56 | | -0.703208 | | 3 7 | 1 1 | 63 | | 0.703208 | +-----------------------------------------------------------------------------+ | 5 6 1 6 | 7 2 1 1 | 7 56 | (-) 3802 | 0.019132 | | 3 6 7 6 | 7 1 1 1 | 69 55 | (-) 3795 | 0.020856 | | 2 7 6 7 | 7 1 1 1 | 62 62 | (-) 4271 | -0.019132 | | 3 7 7 7 | 7 1 1 1 | 69 62 | (-) 4278 | -0.020856 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9953 Printed all single excitations greater than 0.199248 Printed all double excitations greater than 0.017322 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 32.2474 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8851 % Double Excitation Contribution (+/-): 0.3933 % / 0.7215 % ||T1||/||T2|| : 9.4178 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 5 | 1 1 | 43 | | -0.204700 | | 1 5 | 2 1 | 44 | | 0.215194 | | 5 1 | 1 2 | 15 | | 0.942453 | +-----------------------------------------------------------------------------+ | 7 1 3 1 | 6 2 1 2 | 41 15 | (+) 1007 | 0.029105 | | 7 1 3 1 | 6 2 1 2 | 41 15 | (-) 1007 | -0.033025 | | 1 1 5 1 | 6 2 1 2 | 48 15 | (+) 1014 | 0.029105 | | 1 1 5 1 | 6 2 1 2 | 48 15 | (-) 1014 | -0.033025 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9901 Printed all single excitations greater than 0.198882 Printed all double excitations greater than 0.021118 ******************************************************************************* -------------------------- Symmetry class Nr.: 6 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 11448 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 39 Start vector guessed from diagonal ... selected element no. 40 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 0.5534030204 15.0588622121 2 0.6775418575 18.4368518038 3 1.4199306437 38.6382782983 Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -197.066683492050487 @@ 6 2 -196.942544654948307 @@ 6 3 -196.200155868746634 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.0589 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.6189 % Double Excitation Contribution : 2.3811 % ||T1||/||T2|| : 6.4029 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 | 39 | | 0.972221 | +-----------------------------------------------------------------------------+ | 5 5 2 5 | 5 9 1 1 | 19 49 | 6337 | -0.033364 | | 1 5 6 5 | 9 9 1 1 | 47 49 | 6365 | 0.061662 | | 4 5 7 5 | 3 9 1 1 | 54 49 | 6372 | 0.050311 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9760 Printed all single excitations greater than 0.197605 Printed all double excitations greater than 0.030862 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.4369 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.1871 % Double Excitation Contribution : 2.8129 % ||T1||/||T2|| : 5.8779 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 | 40 | | 0.969609 | +-----------------------------------------------------------------------------+ | 6 5 1 5 | 7 11 1 1 | 7 51 | 6433 | 0.074888 | | 6 5 1 5 | 7 11 2 1 | 14 51 | 6440 | 0.062577 | | 5 5 2 5 | 7 10 1 1 | 21 50 | 6393 | -0.033589 | | 2 5 5 5 | 2 10 1 1 | 33 50 | 6405 | -0.034275 | | 1 5 6 5 | 9 10 1 1 | 47 50 | 6419 | -0.034023 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9763 Printed all single excitations greater than 0.197167 Printed all double excitations greater than 0.033544 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 38.6383 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.5697 % Double Excitation Contribution : 4.4303 % ||T1||/||T2|| : 4.6446 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 5 | 1 1 | 32 | | 0.795290 | | 5 2 | 1 1 | 15 | | 0.514905 | | 6 1 | 1 2 | 8 | | -0.200100 | +-----------------------------------------------------------------------------+ | 7 5 3 6 | 6 7 1 1 | 41 44 | 3008 | -0.065858 | | 2 1 5 1 | 4 6 1 2 | 35 19 | 4733 | 0.049400 | | 1 1 6 1 | 4 6 1 2 | 42 19 | 4740 | 0.042294 | | 6 5 1 5 | 3 1 1 1 | 3 41 | 5889 | 0.043983 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9737 Printed all single excitations greater than 0.195520 Printed all double excitations greater than 0.042096 ******************************************************************************* -------------------------- Symmetry class Nr.: 6 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 22842 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 39 Start vector guessed from diagonal ... selected element no. 40 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 0.5324420157 14.4884842583 2 0.6677398260 18.1701249582 3 1.4011103731 38.1261526819 Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -197.087644496802653 @@ 6 2 -196.952346686463954 @@ 6 3 -196.218976139425791 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.4885 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2240 % Double Excitation Contribution (+/-): 0.2478 % / 0.5282 % ||T1||/||T2|| : 11.3075 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 | 39 | | 0.988541 | +-----------------------------------------------------------------------------+ | 1 5 6 5 | 9 9 1 1 | 47 49 | (-) 6365 | -0.028182 | | 4 5 7 5 | 3 9 1 1 | 54 49 | (+) 6372 | 0.021715 | | 4 5 7 5 | 3 9 1 1 | 54 49 | (-) 6372 | -0.025239 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9895 Printed all single excitations greater than 0.199222 Printed all double excitations greater than 0.017619 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.1701 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0939 % Double Excitation Contribution (+/-): 0.2770 % / 0.6291 % ||T1||/||T2|| : 10.4574 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 | 40 | | 0.988344 | +-----------------------------------------------------------------------------+ | 6 5 1 5 | 7 11 1 1 | 7 51 | (-) 6433 | -0.034312 | | 6 5 1 5 | 7 11 2 1 | 14 51 | (+) 6440 | 0.027609 | | 6 5 1 5 | 7 11 2 1 | 14 51 | (-) 6440 | -0.031558 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9898 Printed all single excitations greater than 0.199092 Printed all double excitations greater than 0.019038 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 38.1262 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8125 % Double Excitation Contribution (+/-): 0.3132 % / 0.8743 % ||T1||/||T2|| : 9.1220 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 5 | 1 1 | 32 | | 0.815159 | | 5 2 | 1 1 | 15 | | 0.487722 | | 6 1 | 1 2 | 8 | | -0.272602 | +-----------------------------------------------------------------------------+ | 6 5 1 5 | 3 1 1 1 | 3 41 | (-) 5889 | -0.021800 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9885 Printed all single excitations greater than 0.198809 Printed all double excitations greater than 0.021794 ******************************************************************************* -------------------------- Symmetry class Nr.: 7 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 11448 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 42 Start vector guessed from diagonal ... selected element no. 43 Start vector guessed from diagonal ... selected element no. 18 SYMMETRY CLASS NR. 7 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5534030204 15.0588622121 2 0.6775418575 18.4368518038 3 1.4199306437 38.6382782983 Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -197.066683492050458 @@ 7 2 -196.942544654948279 @@ 7 3 -196.200155868746634 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.0589 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.6189 % Double Excitation Contribution : 2.3811 % ||T1||/||T2|| : 6.4029 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 | 42 | | 0.972221 | +-----------------------------------------------------------------------------+ | 7 5 1 5 | 7 13 2 1 | 14 53 | 8546 | -0.033364 | | 3 5 5 5 | 4 13 1 1 | 35 53 | 8567 | 0.050311 | | 1 5 7 5 | 1 13 1 1 | 42 53 | 8574 | 0.061662 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9760 Printed all single excitations greater than 0.197605 Printed all double excitations greater than 0.030862 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.4369 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.1871 % Double Excitation Contribution : 2.8129 % ||T1||/||T2|| : 5.8779 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 | 43 | | 0.969609 | +-----------------------------------------------------------------------------+ | 7 5 1 5 | 2 14 2 1 | 9 54 | 8595 | -0.033589 | | 5 5 3 5 | 11 14 1 1 | 28 54 | 8614 | -0.034275 | | 3 5 5 5 | 4 14 1 1 | 35 54 | 8621 | -0.034023 | | 1 5 7 5 | 8 14 1 1 | 49 54 | 8635 | 0.062577 | | 7 6 1 6 | 2 1 1 1 | 2 55 | 8642 | 0.074888 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9763 Printed all single excitations greater than 0.197167 Printed all double excitations greater than 0.033544 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 38.6383 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.5697 % Double Excitation Contribution : 4.4303 % ||T1||/||T2|| : 4.6446 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 5 | 1 1 | 32 | | 0.795290 | | 5 3 | 1 1 | 18 | | 0.514905 | | 7 1 | 1 2 | 8 | | -0.200100 | +-----------------------------------------------------------------------------+ | 5 5 1 7 | 8 10 1 1 | 8 50 | 3389 | -0.065858 | | 5 1 3 1 | 6 10 1 2 | 23 23 | 6935 | 0.042294 | | 5 1 3 1 | 13 10 1 2 | 30 23 | 6942 | 0.049400 | | 7 5 1 5 | 3 1 2 1 | 10 41 | 7894 | 0.043983 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9737 Printed all single excitations greater than 0.195520 Printed all double excitations greater than 0.042096 ******************************************************************************* -------------------------- Symmetry class Nr.: 7 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 22842 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 42 Start vector guessed from diagonal ... selected element no. 43 Start vector guessed from diagonal ... selected element no. 18 SYMMETRY CLASS NR. 7 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5324420157 14.4884842583 2 0.6677398260 18.1701249582 3 1.4011103731 38.1261526820 Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -197.087644496802653 @@ 7 2 -196.952346686463926 @@ 7 3 -196.218976139425763 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.4885 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2240 % Double Excitation Contribution (+/-): 0.2478 % / 0.5282 % ||T1||/||T2|| : 11.3075 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 | 42 | | 0.988541 | +-----------------------------------------------------------------------------+ | 2 7 5 6 | 2 4 1 1 | 33 27 | (+) 5163 | -0.021715 | | 3 5 5 5 | 4 13 1 1 | 35 53 | (-) 8567 | -0.025239 | | 1 5 7 5 | 1 13 1 1 | 42 53 | (-) 8574 | -0.028182 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9895 Printed all single excitations greater than 0.199222 Printed all double excitations greater than 0.017619 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.1701 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0939 % Double Excitation Contribution (+/-): 0.2770 % / 0.6291 % ||T1||/||T2|| : 10.4574 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 | 43 | | 0.988344 | +-----------------------------------------------------------------------------+ | 5 7 2 6 | 2 5 1 1 | 16 28 | (+) 5200 | -0.027609 | | 1 5 7 5 | 8 14 1 1 | 49 54 | (-) 8635 | -0.031558 | | 7 6 1 6 | 2 1 1 1 | 2 55 | (-) 8642 | -0.034312 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9898 Printed all single excitations greater than 0.199092 Printed all double excitations greater than 0.019038 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 38.1262 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8125 % Double Excitation Contribution (+/-): 0.3132 % / 0.8743 % ||T1||/||T2|| : 9.1220 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 5 | 1 1 | 32 | | 0.815159 | | 5 3 | 1 1 | 18 | | 0.487722 | | 7 1 | 1 2 | 8 | | -0.272602 | +-----------------------------------------------------------------------------+ | 7 5 1 5 | 3 1 2 1 | 10 41 | (-) 7894 | -0.021800 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9885 Printed all single excitations greater than 0.198809 Printed all double excitations greater than 0.021794 ******************************************************************************* -------------------------- Symmetry class Nr.: 8 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 10938 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 24 Start vector guessed from diagonal ... selected element no. 31 Start vector guessed from diagonal ... selected element no.*** SYMMETRY CLASS NR. 8 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5771620421 15.7053780792 2 0.5814505550 15.8220744517 3 1.7895373576 48.6957885964 Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -197.042924470378438 @@ 8 2 -197.038635957469495 @@ 8 3 -195.830549154861956 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.7054 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.6704 % Double Excitation Contribution : 2.3296 % ||T1||/||T2|| : 6.4751 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 | 31 | | 0.698107 | | 3 6 | 1 1 | 24 | | 0.698102 | +-----------------------------------------------------------------------------+ | 3 5 6 5 | 5 4 1 1 | 28 44 | 10004 | 0.044265 | | 2 5 7 5 | 5 4 1 1 | 35 44 | 10011 | 0.040474 | | 4 6 5 6 | 3 3 1 1 | 23 57 | 10480 | 0.040475 | | 3 6 6 6 | 7 3 1 1 | 30 57 | 10487 | 0.044265 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9909 Printed all single excitations greater than 0.197657 Printed all double excitations greater than 0.030526 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.8221 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7308 % Double Excitation Contribution : 2.2692 % ||T1||/||T2|| : 6.5626 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 | 31 | | -0.698204 | | 3 6 | 1 1 | 24 | | 0.698249 | +-----------------------------------------------------------------------------+ | 3 5 6 5 | 5 4 1 1 | 28 44 | 10004 | 0.044249 | | 2 5 7 5 | 5 4 1 1 | 35 44 | 10011 | 0.038438 | | 4 6 5 6 | 3 3 1 1 | 23 57 | 10480 | -0.038434 | | 3 6 6 6 | 7 3 1 1 | 30 57 | 10487 | -0.044246 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9909 Printed all single excitations greater than 0.197718 Printed all double excitations greater than 0.030128 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 48.6958 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.4691 % Double Excitation Contribution : 4.5309 % ||T1||/||T2|| : 4.5903 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 | 14 | | 0.689999 | | 7 2 | 1 1 | 7 | | 0.690063 | +-----------------------------------------------------------------------------+ | 2 7 6 6 | 3 7 1 1 | 58 30 | 2059 | -0.044771 | | 1 6 5 7 | 6 4 1 1 | 48 34 | 2325 | -0.044760 | | 6 1 3 1 | 6 13 1 1 | 19 13 | 8848 | 0.052977 | | 6 1 3 1 | 1 13 1 2 | 14 26 | 9324 | 0.047130 | | 4 1 5 1 | 1 13 1 2 | 21 26 | 9331 | 0.052973 | | 3 1 6 1 | 3 13 1 1 | 26 13 | 8855 | 0.047134 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9830 Printed all single excitations greater than 0.195417 Printed all double excitations greater than 0.042572 ******************************************************************************* -------------------------- Symmetry class Nr.: 8 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 21839 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 24 Start vector guessed from diagonal ... selected element no. 31 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 0.5613316924 15.2746123502 2 0.5835346798 15.8787863725 3 1.7741941706 48.2782792396 Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -197.058754820122687 @@ 8 2 -197.036551832663690 @@ 8 3 -195.845892341875413 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.2746 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2498 % Double Excitation Contribution (+/-): 0.2250 % / 0.5252 % ||T1||/||T2|| : 11.5022 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 31 | | 0.703208 | | 3 6 | 1 1 | 24 | | 0.703208 | +-----------------------------------------------------------------------------+ | 3 5 6 5 | 5 4 1 1 | 28 44 | (-) 10004 | -0.020949 | | 2 5 7 5 | 5 4 1 1 | 35 44 | (-) 10011 | -0.019049 | | 4 6 5 6 | 3 3 1 1 | 23 57 | (-) 10480 | -0.019049 | | 3 6 6 6 | 7 3 1 1 | 30 57 | (-) 10487 | -0.020949 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9953 Printed all single excitations greater than 0.199248 Printed all double excitations greater than 0.017323 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.8788 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1982 % Double Excitation Contribution (+/-): 0.2389 % / 0.5629 % ||T1||/||T2|| : 11.1232 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 | 31 | | -0.703469 | | 3 6 | 1 1 | 24 | | 0.703469 | +-----------------------------------------------------------------------------+ | 3 5 6 5 | 5 4 1 1 | 28 44 | (-) 10004 | -0.021308 | | 2 5 7 5 | 5 4 1 1 | 35 44 | (-) 10011 | -0.020400 | | 4 6 5 6 | 3 3 1 1 | 23 57 | (-) 10480 | 0.020400 | | 3 6 6 6 | 7 3 1 1 | 30 57 | (-) 10487 | 0.021308 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9957 Printed all single excitations greater than 0.199197 Printed all double excitations greater than 0.017908 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 48.2783 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5664 % Double Excitation Contribution (+/-): 0.3945 % / 1.0392 % ||T1||/||T2|| : 8.2918 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 | 14 | | 0.700542 | | 7 2 | 1 1 | 7 | | 0.700542 | +-----------------------------------------------------------------------------+ | 5 4 1 1 | 2 1 1 2 | 2 4 | (-) 209 | 0.004910 | | 5 4 1 1 | 9 1 1 2 | 9 4 | (-) 216 | 0.004910 | | 6 4 2 1 | 1 2 1 1 | 29 2 | (-) 98 | -0.009203 | | 7 4 3 1 | 1 2 1 1 | 36 2 | (-) 105 | -0.009203 | | 5 3 1 2 | 13 3 2 1 | 27 9 | (+) 579 | 0.009466 | | 5 3 1 2 | 13 3 2 1 | 27 9 | (-) 579 | 0.008790 | | 5 3 1 2 | 2 4 1 1 | 2 10 | (+) 623 | 0.010360 | | 5 3 1 2 | 2 4 1 1 | 2 10 | (-) 623 | 0.008522 | | 5 3 1 2 | 7 5 1 1 | 7 11 | (-) 697 | 0.005014 | | 6 3 2 2 | 6 3 1 1 | 34 9 | (+) 586 | 0.009466 | | 6 3 2 2 | 6 3 1 1 | 34 9 | (-) 586 | 0.008790 | | 2 3 6 2 | 4 2 1 1 | 59 8 | (-) 542 | -0.006646 | | 3 3 7 2 | 4 2 1 1 | 66 8 | (-) 549 | -0.006646 | | 3 3 7 2 | 2 3 1 1 | 64 9 | (+) 616 | 0.010360 | | 3 3 7 2 | 2 3 1 1 | 64 9 | (-) 616 | 0.008522 | | 3 3 7 2 | 7 4 1 1 | 69 10 | (-) 690 | 0.005014 | | 5 2 1 3 | 11 3 2 1 | 25 16 | (+) 1060 | -0.007538 | | 5 2 1 3 | 11 3 2 1 | 25 16 | (-) 1060 | 0.014613 | | 5 2 1 3 | 8 7 1 1 | 8 20 | (-) 1319 | 0.011205 | | 5 2 1 3 | 1 7 2 1 | 15 20 | (-) 1326 | 0.014613 | | 6 2 2 3 | 4 3 1 1 | 32 16 | (-) 1067 | 0.011205 | | 2 2 6 3 | 5 6 1 1 | 60 19 | (+) 1302 | 0.014306 | | 2 2 6 3 | 7 6 1 1 | 62 19 | (+) 1304 | 0.005609 | | 2 8 6 5 | 5 3 1 1 | 60 23 | (+) 1578 | 0.012905 | | 2 8 6 5 | 5 3 1 1 | 60 23 | (-) 1578 | 0.015773 | | 3 8 7 5 | 5 3 1 1 | 67 23 | (+) 1585 | 0.012905 | | 3 8 7 5 | 5 3 1 1 | 67 23 | (-) 1585 | 0.015773 | | 2 7 6 6 | 3 7 1 1 | 58 30 | (-) 2059 | -0.022279 | | 3 7 7 6 | 3 7 1 1 | 65 30 | (+) 2066 | -0.017250 | | 3 7 7 6 | 3 7 1 1 | 65 30 | (-) 2066 | -0.017521 | | 5 6 1 7 | 9 1 1 1 | 9 31 | (-) 2079 | 0.005418 | | 5 6 1 7 | 2 1 2 1 | 16 31 | (+) 2086 | 0.005242 | | 5 6 1 7 | 2 1 2 1 | 16 31 | (-) 2086 | 0.006141 | | 5 6 1 7 | 12 1 2 1 | 26 31 | (-) 2096 | 0.015009 | | 5 6 1 7 | 1 2 1 1 | 1 32 | (+) 2140 | -0.004881 | | 5 6 1 7 | 1 2 1 1 | 1 32 | (-) 2140 | -0.005295 | | 5 6 1 7 | 9 5 1 1 | 9 35 | (-) 2355 | 0.012784 | | 5 6 1 7 | 2 5 2 1 | 16 35 | (-) 2362 | 0.015009 | | 6 6 2 7 | 5 1 1 1 | 33 31 | (+) 2103 | 0.011734 | | 6 6 2 7 | 5 1 1 1 | 33 31 | (-) 2103 | 0.012784 | | 7 6 3 7 | 6 4 1 1 | 41 34 | (-) 2318 | -0.017521 | | 1 6 5 7 | 6 4 1 1 | 48 34 | (-) 2325 | -0.022279 | | 1 6 5 7 | 4 5 1 1 | 46 35 | (-) 2392 | -0.005295 | | 1 6 5 7 | 11 5 1 1 | 53 35 | (-) 2399 | -0.005922 | | 2 6 6 7 | 6 4 1 1 | 61 34 | (+) 2338 | 0.005242 | | 2 6 6 7 | 6 4 1 1 | 61 34 | (-) 2338 | 0.006141 | | 3 6 7 7 | 1 1 1 1 | 63 31 | (-) 2133 | -0.005922 | | 3 6 7 7 | 6 4 1 1 | 68 34 | (+) 2345 | 0.005257 | | 3 6 7 7 | 6 4 1 1 | 68 34 | (-) 2345 | 0.005418 | | 5 3 2 1 | 1 1 1 1 | 15 1 | (-) 2568 | -0.005821 | | 5 3 2 1 | 6 1 1 1 | 20 1 | (-) 2573 | 0.005239 | | 1 3 6 1 | 5 1 1 1 | 43 1 | (-) 2596 | 0.005873 | | 8 4 3 2 | 3 1 1 1 | 31 15 | (+) 3340 | 0.007455 | | 8 2 2 1 | 3 1 1 1 | 17 1 | (-) 5486 | -0.005239 | | 5 2 3 1 | 11 1 1 1 | 28 1 | (-) 5497 | -0.005821 | | 4 2 6 1 | 2 1 1 1 | 40 1 | (-) 5509 | 0.005873 | | 5 1 3 2 | 14 4 1 1 | 31 18 | (+) 6418 | 0.007455 | | 8 1 1 1 | 2 13 2 1 | 5 13 | (-) 8834 | 0.009954 | | 8 1 1 1 | 3 13 2 1 | 6 13 | (-) 8835 | -0.004870 | | 8 1 1 1 | 1 13 1 2 | 1 26 | (-) 9311 | -0.004870 | | 8 1 1 1 | 2 13 1 2 | 2 26 | (-) 9312 | 0.005608 | | 7 1 2 1 | 1 13 1 1 | 7 13 | (-) 8836 | 0.005608 | | 7 1 2 1 | 4 12 1 2 | 10 25 | (+) 9283 | 0.007157 | | 7 1 2 1 | 4 12 1 2 | 10 25 | (-) 9283 | -0.007875 | | 7 1 2 1 | 5 12 1 2 | 11 25 | (+) 9284 | -0.007768 | | 7 1 2 1 | 5 12 1 2 | 11 25 | (-) 9284 | 0.010273 | | 6 1 3 1 | 2 12 1 1 | 15 12 | (+) 8807 | 0.007157 | | 6 1 3 1 | 2 12 1 1 | 15 12 | (-) 8807 | -0.007875 | | 6 1 3 1 | 3 12 1 1 | 16 12 | (+) 8808 | -0.007768 | | 6 1 3 1 | 3 12 1 1 | 16 12 | (-) 8808 | 0.010273 | | 6 1 3 1 | 6 13 1 1 | 19 13 | (-) 8848 | -0.023223 | | 6 1 3 1 | 7 13 1 1 | 20 13 | (-) 8849 | 0.006493 | | 6 1 3 1 | 1 13 1 2 | 14 26 | (-) 9324 | -0.020278 | | 6 1 3 1 | 2 13 1 2 | 15 26 | (+) 9325 | -0.008061 | | 6 1 3 1 | 2 13 1 2 | 15 26 | (-) 9325 | 0.005289 | | 4 1 5 1 | 3 12 1 2 | 23 25 | (+) 9296 | -0.014306 | | 4 1 5 1 | 3 12 1 2 | 23 25 | (-) 9296 | 0.012412 | | 4 1 5 1 | 1 13 1 2 | 21 26 | (+) 9331 | 0.007538 | | 4 1 5 1 | 1 13 1 2 | 21 26 | (-) 9331 | -0.023223 | | 4 1 5 1 | 2 13 1 2 | 22 26 | (-) 9332 | 0.006493 | | 3 1 6 1 | 5 12 1 1 | 28 12 | (-) 8820 | 0.014004 | | 3 1 6 1 | 3 13 1 1 | 26 13 | (-) 8855 | -0.020278 | | 3 1 6 1 | 4 13 1 1 | 27 13 | (+) 8856 | -0.008061 | | 3 1 6 1 | 4 13 1 1 | 27 13 | (-) 8856 | 0.005289 | | 3 1 6 1 | 2 12 1 2 | 25 25 | (+) 9298 | -0.005609 | | 3 1 6 1 | 7 12 1 2 | 30 25 | (-) 9303 | 0.014004 | | 2 1 7 1 | 5 12 1 1 | 35 12 | (-) 8827 | 0.012412 | | 2 1 7 1 | 7 12 1 2 | 37 25 | (-) 9310 | 0.009954 | | 8 5 1 5 | 1 4 1 1 | 1 44 | (+) 9977 | -0.005257 | | 4 5 5 5 | 3 8 1 1 | 23 48 | (+) 10147 | 0.004881 | | 3 5 6 5 | 6 6 1 1 | 29 46 | (+) 10079 | -0.011734 | | 2 5 7 5 | 5 4 1 1 | 35 44 | (+) 10011 | 0.017250 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9962 Printed all single excitations greater than 0.198561 Printed all double excitations greater than 0.004789 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 68 Number of t2 amplitudes : 12107 Total number of amplitudes in ccsd : 12175 Iter. 1: Coupled cluster RSTAR energy : -197.6200865124876600 Iter. 1: Coupled cluster CCSD energy : -197.6191976080649795 Iter. 2: Coupled cluster CCSD energy : -197.6231598261749411 Iter. 3: Coupled cluster CCSD energy : -197.6234344392086371 Iter. 4: Coupled cluster CCSD energy : -197.6234183703176654 Iter. 5: Coupled cluster CCSD energy : -197.6234274858263689 Iter. 6: Coupled cluster CCSD energy : -197.6234271782004441 Iter. 7: Coupled cluster CCSD energy : -197.6234270719988331 Iter. 8: Coupled cluster CCSD energy : -197.6234270310870613 Iter. 9: Coupled cluster CCSD energy : -197.6234270250420479 CCSD energy converged to within 0.10D-07 is -197.623427025042 Final 2-norm of the CC vector function: 1.76418405D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -197.1454192456 Total RSTAR energy: -197.6200865125 Total CCSD energy: -197.6234270250 +--------------------------------------------+ ! 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: 12175 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 0.8875758537 24.1521675704 2 1.0161353253 27.6504487449 3 1.3200596893 35.9206513865 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -196.735851171344706 @@ 1 2 -196.607291699782678 @@ 1 3 -196.303367335711215 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 24.1522 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8997 % Double Excitation Contribution : 2.1003 % ||T1||/||T2|| : 6.8273 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 | 55 | | 0.697988 | | 7 7 | 1 1 | 62 | | -0.697988 | +-----------------------------------------------------------------------------+ | 6 6 6 6 | 1 1 1 1 | 55 55 | 1540 | 0.048719 | | 7 7 7 7 | 1 1 1 1 | 62 62 | 1953 | -0.048719 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9895 Printed all single excitations greater than 0.197889 Printed all double excitations greater than 0.028985 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 27.6504 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.4273 % Double Excitation Contribution : 2.5727 % ||T1||/||T2|| : 6.1538 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 | 55 | | 0.669604 | | 7 7 | 1 1 | 62 | | 0.669604 | +-----------------------------------------------------------------------------+ | 6 6 6 6 | 1 1 1 1 | 55 55 | 1540 | 0.046984 | | 7 6 7 6 | 1 1 1 1 | 62 55 | 1946 | 0.066177 | | 7 7 7 7 | 1 1 1 1 | 62 62 | 1953 | 0.046984 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9516 Printed all single excitations greater than 0.197411 Printed all double excitations greater than 0.032079 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 35.9207 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.2713 % Double Excitation Contribution : 5.7287 % ||T1||/||T2|| : 4.0566 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 14 | | 0.899639 | | 1 1 | 2 2 | 15 | | 0.316097 | +-----------------------------------------------------------------------------+ | 6 1 6 1 | 1 1 1 2 | 55 14 | 1499 | 0.050816 | | 7 1 7 1 | 1 1 1 2 | 62 14 | 1905 | 0.050816 | | 1 1 6 6 | 1 1 1 1 | 39 39 | 9214 | 0.097064 | | 1 1 7 7 | 1 1 1 1 | 42 42 | 10822 | 0.097064 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9661 Printed all single excitations greater than 0.194187 Printed all double excitations greater than 0.047869 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 24282 Converging for 3 roots. Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 1 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.8245288610 22.4365716290 2 0.8595661006 23.3899834186 3 1.2283173348 33.4242149281 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -196.798898164035705 @@ 1 2 -196.763860924392873 @@ 1 3 -196.395109690273415 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 22.4366 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4483 % Double Excitation Contribution (+/-): 0.2730 % / 0.2786 % ||T1||/||T2|| : 13.4263 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 | 55 | | 0.692345 | | 7 7 | 1 1 | 62 | | 0.692345 | +-----------------------------------------------------------------------------+ | 7 6 7 6 | 1 1 1 1 | 62 55 | (+) 1946 | 0.029807 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9796 Printed all single excitations greater than 0.199448 Printed all double excitations greater than 0.014855 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 23.3900 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3173 % Double Excitation Contribution (+/-): 0.1617 % / 0.5209 % ||T1||/||T2|| : 12.0618 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 | 55 | | -0.701218 | | 7 7 | 1 1 | 62 | | 0.701218 | +-----------------------------------------------------------------------------+ | 7 6 7 6 | 1 1 1 1 | 62 55 | (-) 1946 | -0.036724 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9924 Printed all single excitations greater than 0.199316 Printed all double excitations greater than 0.016525 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 33.4242 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0276 % Double Excitation Contribution (+/-): 0.2579 % / 0.7145 % ||T1||/||T2|| : 10.0917 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 14 | | 0.859611 | | 5 5 | 1 1 | 41 | | -0.417708 | +-----------------------------------------------------------------------------+ | 6 1 6 1 | 1 1 1 2 | 55 14 | (-) 1499 | 0.024096 | | 7 1 7 1 | 1 1 1 2 | 62 14 | (-) 1905 | 0.024096 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9563 Printed all single excitations greater than 0.199025 Printed all double excitations greater than 0.019722 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 11448 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 0.5279480518 14.3661972815 2 1.2832203045 34.9182007318 3 1.3034805194 35.4695092232 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -197.095478973201125 @@ 2 2 -196.340206720541431 @@ 2 3 -196.319946505656418 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.3662 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9567 % Double Excitation Contribution : 3.0433 % ||T1||/||T2|| : 5.6444 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 | 38 | | 0.981922 | +-----------------------------------------------------------------------------+ | 2 5 1 5 | 5 8 1 1 | 5 48 | 2543 | -0.035328 | | 1 5 2 5 | 5 8 1 1 | 19 48 | 2557 | -0.049848 | | 6 5 5 5 | 3 8 1 1 | 33 48 | 2571 | 0.082740 | | 5 5 6 5 | 3 8 1 1 | 40 48 | 2578 | 0.064167 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9894 Printed all single excitations greater than 0.196933 Printed all double excitations greater than 0.034890 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 34.9182 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.3280 % Double Excitation Contribution : 3.6720 % ||T1||/||T2|| : 5.1218 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 8 | | 0.202081 | | 5 6 | 2 1 | 39 | | 0.933180 | +-----------------------------------------------------------------------------+ | 5 5 6 5 | 10 9 1 1 | 47 49 | 2639 | 0.071560 | | 8 5 7 5 | 3 9 1 1 | 54 49 | 2646 | 0.045892 | | 2 1 5 5 | 1 8 1 1 | 32 50 | 8348 | -0.076297 | | 1 1 6 5 | 1 8 1 1 | 39 50 | 8355 | -0.040270 | | 3 3 6 5 | 3 4 1 1 | 26 35 | 10680 | -0.042348 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9634 Printed all single excitations greater than 0.196294 Printed all double excitations greater than 0.038325 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 35.4695 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.7314 % Double Excitation Contribution : 4.2686 % ||T1||/||T2|| : 4.7357 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 8 | | 0.949899 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 4 10 1 1 | 4 10 | 490 | 0.056346 | | 5 1 6 1 | 8 10 1 1 | 45 10 | 531 | 0.057337 | | 8 1 7 1 | 1 10 1 1 | 52 10 | 538 | 0.049966 | | 2 1 5 5 | 1 8 1 1 | 32 50 | 8348 | 0.076020 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9576 Printed all single excitations greater than 0.195685 Printed all double excitations greater than 0.041321 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 22842 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 0.5083755685 13.8336029180 2 1.2326836435 33.5430282330 3 1.2944909269 35.2248899684 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -197.115051456520803 @@ 2 2 -196.390743381528921 @@ 2 3 -196.328936098133624 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.8336 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0769 % Double Excitation Contribution (+/-): 0.2485 % / 0.6747 % ||T1||/||T2|| : 10.3599 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 | 38 | | 0.989903 | +-----------------------------------------------------------------------------+ | 6 5 5 5 | 3 8 1 1 | 33 48 | (-) 2571 | -0.038111 | | 5 5 6 5 | 3 8 1 1 | 40 48 | (+) 2578 | 0.026649 | | 5 5 6 5 | 3 8 1 1 | 40 48 | (-) 2578 | -0.032701 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9915 Printed all single excitations greater than 0.199075 Printed all double excitations greater than 0.019216 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 33.5430 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1187 % Double Excitation Contribution (+/-): 0.2124 % / 0.6690 % ||T1||/||T2|| : 10.6050 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 15 | | 0.245719 | | 2 1 | 1 2 | 8 | | -0.415748 | | 5 6 | 2 1 | 39 | | 0.843324 | +-----------------------------------------------------------------------------+ | 5 5 6 5 | 10 9 1 1 | 47 49 | (-) 2639 | -0.022894 | | 8 5 7 5 | 3 9 1 1 | 54 49 | (-) 2646 | -0.021275 | | 1 1 6 5 | 1 8 1 1 | 39 50 | (-) 8355 | 0.028651 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9727 Printed all single excitations greater than 0.199117 Printed all double excitations greater than 0.018776 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 35.2249 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6901 % Double Excitation Contribution (+/-): 0.2302 % / 1.0797 % ||T1||/||T2|| : 8.6800 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 8 | | 0.882960 | | 5 6 | 2 1 | 39 | | 0.422937 | +-----------------------------------------------------------------------------+ | 5 1 6 1 | 8 10 1 1 | 45 10 | (-) 531 | -0.028806 | | 8 1 7 1 | 1 10 1 1 | 52 10 | (-) 538 | -0.023978 | | 2 1 5 5 | 1 8 1 1 | 32 50 | (-) 8348 | 0.039601 | | 2 1 7 7 | 4 4 1 1 | 34 45 | (-) 11058 | -0.034652 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9812 Printed all single excitations greater than 0.198686 Printed all double excitations greater than 0.022890 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 11448 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 0.5279480518 14.3661972815 2 1.2832203045 34.9182007318 3 1.3034805194 35.4695092232 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -197.095478973201125 @@ 3 2 -196.340206720541431 @@ 3 3 -196.319946505656418 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.3662 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9567 % Double Excitation Contribution : 3.0433 % ||T1||/||T2|| : 5.6444 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 | 41 | | 0.981922 | +-----------------------------------------------------------------------------+ | 3 5 1 5 | 7 12 1 1 | 7 52 | 2761 | -0.049848 | | 1 5 3 5 | 4 12 1 1 | 21 52 | 2775 | 0.064167 | | 1 5 3 5 | 11 12 1 1 | 28 52 | 2782 | 0.082740 | | 5 5 7 5 | 14 11 1 1 | 54 51 | 2754 | -0.035328 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9894 Printed all single excitations greater than 0.196933 Printed all double excitations greater than 0.034890 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 34.9182 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.3280 % Double Excitation Contribution : 3.6720 % ||T1||/||T2|| : 5.1218 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 8 | | 0.202081 | | 5 7 | 2 1 | 42 | | 0.933180 | +-----------------------------------------------------------------------------+ | 7 5 5 5 | 5 13 1 1 | 35 53 | 2843 | 0.045892 | | 5 5 7 5 | 2 13 1 1 | 42 53 | 2850 | 0.071560 | | 5 1 3 5 | 6 12 1 1 | 23 54 | 8555 | -0.040270 | | 5 1 3 5 | 13 12 1 1 | 30 54 | 8562 | -0.076297 | | 2 1 7 6 | 1 7 1 1 | 31 45 | 11055 | -0.042348 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9634 Printed all single excitations greater than 0.196294 Printed all double excitations greater than 0.038325 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 35.4695 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.7314 % Double Excitation Contribution : 4.2686 % ||T1||/||T2|| : 4.7357 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 8 | | 0.949899 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 4 10 1 1 | 4 10 | 490 | 0.056346 | | 5 1 7 1 | 5 10 1 1 | 45 10 | 531 | 0.049966 | | 5 1 7 1 | 12 10 1 1 | 52 10 | 538 | 0.057337 | | 5 1 3 5 | 13 12 1 1 | 30 54 | 8562 | 0.076020 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9576 Printed all single excitations greater than 0.195685 Printed all double excitations greater than 0.041321 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 22842 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 0.5083755685 13.8336029180 2 1.2326836435 33.5430282330 3 1.2944909269 35.2248899684 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -197.115051456520803 @@ 3 2 -196.390743381528893 @@ 3 3 -196.328936098133624 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.8336 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0769 % Double Excitation Contribution (+/-): 0.2485 % / 0.6747 % ||T1||/||T2|| : 10.3599 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 | 41 | | 0.989903 | +-----------------------------------------------------------------------------+ | 1 5 3 5 | 4 12 1 1 | 21 52 | (-) 2775 | -0.032701 | | 1 5 3 5 | 11 12 1 1 | 28 52 | (-) 2782 | -0.038111 | | 7 5 6 6 | 7 8 1 1 | 30 45 | (+) 5330 | -0.026649 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9915 Printed all single excitations greater than 0.199075 Printed all double excitations greater than 0.019216 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 33.5430 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1187 % Double Excitation Contribution (+/-): 0.2124 % / 0.6690 % ||T1||/||T2|| : 10.6050 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 18 | | 0.245719 | | 3 1 | 1 2 | 8 | | -0.415748 | | 5 7 | 2 1 | 42 | | 0.843324 | +-----------------------------------------------------------------------------+ | 7 5 5 5 | 5 13 1 1 | 35 53 | (-) 2843 | -0.021275 | | 5 5 7 5 | 2 13 1 1 | 42 53 | (-) 2850 | -0.022894 | | 5 1 3 5 | 6 12 1 1 | 23 54 | (-) 8555 | 0.028651 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9727 Printed all single excitations greater than 0.199117 Printed all double excitations greater than 0.018776 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 35.2249 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6901 % Double Excitation Contribution (+/-): 0.2302 % / 1.0797 % ||T1||/||T2|| : 8.6800 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 8 | | 0.882960 | | 5 7 | 2 1 | 42 | | 0.422937 | +-----------------------------------------------------------------------------+ | 5 1 7 1 | 5 10 1 1 | 45 10 | (-) 531 | -0.023978 | | 5 1 7 1 | 12 10 1 1 | 52 10 | (-) 538 | -0.028806 | | 5 1 3 5 | 13 12 1 1 | 30 54 | (-) 8562 | 0.039601 | | 4 2 5 5 | 3 4 1 1 | 23 35 | (-) 10677 | -0.034652 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9812 Printed all single excitations greater than 0.198686 Printed all double excitations greater than 0.022890 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 10938 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 0.8827719568 24.0214468869 2 0.8875755764 24.1521600244 3 1.3654137885 37.1547992055 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -196.740655068219183 @@ 4 2 -196.735851448658451 @@ 4 3 -196.258013236501938 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 24.0214 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.5955 % Double Excitation Contribution : 2.4045 % ||T1||/||T2|| : 6.3709 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 | 31 | | -0.696357 | | 7 6 | 1 1 | 24 | | 0.696357 | +-----------------------------------------------------------------------------+ | 7 5 6 5 | 5 4 1 1 | 28 44 | 4535 | 0.043117 | | 6 5 7 5 | 5 4 1 1 | 35 44 | 4542 | 0.043117 | | 8 6 5 6 | 3 3 1 1 | 23 57 | 5011 | -0.043117 | | 7 6 6 6 | 7 3 1 1 | 30 57 | 5018 | -0.043117 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9886 Printed all single excitations greater than 0.197581 Printed all double excitations greater than 0.031013 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 24.1522 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.3133 % Double Excitation Contribution : 2.6867 % ||T1||/||T2|| : 6.0183 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 | 31 | | 0.695894 | | 7 6 | 1 1 | 24 | | 0.695894 | +-----------------------------------------------------------------------------+ | 7 5 6 5 | 5 4 1 1 | 28 44 | 4535 | 0.052405 | | 6 5 7 5 | 5 4 1 1 | 35 44 | 4542 | 0.044750 | | 8 6 5 6 | 3 3 1 1 | 23 57 | 5011 | 0.044750 | | 7 6 6 6 | 7 3 1 1 | 30 57 | 5018 | 0.052405 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9890 Printed all single excitations greater than 0.197295 Printed all double excitations greater than 0.032782 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 37.1548 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 2.2043 % Double Excitation Contribution : 97.7957 % ||T1||/||T2|| : 0.1501 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 14 | | -0.104487 | | 3 2 | 1 1 | 7 | | -0.104487 | +-----------------------------------------------------------------------------+ | 4 1 6 6 | 1 4 1 1 | 39 42 | 7685 | -0.788404 | | 4 1 5 5 | 2 3 1 1 | 22 45 | 9998 | 0.384602 | | 6 2 3 6 | 4 3 1 1 | 17 58 | 10474 | 0.384602 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9692 Printed all single excitations greater than 0.029694 Printed all double excitations greater than 0.197783 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 21839 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 0.8595679521 23.3900337991 2 0.8830553013 24.0291570810 3 1.4287518313 38.8783150217 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -196.763859072942807 @@ 4 2 -196.740371723788684 @@ 4 3 -196.194675193761213 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 23.3900 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3174 % Double Excitation Contribution (+/-): 0.1617 % / 0.5209 % ||T1||/||T2|| : 12.0623 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 | 31 | | 0.701217 | | 7 6 | 1 1 | 24 | | 0.701217 | +-----------------------------------------------------------------------------+ | 7 5 6 5 | 5 4 1 1 | 28 44 | (-) 4535 | -0.020553 | | 7 6 6 6 | 7 3 1 1 | 30 57 | (-) 5018 | -0.020553 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9921 Printed all single excitations greater than 0.199316 Printed all double excitations greater than 0.016524 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 24.0292 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2208 % Double Excitation Contribution (+/-): 0.1666 % / 0.6126 % ||T1||/||T2|| : 11.2842 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 | 31 | | 0.702215 | | 7 6 | 1 1 | 24 | | -0.702215 | +-----------------------------------------------------------------------------+ | 7 5 6 5 | 5 4 1 1 | 28 44 | (-) 4535 | 0.025206 | | 7 6 6 6 | 7 3 1 1 | 30 57 | (-) 5018 | -0.025206 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9937 Printed all single excitations greater than 0.199219 Printed all double excitations greater than 0.017655 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 38.8783 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 29.9530 % Double Excitation Contribution (+/-): 0.1030 % / 69.9439 % ||T1||/||T2|| : 0.6539 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 14 | | 0.385403 | | 3 2 | 1 1 | 7 | | 0.385403 | +-----------------------------------------------------------------------------+ | 6 1 3 5 | 2 3 1 1 | 15 45 | (-) 9991 | 0.460003 | | 4 1 5 5 | 2 3 1 1 | 22 45 | (-) 9998 | -0.348935 | | 6 2 3 6 | 4 3 1 1 | 17 58 | (-) 10474 | -0.348935 | | 3 2 6 6 | 1 3 1 1 | 24 58 | (-) 10481 | 0.460003 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9817 Printed all single excitations greater than 0.109459 Printed all double excitations greater than 0.167388 ******************************************************************************* -------------------------- Symmetry class Nr.: 5 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 11962 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 0.5778776516 15.7248508046 2 0.6141309188 16.7113523857 3 1.2326818241 33.5429787255 Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -197.045549373421153 @@ 5 2 -197.009296106279436 @@ 5 3 -196.390745200896475 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.7249 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.3993 % Double Excitation Contribution : 2.6007 % ||T1||/||T2|| : 6.1198 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 | 56 | | 0.697055 | | 3 7 | 1 1 | 63 | | -0.697055 | +-----------------------------------------------------------------------------+ | 5 6 1 6 | 7 2 1 1 | 7 56 | 3802 | 0.032851 | | 7 6 3 6 | 6 1 1 1 | 41 55 | 3767 | -0.037823 | | 3 6 7 6 | 7 1 1 1 | 69 55 | 3795 | 0.057652 | | 7 7 3 7 | 6 1 1 1 | 41 62 | 4250 | 0.037823 | | 2 7 6 7 | 7 1 1 1 | 62 62 | 4271 | -0.032851 | | 3 7 7 7 | 7 1 1 1 | 69 62 | 4278 | -0.057652 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9917 Printed all single excitations greater than 0.197382 Printed all double excitations greater than 0.032253 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.7114 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.2104 % Double Excitation Contribution : 2.7896 % ||T1||/||T2|| : 5.9032 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 | 56 | | 0.695920 | | 3 7 | 1 1 | 63 | | 0.695920 | +-----------------------------------------------------------------------------+ | 5 6 1 6 | 7 2 1 1 | 7 56 | 3802 | 0.038736 | | 7 6 3 6 | 6 1 1 1 | 41 55 | 3767 | -0.037359 | | 3 6 7 6 | 7 1 1 1 | 69 55 | 3795 | 0.056719 | | 7 7 3 7 | 6 1 1 1 | 41 62 | 4250 | -0.037359 | | 2 7 6 7 | 7 1 1 1 | 62 62 | 4271 | 0.038736 | | 3 7 7 7 | 7 1 1 1 | 69 62 | 4278 | 0.056719 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9904 Printed all single excitations greater than 0.197191 Printed all double excitations greater than 0.033404 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 33.5430 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.7975 % Double Excitation Contribution : 4.2025 % ||T1||/||T2|| : 4.7744 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 1 | 1 2 | 15 | | 0.956231 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 1 2 1 2 | 1 15 | 967 | -0.045133 | | 5 1 1 1 | 13 2 2 2 | 27 15 | 993 | -0.047971 | | 7 1 3 1 | 6 2 1 2 | 41 15 | 1007 | 0.062670 | | 1 1 5 1 | 6 2 1 2 | 48 15 | 1014 | 0.062670 | | 3 1 7 1 | 7 1 1 2 | 69 14 | 966 | 0.045320 | | 2 5 5 6 | 7 2 1 1 | 38 39 | 6782 | 0.052032 | | 4 5 6 7 | 3 2 1 1 | 41 42 | 9863 | 0.052032 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9665 Printed all single excitations greater than 0.195752 Printed all double excitations greater than 0.041000 ******************************************************************************* -------------------------- Symmetry class Nr.: 5 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 23855 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 0.5341167215 14.5340553228 2 0.5624294156 15.3044829194 3 1.1894597715 32.3668468435 Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -197.089310303501236 @@ 5 2 -197.060997609421833 @@ 5 3 -196.433967253583120 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.5341 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3309 % Double Excitation Contribution (+/-): 0.2004 % / 0.4687 % ||T1||/||T2|| : 12.1841 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 | 56 | | 0.700460 | | 3 7 | 1 1 | 63 | | 0.700460 | +-----------------------------------------------------------------------------+ | 5 6 1 6 | 7 2 1 1 | 7 56 | (-) 3802 | -0.016558 | | 3 6 7 6 | 7 1 1 1 | 69 55 | (-) 3795 | -0.021873 | | 2 7 6 7 | 7 1 1 1 | 62 62 | (-) 4271 | -0.016558 | | 3 7 7 7 | 7 1 1 1 | 69 62 | (-) 4278 | -0.021873 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9914 Printed all single excitations greater than 0.199330 Printed all double excitations greater than 0.016360 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.3045 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2551 % Double Excitation Contribution (+/-): 0.1779 % / 0.5670 % ||T1||/||T2|| : 11.5435 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 | 56 | | -0.703130 | | 3 7 | 1 1 | 63 | | 0.703130 | +-----------------------------------------------------------------------------+ | 5 6 1 6 | 7 2 1 1 | 7 56 | (-) 3802 | 0.020678 | | 3 6 7 6 | 7 1 1 1 | 69 55 | (-) 3795 | 0.022082 | | 2 7 6 7 | 7 1 1 1 | 62 62 | (-) 4271 | -0.020678 | | 3 7 7 7 | 7 1 1 1 | 69 62 | (-) 4278 | -0.022082 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9953 Printed all single excitations greater than 0.199254 Printed all double excitations greater than 0.017261 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 32.3668 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9156 % Double Excitation Contribution (+/-): 0.3065 % / 0.7779 % ||T1||/||T2|| : 9.5507 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 5 | 1 1 | 43 | | -0.219359 | | 1 5 | 2 1 | 44 | | 0.228960 | | 5 1 | 1 2 | 15 | | 0.935311 | +-----------------------------------------------------------------------------+ | 7 1 3 1 | 6 2 1 2 | 41 15 | (+) 1007 | 0.024993 | | 7 1 3 1 | 6 2 1 2 | 41 15 | (-) 1007 | -0.030729 | | 1 1 5 1 | 6 2 1 2 | 48 15 | (+) 1014 | 0.024993 | | 1 1 5 1 | 6 2 1 2 | 48 15 | (-) 1014 | -0.030729 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9892 Printed all single excitations greater than 0.198913 Printed all double excitations greater than 0.020827 ******************************************************************************* -------------------------- Symmetry class Nr.: 6 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 11448 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 0.5547230707 15.0947826067 2 0.6798872907 18.5006742879 3 1.3923452910 37.8876426660 Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -197.068703954351633 @@ 6 2 -196.943539734297218 @@ 6 3 -196.231081734052935 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.0948 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.3761 % Double Excitation Contribution : 2.6239 % ||T1||/||T2|| : 6.0919 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 | 39 | | 0.970309 | +-----------------------------------------------------------------------------+ | 6 5 1 5 | 6 9 1 1 | 6 49 | 6324 | 0.033818 | | 5 5 2 5 | 5 9 1 1 | 19 49 | 6337 | -0.034283 | | 1 5 6 5 | 9 9 1 1 | 47 49 | 6365 | 0.068759 | | 4 5 7 5 | 3 9 1 1 | 54 49 | 6372 | 0.049493 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9752 Printed all single excitations greater than 0.197359 Printed all double excitations greater than 0.032397 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.5007 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9808 % Double Excitation Contribution : 3.0192 % ||T1||/||T2|| : 5.6675 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 | 40 | | 0.967590 | +-----------------------------------------------------------------------------+ | 6 5 1 5 | 7 11 1 1 | 7 51 | 6433 | 0.079926 | | 6 5 1 5 | 7 11 2 1 | 14 51 | 6440 | 0.059638 | | 1 5 6 5 | 9 10 1 1 | 47 50 | 6419 | -0.035424 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9734 Printed all single excitations greater than 0.196958 Printed all double excitations greater than 0.034752 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 37.8876 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 49.4821 % Double Excitation Contribution : 50.5179 % ||T1||/||T2|| : 0.9897 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 5 | 1 1 | 32 | | 0.518043 | | 5 2 | 1 1 | 15 | | 0.446374 | +-----------------------------------------------------------------------------+ | 5 5 1 6 | 5 13 1 1 | 5 50 | 3386 | -0.162561 | | 7 5 3 6 | 6 7 1 1 | 41 44 | 3008 | -0.559507 | | 3 7 6 5 | 2 5 1 1 | 25 35 | 10679 | -0.310110 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9504 Printed all single excitations greater than 0.140687 Printed all double excitations greater than 0.142152 ******************************************************************************* -------------------------- Symmetry class Nr.: 6 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 22842 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 0.5338984873 14.5281168658 2 0.6700060816 18.2317929106 3 1.3855447060 37.7025893361 Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -197.089528537789022 @@ 6 2 -196.953420943397845 @@ 6 3 -196.237882319001443 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.5281 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2265 % Double Excitation Contribution (+/-): 0.2056 % / 0.5679 % ||T1||/||T2|| : 11.3262 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 | 39 | | 0.988225 | +-----------------------------------------------------------------------------+ | 1 5 6 5 | 9 9 1 1 | 47 49 | (-) 6365 | -0.031078 | | 4 5 7 5 | 3 9 1 1 | 54 49 | (+) 6372 | 0.019282 | | 4 5 7 5 | 3 9 1 1 | 54 49 | (-) 6372 | -0.025720 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9892 Printed all single excitations greater than 0.199225 Printed all double excitations greater than 0.017590 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.2318 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1211 % Double Excitation Contribution (+/-): 0.2178 % / 0.6611 % ||T1||/||T2|| : 10.6198 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 | 40 | | 0.987917 | +-----------------------------------------------------------------------------+ | 6 5 1 5 | 7 11 1 1 | 7 51 | (-) 6433 | -0.035549 | | 6 5 1 5 | 7 11 2 1 | 14 51 | (+) 6440 | 0.023581 | | 6 5 1 5 | 7 11 2 1 | 14 51 | (-) 6440 | -0.030958 | | 1 5 6 5 | 9 10 1 1 | 47 50 | (-) 6419 | 0.018876 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9895 Printed all single excitations greater than 0.199119 Printed all double excitations greater than 0.018750 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 37.7026 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 64.1573 % Double Excitation Contribution (+/-): 3.6814 % / 32.1613 % ||T1||/||T2|| : 1.3379 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 5 | 1 1 | 32 | | 0.718875 | | 5 2 | 1 1 | 15 | | -0.285490 | | 6 1 | 1 2 | 8 | | -0.191513 | +-----------------------------------------------------------------------------+ | 7 5 3 6 | 6 7 1 1 | 41 44 | (-) 3008 | 0.396197 | | 3 7 6 5 | 2 5 1 1 | 25 35 | (+) 10679 | 0.181486 | | 3 7 6 5 | 2 5 1 1 | 25 35 | (-) 10679 | 0.364231 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9785 Printed all single excitations greater than 0.160197 Printed all double excitations greater than 0.119738 ******************************************************************************* -------------------------- Symmetry class Nr.: 7 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 11448 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 0.5547230707 15.0947826067 2 0.6798872907 18.5006742879 3 1.3923452910 37.8876426660 Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -197.068703954351605 @@ 7 2 -196.943539734297218 @@ 7 3 -196.231081734052935 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.0948 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.3761 % Double Excitation Contribution : 2.6239 % ||T1||/||T2|| : 6.0919 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 | 42 | | 0.970309 | +-----------------------------------------------------------------------------+ | 7 5 1 5 | 7 13 2 1 | 14 53 | 8546 | -0.034283 | | 3 5 5 5 | 4 13 1 1 | 35 53 | 8567 | 0.049493 | | 1 5 7 5 | 7 12 1 1 | 48 52 | 8526 | 0.033818 | | 1 5 7 5 | 1 13 1 1 | 42 53 | 8574 | 0.068759 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9752 Printed all single excitations greater than 0.197359 Printed all double excitations greater than 0.032397 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.5007 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9808 % Double Excitation Contribution : 3.0192 % ||T1||/||T2|| : 5.6675 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 | 43 | | 0.967590 | +-----------------------------------------------------------------------------+ | 3 5 5 5 | 4 14 1 1 | 35 54 | 8621 | -0.035424 | | 1 5 7 5 | 8 14 1 1 | 49 54 | 8635 | 0.059638 | | 7 6 1 6 | 2 1 1 1 | 2 55 | 8642 | 0.079926 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9734 Printed all single excitations greater than 0.196958 Printed all double excitations greater than 0.034752 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 37.8876 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 49.4821 % Double Excitation Contribution : 50.5179 % ||T1||/||T2|| : 0.9897 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 5 | 1 1 | 32 | | 0.518043 | | 5 3 | 1 1 | 18 | | 0.446374 | +-----------------------------------------------------------------------------+ | 5 5 1 7 | 8 10 1 1 | 8 50 | 3389 | -0.559507 | | 1 5 5 7 | 2 4 1 1 | 44 44 | 3011 | -0.162561 | | 3 5 6 6 | 7 8 1 1 | 30 45 | 11054 | -0.310110 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9504 Printed all single excitations greater than 0.140687 Printed all double excitations greater than 0.142152 ******************************************************************************* -------------------------- Symmetry class Nr.: 7 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 22842 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 0.5338984873 14.5281168658 2 0.6700060816 18.2317929106 3 1.3855447060 37.7025893361 Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -197.089528537789022 @@ 7 2 -196.953420943397845 @@ 7 3 -196.237882319001443 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.5281 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2265 % Double Excitation Contribution (+/-): 0.2056 % / 0.5679 % ||T1||/||T2|| : 11.3262 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 | 42 | | 0.988225 | +-----------------------------------------------------------------------------+ | 2 7 5 6 | 2 4 1 1 | 33 27 | (+) 5163 | -0.019282 | | 3 5 5 5 | 4 13 1 1 | 35 53 | (-) 8567 | -0.025720 | | 1 5 7 5 | 1 13 1 1 | 42 53 | (-) 8574 | -0.031078 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9892 Printed all single excitations greater than 0.199225 Printed all double excitations greater than 0.017590 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.2318 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1211 % Double Excitation Contribution (+/-): 0.2178 % / 0.6611 % ||T1||/||T2|| : 10.6198 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 | 43 | | 0.987917 | +-----------------------------------------------------------------------------+ | 5 7 2 6 | 2 5 1 1 | 16 28 | (+) 5200 | -0.023581 | | 3 5 5 5 | 4 14 1 1 | 35 54 | (-) 8621 | 0.018876 | | 1 5 7 5 | 8 14 1 1 | 49 54 | (-) 8635 | -0.030958 | | 7 6 1 6 | 2 1 1 1 | 2 55 | (-) 8642 | -0.035549 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9895 Printed all single excitations greater than 0.199119 Printed all double excitations greater than 0.018750 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 37.7026 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 64.1573 % Double Excitation Contribution (+/-): 3.6814 % / 32.1613 % ||T1||/||T2|| : 1.3379 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 5 | 1 1 | 32 | | 0.718875 | | 5 3 | 1 1 | 18 | | -0.285490 | | 7 1 | 1 2 | 8 | | -0.191513 | +-----------------------------------------------------------------------------+ | 5 5 1 7 | 8 10 1 1 | 8 50 | (-) 3389 | 0.396197 | | 1 5 5 7 | 2 4 1 1 | 44 44 | (+) 3011 | -0.181486 | | 3 5 6 6 | 7 8 1 1 | 30 45 | (-) 11054 | 0.364231 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9785 Printed all single excitations greater than 0.160197 Printed all double excitations greater than 0.119738 ******************************************************************************* -------------------------- Symmetry class Nr.: 8 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 10938 Converging for 3 roots. Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 44 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 45 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 8 MULTIPLICITY 1 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5778780589 15.7248618872 2 0.5822950532 15.8450544152 3 1.4152223883 38.5101601506 Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -197.045548966142064 @@ 8 2 -197.041131971878485 @@ 8 3 -196.208204636741215 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.7249 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.3994 % Double Excitation Contribution : 2.6006 % ||T1||/||T2|| : 6.1198 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 | 31 | | 0.697055 | | 3 6 | 1 1 | 24 | | 0.697055 | +-----------------------------------------------------------------------------+ | 3 5 6 5 | 5 4 1 1 | 28 44 | 10004 | 0.049284 | | 2 5 7 5 | 5 4 1 1 | 35 44 | 10011 | 0.041219 | | 4 6 5 6 | 3 3 1 1 | 23 57 | 10480 | 0.041219 | | 3 6 6 6 | 7 3 1 1 | 30 57 | 10487 | 0.049284 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9900 Printed all single excitations greater than 0.197382 Printed all double excitations greater than 0.032253 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.8451 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.5127 % Double Excitation Contribution : 2.4873 % ||T1||/||T2|| : 6.2613 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 | 31 | | -0.697362 | | 3 6 | 1 1 | 24 | | 0.697362 | +-----------------------------------------------------------------------------+ | 3 5 6 5 | 5 4 1 1 | 28 44 | 10004 | 0.049051 | | 2 5 7 5 | 5 4 1 1 | 35 44 | 10011 | 0.038790 | | 4 6 5 6 | 3 3 1 1 | 23 57 | 10480 | -0.038790 | | 3 6 6 6 | 7 3 1 1 | 30 57 | 10487 | -0.049051 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9902 Printed all single excitations greater than 0.197497 Printed all double excitations greater than 0.031542 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 38.5102 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0136 % Double Excitation Contribution : 99.9864 % ||T1||/||T2|| : 0.0117 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 2 1 | 32 | | 0.006954 | | 2 7 | 3 1 | 33 | | -0.003377 | | 3 6 | 2 1 | 25 | | 0.006955 | | 3 6 | 3 1 | 26 | | -0.003378 | +-----------------------------------------------------------------------------+ | 1 8 6 6 | 3 2 1 1 | 41 39 | 4646 | 0.659112 | | 3 5 5 6 | 7 5 1 1 | 38 42 | 7721 | 0.658986 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9321 Printed all single excitations greater than 0.002331 Printed all double excitations greater than 0.199986 ******************************************************************************* -------------------------- Symmetry class Nr.: 8 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 21839 Converging for 3 roots. Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 47 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 48 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 8 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5624311217 15.3045293443 2 0.5845906478 15.9075207229 3 1.4018159896 38.1453534855 Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -197.060995903338750 @@ 8 2 -197.038836377239193 @@ 8 3 -196.221611035413247 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.3045 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2551 % Double Excitation Contribution (+/-): 0.1779 % / 0.5670 % ||T1||/||T2|| : 11.5435 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 | 31 | | 0.703130 | | 3 6 | 1 1 | 24 | | 0.703130 | +-----------------------------------------------------------------------------+ | 3 5 6 5 | 5 4 1 1 | 28 44 | (-) 10004 | -0.022929 | | 2 5 7 5 | 5 4 1 1 | 35 44 | (-) 10011 | -0.019835 | | 4 6 5 6 | 3 3 1 1 | 23 57 | (-) 10480 | -0.019835 | | 3 6 6 6 | 7 3 1 1 | 30 57 | (-) 10487 | -0.022929 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9953 Printed all single excitations greater than 0.199254 Printed all double excitations greater than 0.017261 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.9075 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2002 % Double Excitation Contribution (+/-): 0.1910 % / 0.6088 % ||T1||/||T2|| : 11.1372 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 | 31 | | -0.703389 | | 3 6 | 1 1 | 24 | | 0.703389 | +-----------------------------------------------------------------------------+ | 3 5 6 5 | 5 4 1 1 | 28 44 | (-) 10004 | -0.022970 | | 2 5 7 5 | 5 4 1 1 | 35 44 | (-) 10011 | -0.020844 | | 4 6 5 6 | 3 3 1 1 | 23 57 | (-) 10480 | 0.020844 | | 3 6 6 6 | 7 3 1 1 | 30 57 | (-) 10487 | 0.022970 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9957 Printed all single excitations greater than 0.199199 Printed all double excitations greater than 0.017886 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 38.1454 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0083 % Double Excitation Contribution (+/-): 0.0936 % / 99.8981 % ||T1||/||T2|| : 0.0091 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 | 31 | | 0.003219 | | 2 7 | 2 1 | 32 | | 0.003073 | | 2 7 | 3 1 | 33 | | -0.001863 | | 3 6 | 1 1 | 24 | | 0.003219 | | 3 6 | 2 1 | 25 | | 0.003073 | | 3 6 | 3 1 | 26 | | -0.001863 | | 6 3 | 1 1 | 14 | | -0.004222 | | 7 2 | 1 1 | 7 | | -0.004222 | +-----------------------------------------------------------------------------+ | 1 8 6 6 | 3 2 1 1 | 41 39 | (-) 4646 | -0.686255 | | 3 5 5 6 | 7 5 1 1 | 38 42 | (-) 7721 | -0.686255 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9706 Printed all single excitations greater than 0.001823 Printed all double excitations greater than 0.199992 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 68 Number of t2 amplitudes : 12107 Total number of amplitudes in ccsd : 12175 Iter. 1: Coupled cluster RSTAR energy : -197.6234270250420479 Iter. 1: Coupled cluster CC3 energy : -197.6327396849648323 Iter. 2: Coupled cluster CC3 energy : -197.6325578984260574 Iter. 3: Coupled cluster CC3 energy : -197.6326471829163154 Iter. 4: Coupled cluster CC3 energy : -197.6326668220185638 Iter. 5: Coupled cluster CC3 energy : -197.6326637752512454 Iter. 6: Coupled cluster CC3 energy : -197.6326638044381525 Iter. 7: Coupled cluster CC3 energy : -197.6326638554021713 Iter. 8: Coupled cluster CC3 energy : -197.6326638456652063 CC3 energy converged to within 0.10D-07 is -197.632663845665 Final 2-norm of the CC vector function: 2.24787005D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -197.1454192456 Total RSTAR energy: -197.6234270250 Total CC3 energy: -197.6326638457 +--------------------------------------------+ ! 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: 12175 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= 1.320060 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.8892561887 24.1978918110 2 1.0165832996 27.6626387478 3 1.1815198773 32.1507913324 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -196.743407656994009 @@ 1 2 -196.616080546030418 @@ 1 3 -196.451143968385423 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 24.1979 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.5149 % Double Excitation Contribution : 2.4851 % ||T1||/||T2|| : 6.2642 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 | 55 | | 0.696595 | | 7 7 | 1 1 | 62 | | -0.696595 | +-----------------------------------------------------------------------------+ | 6 6 6 6 | 1 1 1 1 | 55 55 | 1540 | 0.055377 | | 7 7 7 7 | 1 1 1 1 | 62 62 | 1953 | -0.055377 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9882 Printed all single excitations greater than 0.197499 Printed all double excitations greater than 0.031528 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 27.6626 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.7647 % Double Excitation Contribution : 3.2353 % ||T1||/||T2|| : 5.4689 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 | 55 | | 0.667973 | | 7 7 | 1 1 | 62 | | 0.667973 | +-----------------------------------------------------------------------------+ | 6 6 6 6 | 1 1 1 1 | 55 55 | 1540 | 0.055361 | | 7 6 7 6 | 1 1 1 1 | 62 55 | 1946 | 0.080658 | | 7 7 7 7 | 1 1 1 1 | 62 62 | 1953 | 0.055361 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9513 Printed all single excitations greater than 0.196738 Printed all double excitations greater than 0.035974 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 32.1508 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.5621 % Double Excitation Contribution : 98.4379 % ||T1||/||T2|| : 0.1260 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 14 | | -0.094048 | | 2 2 | 1 1 | 27 | | -0.054532 | | 3 3 | 1 1 | 34 | | -0.054532 | +-----------------------------------------------------------------------------+ | 2 2 6 6 | 1 1 1 1 | 56 56 | 7615 | 0.364285 | | 3 3 7 7 | 1 1 1 1 | 63 63 | 8035 | 0.364285 | | 1 1 6 6 | 1 1 1 1 | 39 39 | 9214 | -0.463777 | | 1 1 7 7 | 1 1 1 1 | 42 42 | 10822 | -0.463777 | | 2 3 7 6 | 1 1 1 1 | 31 24 | 11893 | 0.447841 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9544 Printed all single excitations greater than 0.024997 Printed all double excitations greater than 0.198432 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= 1.181520 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.889128 24.194414 2 1.016325 27.655600 3 1.188416 32.338453 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= 1.188416 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.889138 24.194684 2 1.016335 27.655895 3 1.188087 32.329498 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= 1.188087 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.889138 24.194671 2 1.016335 27.655871 3 1.188102 32.329906 Converged root to diff. -0.000015 for root 3 in 4 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 3 -196.444561622762308 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 24.1947 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.5294 % Double Excitation Contribution : 2.4706 % ||T1||/||T2|| : 6.2830 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 | 55 | | 0.696646 | | 7 7 | 1 1 | 62 | | -0.696646 | +-----------------------------------------------------------------------------+ | 6 6 6 6 | 1 1 1 1 | 55 55 | 1540 | 0.055105 | | 7 7 7 7 | 1 1 1 1 | 62 62 | 1953 | -0.055105 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9883 Printed all single excitations greater than 0.197514 Printed all double excitations greater than 0.031436 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 27.6559 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.7912 % Double Excitation Contribution : 3.2088 % ||T1||/||T2|| : 5.4922 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 | 55 | | 0.668116 | | 7 7 | 1 1 | 62 | | 0.668116 | +-----------------------------------------------------------------------------+ | 6 6 6 6 | 1 1 1 1 | 55 55 | 1540 | 0.055025 | | 7 6 7 6 | 1 1 1 1 | 62 55 | 1946 | 0.080013 | | 7 7 7 7 | 1 1 1 1 | 62 62 | 1953 | 0.055025 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9514 Printed all single excitations greater than 0.196765 Printed all double excitations greater than 0.035826 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 32.3299 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.6822 % Double Excitation Contribution : 98.3178 % ||T1||/||T2|| : 0.1308 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 14 | | -0.098155 | | 2 2 | 1 1 | 27 | | -0.056156 | | 3 3 | 1 1 | 34 | | -0.056156 | +-----------------------------------------------------------------------------+ | 2 2 6 6 | 1 1 1 1 | 56 56 | 7615 | 0.364689 | | 3 3 7 7 | 1 1 1 1 | 63 63 | 8035 | 0.364689 | | 1 1 6 6 | 1 1 1 1 | 39 39 | 9214 | -0.463999 | | 1 1 7 7 | 1 1 1 1 | 42 42 | 10822 | -0.463999 | | 2 3 7 6 | 1 1 1 1 | 31 24 | 11893 | 0.443802 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9537 Printed all single excitations greater than 0.025940 Printed all double excitations greater than 0.198311 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= 1.016335 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.888992 24.190704 2 1.016054 27.648242 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= 1.016054 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.888992 24.190694 2 1.016054 27.648225 Converged root to diff. 0.000001 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -196.616610249120498 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 24.1907 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.5453 % Double Excitation Contribution : 2.4547 % ||T1||/||T2|| : 6.3038 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 | 55 | | 0.696703 | | 7 7 | 1 1 | 62 | | -0.696703 | +-----------------------------------------------------------------------------+ | 6 6 6 6 | 1 1 1 1 | 55 55 | 1540 | 0.054811 | | 7 7 7 7 | 1 1 1 1 | 62 62 | 1953 | -0.054811 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9883 Printed all single excitations greater than 0.197530 Printed all double excitations greater than 0.031335 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 27.6482 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8222 % Double Excitation Contribution : 3.1778 % ||T1||/||T2|| : 5.5198 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 | 55 | | 0.668280 | | 7 7 | 1 1 | 62 | | 0.668280 | +-----------------------------------------------------------------------------+ | 6 6 6 6 | 1 1 1 1 | 55 55 | 1540 | 0.054635 | | 7 6 7 6 | 1 1 1 1 | 62 55 | 1946 | 0.079271 | | 7 7 7 7 | 1 1 1 1 | 62 62 | 1953 | 0.054635 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9516 Printed all single excitations greater than 0.196797 Printed all double excitations greater than 0.035653 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.888992 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.888898 24.188135 Converged root to diff. 0.000094 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -196.743766228266452 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 24.1881 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.5566 % Double Excitation Contribution : 2.4434 % ||T1||/||T2|| : 6.3188 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 | 55 | | 0.696743 | | 7 7 | 1 1 | 62 | | -0.696743 | +-----------------------------------------------------------------------------+ | 6 6 6 6 | 1 1 1 1 | 55 55 | 1540 | 0.054606 | | 7 7 7 7 | 1 1 1 1 | 62 62 | 1953 | -0.054606 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9884 Printed all single excitations greater than 0.197542 Printed all double excitations greater than 0.031263 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 24282 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= 1.228317 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.8278815934 22.5278041179 2 0.8620000250 23.4562138684 3 1.2248618207 33.3301856085 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -196.804782252281569 @@ 1 2 -196.770663820698331 @@ 1 3 -196.407802024917913 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 22.5278 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3467 % Double Excitation Contribution (+/-): 0.3394 % / 0.3139 % ||T1||/||T2|| : 12.3316 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 | 55 | | 0.692150 | | 7 7 | 1 1 | 62 | | 0.692150 | +-----------------------------------------------------------------------------+ | 7 6 7 6 | 1 1 1 1 | 62 55 | (+) 1946 | 0.034994 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9795 Printed all single excitations greater than 0.199346 Printed all double excitations greater than 0.016165 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 23.4562 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1833 % Double Excitation Contribution (+/-): 0.1891 % / 0.6276 % ||T1||/||T2|| : 11.0204 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 | 55 | | -0.700740 | | 7 7 | 1 1 | 62 | | 0.700740 | +-----------------------------------------------------------------------------+ | 7 6 7 6 | 1 1 1 1 | 62 55 | (-) 1946 | -0.042664 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9919 Printed all single excitations greater than 0.199182 Printed all double excitations greater than 0.018074 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 33.3302 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 65.3507 % Double Excitation Contribution (+/-): 33.9495 % / 0.6998 % ||T1||/||T2|| : 1.3733 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 14 | | 0.685468 | | 5 5 | 1 1 | 41 | | -0.321363 | +-----------------------------------------------------------------------------+ | 3 2 7 6 | 1 1 1 1 | 63 56 | (+) 8028 | 0.575533 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9510 Printed all single excitations greater than 0.161680 Printed all double excitations greater than 0.117727 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= 1.224862 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.827875 22.527612 2 0.861993 23.456023 3 1.224996 33.333840 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= 1.224996 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.827875 22.527620 2 0.861993 23.456030 3 1.224994 33.333776 Converged root to diff. 0.000002 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 3 -196.407670092475286 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 22.5276 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3467 % Double Excitation Contribution (+/-): 0.3394 % / 0.3139 % ||T1||/||T2|| : 12.3317 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 | 55 | | 0.692150 | | 7 7 | 1 1 | 62 | | 0.692150 | +-----------------------------------------------------------------------------+ | 7 6 7 6 | 1 1 1 1 | 62 55 | (+) 1946 | 0.034993 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9795 Printed all single excitations greater than 0.199346 Printed all double excitations greater than 0.016165 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 23.4560 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1833 % Double Excitation Contribution (+/-): 0.1891 % / 0.6276 % ||T1||/||T2|| : 11.0204 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 | 55 | | -0.700740 | | 7 7 | 1 1 | 62 | | 0.700740 | +-----------------------------------------------------------------------------+ | 7 6 7 6 | 1 1 1 1 | 62 55 | (-) 1946 | -0.042664 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9919 Printed all single excitations greater than 0.199182 Printed all double excitations greater than 0.018074 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 33.3338 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 66.5409 % Double Excitation Contribution (+/-): 32.7520 % / 0.7072 % ||T1||/||T2|| : 1.4102 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 14 | | 0.692289 | | 5 5 | 1 1 | 41 | | -0.324673 | +-----------------------------------------------------------------------------+ | 3 2 7 6 | 1 1 1 1 | 63 56 | (+) 8028 | 0.565170 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9508 Printed all single excitations greater than 0.163145 Printed all double excitations greater than 0.115688 Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.861993 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.827423 22.515315 2 0.861618 23.445828 Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.861618 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.827422 22.515298 2 0.861618 23.445811 Converged root to diff. 0.000001 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -196.771046123193969 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 22.5153 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3562 % Double Excitation Contribution (+/-): 0.3324 % / 0.3114 % ||T1||/||T2|| : 12.4226 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 | 55 | | 0.692168 | | 7 7 | 1 1 | 62 | | 0.692168 | +-----------------------------------------------------------------------------+ | 7 6 7 6 | 1 1 1 1 | 62 55 | (+) 1946 | 0.034418 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9795 Printed all single excitations greater than 0.199355 Printed all double excitations greater than 0.016048 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 23.4458 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1957 % Double Excitation Contribution (+/-): 0.1868 % / 0.6175 % ||T1||/||T2|| : 11.1057 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 | 55 | | -0.700779 | | 7 7 | 1 1 | 62 | | 0.700779 | +-----------------------------------------------------------------------------+ | 7 6 7 6 | 1 1 1 1 | 62 55 | (-) 1946 | -0.042039 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9919 Printed all single excitations greater than 0.199194 Printed all double excitations greater than 0.017936 Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.827422 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.827386 22.514328 Converged root to diff. 0.000036 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -196.805277474887220 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 22.5143 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3569 % Double Excitation Contribution (+/-): 0.3320 % / 0.3111 % ||T1||/||T2|| : 12.4297 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 | 55 | | 0.692170 | | 7 7 | 1 1 | 62 | | 0.692170 | +-----------------------------------------------------------------------------+ | 7 6 7 6 | 1 1 1 1 | 62 55 | (+) 1946 | 0.034390 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9795 Printed all single excitations greater than 0.199356 Printed all double excitations greater than 0.016039 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 11448 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= 1.303481 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5320887233 14.4788706830 2 1.1704000107 31.8482043713 3 1.2723881701 34.6234433598 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -197.100575122383503 @@ 2 2 -196.462263834935072 @@ 2 3 -196.360275675600292 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.4789 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.9471 % Double Excitation Contribution : 4.0529 % ||T1||/||T2|| : 4.8656 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 | 38 | | 0.976682 | +-----------------------------------------------------------------------------+ | 2 5 1 5 | 5 8 1 1 | 5 48 | 2543 | -0.040558 | | 1 5 2 5 | 5 8 1 1 | 19 48 | 2557 | -0.057538 | | 6 5 5 5 | 3 8 1 1 | 33 48 | 2571 | 0.101292 | | 5 5 6 5 | 10 7 1 1 | 47 47 | 2531 | -0.040786 | | 5 5 6 5 | 3 8 1 1 | 40 48 | 2578 | 0.081923 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9887 Printed all single excitations greater than 0.195905 Printed all double excitations greater than 0.040264 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 31.8482 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.3849 % Double Excitation Contribution : 99.6151 % ||T1||/||T2|| : 0.0622 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 15 | | 0.056919 | | 1 2 | 2 1 | 16 | | 0.013102 | | 5 6 | 2 1 | 39 | | -0.016823 | +-----------------------------------------------------------------------------+ | 2 1 5 5 | 1 8 1 1 | 32 50 | 8348 | 0.203712 | | 1 1 6 5 | 1 8 1 1 | 39 50 | 8355 | -0.530742 | | 3 3 6 5 | 3 4 1 1 | 26 35 | 10680 | 0.792468 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9772 Printed all single excitations greater than 0.012408 Printed all double excitations greater than 0.199615 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 34.6234 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 66.4401 % Double Excitation Contribution : 33.5599 % ||T1||/||T2|| : 1.4070 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 15 | | 0.195835 | | 5 6 | 2 1 | 39 | | 0.776129 | +-----------------------------------------------------------------------------+ | 2 1 5 5 | 1 8 1 1 | 32 50 | 8348 | -0.419081 | | 1 1 6 5 | 1 8 1 1 | 39 50 | 8355 | -0.268383 | | 3 3 6 5 | 3 4 1 1 | 26 35 | 10680 | -0.195308 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9626 Printed all single excitations greater than 0.163022 Printed all double excitations greater than 0.115862 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= 1.272388 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.531995 14.476308 2 1.172370 31.901800 3 1.272895 34.637243 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= 1.272895 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.531996 14.476358 2 1.172339 31.900956 3 1.272888 34.637037 Converged root to diff. 0.000008 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 3 -196.359776135832504 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.4764 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.9591 % Double Excitation Contribution : 4.0409 % ||T1||/||T2|| : 4.8731 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 | 38 | | 0.976745 | +-----------------------------------------------------------------------------+ | 2 5 1 5 | 5 8 1 1 | 5 48 | 2543 | -0.040501 | | 1 5 2 5 | 5 8 1 1 | 19 48 | 2557 | -0.057457 | | 6 5 5 5 | 3 8 1 1 | 33 48 | 2571 | 0.101072 | | 5 5 6 5 | 10 7 1 1 | 47 47 | 2531 | -0.040718 | | 5 5 6 5 | 3 8 1 1 | 40 48 | 2578 | 0.081698 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9887 Printed all single excitations greater than 0.195917 Printed all double excitations greater than 0.040204 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 31.9010 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.3897 % Double Excitation Contribution : 99.6103 % ||T1||/||T2|| : 0.0626 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 15 | | 0.057121 | | 1 2 | 2 1 | 16 | | 0.013222 | | 5 6 | 2 1 | 39 | | -0.017335 | +-----------------------------------------------------------------------------+ | 2 1 5 5 | 1 8 1 1 | 32 50 | 8348 | 0.204825 | | 1 1 6 5 | 1 8 1 1 | 39 50 | 8355 | -0.529732 | | 3 3 6 5 | 3 4 1 1 | 26 35 | 10680 | 0.792732 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9771 Printed all single excitations greater than 0.012486 Printed all double excitations greater than 0.199610 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 34.6370 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 67.9884 % Double Excitation Contribution : 32.0116 % ||T1||/||T2|| : 1.4574 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 15 | | 0.195061 | | 5 6 | 2 1 | 39 | | 0.786042 | +-----------------------------------------------------------------------------+ | 2 1 5 5 | 1 8 1 1 | 32 50 | 8348 | -0.409075 | | 1 1 6 5 | 1 8 1 1 | 39 50 | 8355 | -0.262056 | | 3 3 6 5 | 3 4 1 1 | 26 35 | 10680 | -0.189743 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9633 Printed all single excitations greater than 0.164910 Printed all double excitations greater than 0.113158 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= 1.172339 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.531711 14.468589 2 1.178440 32.066994 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= 1.178440 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.531727 14.469021 2 1.178082 32.057232 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= 1.178082 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.531726 14.468988 2 1.178102 32.057790 Converged root to diff. -0.000020 for root 2 in 4 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -196.454561714249252 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.4690 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.9942 % Double Excitation Contribution : 4.0058 % ||T1||/||T2|| : 4.8953 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 | 38 | | 0.976926 | +-----------------------------------------------------------------------------+ | 2 5 1 5 | 5 8 1 1 | 5 48 | 2543 | -0.040344 | | 1 5 2 5 | 5 8 1 1 | 19 48 | 2557 | -0.057227 | | 6 5 5 5 | 3 8 1 1 | 33 48 | 2571 | 0.100418 | | 5 5 6 5 | 10 7 1 1 | 47 47 | 2531 | -0.040535 | | 5 5 6 5 | 3 8 1 1 | 40 48 | 2578 | 0.081036 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9887 Printed all single excitations greater than 0.195953 Printed all double excitations greater than 0.040029 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 32.0578 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.4034 % Double Excitation Contribution : 99.5966 % ||T1||/||T2|| : 0.0636 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 15 | | 0.057578 | | 1 2 | 2 1 | 16 | | 0.013517 | | 5 6 | 2 1 | 39 | | -0.018965 | +-----------------------------------------------------------------------------+ | 2 1 5 5 | 1 8 1 1 | 32 50 | 8348 | 0.208156 | | 1 1 6 5 | 1 8 1 1 | 39 50 | 8355 | -0.526649 | | 3 3 6 5 | 3 4 1 1 | 26 35 | 10680 | 0.793514 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9768 Printed all single excitations greater than 0.012703 Printed all double excitations greater than 0.199596 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.531726 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.530363 14.431916 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.530363 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.530360 14.431835 Converged root to diff. 0.000003 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 1 -197.102303658705097 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.4318 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.1779 % Double Excitation Contribution : 3.8221 % ||T1||/||T2|| : 5.0163 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 | 38 | | 0.977879 | +-----------------------------------------------------------------------------+ | 2 5 1 5 | 5 8 1 1 | 5 48 | 2543 | -0.039463 | | 1 5 2 5 | 5 8 1 1 | 19 48 | 2557 | -0.055958 | | 6 5 5 5 | 3 8 1 1 | 33 48 | 2571 | 0.097003 | | 5 5 6 5 | 10 7 1 1 | 47 47 | 2531 | -0.039507 | | 5 5 6 5 | 3 8 1 1 | 40 48 | 2578 | 0.077619 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9889 Printed all single excitations greater than 0.196141 Printed all double excitations greater than 0.039101 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 22842 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= 1.294491 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5132367670 13.9658828571 2 1.1391511382 30.9978792935 3 1.1782692133 32.0623362656 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -197.119427078679877 @@ 2 2 -196.493512707511343 @@ 2 3 -196.454394632375795 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.9659 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7516 % Double Excitation Contribution (+/-): 0.3405 % / 0.9078 % ||T1||/||T2|| : 8.8940 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 | 38 | | 0.988141 | +-----------------------------------------------------------------------------+ | 6 5 5 5 | 3 8 1 1 | 33 48 | (-) 2571 | -0.047231 | | 5 5 6 5 | 3 8 1 1 | 40 48 | (+) 2578 | 0.034933 | | 5 5 6 5 | 3 8 1 1 | 40 48 | (-) 2578 | -0.041509 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9908 Printed all single excitations greater than 0.198748 Printed all double excitations greater than 0.022346 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 30.9979 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.1360 % Double Excitation Contribution (+/-): 70.4826 % / 29.3814 % ||T1||/||T2|| : 0.0369 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 15 | | 0.029049 | | 2 1 | 1 2 | 8 | | 0.020891 | +-----------------------------------------------------------------------------+ | 2 1 5 5 | 1 8 1 1 | 32 50 | (-) 8348 | 0.387893 | | 1 1 6 5 | 1 8 1 1 | 39 50 | (+) 8355 | 0.826211 | | 1 1 6 5 | 1 8 1 1 | 39 50 | (-) 8355 | 0.213975 | | 3 3 6 5 | 3 4 1 1 | 26 35 | (-) 10680 | -0.273969 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9773 Printed all single excitations greater than 0.007376 Printed all double excitations greater than 0.199864 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 32.0623 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 10.7083 % Double Excitation Contribution (+/-): 26.2065 % / 63.0851 % ||T1||/||T2|| : 0.3463 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 15 | | -0.262995 | | 5 6 | 2 1 | 39 | | -0.176767 | +-----------------------------------------------------------------------------+ | 2 1 5 5 | 1 8 1 1 | 32 50 | (-) 8348 | -0.575627 | | 1 1 6 5 | 1 8 1 1 | 39 50 | (+) 8355 | 0.502411 | | 1 1 6 5 | 1 8 1 1 | 39 50 | (-) 8355 | -0.267775 | | 3 3 6 5 | 3 4 1 1 | 26 35 | (-) 10680 | 0.433677 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9716 Printed all single excitations greater than 0.065447 Printed all double excitations greater than 0.188989 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= 1.178269 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.512875 13.956047 2 1.145656 31.174879 3 1.184562 32.233581 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= 1.184562 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.512897 13.956649 2 1.145316 31.165636 3 1.184234 32.224638 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= 1.184234 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.512896 13.956603 2 1.145334 31.166119 3 1.184249 32.225059 Converged root to diff. -0.000015 for root 3 in 4 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 3 -196.448414682492000 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.9566 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7653 % Double Excitation Contribution (+/-): 0.3366 % / 0.8982 % ||T1||/||T2|| : 8.9436 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 | 38 | | 0.988215 | +-----------------------------------------------------------------------------+ | 6 5 5 5 | 3 8 1 1 | 33 48 | (-) 2571 | -0.046849 | | 5 5 6 5 | 3 8 1 1 | 40 48 | (+) 2578 | 0.034556 | | 5 5 6 5 | 3 8 1 1 | 40 48 | (-) 2578 | -0.041130 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9908 Printed all single excitations greater than 0.198761 Printed all double excitations greater than 0.022224 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 31.1661 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.1567 % Double Excitation Contribution (+/-): 69.4608 % / 30.3826 % ||T1||/||T2|| : 0.0396 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 15 | | 0.031995 | | 2 1 | 1 2 | 8 | | 0.021613 | +-----------------------------------------------------------------------------+ | 2 1 5 5 | 1 8 1 1 | 32 50 | (-) 8348 | 0.395021 | | 1 1 6 5 | 1 8 1 1 | 39 50 | (+) 8355 | 0.820044 | | 1 1 6 5 | 1 8 1 1 | 39 50 | (-) 8355 | 0.216713 | | 3 3 6 5 | 3 4 1 1 | 26 35 | (-) 10680 | -0.278861 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9771 Printed all single excitations greater than 0.007917 Printed all double excitations greater than 0.199843 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 32.2251 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 12.2265 % Double Excitation Contribution (+/-): 26.6980 % / 61.0755 % ||T1||/||T2|| : 0.3732 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 15 | | -0.272046 | | 5 6 | 2 1 | 39 | | -0.199412 | +-----------------------------------------------------------------------------+ | 2 1 5 5 | 1 8 1 1 | 32 50 | (-) 8348 | -0.567804 | | 1 1 6 5 | 1 8 1 1 | 39 50 | (+) 8355 | 0.506991 | | 1 1 6 5 | 1 8 1 1 | 39 50 | (-) 8355 | -0.263326 | | 3 3 6 5 | 3 4 1 1 | 26 35 | (-) 10680 | 0.425217 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9713 Printed all single excitations greater than 0.069933 Printed all double excitations greater than 0.187375 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= 1.145334 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.512783 13.953527 2 1.147411 31.222649 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= 1.147411 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.512793 13.953813 2 1.147302 31.219669 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= 1.147302 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.512793 13.953798 2 1.147308 31.219826 Converged root to diff. -0.000006 for root 2 in 4 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -196.485356306931806 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.9538 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7698 % Double Excitation Contribution (+/-): 0.3353 % / 0.8950 % ||T1||/||T2|| : 8.9603 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 | 38 | | 0.988239 | +-----------------------------------------------------------------------------+ | 6 5 5 5 | 3 8 1 1 | 33 48 | (-) 2571 | -0.046724 | | 5 5 6 5 | 3 8 1 1 | 40 48 | (+) 2578 | 0.034433 | | 5 5 6 5 | 3 8 1 1 | 40 48 | (-) 2578 | -0.041007 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9908 Printed all single excitations greater than 0.198766 Printed all double excitations greater than 0.022183 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 31.2198 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.1638 % Double Excitation Contribution (+/-): 69.1141 % / 30.7221 % ||T1||/||T2|| : 0.0405 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 15 | | 0.032985 | | 2 1 | 1 2 | 8 | | 0.021788 | +-----------------------------------------------------------------------------+ | 2 1 5 5 | 1 8 1 1 | 32 50 | (-) 8348 | 0.397478 | | 1 1 6 5 | 1 8 1 1 | 39 50 | (+) 8355 | 0.817950 | | 1 1 6 5 | 1 8 1 1 | 39 50 | (-) 8355 | 0.217603 | | 3 3 6 5 | 3 4 1 1 | 26 35 | (-) 10680 | -0.280481 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9770 Printed all single excitations greater than 0.008095 Printed all double excitations greater than 0.199836 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.512793 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.511374 13.915181 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.511374 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.511369 13.915051 Converged root to diff. 0.000005 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 1 -197.121295120032869 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.9151 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8277 % Double Excitation Contribution (+/-): 0.3186 % / 0.8537 % ||T1||/||T2|| : 9.1816 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 | 38 | | 0.988553 | +-----------------------------------------------------------------------------+ | 6 5 5 5 | 3 8 1 1 | 33 48 | (-) 2571 | -0.045086 | | 5 5 6 5 | 3 8 1 1 | 40 48 | (+) 2578 | 0.032845 | | 5 5 6 5 | 3 8 1 1 | 40 48 | (-) 2578 | -0.039395 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9909 Printed all single excitations greater than 0.198824 Printed all double excitations greater than 0.021655 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 11448 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= 1.303481 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5320887233 14.4788706830 2 1.1704000107 31.8482043713 3 1.2723881701 34.6234433598 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -197.100575122383503 @@ 3 2 -196.462263834935072 @@ 3 3 -196.360275675600292 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.4789 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.9471 % Double Excitation Contribution : 4.0529 % ||T1||/||T2|| : 4.8656 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 | 41 | | 0.976682 | +-----------------------------------------------------------------------------+ | 3 5 1 5 | 7 12 1 1 | 7 52 | 2761 | -0.057538 | | 1 5 3 5 | 4 12 1 1 | 21 52 | 2775 | 0.081923 | | 1 5 3 5 | 11 12 1 1 | 28 52 | 2782 | 0.101292 | | 7 5 5 5 | 5 11 1 1 | 35 51 | 2735 | -0.040786 | | 5 5 7 5 | 14 11 1 1 | 54 51 | 2754 | -0.040558 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9887 Printed all single excitations greater than 0.195905 Printed all double excitations greater than 0.040264 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 31.8482 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.3849 % Double Excitation Contribution : 99.6151 % ||T1||/||T2|| : 0.0622 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 18 | | 0.056919 | | 1 3 | 2 1 | 19 | | 0.013102 | | 5 7 | 2 1 | 42 | | -0.016823 | +-----------------------------------------------------------------------------+ | 5 1 3 5 | 6 12 1 1 | 23 54 | 8555 | -0.530742 | | 5 1 3 5 | 13 12 1 1 | 30 54 | 8562 | 0.203712 | | 2 1 7 6 | 1 7 1 1 | 31 45 | 11055 | 0.792468 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9772 Printed all single excitations greater than 0.012408 Printed all double excitations greater than 0.199615 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 34.6234 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 66.4401 % Double Excitation Contribution : 33.5599 % ||T1||/||T2|| : 1.4070 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 18 | | 0.195835 | | 5 7 | 2 1 | 42 | | 0.776129 | +-----------------------------------------------------------------------------+ | 5 1 3 5 | 6 12 1 1 | 23 54 | 8555 | -0.268383 | | 5 1 3 5 | 13 12 1 1 | 30 54 | 8562 | -0.419081 | | 2 1 7 6 | 1 7 1 1 | 31 45 | 11055 | -0.195308 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9626 Printed all single excitations greater than 0.163022 Printed all double excitations greater than 0.115862 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= 1.272388 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.531995 14.476308 2 1.172370 31.901800 3 1.272895 34.637243 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= 1.272895 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.531996 14.476358 2 1.172339 31.900956 3 1.272888 34.637037 Converged root to diff. 0.000008 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 3 -196.359776135832476 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.4764 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.9591 % Double Excitation Contribution : 4.0409 % ||T1||/||T2|| : 4.8731 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 | 41 | | 0.976745 | +-----------------------------------------------------------------------------+ | 3 5 1 5 | 7 12 1 1 | 7 52 | 2761 | -0.057457 | | 1 5 3 5 | 4 12 1 1 | 21 52 | 2775 | 0.081698 | | 1 5 3 5 | 11 12 1 1 | 28 52 | 2782 | 0.101072 | | 7 5 5 5 | 5 11 1 1 | 35 51 | 2735 | -0.040718 | | 5 5 7 5 | 14 11 1 1 | 54 51 | 2754 | -0.040501 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9887 Printed all single excitations greater than 0.195917 Printed all double excitations greater than 0.040204 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 31.9010 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.3897 % Double Excitation Contribution : 99.6103 % ||T1||/||T2|| : 0.0626 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 18 | | 0.057121 | | 1 3 | 2 1 | 19 | | 0.013222 | | 5 7 | 2 1 | 42 | | -0.017335 | +-----------------------------------------------------------------------------+ | 5 1 3 5 | 6 12 1 1 | 23 54 | 8555 | -0.529732 | | 5 1 3 5 | 13 12 1 1 | 30 54 | 8562 | 0.204825 | | 2 1 7 6 | 1 7 1 1 | 31 45 | 11055 | 0.792732 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9771 Printed all single excitations greater than 0.012486 Printed all double excitations greater than 0.199610 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 34.6370 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 67.9884 % Double Excitation Contribution : 32.0116 % ||T1||/||T2|| : 1.4574 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 18 | | 0.195061 | | 5 7 | 2 1 | 42 | | 0.786042 | +-----------------------------------------------------------------------------+ | 5 1 3 5 | 6 12 1 1 | 23 54 | 8555 | -0.262056 | | 5 1 3 5 | 13 12 1 1 | 30 54 | 8562 | -0.409075 | | 2 1 7 6 | 1 7 1 1 | 31 45 | 11055 | -0.189743 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9633 Printed all single excitations greater than 0.164910 Printed all double excitations greater than 0.113158 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= 1.172339 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.531711 14.468589 2 1.178440 32.066994 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= 1.178440 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.531727 14.469021 2 1.178082 32.057232 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= 1.178082 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.531726 14.468988 2 1.178102 32.057790 Converged root to diff. -0.000020 for root 2 in 4 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -196.454561714249252 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.4690 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.9942 % Double Excitation Contribution : 4.0058 % ||T1||/||T2|| : 4.8953 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 | 41 | | 0.976926 | +-----------------------------------------------------------------------------+ | 3 5 1 5 | 7 12 1 1 | 7 52 | 2761 | -0.057227 | | 1 5 3 5 | 4 12 1 1 | 21 52 | 2775 | 0.081036 | | 1 5 3 5 | 11 12 1 1 | 28 52 | 2782 | 0.100418 | | 7 5 5 5 | 5 11 1 1 | 35 51 | 2735 | -0.040535 | | 5 5 7 5 | 14 11 1 1 | 54 51 | 2754 | -0.040344 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9887 Printed all single excitations greater than 0.195953 Printed all double excitations greater than 0.040029 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 32.0578 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.4034 % Double Excitation Contribution : 99.5966 % ||T1||/||T2|| : 0.0636 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 18 | | 0.057578 | | 1 3 | 2 1 | 19 | | 0.013517 | | 5 7 | 2 1 | 42 | | -0.018965 | +-----------------------------------------------------------------------------+ | 5 1 3 5 | 6 12 1 1 | 23 54 | 8555 | -0.526649 | | 5 1 3 5 | 13 12 1 1 | 30 54 | 8562 | 0.208156 | | 2 1 7 6 | 1 7 1 1 | 31 45 | 11055 | 0.793514 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9768 Printed all single excitations greater than 0.012703 Printed all double excitations greater than 0.199596 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.531726 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.530363 14.431916 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.530363 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.530360 14.431835 Converged root to diff. 0.000003 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 1 -197.102303658705068 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.4318 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.1779 % Double Excitation Contribution : 3.8221 % ||T1||/||T2|| : 5.0163 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 | 41 | | 0.977879 | +-----------------------------------------------------------------------------+ | 3 5 1 5 | 7 12 1 1 | 7 52 | 2761 | -0.055958 | | 1 5 3 5 | 4 12 1 1 | 21 52 | 2775 | 0.077619 | | 1 5 3 5 | 11 12 1 1 | 28 52 | 2782 | 0.097003 | | 7 5 5 5 | 5 11 1 1 | 35 51 | 2735 | -0.039507 | | 5 5 7 5 | 14 11 1 1 | 54 51 | 2754 | -0.039463 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9889 Printed all single excitations greater than 0.196141 Printed all double excitations greater than 0.039101 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 22842 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= 1.294491 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5132367670 13.9658828571 2 1.1391511382 30.9978792935 3 1.1782692133 32.0623362656 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -197.119427078679877 @@ 3 2 -196.493512707511343 @@ 3 3 -196.454394632375795 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.9659 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7516 % Double Excitation Contribution (+/-): 0.3405 % / 0.9078 % ||T1||/||T2|| : 8.8940 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 | 41 | | 0.988141 | +-----------------------------------------------------------------------------+ | 1 5 3 5 | 4 12 1 1 | 21 52 | (-) 2775 | -0.041509 | | 1 5 3 5 | 11 12 1 1 | 28 52 | (-) 2782 | -0.047231 | | 7 5 6 6 | 7 8 1 1 | 30 45 | (+) 5330 | -0.034933 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9908 Printed all single excitations greater than 0.198748 Printed all double excitations greater than 0.022346 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 30.9979 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.1360 % Double Excitation Contribution (+/-): 70.4826 % / 29.3814 % ||T1||/||T2|| : 0.0369 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 18 | | 0.029049 | | 3 1 | 1 2 | 8 | | 0.020891 | +-----------------------------------------------------------------------------+ | 5 1 3 5 | 6 12 1 1 | 23 54 | (-) 8555 | 0.213975 | | 5 1 3 5 | 13 12 1 1 | 30 54 | (-) 8562 | 0.387893 | | 2 1 7 6 | 1 7 1 1 | 31 45 | (+) 11055 | -0.826211 | | 2 1 7 6 | 1 7 1 1 | 31 45 | (-) 11055 | -0.273969 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9773 Printed all single excitations greater than 0.007376 Printed all double excitations greater than 0.199864 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 32.0623 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 10.7083 % Double Excitation Contribution (+/-): 26.2065 % / 63.0851 % ||T1||/||T2|| : 0.3463 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 18 | | -0.262995 | | 5 7 | 2 1 | 42 | | -0.176767 | +-----------------------------------------------------------------------------+ | 5 1 3 5 | 6 12 1 1 | 23 54 | (-) 8555 | -0.267775 | | 5 1 3 5 | 13 12 1 1 | 30 54 | (-) 8562 | -0.575627 | | 2 1 7 6 | 1 7 1 1 | 31 45 | (+) 11055 | -0.502411 | | 2 1 7 6 | 1 7 1 1 | 31 45 | (-) 11055 | 0.433677 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9716 Printed all single excitations greater than 0.065447 Printed all double excitations greater than 0.188989 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= 1.178269 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.512875 13.956047 2 1.145656 31.174879 3 1.184562 32.233581 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= 1.184562 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.512897 13.956649 2 1.145316 31.165636 3 1.184234 32.224638 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= 1.184234 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.512896 13.956603 2 1.145334 31.166119 3 1.184249 32.225059 Converged root to diff. -0.000015 for root 3 in 4 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 3 -196.448414682492000 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.9566 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7653 % Double Excitation Contribution (+/-): 0.3366 % / 0.8982 % ||T1||/||T2|| : 8.9436 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 | 41 | | 0.988215 | +-----------------------------------------------------------------------------+ | 1 5 3 5 | 4 12 1 1 | 21 52 | (-) 2775 | -0.041130 | | 1 5 3 5 | 11 12 1 1 | 28 52 | (-) 2782 | -0.046849 | | 7 5 6 6 | 7 8 1 1 | 30 45 | (+) 5330 | -0.034556 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9908 Printed all single excitations greater than 0.198761 Printed all double excitations greater than 0.022224 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 31.1661 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.1567 % Double Excitation Contribution (+/-): 69.4608 % / 30.3826 % ||T1||/||T2|| : 0.0396 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 18 | | 0.031995 | | 3 1 | 1 2 | 8 | | 0.021613 | +-----------------------------------------------------------------------------+ | 5 1 3 5 | 6 12 1 1 | 23 54 | (-) 8555 | 0.216713 | | 5 1 3 5 | 13 12 1 1 | 30 54 | (-) 8562 | 0.395021 | | 2 1 7 6 | 1 7 1 1 | 31 45 | (+) 11055 | -0.820044 | | 2 1 7 6 | 1 7 1 1 | 31 45 | (-) 11055 | -0.278861 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9771 Printed all single excitations greater than 0.007917 Printed all double excitations greater than 0.199843 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 32.2251 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 12.2265 % Double Excitation Contribution (+/-): 26.6980 % / 61.0755 % ||T1||/||T2|| : 0.3732 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 18 | | -0.272046 | | 5 7 | 2 1 | 42 | | -0.199412 | +-----------------------------------------------------------------------------+ | 5 1 3 5 | 6 12 1 1 | 23 54 | (-) 8555 | -0.263326 | | 5 1 3 5 | 13 12 1 1 | 30 54 | (-) 8562 | -0.567804 | | 2 1 7 6 | 1 7 1 1 | 31 45 | (+) 11055 | -0.506991 | | 2 1 7 6 | 1 7 1 1 | 31 45 | (-) 11055 | 0.425217 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9713 Printed all single excitations greater than 0.069933 Printed all double excitations greater than 0.187375 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= 1.145334 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.512783 13.953527 2 1.147411 31.222649 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= 1.147411 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.512793 13.953813 2 1.147302 31.219669 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= 1.147302 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.512793 13.953798 2 1.147308 31.219826 Converged root to diff. -0.000006 for root 2 in 4 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -196.485356306931806 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.9538 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7698 % Double Excitation Contribution (+/-): 0.3353 % / 0.8950 % ||T1||/||T2|| : 8.9603 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 | 41 | | 0.988239 | +-----------------------------------------------------------------------------+ | 1 5 3 5 | 4 12 1 1 | 21 52 | (-) 2775 | -0.041007 | | 1 5 3 5 | 11 12 1 1 | 28 52 | (-) 2782 | -0.046724 | | 7 5 6 6 | 7 8 1 1 | 30 45 | (+) 5330 | -0.034433 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9908 Printed all single excitations greater than 0.198766 Printed all double excitations greater than 0.022183 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 31.2198 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.1638 % Double Excitation Contribution (+/-): 69.1141 % / 30.7221 % ||T1||/||T2|| : 0.0405 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 18 | | 0.032985 | | 3 1 | 1 2 | 8 | | 0.021788 | +-----------------------------------------------------------------------------+ | 5 1 3 5 | 6 12 1 1 | 23 54 | (-) 8555 | 0.217603 | | 5 1 3 5 | 13 12 1 1 | 30 54 | (-) 8562 | 0.397478 | | 2 1 7 6 | 1 7 1 1 | 31 45 | (+) 11055 | -0.817950 | | 2 1 7 6 | 1 7 1 1 | 31 45 | (-) 11055 | -0.280481 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9770 Printed all single excitations greater than 0.008095 Printed all double excitations greater than 0.199836 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.512793 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.511374 13.915181 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.511374 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.511369 13.915051 Converged root to diff. 0.000005 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 1 -197.121295120032840 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.9151 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8277 % Double Excitation Contribution (+/-): 0.3186 % / 0.8537 % ||T1||/||T2|| : 9.1816 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 | 41 | | 0.988553 | +-----------------------------------------------------------------------------+ | 1 5 3 5 | 4 12 1 1 | 21 52 | (-) 2775 | -0.039395 | | 1 5 3 5 | 11 12 1 1 | 28 52 | (-) 2782 | -0.045086 | | 7 5 6 6 | 7 8 1 1 | 30 45 | (+) 5330 | -0.032845 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9909 Printed all single excitations greater than 0.198824 Printed all double excitations greater than 0.021655 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 10938 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= 1.365414 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.8849438379 24.0805467783 2 0.8893024716 24.1991512342 3 1.1509848472 31.3198908968 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -196.747720007728987 @@ 4 2 -196.743361374043729 @@ 4 3 -196.481678998472233 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 24.0805 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.0925 % Double Excitation Contribution : 2.9075 % ||T1||/||T2|| : 5.7788 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 | 31 | | -0.694544 | | 7 6 | 1 1 | 24 | | 0.694544 | +-----------------------------------------------------------------------------+ | 7 5 6 5 | 5 4 1 1 | 28 44 | 4535 | 0.049861 | | 6 5 7 5 | 5 4 1 1 | 35 44 | 4542 | 0.049861 | | 8 6 5 6 | 3 3 1 1 | 23 57 | 5011 | -0.049861 | | 7 6 6 6 | 7 3 1 1 | 30 57 | 5018 | -0.049861 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9873 Printed all single excitations greater than 0.197071 Printed all double excitations greater than 0.034103 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 24.1992 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.7474 % Double Excitation Contribution : 3.2526 % ||T1||/||T2|| : 5.4539 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 | 31 | | 0.693848 | | 7 6 | 1 1 | 24 | | 0.693848 | +-----------------------------------------------------------------------------+ | 7 5 6 5 | 5 4 1 1 | 28 44 | 4535 | 0.059293 | | 6 5 7 5 | 5 4 1 1 | 35 44 | 4542 | 0.051228 | | 8 6 5 6 | 3 3 1 1 | 23 57 | 5011 | 0.051228 | | 7 6 6 6 | 7 3 1 1 | 30 57 | 5018 | 0.059293 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9875 Printed all single excitations greater than 0.196721 Printed all double excitations greater than 0.036070 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 31.3199 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.1913 % Double Excitation Contribution : 99.8087 % ||T1||/||T2|| : 0.0438 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 14 | | -0.029861 | | 3 2 | 1 1 | 7 | | -0.029861 | +-----------------------------------------------------------------------------+ | 4 1 6 6 | 1 4 1 1 | 39 42 | 7685 | -0.832472 | | 4 1 5 5 | 2 3 1 1 | 22 45 | 9998 | 0.363964 | | 6 2 3 6 | 4 3 1 1 | 17 58 | 10474 | 0.363964 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9797 Printed all single excitations greater than 0.008748 Printed all double excitations greater than 0.199809 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= 1.150985 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.884704 24.074007 2 0.889101 24.193671 3 1.162693 31.638474 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= 1.162693 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.884718 24.074407 2 0.889110 24.193918 3 1.162093 31.622162 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= 1.162093 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.884717 24.074387 2 0.889109 24.193900 3 1.162124 31.623001 Converged root to diff. -0.000031 for root 3 in 4 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -196.470539921012261 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 24.0744 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.1222 % Double Excitation Contribution : 2.8778 % ||T1||/||T2|| : 5.8094 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 | 31 | | -0.694648 | | 7 6 | 1 1 | 24 | | 0.694648 | +-----------------------------------------------------------------------------+ | 7 5 6 5 | 5 4 1 1 | 28 44 | 4535 | 0.049439 | | 6 5 7 5 | 5 4 1 1 | 35 44 | 4542 | 0.049439 | | 8 6 5 6 | 3 3 1 1 | 23 57 | 5011 | -0.049439 | | 7 6 6 6 | 7 3 1 1 | 30 57 | 5018 | -0.049439 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9873 Printed all single excitations greater than 0.197101 Printed all double excitations greater than 0.033928 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 24.1939 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.7805 % Double Excitation Contribution : 3.2195 % ||T1||/||T2|| : 5.4828 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 | 31 | | 0.693967 | | 7 6 | 1 1 | 24 | | 0.693967 | +-----------------------------------------------------------------------------+ | 7 5 6 5 | 5 4 1 1 | 28 44 | 4535 | 0.058875 | | 6 5 7 5 | 5 4 1 1 | 35 44 | 4542 | 0.050853 | | 8 6 5 6 | 3 3 1 1 | 23 57 | 5011 | 0.050853 | | 7 6 6 6 | 7 3 1 1 | 30 57 | 5018 | 0.058875 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9876 Printed all single excitations greater than 0.196754 Printed all double excitations greater than 0.035886 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 31.6230 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.2060 % Double Excitation Contribution : 99.7940 % ||T1||/||T2|| : 0.0454 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 14 | | -0.031128 | | 3 2 | 1 1 | 7 | | -0.031128 | +-----------------------------------------------------------------------------+ | 4 1 6 6 | 1 4 1 1 | 39 42 | 7685 | -0.831127 | | 4 1 5 5 | 2 3 1 1 | 22 45 | 9998 | 0.365187 | | 6 2 3 6 | 4 3 1 1 | 17 58 | 10474 | 0.365187 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9795 Printed all single excitations greater than 0.009077 Printed all double excitations greater than 0.199794 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.889109 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.884459 24.067347 2 0.888897 24.188112 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.888897 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.884459 24.067341 2 0.888897 24.188106 Converged root to diff. 0.000000 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -196.743767262171502 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 24.0673 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.1538 % Double Excitation Contribution : 2.8462 % ||T1||/||T2|| : 5.8425 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 | 31 | | -0.694760 | | 7 6 | 1 1 | 24 | | 0.694760 | +-----------------------------------------------------------------------------+ | 7 5 6 5 | 5 4 1 1 | 28 44 | 4535 | 0.048993 | | 6 5 7 5 | 5 4 1 1 | 35 44 | 4542 | 0.048993 | | 8 6 5 6 | 3 3 1 1 | 23 57 | 5011 | -0.048993 | | 7 6 6 6 | 7 3 1 1 | 30 57 | 5018 | -0.048993 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9874 Printed all single excitations greater than 0.197133 Printed all double excitations greater than 0.033741 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 24.1881 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8187 % Double Excitation Contribution : 3.1813 % ||T1||/||T2|| : 5.5167 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 | 31 | | 0.694103 | | 7 6 | 1 1 | 24 | | 0.694103 | +-----------------------------------------------------------------------------+ | 7 5 6 5 | 5 4 1 1 | 28 44 | 4535 | 0.058394 | | 6 5 7 5 | 5 4 1 1 | 35 44 | 4542 | 0.050415 | | 8 6 5 6 | 3 3 1 1 | 23 57 | 5011 | 0.050415 | | 7 6 6 6 | 7 3 1 1 | 30 57 | 5018 | 0.058394 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9877 Printed all single excitations greater than 0.196793 Printed all double excitations greater than 0.035672 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.884459 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.884454 24.067213 Converged root to diff. 0.000005 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -196.748210010642197 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 24.0672 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.1538 % Double Excitation Contribution : 2.8462 % ||T1||/||T2|| : 5.8425 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 | 31 | | -0.694760 | | 7 6 | 1 1 | 24 | | 0.694760 | +-----------------------------------------------------------------------------+ | 7 5 6 5 | 5 4 1 1 | 28 44 | 4535 | 0.048993 | | 6 5 7 5 | 5 4 1 1 | 35 44 | 4542 | 0.048993 | | 8 6 5 6 | 3 3 1 1 | 23 57 | 5011 | -0.048993 | | 7 6 6 6 | 7 3 1 1 | 30 57 | 5018 | -0.048993 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9874 Printed all single excitations greater than 0.197133 Printed all double excitations greater than 0.033741 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 21839 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= 1.428752 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.8622591906 23.4632661235 2 0.8853547957 24.0917295087 3 1.2155724238 33.0774082602 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -196.770404655084491 @@ 4 2 -196.747309049935353 @@ 4 3 -196.417091421821681 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 23.4633 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1752 % Double Excitation Contribution (+/-): 0.1905 % / 0.6343 % ||T1||/||T2|| : 10.9657 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 | 31 | | 0.700712 | | 7 6 | 1 1 | 24 | | 0.700712 | +-----------------------------------------------------------------------------+ | 7 5 6 5 | 5 4 1 1 | 28 44 | (-) 4535 | -0.024085 | | 6 5 7 5 | 5 4 1 1 | 35 44 | (-) 4542 | -0.018979 | | 8 6 5 6 | 3 3 1 1 | 23 57 | (-) 5011 | -0.018979 | | 7 6 6 6 | 7 3 1 1 | 30 57 | (-) 5018 | -0.024085 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9919 Printed all single excitations greater than 0.199174 Printed all double excitations greater than 0.018163 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 24.0917 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0495 % Double Excitation Contribution (+/-): 0.1979 % / 0.7527 % ||T1||/||T2|| : 10.2080 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 | 31 | | 0.701609 | | 7 6 | 1 1 | 24 | | -0.701609 | +-----------------------------------------------------------------------------+ | 7 5 6 5 | 5 4 1 1 | 28 44 | (-) 4535 | 0.028950 | | 7 6 6 6 | 7 3 1 1 | 30 57 | (-) 5018 | -0.028950 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9931 Printed all single excitations greater than 0.199047 Printed all double excitations greater than 0.019499 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 33.0774 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.3077 % Double Excitation Contribution (+/-): 0.0150 % / 99.6773 % ||T1||/||T2|| : 0.0556 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 14 | | 0.037246 | | 3 2 | 1 1 | 7 | | 0.037246 | | 6 7 | 1 1 | 31 | | -0.011463 | | 7 6 | 1 1 | 24 | | -0.011463 | +-----------------------------------------------------------------------------+ | 6 1 3 5 | 2 3 1 1 | 15 45 | (-) 9991 | 0.444584 | | 4 1 5 5 | 2 3 1 1 | 22 45 | (-) 9998 | -0.535952 | | 6 2 3 6 | 4 3 1 1 | 17 58 | (-) 10474 | -0.535953 | | 3 2 6 6 | 1 3 1 1 | 24 58 | (-) 10481 | 0.444584 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9863 Printed all single excitations greater than 0.011094 Printed all double excitations greater than 0.199692 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= 1.215572 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.861985 23.455805 2 0.885126 24.085502 3 1.227574 33.403980 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= 1.227574 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.862009 23.456465 2 0.885135 24.085749 3 1.226942 33.386779 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= 1.226942 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.862008 23.456430 2 0.885134 24.085715 3 1.226975 33.387689 Converged root to diff. -0.000033 for root 3 in 4 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -196.405688821256973 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 23.4564 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1838 % Double Excitation Contribution (+/-): 0.1889 % / 0.6273 % ||T1||/||T2|| : 11.0233 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 | 31 | | 0.700740 | | 7 6 | 1 1 | 24 | | 0.700740 | +-----------------------------------------------------------------------------+ | 7 5 6 5 | 5 4 1 1 | 28 44 | (-) 4535 | -0.023861 | | 6 5 7 5 | 5 4 1 1 | 35 44 | (-) 4542 | -0.018788 | | 8 6 5 6 | 3 3 1 1 | 23 57 | (-) 5011 | -0.018788 | | 7 6 6 6 | 7 3 1 1 | 30 57 | (-) 5018 | -0.023861 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9919 Printed all single excitations greater than 0.199182 Printed all double excitations greater than 0.018069 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 24.0857 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0597 % Double Excitation Contribution (+/-): 0.1962 % / 0.7440 % ||T1||/||T2|| : 10.2641 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 | 31 | | 0.701644 | | 7 6 | 1 1 | 24 | | -0.701644 | +-----------------------------------------------------------------------------+ | 7 5 6 5 | 5 4 1 1 | 28 44 | (-) 4535 | 0.028721 | | 7 6 6 6 | 7 3 1 1 | 30 57 | (-) 5018 | -0.028721 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9931 Printed all single excitations greater than 0.199058 Printed all double excitations greater than 0.019394 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 33.3877 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.3468 % Double Excitation Contribution (+/-): 0.0149 % / 99.6383 % ||T1||/||T2|| : 0.0590 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 14 | | 0.040182 | | 3 2 | 1 1 | 7 | | 0.040183 | +-----------------------------------------------------------------------------+ | 6 1 3 5 | 2 3 1 1 | 15 45 | (-) 9991 | 0.449426 | | 4 1 5 5 | 2 3 1 1 | 22 45 | (-) 9998 | -0.531364 | | 6 2 3 6 | 4 3 1 1 | 17 58 | (-) 10474 | -0.531370 | | 3 2 6 6 | 1 3 1 1 | 24 58 | (-) 10481 | 0.449426 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9858 Printed all single excitations greater than 0.011778 Printed all double excitations greater than 0.199653 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.885134 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.861640 23.446418 2 0.884832 24.077508 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.884832 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.861640 23.446405 2 0.884832 24.077495 Converged root to diff. 0.000000 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -196.747832168151149 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 23.4464 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1950 % Double Excitation Contribution (+/-): 0.1869 % / 0.6181 % ||T1||/||T2|| : 11.1008 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 | 31 | | 0.700777 | | 7 6 | 1 1 | 24 | | 0.700777 | +-----------------------------------------------------------------------------+ | 7 5 6 5 | 5 4 1 1 | 28 44 | (-) 4535 | -0.023554 | | 6 5 7 5 | 5 4 1 1 | 35 44 | (-) 4542 | -0.018521 | | 8 6 5 6 | 3 3 1 1 | 23 57 | (-) 5011 | -0.018521 | | 7 6 6 6 | 7 3 1 1 | 30 57 | (-) 5018 | -0.023554 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9920 Printed all single excitations greater than 0.199193 Printed all double excitations greater than 0.017944 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 24.0775 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0744 % Double Excitation Contribution (+/-): 0.1938 % / 0.7318 % ||T1||/||T2|| : 10.3459 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 | 31 | | 0.701694 | | 7 6 | 1 1 | 24 | | -0.701694 | +-----------------------------------------------------------------------------+ | 7 5 6 5 | 5 4 1 1 | 28 44 | (-) 4535 | 0.028393 | | 7 6 6 6 | 7 3 1 1 | 30 57 | (-) 5018 | -0.028393 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9932 Printed all single excitations greater than 0.199072 Printed all double excitations greater than 0.019242 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.861640 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.861618 23.445824 Converged root to diff. 0.000021 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -196.771045635487468 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 23.4458 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1957 % Double Excitation Contribution (+/-): 0.1868 % / 0.6176 % ||T1||/||T2|| : 11.1053 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 | 31 | | 0.700779 | | 7 6 | 1 1 | 24 | | 0.700779 | +-----------------------------------------------------------------------------+ | 7 5 6 5 | 5 4 1 1 | 28 44 | (-) 4535 | -0.023544 | | 6 5 7 5 | 5 4 1 1 | 35 44 | (-) 4542 | -0.018514 | | 8 6 5 6 | 3 3 1 1 | 23 57 | (-) 5011 | -0.018514 | | 7 6 6 6 | 7 3 1 1 | 30 57 | (-) 5018 | -0.023544 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9920 Printed all single excitations greater than 0.199194 Printed all double excitations greater than 0.017937 ******************************************************************************* -------------------------- Symmetry class Nr.: 5 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 11962 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= 1.232682 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5807780260 15.8037740061 2 0.6168192449 16.7845054601 3 1.2051017818 32.7924875969 Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -197.051885819668371 @@ 5 2 -197.015844600799653 @@ 5 3 -196.427562063858034 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.8038 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.7987 % Double Excitation Contribution : 3.2013 % ||T1||/||T2|| : 5.4989 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 | 56 | | 0.694889 | | 3 7 | 1 1 | 63 | | -0.694889 | +-----------------------------------------------------------------------------+ | 5 6 1 6 | 7 2 1 1 | 7 56 | 3802 | 0.040476 | | 7 6 3 6 | 6 1 1 1 | 41 55 | 3767 | -0.041554 | | 3 6 7 6 | 7 1 1 1 | 69 55 | 3795 | 0.066785 | | 7 7 3 7 | 6 1 1 1 | 41 62 | 4250 | 0.041554 | | 2 7 6 7 | 7 1 1 1 | 62 62 | 4271 | -0.040476 | | 3 7 7 7 | 7 1 1 1 | 69 62 | 4278 | -0.066785 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9907 Printed all single excitations greater than 0.196773 Printed all double excitations greater than 0.035784 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.7845 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.5211 % Double Excitation Contribution : 3.4789 % ||T1||/||T2|| : 5.2673 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 | 56 | | 0.693470 | | 3 7 | 1 1 | 63 | | 0.693470 | +-----------------------------------------------------------------------------+ | 5 6 1 6 | 7 2 1 1 | 7 56 | 3802 | 0.047081 | | 7 6 3 6 | 6 1 1 1 | 41 55 | 3767 | -0.041365 | | 3 6 7 6 | 7 1 1 1 | 69 55 | 3795 | 0.066305 | | 7 7 3 7 | 6 1 1 1 | 41 62 | 4250 | -0.041365 | | 2 7 6 7 | 7 1 1 1 | 62 62 | 4271 | 0.047081 | | 3 7 7 7 | 7 1 1 1 | 69 62 | 4278 | 0.066305 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9892 Printed all single excitations greater than 0.196490 Printed all double excitations greater than 0.037304 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 32.7925 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 13.4801 % Double Excitation Contribution : 86.5199 % ||T1||/||T2|| : 0.3947 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 5 | 1 1 | 43 | | 0.130544 | | 5 1 | 1 2 | 15 | | -0.338932 | +-----------------------------------------------------------------------------+ | 2 5 5 6 | 7 2 1 1 | 38 39 | 6782 | -0.618728 | | 4 5 6 7 | 3 2 1 1 | 41 42 | 9863 | -0.618728 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9474 Printed all single excitations greater than 0.073430 Printed all double excitations greater than 0.186032 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= 1.205102 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.580729 15.802433 2 0.616761 16.782913 3 1.206600 32.833269 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= 1.206600 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.580732 15.802521 2 0.616765 16.783018 3 1.206520 32.831079 Converged root to diff. 0.000080 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 5 3 -196.426143861967120 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.8025 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8037 % Double Excitation Contribution : 3.1963 % ||T1||/||T2|| : 5.5033 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 | 56 | | 0.694908 | | 3 7 | 1 1 | 63 | | -0.694908 | +-----------------------------------------------------------------------------+ | 5 6 1 6 | 7 2 1 1 | 7 56 | 3802 | 0.040413 | | 7 6 3 6 | 6 1 1 1 | 41 55 | 3767 | -0.041525 | | 3 6 7 6 | 7 1 1 1 | 69 55 | 3795 | 0.066714 | | 7 7 3 7 | 6 1 1 1 | 41 62 | 4250 | 0.041525 | | 2 7 6 7 | 7 1 1 1 | 62 62 | 4271 | -0.040413 | | 3 7 7 7 | 7 1 1 1 | 69 62 | 4278 | -0.066714 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9907 Printed all single excitations greater than 0.196778 Printed all double excitations greater than 0.035756 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.7830 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.5270 % Double Excitation Contribution : 3.4730 % ||T1||/||T2|| : 5.2720 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 | 56 | | 0.693492 | | 3 7 | 1 1 | 63 | | 0.693492 | +-----------------------------------------------------------------------------+ | 5 6 1 6 | 7 2 1 1 | 7 56 | 3802 | 0.047007 | | 7 6 3 6 | 6 1 1 1 | 41 55 | 3767 | -0.041331 | | 3 6 7 6 | 7 1 1 1 | 69 55 | 3795 | 0.066228 | | 7 7 3 7 | 6 1 1 1 | 41 62 | 4250 | -0.041331 | | 2 7 6 7 | 7 1 1 1 | 62 62 | 4271 | 0.047007 | | 3 7 7 7 | 7 1 1 1 | 69 62 | 4278 | 0.066228 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9892 Printed all single excitations greater than 0.196496 Printed all double excitations greater than 0.037272 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 32.8311 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 14.6263 % Double Excitation Contribution : 85.3737 % ||T1||/||T2|| : 0.4139 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 5 | 1 1 | 43 | | 0.131805 | | 5 1 | 1 2 | 15 | | -0.354524 | +-----------------------------------------------------------------------------+ | 2 5 5 6 | 7 2 1 1 | 38 39 | 6782 | -0.614479 | | 4 5 6 7 | 3 2 1 1 | 41 42 | 9863 | -0.614479 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9477 Printed all single excitations greater than 0.076489 Printed all double excitations greater than 0.184796 Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 26 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.616765 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.579848 15.778474 2 0.615733 16.754959 Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 26 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.615733 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.579847 15.778433 2 0.615732 16.754912 Converged root to diff. 0.000002 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 5 2 -197.016932138849569 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.7784 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8963 % Double Excitation Contribution : 3.1037 % ||T1||/||T2|| : 5.5875 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 | 56 | | 0.695240 | | 3 7 | 1 1 | 63 | | -0.695240 | +-----------------------------------------------------------------------------+ | 5 6 1 6 | 7 2 1 1 | 7 56 | 3802 | 0.039060 | | 7 6 3 6 | 6 1 1 1 | 41 55 | 3767 | -0.040994 | | 3 6 7 6 | 7 1 1 1 | 69 55 | 3795 | 0.065255 | | 7 7 3 7 | 6 1 1 1 | 41 62 | 4250 | 0.040994 | | 2 7 6 7 | 7 1 1 1 | 62 62 | 4271 | -0.039060 | | 3 7 7 7 | 7 1 1 1 | 69 62 | 4278 | -0.065255 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9908 Printed all single excitations greater than 0.196872 Printed all double excitations greater than 0.035235 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.7549 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.6370 % Double Excitation Contribution : 3.3630 % ||T1||/||T2|| : 5.3605 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 | 56 | | 0.693886 | | 3 7 | 1 1 | 63 | | 0.693886 | +-----------------------------------------------------------------------------+ | 5 6 1 6 | 7 2 1 1 | 7 56 | 3802 | 0.045500 | | 7 6 3 6 | 6 1 1 1 | 41 55 | 3767 | -0.040736 | | 3 6 7 6 | 7 1 1 1 | 69 55 | 3795 | 0.064651 | | 7 7 3 7 | 6 1 1 1 | 41 62 | 4250 | -0.040736 | | 2 7 6 7 | 7 1 1 1 | 62 62 | 4271 | 0.045500 | | 3 7 7 7 | 7 1 1 1 | 69 62 | 4278 | 0.064651 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9893 Printed all single excitations greater than 0.196608 Printed all double excitations greater than 0.036677 Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.579847 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.579808 15.777384 Converged root to diff. 0.000039 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 5 1 -197.052855638921272 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.7774 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9008 % Double Excitation Contribution : 3.0992 % ||T1||/||T2|| : 5.5917 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 | 56 | | 0.695257 | | 3 7 | 1 1 | 63 | | -0.695257 | +-----------------------------------------------------------------------------+ | 5 6 1 6 | 7 2 1 1 | 7 56 | 3802 | 0.039001 | | 7 6 3 6 | 6 1 1 1 | 41 55 | 3767 | -0.040965 | | 3 6 7 6 | 7 1 1 1 | 69 55 | 3795 | 0.065190 | | 7 7 3 7 | 6 1 1 1 | 41 62 | 4250 | 0.040965 | | 2 7 6 7 | 7 1 1 1 | 62 62 | 4271 | -0.039001 | | 3 7 7 7 | 7 1 1 1 | 69 62 | 4278 | -0.065190 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9908 Printed all single excitations greater than 0.196876 Printed all double excitations greater than 0.035209 ******************************************************************************* -------------------------- Symmetry class Nr.: 5 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 23855 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= 1.189460 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5381919527 14.6449480041 2 0.5659082591 15.3991470671 3 1.1886193032 32.3439765374 Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -197.094471892948349 @@ 5 2 -197.066755586524891 @@ 5 3 -196.444044542514547 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.6449 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1718 % Double Excitation Contribution (+/-): 0.2489 % / 0.5793 % ||T1||/||T2|| : 10.9427 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 | 56 | | 0.699915 | | 3 7 | 1 1 | 63 | | 0.699915 | +-----------------------------------------------------------------------------+ | 5 6 1 6 | 7 2 1 1 | 7 56 | (+) 3802 | 0.019323 | | 5 6 1 6 | 7 2 1 1 | 7 56 | (-) 3802 | -0.020116 | | 3 6 7 6 | 7 1 1 1 | 69 55 | (-) 3795 | -0.025875 | | 2 7 6 7 | 7 1 1 1 | 62 62 | (-) 4271 | -0.020116 | | 3 7 7 7 | 7 1 1 1 | 69 62 | (-) 4278 | -0.025875 | | 2 7 7 6 | 1 1 1 1 | 31 24 | (+) 11406 | -0.019323 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9913 Printed all single excitations greater than 0.199170 Printed all double excitations greater than 0.018201 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.3991 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0776 % Double Excitation Contribution (+/-): 0.2193 % / 0.7032 % ||T1||/||T2|| : 10.3639 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 | 56 | | -0.702488 | | 3 7 | 1 1 | 63 | | 0.702488 | +-----------------------------------------------------------------------------+ | 5 6 1 6 | 7 2 1 1 | 7 56 | (-) 3802 | 0.024702 | | 3 6 7 6 | 7 1 1 1 | 69 55 | (-) 3795 | 0.026253 | | 2 7 6 7 | 7 1 1 1 | 62 62 | (-) 4271 | -0.024702 | | 3 7 7 7 | 7 1 1 1 | 69 62 | (-) 4278 | -0.026253 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9948 Printed all single excitations greater than 0.199075 Printed all double excitations greater than 0.019209 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 32.3440 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.6643 % Double Excitation Contribution (+/-): 0.4265 % / 7.9092 % ||T1||/||T2|| : 3.3161 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 5 | 2 1 | 44 | | 0.225289 | | 5 1 | 1 2 | 15 | | 0.912146 | +-----------------------------------------------------------------------------+ | 2 5 5 6 | 7 2 1 1 | 38 39 | (-) 6782 | 0.183640 | | 4 5 6 7 | 3 2 1 1 | 41 42 | (-) 9863 | 0.183640 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9748 Printed all single excitations greater than 0.191483 Printed all double excitations greater than 0.057743 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= 1.188619 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.538189 14.644873 2 0.565906 15.399073 3 1.188620 32.343997 Converged root to diff. -0.000001 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 5 3 -196.444043779423737 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.6449 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1718 % Double Excitation Contribution (+/-): 0.2489 % / 0.5793 % ||T1||/||T2|| : 10.9427 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 | 56 | | 0.699915 | | 3 7 | 1 1 | 63 | | 0.699915 | +-----------------------------------------------------------------------------+ | 5 6 1 6 | 7 2 1 1 | 7 56 | (+) 3802 | 0.019323 | | 5 6 1 6 | 7 2 1 1 | 7 56 | (-) 3802 | -0.020116 | | 3 6 7 6 | 7 1 1 1 | 69 55 | (-) 3795 | -0.025875 | | 2 7 6 7 | 7 1 1 1 | 62 62 | (-) 4271 | -0.020116 | | 3 7 7 7 | 7 1 1 1 | 69 62 | (-) 4278 | -0.025875 | | 2 7 7 6 | 1 1 1 1 | 31 24 | (+) 11406 | -0.019323 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9913 Printed all single excitations greater than 0.199170 Printed all double excitations greater than 0.018201 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.3991 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0776 % Double Excitation Contribution (+/-): 0.2193 % / 0.7032 % ||T1||/||T2|| : 10.3639 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 | 56 | | -0.702488 | | 3 7 | 1 1 | 63 | | 0.702488 | +-----------------------------------------------------------------------------+ | 5 6 1 6 | 7 2 1 1 | 7 56 | (-) 3802 | 0.024702 | | 3 6 7 6 | 7 1 1 1 | 69 55 | (-) 3795 | 0.026253 | | 2 7 6 7 | 7 1 1 1 | 62 62 | (-) 4271 | -0.024702 | | 3 7 7 7 | 7 1 1 1 | 69 62 | (-) 4278 | -0.026253 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9948 Printed all single excitations greater than 0.199075 Printed all double excitations greater than 0.019209 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 32.3440 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.6643 % Double Excitation Contribution (+/-): 0.4265 % / 7.9092 % ||T1||/||T2|| : 3.3161 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 5 | 2 1 | 44 | | 0.225289 | | 5 1 | 1 2 | 15 | | 0.912146 | +-----------------------------------------------------------------------------+ | 2 5 5 6 | 7 2 1 1 | 38 39 | (-) 6782 | 0.183640 | | 4 5 6 7 | 3 2 1 1 | 41 42 | (-) 9863 | 0.183640 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9748 Printed all single excitations greater than 0.191483 Printed all double excitations greater than 0.057743 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= 0.565906 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.537097 14.615153 2 0.564896 15.371595 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= 0.564896 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.537095 14.615092 2 0.564894 15.371534 Converged root to diff. 0.000002 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 5 2 -197.067770330076769 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.6151 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1983 % Double Excitation Contribution (+/-): 0.2405 % / 0.5611 % ||T1||/||T2|| : 11.1239 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 | 56 | | 0.700006 | | 3 7 | 1 1 | 63 | | 0.700006 | +-----------------------------------------------------------------------------+ | 5 6 1 6 | 7 2 1 1 | 7 56 | (+) 3802 | 0.018674 | | 5 6 1 6 | 7 2 1 1 | 7 56 | (-) 3802 | -0.019464 | | 3 6 7 6 | 7 1 1 1 | 69 55 | (-) 3795 | -0.025189 | | 2 7 6 7 | 7 1 1 1 | 62 62 | (-) 4271 | -0.019464 | | 3 7 7 7 | 7 1 1 1 | 69 62 | (-) 4278 | -0.025189 | | 2 7 7 6 | 1 1 1 1 | 31 24 | (+) 11406 | -0.018674 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9913 Printed all single excitations greater than 0.199197 Printed all double excitations greater than 0.017907 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.3715 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1069 % Double Excitation Contribution (+/-): 0.2123 % / 0.6808 % ||T1||/||T2|| : 10.5343 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 | 56 | | -0.702592 | | 3 7 | 1 1 | 63 | | 0.702592 | +-----------------------------------------------------------------------------+ | 5 6 1 6 | 7 2 1 1 | 7 56 | (-) 3802 | 0.023986 | | 3 6 7 6 | 7 1 1 1 | 69 55 | (-) 3795 | 0.025537 | | 2 7 6 7 | 7 1 1 1 | 62 62 | (-) 4271 | -0.023986 | | 3 7 7 7 | 7 1 1 1 | 69 62 | (-) 4278 | -0.025537 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9948 Printed all single excitations greater than 0.199105 Printed all double excitations greater than 0.018901 Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.537095 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.537060 14.614159 Converged root to diff. 0.000034 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 5 1 -197.095603372907647 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.6142 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1993 % Double Excitation Contribution (+/-): 0.2402 % / 0.5605 % ||T1||/||T2|| : 11.1305 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 | 56 | | 0.700010 | | 3 7 | 1 1 | 63 | | 0.700010 | +-----------------------------------------------------------------------------+ | 5 6 1 6 | 7 2 1 1 | 7 56 | (+) 3802 | 0.018655 | | 5 6 1 6 | 7 2 1 1 | 7 56 | (-) 3802 | -0.019443 | | 3 6 7 6 | 7 1 1 1 | 69 55 | (-) 3795 | -0.025165 | | 2 7 6 7 | 7 1 1 1 | 62 62 | (-) 4271 | -0.019443 | | 3 7 7 7 | 7 1 1 1 | 69 62 | (-) 4278 | -0.025165 | | 2 7 7 6 | 1 1 1 1 | 31 24 | (+) 11406 | -0.018655 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9913 Printed all single excitations greater than 0.199198 Printed all double excitations greater than 0.017897 ******************************************************************************* -------------------------- Symmetry class Nr.: 6 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 11448 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= 1.392345 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5576464906 15.1743329096 2 0.6828293217 18.5807310225 3 1.1675966716 31.7719216321 Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -197.075017355046327 @@ 6 2 -196.949834523967695 @@ 6 3 -196.465067174106650 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.1743 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.7266 % Double Excitation Contribution : 3.2734 % ||T1||/||T2|| : 5.4359 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 | 39 | | 0.967684 | +-----------------------------------------------------------------------------+ | 6 5 1 5 | 6 9 1 1 | 6 49 | 6324 | 0.038751 | | 5 5 2 5 | 5 9 1 1 | 19 49 | 6337 | -0.038137 | | 1 5 6 5 | 9 9 1 1 | 47 49 | 6365 | 0.082162 | | 4 5 7 5 | 3 9 1 1 | 54 49 | 6372 | 0.061310 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9746 Printed all single excitations greater than 0.196699 Printed all double excitations greater than 0.036185 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.5807 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.0370 % Double Excitation Contribution : 3.9630 % ||T1||/||T2|| : 4.9227 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 | 40 | | 0.963576 | +-----------------------------------------------------------------------------+ | 6 5 1 5 | 7 11 1 1 | 7 51 | 6433 | 0.095437 | | 6 5 1 5 | 7 11 2 1 | 14 51 | 6440 | 0.074013 | | 1 5 6 5 | 9 10 1 1 | 47 50 | 6419 | -0.040473 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9720 Printed all single excitations greater than 0.195997 Printed all double excitations greater than 0.039815 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 31.7719 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.2340 % Double Excitation Contribution : 99.7660 % ||T1||/||T2|| : 0.0484 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 5 | 1 1 | 32 | | 0.032439 | | 5 2 | 1 1 | 15 | | 0.034113 | +-----------------------------------------------------------------------------+ | 7 5 3 6 | 6 7 1 1 | 41 44 | 3008 | -0.588002 | | 3 7 6 5 | 2 5 1 1 | 25 35 | 10679 | -0.761489 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9632 Printed all single excitations greater than 0.009676 Printed all double excitations greater than 0.199766 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= 1.167597 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.557190 15.161921 2 0.682381 18.568527 3 1.184051 32.219664 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= 1.184051 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.557219 15.162708 2 0.682409 18.569290 3 1.182944 32.189552 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= 1.182944 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.557217 15.162642 2 0.682406 18.569219 3 1.183015 32.191489 Converged root to diff. -0.000071 for root 3 in 4 iterations Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 6 3 -196.449648363432431 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.1626 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.7685 % Double Excitation Contribution : 3.2315 % ||T1||/||T2|| : 5.4722 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 | 39 | | 0.967839 | +-----------------------------------------------------------------------------+ | 6 5 1 5 | 6 9 1 1 | 6 49 | 6324 | 0.038452 | | 5 5 2 5 | 5 9 1 1 | 19 49 | 6337 | -0.037905 | | 1 5 6 5 | 9 9 1 1 | 47 49 | 6365 | 0.081225 | | 4 5 7 5 | 3 9 1 1 | 54 49 | 6372 | 0.060416 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9746 Printed all single excitations greater than 0.196742 Printed all double excitations greater than 0.035953 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.5692 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.1069 % Double Excitation Contribution : 3.8931 % ||T1||/||T2|| : 4.9685 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 | 40 | | 0.963864 | +-----------------------------------------------------------------------------+ | 6 5 1 5 | 7 11 1 1 | 7 51 | 6433 | 0.094349 | | 6 5 1 5 | 7 11 2 1 | 14 51 | 6440 | 0.072934 | | 1 5 6 5 | 9 10 1 1 | 47 50 | 6419 | -0.040147 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9720 Printed all single excitations greater than 0.196068 Printed all double excitations greater than 0.039462 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 32.1915 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.3177 % Double Excitation Contribution : 99.6823 % ||T1||/||T2|| : 0.0565 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 5 | 1 1 | 32 | | 0.036009 | | 5 2 | 1 1 | 15 | | 0.041317 | +-----------------------------------------------------------------------------+ | 7 5 3 6 | 6 7 1 1 | 41 44 | 3008 | -0.603352 | | 3 7 6 5 | 2 5 1 1 | 25 35 | 10679 | -0.748364 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9629 Printed all single excitations greater than 0.011273 Printed all double excitations greater than 0.199682 Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 32 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.682406 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.556459 15.142024 2 0.681649 18.548621 Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 32 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.681649 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.556458 15.141992 2 0.681648 18.548586 Converged root to diff. 0.000001 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 6 2 -196.951015848535633 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.1420 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8483 % Double Excitation Contribution : 3.1517 % ||T1||/||T2|| : 5.5434 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 | 39 | | 0.968136 | +-----------------------------------------------------------------------------+ | 6 5 1 5 | 6 9 1 1 | 6 49 | 6324 | 0.037862 | | 5 5 2 5 | 5 9 1 1 | 19 49 | 6337 | -0.037437 | | 1 5 6 5 | 9 9 1 1 | 47 49 | 6365 | 0.079466 | | 4 5 7 5 | 3 9 1 1 | 54 49 | 6372 | 0.058767 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9746 Printed all single excitations greater than 0.196823 Printed all double excitations greater than 0.035506 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.5486 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.2357 % Double Excitation Contribution : 3.7643 % ||T1||/||T2|| : 5.0562 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 | 40 | | 0.964394 | +-----------------------------------------------------------------------------+ | 6 5 1 5 | 7 11 1 1 | 7 51 | 6433 | 0.092302 | | 6 5 1 5 | 7 11 2 1 | 14 51 | 6440 | 0.070929 | | 1 5 6 5 | 9 10 1 1 | 47 50 | 6419 | -0.039512 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9722 Printed all single excitations greater than 0.196200 Printed all double excitations greater than 0.038804 Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.556458 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.556310 15.137962 Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.556310 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.556310 15.137956 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 -197.076354179735489 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.1380 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8649 % Double Excitation Contribution : 3.1351 % ||T1||/||T2|| : 5.5585 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 | 39 | | 0.968212 | +-----------------------------------------------------------------------------+ | 6 5 1 5 | 6 9 1 1 | 6 49 | 6324 | 0.037737 | | 5 5 2 5 | 5 9 1 1 | 19 49 | 6337 | -0.037338 | | 1 5 6 5 | 9 9 1 1 | 47 49 | 6365 | 0.079105 | | 4 5 7 5 | 3 9 1 1 | 54 49 | 6372 | 0.058432 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9746 Printed all single excitations greater than 0.196840 Printed all double excitations greater than 0.035413 ******************************************************************************* -------------------------- Symmetry class Nr.: 6 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 22842 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= 1.385545 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5373588928 14.6222792917 2 0.6738417070 18.3361655863 3 1.1476843915 31.2300809281 Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -197.095304952825103 @@ 6 2 -196.958822138648515 @@ 6 3 -196.484979454193336 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.6223 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0277 % Double Excitation Contribution (+/-): 0.2576 % / 0.7146 % ||T1||/||T2|| : 10.0921 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 | 39 | | 0.987405 | +-----------------------------------------------------------------------------+ | 5 5 2 5 | 5 9 1 1 | 19 49 | (-) 6337 | 0.019971 | | 1 5 6 5 | 9 9 1 1 | 47 49 | (-) 6365 | -0.037389 | | 4 5 7 5 | 3 9 1 1 | 54 49 | (+) 6372 | 0.024405 | | 4 5 7 5 | 3 9 1 1 | 54 49 | (-) 6372 | -0.031620 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9891 Printed all single excitations greater than 0.199025 Printed all double excitations greater than 0.019721 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.3362 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8327 % Double Excitation Contribution (+/-): 0.2922 % / 0.8750 % ||T1||/||T2|| : 9.2016 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 | 40 | | 0.986756 | +-----------------------------------------------------------------------------+ | 6 5 1 5 | 7 11 1 1 | 7 51 | (-) 6433 | -0.043067 | | 6 5 1 5 | 7 11 2 1 | 14 51 | (+) 6440 | 0.030102 | | 6 5 1 5 | 7 11 2 1 | 14 51 | (-) 6440 | -0.038189 | | 1 5 6 5 | 9 10 1 1 | 47 50 | (-) 6419 | 0.021891 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9891 Printed all single excitations greater than 0.198829 Printed all double excitations greater than 0.021608 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 31.2301 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.2541 % Double Excitation Contribution (+/-): 6.0613 % / 93.6847 % ||T1||/||T2|| : 0.0505 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 | 40 | | 0.032800 | | 1 6 | 3 1 | 41 | | 0.010083 | | 2 5 | 1 1 | 32 | | -0.030135 | | 4 7 | 1 1 | 52 | | 0.010083 | | 5 2 | 1 1 | 15 | | 0.015717 | +-----------------------------------------------------------------------------+ | 5 5 1 6 | 5 13 1 1 | 5 50 | (-) 3386 | 0.400792 | | 7 5 3 6 | 6 7 1 1 | 41 44 | (-) 3008 | -0.310985 | | 3 7 6 5 | 2 5 1 1 | 25 35 | (+) 10679 | -0.240084 | | 3 7 6 5 | 2 5 1 1 | 25 35 | (-) 10679 | -0.790239 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9705 Printed all single excitations greater than 0.010081 Printed all double excitations greater than 0.199746 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= 1.147684 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.536855 14.608564 2 0.673309 18.321661 3 1.164501 31.687679 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= 1.164501 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.536886 14.609412 2 0.673342 18.322569 3 1.163404 31.657845 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= 1.163404 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.536883 14.609318 2 0.673338 18.322455 3 1.163476 31.659798 Converged root to diff. -0.000072 for root 3 in 4 iterations Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 6 3 -196.469187634328051 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.6093 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0415 % Double Excitation Contribution (+/-): 0.2540 % / 0.7045 % ||T1||/||T2|| : 10.1649 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 | 39 | | 0.987453 | +-----------------------------------------------------------------------------+ | 5 5 2 5 | 5 9 1 1 | 19 49 | (-) 6337 | 0.019818 | | 1 5 6 5 | 9 9 1 1 | 47 49 | (-) 6365 | -0.036916 | | 4 5 7 5 | 3 9 1 1 | 54 49 | (+) 6372 | 0.023966 | | 4 5 7 5 | 3 9 1 1 | 54 49 | (-) 6372 | -0.031163 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9891 Printed all single excitations greater than 0.199039 Printed all double excitations greater than 0.019581 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.3225 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8559 % Double Excitation Contribution (+/-): 0.2860 % / 0.8581 % ||T1||/||T2|| : 9.2953 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 | 40 | | 0.986841 | +-----------------------------------------------------------------------------+ | 6 5 1 5 | 7 11 1 1 | 7 51 | (-) 6433 | -0.042495 | | 6 5 1 5 | 7 11 2 1 | 14 51 | (+) 6440 | 0.029561 | | 6 5 1 5 | 7 11 2 1 | 14 51 | (-) 6440 | -0.037630 | | 1 5 6 5 | 9 10 1 1 | 47 50 | (-) 6419 | 0.021686 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9892 Printed all single excitations greater than 0.198853 Printed all double excitations greater than 0.021393 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 31.6598 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.2785 % Double Excitation Contribution (+/-): 6.9205 % / 92.8011 % ||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 | | +=============================================================================+ | 1 6 | 2 1 | 40 | | 0.029736 | | 2 5 | 1 1 | 32 | | -0.034336 | | 5 2 | 1 1 | 15 | | 0.020608 | +-----------------------------------------------------------------------------+ | 5 5 1 6 | 5 13 1 1 | 5 50 | (-) 3386 | 0.379462 | | 7 5 3 6 | 6 7 1 1 | 41 44 | (-) 3008 | -0.328150 | | 3 7 6 5 | 2 5 1 1 | 25 35 | (+) 10679 | -0.256566 | | 3 7 6 5 | 2 5 1 1 | 25 35 | (-) 10679 | -0.787319 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9695 Printed all single excitations greater than 0.010554 Printed all double excitations greater than 0.199721 Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 35 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.673338 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.536103 14.588093 2 0.672503 18.299747 Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 35 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.672503 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.536101 14.588040 2 0.672501 18.299683 Converged root to diff. 0.000002 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 6 2 -196.960162851593907 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.5880 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0654 % Double Excitation Contribution (+/-): 0.2477 % / 0.6869 % ||T1||/||T2|| : 10.2958 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 | 39 | | 0.987538 | +-----------------------------------------------------------------------------+ | 5 5 2 5 | 5 9 1 1 | 19 49 | (-) 6337 | 0.019537 | | 1 5 6 5 | 9 9 1 1 | 47 49 | (-) 6365 | -0.036103 | | 4 5 7 5 | 3 9 1 1 | 54 49 | (+) 6372 | 0.023235 | | 4 5 7 5 | 3 9 1 1 | 54 49 | (-) 6372 | -0.030376 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9891 Printed all single excitations greater than 0.199063 Printed all double excitations greater than 0.019334 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.2997 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8949 % Double Excitation Contribution (+/-): 0.2757 % / 0.8294 % ||T1||/||T2|| : 9.4600 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 | 40 | | 0.986985 | +-----------------------------------------------------------------------------+ | 6 5 1 5 | 7 11 1 1 | 7 51 | (-) 6433 | -0.041505 | | 6 5 1 5 | 7 11 2 1 | 14 51 | (+) 6440 | 0.028635 | | 6 5 1 5 | 7 11 2 1 | 14 51 | (-) 6440 | -0.036667 | | 1 5 6 5 | 9 10 1 1 | 47 50 | (-) 6419 | 0.021321 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9892 Printed all single excitations greater than 0.198892 Printed all double excitations greater than 0.021024 Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.536101 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.535931 14.583414 Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.535931 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.535930 14.583404 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 -197.096733578233540 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.5834 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0710 % Double Excitation Contribution (+/-): 0.2462 % / 0.6828 % ||T1||/||T2|| : 10.3267 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 | 39 | | 0.987563 | +-----------------------------------------------------------------------------+ | 5 5 2 5 | 5 9 1 1 | 19 49 | (-) 6337 | 0.019470 | | 1 5 6 5 | 9 9 1 1 | 47 49 | (-) 6365 | -0.035917 | | 4 5 7 5 | 3 9 1 1 | 54 49 | (+) 6372 | 0.023071 | | 4 5 7 5 | 3 9 1 1 | 54 49 | (-) 6372 | -0.030198 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9891 Printed all single excitations greater than 0.199069 Printed all double excitations greater than 0.019277 ******************************************************************************* -------------------------- Symmetry class Nr.: 7 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 11448 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= 1.392345 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5576464906 15.1743329096 2 0.6828293217 18.5807310225 3 1.1675966716 31.7719216321 Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -197.075017355046327 @@ 7 2 -196.949834523967695 @@ 7 3 -196.465067174106650 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.1743 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.7266 % Double Excitation Contribution : 3.2734 % ||T1||/||T2|| : 5.4359 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 | 42 | | 0.967684 | +-----------------------------------------------------------------------------+ | 7 5 1 5 | 7 13 2 1 | 14 53 | 8546 | -0.038137 | | 3 5 5 5 | 4 13 1 1 | 35 53 | 8567 | 0.061310 | | 1 5 7 5 | 7 12 1 1 | 48 52 | 8526 | 0.038751 | | 1 5 7 5 | 1 13 1 1 | 42 53 | 8574 | 0.082162 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9746 Printed all single excitations greater than 0.196699 Printed all double excitations greater than 0.036185 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.5807 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.0370 % Double Excitation Contribution : 3.9630 % ||T1||/||T2|| : 4.9227 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 | 43 | | 0.963576 | +-----------------------------------------------------------------------------+ | 3 5 5 5 | 4 14 1 1 | 35 54 | 8621 | -0.040473 | | 1 5 7 5 | 8 14 1 1 | 49 54 | 8635 | 0.074013 | | 7 6 1 6 | 2 1 1 1 | 2 55 | 8642 | 0.095437 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9720 Printed all single excitations greater than 0.195997 Printed all double excitations greater than 0.039815 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 31.7719 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.2340 % Double Excitation Contribution : 99.7660 % ||T1||/||T2|| : 0.0484 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 5 | 1 1 | 32 | | 0.032439 | | 5 3 | 1 1 | 18 | | 0.034113 | +-----------------------------------------------------------------------------+ | 5 5 1 7 | 8 10 1 1 | 8 50 | 3389 | -0.588002 | | 3 5 6 6 | 7 8 1 1 | 30 45 | 11054 | -0.761489 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9632 Printed all single excitations greater than 0.009676 Printed all double excitations greater than 0.199766 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= 1.167597 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.557190 15.161921 2 0.682381 18.568527 3 1.184051 32.219664 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= 1.184051 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.557219 15.162708 2 0.682409 18.569290 3 1.182944 32.189552 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= 1.182944 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.557217 15.162642 2 0.682406 18.569219 3 1.183015 32.191489 Converged root to diff. -0.000071 for root 3 in 4 iterations Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 7 3 -196.449648363432402 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.1626 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.7685 % Double Excitation Contribution : 3.2315 % ||T1||/||T2|| : 5.4722 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 | 42 | | 0.967839 | +-----------------------------------------------------------------------------+ | 7 5 1 5 | 7 13 2 1 | 14 53 | 8546 | -0.037905 | | 3 5 5 5 | 4 13 1 1 | 35 53 | 8567 | 0.060416 | | 1 5 7 5 | 7 12 1 1 | 48 52 | 8526 | 0.038452 | | 1 5 7 5 | 1 13 1 1 | 42 53 | 8574 | 0.081225 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9746 Printed all single excitations greater than 0.196742 Printed all double excitations greater than 0.035953 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.5692 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.1069 % Double Excitation Contribution : 3.8931 % ||T1||/||T2|| : 4.9685 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 | 43 | | 0.963864 | +-----------------------------------------------------------------------------+ | 3 5 5 5 | 4 14 1 1 | 35 54 | 8621 | -0.040147 | | 1 5 7 5 | 8 14 1 1 | 49 54 | 8635 | 0.072934 | | 7 6 1 6 | 2 1 1 1 | 2 55 | 8642 | 0.094349 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9720 Printed all single excitations greater than 0.196068 Printed all double excitations greater than 0.039462 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 32.1915 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.3177 % Double Excitation Contribution : 99.6823 % ||T1||/||T2|| : 0.0565 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 5 | 1 1 | 32 | | 0.036009 | | 5 3 | 1 1 | 18 | | 0.041317 | +-----------------------------------------------------------------------------+ | 5 5 1 7 | 8 10 1 1 | 8 50 | 3389 | -0.603352 | | 3 5 6 6 | 7 8 1 1 | 30 45 | 11054 | -0.748364 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9629 Printed all single excitations greater than 0.011273 Printed all double excitations greater than 0.199682 Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 38 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.682406 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.556459 15.142024 2 0.681649 18.548621 Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 38 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.681649 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.556458 15.141992 2 0.681648 18.548586 Converged root to diff. 0.000001 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 7 2 -196.951015848535633 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.1420 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8483 % Double Excitation Contribution : 3.1517 % ||T1||/||T2|| : 5.5434 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 | 42 | | 0.968136 | +-----------------------------------------------------------------------------+ | 7 5 1 5 | 7 13 2 1 | 14 53 | 8546 | -0.037437 | | 3 5 5 5 | 4 13 1 1 | 35 53 | 8567 | 0.058767 | | 1 5 7 5 | 7 12 1 1 | 48 52 | 8526 | 0.037862 | | 1 5 7 5 | 1 13 1 1 | 42 53 | 8574 | 0.079466 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9746 Printed all single excitations greater than 0.196823 Printed all double excitations greater than 0.035506 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.5486 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.2357 % Double Excitation Contribution : 3.7643 % ||T1||/||T2|| : 5.0562 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 | 43 | | 0.964394 | +-----------------------------------------------------------------------------+ | 3 5 5 5 | 4 14 1 1 | 35 54 | 8621 | -0.039512 | | 1 5 7 5 | 8 14 1 1 | 49 54 | 8635 | 0.070929 | | 7 6 1 6 | 2 1 1 1 | 2 55 | 8642 | 0.092302 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9722 Printed all single excitations greater than 0.196200 Printed all double excitations greater than 0.038804 Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.556458 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.556310 15.137962 Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.556310 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.556310 15.137956 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 -197.076354179735461 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.1380 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8649 % Double Excitation Contribution : 3.1351 % ||T1||/||T2|| : 5.5585 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 | 42 | | 0.968212 | +-----------------------------------------------------------------------------+ | 7 5 1 5 | 7 13 2 1 | 14 53 | 8546 | -0.037338 | | 3 5 5 5 | 4 13 1 1 | 35 53 | 8567 | 0.058432 | | 1 5 7 5 | 7 12 1 1 | 48 52 | 8526 | 0.037737 | | 1 5 7 5 | 1 13 1 1 | 42 53 | 8574 | 0.079105 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9746 Printed all single excitations greater than 0.196840 Printed all double excitations greater than 0.035413 ******************************************************************************* -------------------------- Symmetry class Nr.: 7 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 22842 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= 1.385545 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5373588928 14.6222792917 2 0.6738417070 18.3361655863 3 1.1476843915 31.2300809281 Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -197.095304952825103 @@ 7 2 -196.958822138648515 @@ 7 3 -196.484979454193365 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.6223 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0277 % Double Excitation Contribution (+/-): 0.2576 % / 0.7146 % ||T1||/||T2|| : 10.0921 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 | 42 | | 0.987405 | +-----------------------------------------------------------------------------+ | 2 7 5 6 | 2 4 1 1 | 33 27 | (+) 5163 | -0.024405 | | 7 5 1 5 | 7 13 2 1 | 14 53 | (-) 8546 | 0.019971 | | 3 5 5 5 | 4 13 1 1 | 35 53 | (-) 8567 | -0.031620 | | 1 5 7 5 | 1 13 1 1 | 42 53 | (-) 8574 | -0.037389 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9891 Printed all single excitations greater than 0.199025 Printed all double excitations greater than 0.019721 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.3362 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8327 % Double Excitation Contribution (+/-): 0.2922 % / 0.8750 % ||T1||/||T2|| : 9.2016 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 | 43 | | 0.986756 | +-----------------------------------------------------------------------------+ | 5 7 2 6 | 2 5 1 1 | 16 28 | (+) 5200 | -0.030102 | | 3 5 5 5 | 4 14 1 1 | 35 54 | (-) 8621 | 0.021891 | | 1 5 7 5 | 8 14 1 1 | 49 54 | (-) 8635 | -0.038189 | | 7 6 1 6 | 2 1 1 1 | 2 55 | (-) 8642 | -0.043067 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9891 Printed all single excitations greater than 0.198829 Printed all double excitations greater than 0.021608 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 31.2301 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.2541 % Double Excitation Contribution (+/-): 6.0613 % / 93.6847 % ||T1||/||T2|| : 0.0505 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 | 43 | | 0.032800 | | 1 7 | 3 1 | 44 | | -0.010083 | | 3 5 | 1 1 | 32 | | -0.030135 | | 4 6 | 1 1 | 39 | | 0.010083 | | 5 3 | 1 1 | 18 | | 0.015717 | +-----------------------------------------------------------------------------+ | 5 5 1 7 | 8 10 1 1 | 8 50 | (-) 3389 | -0.310985 | | 1 5 5 7 | 2 4 1 1 | 44 44 | (+) 3011 | 0.240084 | | 1 5 5 7 | 2 4 1 1 | 44 44 | (-) 3011 | 0.400792 | | 3 5 6 6 | 7 8 1 1 | 30 45 | (-) 11054 | -0.790239 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9705 Printed all single excitations greater than 0.010081 Printed all double excitations greater than 0.199746 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= 1.147684 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.536855 14.608564 2 0.673309 18.321661 3 1.164501 31.687679 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= 1.164501 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.536886 14.609412 2 0.673342 18.322569 3 1.163404 31.657845 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= 1.163404 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.536883 14.609318 2 0.673338 18.322455 3 1.163476 31.659798 Converged root to diff. -0.000072 for root 3 in 4 iterations Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 7 3 -196.469187634328051 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.6093 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0415 % Double Excitation Contribution (+/-): 0.2540 % / 0.7045 % ||T1||/||T2|| : 10.1649 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 | 42 | | 0.987453 | +-----------------------------------------------------------------------------+ | 2 7 5 6 | 2 4 1 1 | 33 27 | (+) 5163 | -0.023966 | | 7 5 1 5 | 7 13 2 1 | 14 53 | (-) 8546 | 0.019818 | | 3 5 5 5 | 4 13 1 1 | 35 53 | (-) 8567 | -0.031163 | | 1 5 7 5 | 1 13 1 1 | 42 53 | (-) 8574 | -0.036916 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9891 Printed all single excitations greater than 0.199039 Printed all double excitations greater than 0.019581 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.3225 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8559 % Double Excitation Contribution (+/-): 0.2860 % / 0.8581 % ||T1||/||T2|| : 9.2953 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 | 43 | | 0.986841 | +-----------------------------------------------------------------------------+ | 5 7 2 6 | 2 5 1 1 | 16 28 | (+) 5200 | -0.029561 | | 3 5 5 5 | 4 14 1 1 | 35 54 | (-) 8621 | 0.021686 | | 1 5 7 5 | 8 14 1 1 | 49 54 | (-) 8635 | -0.037630 | | 7 6 1 6 | 2 1 1 1 | 2 55 | (-) 8642 | -0.042495 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9892 Printed all single excitations greater than 0.198853 Printed all double excitations greater than 0.021393 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 31.6598 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.2785 % Double Excitation Contribution (+/-): 6.9205 % / 92.8011 % ||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 | | +=============================================================================+ | 1 7 | 2 1 | 43 | | 0.029736 | | 3 5 | 1 1 | 32 | | -0.034336 | | 5 3 | 1 1 | 18 | | 0.020608 | +-----------------------------------------------------------------------------+ | 5 5 1 7 | 8 10 1 1 | 8 50 | (-) 3389 | -0.328150 | | 1 5 5 7 | 2 4 1 1 | 44 44 | (+) 3011 | 0.256566 | | 1 5 5 7 | 2 4 1 1 | 44 44 | (-) 3011 | 0.379462 | | 3 5 6 6 | 7 8 1 1 | 30 45 | (-) 11054 | -0.787319 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9695 Printed all single excitations greater than 0.010554 Printed all double excitations greater than 0.199721 Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 41 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.673338 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.536103 14.588093 2 0.672503 18.299747 Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 41 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.672503 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.536101 14.588040 2 0.672501 18.299683 Converged root to diff. 0.000002 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 7 2 -196.960162851593907 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.5880 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0654 % Double Excitation Contribution (+/-): 0.2477 % / 0.6869 % ||T1||/||T2|| : 10.2958 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 | 42 | | 0.987538 | +-----------------------------------------------------------------------------+ | 2 7 5 6 | 2 4 1 1 | 33 27 | (+) 5163 | -0.023235 | | 7 5 1 5 | 7 13 2 1 | 14 53 | (-) 8546 | 0.019537 | | 3 5 5 5 | 4 13 1 1 | 35 53 | (-) 8567 | -0.030376 | | 1 5 7 5 | 1 13 1 1 | 42 53 | (-) 8574 | -0.036103 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9891 Printed all single excitations greater than 0.199063 Printed all double excitations greater than 0.019334 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.2997 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8949 % Double Excitation Contribution (+/-): 0.2757 % / 0.8294 % ||T1||/||T2|| : 9.4600 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 | 43 | | 0.986985 | +-----------------------------------------------------------------------------+ | 5 7 2 6 | 2 5 1 1 | 16 28 | (+) 5200 | -0.028635 | | 3 5 5 5 | 4 14 1 1 | 35 54 | (-) 8621 | 0.021321 | | 1 5 7 5 | 8 14 1 1 | 49 54 | (-) 8635 | -0.036667 | | 7 6 1 6 | 2 1 1 1 | 2 55 | (-) 8642 | -0.041505 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9892 Printed all single excitations greater than 0.198892 Printed all double excitations greater than 0.021024 Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.536101 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.535931 14.583414 Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.535931 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.535930 14.583404 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 -197.096733578233511 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.5834 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0710 % Double Excitation Contribution (+/-): 0.2462 % / 0.6828 % ||T1||/||T2|| : 10.3267 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 | 42 | | 0.987563 | +-----------------------------------------------------------------------------+ | 2 7 5 6 | 2 4 1 1 | 33 27 | (+) 5163 | -0.023071 | | 7 5 1 5 | 7 13 2 1 | 14 53 | (-) 8546 | 0.019470 | | 3 5 5 5 | 4 13 1 1 | 35 53 | (-) 8567 | -0.030198 | | 1 5 7 5 | 1 13 1 1 | 42 53 | (-) 8574 | -0.035917 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9891 Printed all single excitations greater than 0.199069 Printed all double excitations greater than 0.019277 ******************************************************************************* -------------------------- Symmetry class Nr.: 8 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 10938 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= 1.415222 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5811592989 15.8141489708 2 0.5857651334 15.9394801024 3 1.1572969709 31.4916525213 Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -197.051504546719684 @@ 8 2 -197.046898712242864 @@ 8 3 -196.475366874724216 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.8141 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.7612 % Double Excitation Contribution : 3.2388 % ||T1||/||T2|| : 5.4659 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 31 | | 0.694754 | | 3 6 | 1 1 | 24 | | 0.694755 | +-----------------------------------------------------------------------------+ | 3 5 6 5 | 5 4 1 1 | 28 44 | 10004 | 0.058447 | | 2 5 7 5 | 5 4 1 1 | 35 44 | 10011 | 0.049958 | | 4 6 5 6 | 3 3 1 1 | 23 57 | 10480 | 0.049958 | | 3 6 6 6 | 7 3 1 1 | 30 57 | 10487 | 0.058447 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9885 Printed all single excitations greater than 0.196735 Printed all double excitations greater than 0.035993 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.9395 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8951 % Double Excitation Contribution : 3.1049 % ||T1||/||T2|| : 5.5864 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 | 31 | | -0.695135 | | 3 6 | 1 1 | 24 | | 0.695135 | +-----------------------------------------------------------------------------+ | 3 5 6 5 | 5 4 1 1 | 28 44 | 10004 | 0.058437 | | 2 5 7 5 | 5 4 1 1 | 35 44 | 10011 | 0.047324 | | 4 6 5 6 | 3 3 1 1 | 23 57 | 10480 | -0.047324 | | 3 6 6 6 | 7 3 1 1 | 30 57 | 10487 | -0.058437 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9888 Printed all single excitations greater than 0.196871 Printed all double excitations greater than 0.035241 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 31.4917 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0073 % Double Excitation Contribution : 99.9927 % ||T1||/||T2|| : 0.0086 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 2 1 | 32 | | 0.005017 | | 2 7 | 3 1 | 33 | | -0.003033 | | 3 6 | 2 1 | 25 | | 0.005017 | | 3 6 | 3 1 | 26 | | -0.003033 | +-----------------------------------------------------------------------------+ | 1 8 6 6 | 3 2 1 1 | 41 39 | 4646 | 0.668255 | | 3 5 5 6 | 7 5 1 1 | 38 42 | 7721 | 0.668079 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9450 Printed all single excitations greater than 0.002000 Printed all double excitations greater than 0.199993 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= 1.157297 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.580638 15.799953 2 0.585227 15.924842 3 1.176085 32.002909 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= 1.176085 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.580670 15.800834 2 0.585261 15.925750 3 1.174828 31.968707 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= 1.174828 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.580667 15.800762 2 0.585258 15.925675 3 1.174913 31.971010 Converged root to diff. -0.000085 for root 3 in 4 iterations Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 8 3 -196.457750805353754 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.8008 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8096 % Double Excitation Contribution : 3.1904 % ||T1||/||T2|| : 5.5085 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 | 31 | | 0.694928 | | 3 6 | 1 1 | 24 | | 0.694928 | +-----------------------------------------------------------------------------+ | 3 5 6 5 | 5 4 1 1 | 28 44 | 10004 | 0.057700 | | 2 5 7 5 | 5 4 1 1 | 35 44 | 10011 | 0.049219 | | 4 6 5 6 | 3 3 1 1 | 23 57 | 10480 | 0.049219 | | 3 6 6 6 | 7 3 1 1 | 30 57 | 10487 | 0.057700 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9886 Printed all single excitations greater than 0.196784 Printed all double excitations greater than 0.035724 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.9257 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9418 % Double Excitation Contribution : 3.0582 % ||T1||/||T2|| : 5.6302 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 | 31 | | -0.695303 | | 3 6 | 1 1 | 24 | | 0.695302 | +-----------------------------------------------------------------------------+ | 3 5 6 5 | 5 4 1 1 | 28 44 | 10004 | 0.057679 | | 2 5 7 5 | 5 4 1 1 | 35 44 | 10011 | 0.046594 | | 4 6 5 6 | 3 3 1 1 | 23 57 | 10480 | -0.046594 | | 3 6 6 6 | 7 3 1 1 | 30 57 | 10487 | -0.057679 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9889 Printed all single excitations greater than 0.196918 Printed all double excitations greater than 0.034975 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 31.9710 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0076 % Double Excitation Contribution : 99.9924 % ||T1||/||T2|| : 0.0087 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 2 1 | 32 | | 0.005110 | | 2 7 | 3 1 | 33 | | -0.003048 | | 3 6 | 2 1 | 25 | | 0.005111 | | 3 6 | 3 1 | 26 | | -0.003048 | +-----------------------------------------------------------------------------+ | 1 8 6 6 | 3 2 1 1 | 41 39 | 4646 | 0.667610 | | 3 5 5 6 | 7 5 1 1 | 38 42 | 7721 | 0.667395 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9440 Printed all single excitations greater than 0.002000 Printed all double excitations greater than 0.199992 Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 44 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.585258 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.579812 15.777476 2 0.584373 15.901604 Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 44 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.584373 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.579810 15.777442 2 0.584372 15.901568 Converged root to diff. 0.000001 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 8 2 -197.048291960021743 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.7774 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9004 % Double Excitation Contribution : 3.0996 % ||T1||/||T2|| : 5.5913 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 | 31 | | 0.695255 | | 3 6 | 1 1 | 24 | | 0.695255 | +-----------------------------------------------------------------------------+ | 3 5 6 5 | 5 4 1 1 | 28 44 | 10004 | 0.056324 | | 2 5 7 5 | 5 4 1 1 | 35 44 | 10011 | 0.047868 | | 4 6 5 6 | 3 3 1 1 | 23 57 | 10480 | 0.047868 | | 3 6 6 6 | 7 3 1 1 | 30 57 | 10487 | 0.056324 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9888 Printed all single excitations greater than 0.196876 Printed all double excitations greater than 0.035211 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.9016 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.0295 % Double Excitation Contribution : 2.9705 % ||T1||/||T2|| : 5.7153 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 | 31 | | -0.695618 | | 3 6 | 1 1 | 24 | | 0.695618 | +-----------------------------------------------------------------------------+ | 3 5 6 5 | 5 4 1 1 | 28 44 | 10004 | 0.056283 | | 2 5 7 5 | 5 4 1 1 | 35 44 | 10011 | 0.045265 | | 4 6 5 6 | 3 3 1 1 | 23 57 | 10480 | -0.045265 | | 3 6 6 6 | 7 3 1 1 | 30 57 | 10487 | -0.056283 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9890 Printed all single excitations greater than 0.197007 Printed all double excitations greater than 0.034470 Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.579810 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.579804 15.777266 Converged root to diff. 0.000006 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 8 1 -197.052859975255984 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.7773 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9004 % Double Excitation Contribution : 3.0996 % ||T1||/||T2|| : 5.5913 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 | 31 | | 0.695255 | | 3 6 | 1 1 | 24 | | 0.695255 | +-----------------------------------------------------------------------------+ | 3 5 6 5 | 5 4 1 1 | 28 44 | 10004 | 0.056324 | | 2 5 7 5 | 5 4 1 1 | 35 44 | 10011 | 0.047868 | | 4 6 5 6 | 3 3 1 1 | 23 57 | 10480 | 0.047868 | | 3 6 6 6 | 7 3 1 1 | 30 57 | 10487 | 0.056324 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9888 Printed all single excitations greater than 0.196876 Printed all double excitations greater than 0.035211 ******************************************************************************* -------------------------- Symmetry class Nr.: 8 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 21839 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= 1.401816 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5663874109 15.4121854500 2 0.5882540699 16.0072075100 3 1.1478522948 31.2346498088 Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -197.066276434753945 @@ 8 2 -197.044409775731594 @@ 8 3 -196.484811550911644 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.4122 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0644 % Double Excitation Contribution (+/-): 0.2224 % / 0.7132 % ||T1||/||T2|| : 10.2900 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 | 31 | | 0.702441 | | 3 6 | 1 1 | 24 | | 0.702441 | +-----------------------------------------------------------------------------+ | 3 5 6 5 | 5 4 1 1 | 28 44 | (-) 10004 | -0.027418 | | 2 5 7 5 | 5 4 1 1 | 35 44 | (-) 10011 | -0.024185 | | 4 6 5 6 | 3 3 1 1 | 23 57 | (-) 10480 | -0.024185 | | 3 6 6 6 | 7 3 1 1 | 30 57 | (-) 10487 | -0.027418 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9947 Printed all single excitations greater than 0.199062 Printed all double excitations greater than 0.019345 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.0072 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9917 % Double Excitation Contribution (+/-): 0.2406 % / 0.7677 % ||T1||/||T2|| : 9.9084 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 | 31 | | -0.702638 | | 3 6 | 1 1 | 24 | | 0.702638 | +-----------------------------------------------------------------------------+ | 3 5 6 5 | 5 4 1 1 | 28 44 | (-) 10004 | -0.027538 | | 2 5 7 5 | 5 4 1 1 | 35 44 | (-) 10011 | -0.025449 | | 4 6 5 6 | 3 3 1 1 | 23 57 | (-) 10480 | 0.025449 | | 3 6 6 6 | 7 3 1 1 | 30 57 | (-) 10487 | 0.027538 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9951 Printed all single excitations greater than 0.198989 Printed all double excitations greater than 0.020083 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 31.2346 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0031 % Double Excitation Contribution (+/-): 0.0570 % / 99.9399 % ||T1||/||T2|| : 0.0055 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 | 31 | | 0.002286 | | 2 7 | 2 1 | 32 | | 0.001757 | | 2 7 | 3 1 | 33 | | -0.001539 | | 3 6 | 1 1 | 24 | | 0.002286 | | 3 6 | 2 1 | 25 | | 0.001757 | | 3 6 | 3 1 | 26 | | -0.001539 | | 6 3 | 1 1 | 14 | | -0.002109 | | 7 2 | 1 1 | 7 | | -0.002109 | +-----------------------------------------------------------------------------+ | 1 8 6 6 | 3 2 1 1 | 41 39 | (-) 4646 | -0.694196 | | 3 5 5 6 | 7 5 1 1 | 38 42 | (-) 7721 | -0.694196 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9818 Printed all single excitations greater than 0.001106 Printed all double excitations greater than 0.199997 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= 1.147852 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.565824 15.396850 2 0.587716 15.992558 3 1.165863 31.724744 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= 1.165863 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.565859 15.397796 2 0.587749 15.993457 3 1.164688 31.692765 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= 1.164688 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.565855 15.397694 2 0.587745 15.993354 3 1.164765 31.694863 Converged root to diff. -0.000077 for root 3 in 4 iterations Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 8 3 -196.467899030217865 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.3977 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0790 % Double Excitation Contribution (+/-): 0.2189 % / 0.7021 % ||T1||/||T2|| : 10.3718 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 | 31 | | 0.702492 | | 3 6 | 1 1 | 24 | | 0.702492 | +-----------------------------------------------------------------------------+ | 3 5 6 5 | 5 4 1 1 | 28 44 | (-) 10004 | -0.027058 | | 2 5 7 5 | 5 4 1 1 | 35 44 | (-) 10011 | -0.023824 | | 4 6 5 6 | 3 3 1 1 | 23 57 | (-) 10480 | -0.023824 | | 3 6 6 6 | 7 3 1 1 | 30 57 | (-) 10487 | -0.027058 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9948 Printed all single excitations greater than 0.199077 Printed all double excitations greater than 0.019194 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.9934 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0076 % Double Excitation Contribution (+/-): 0.2367 % / 0.7557 % ||T1||/||T2|| : 9.9884 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 | 31 | | -0.702694 | | 3 6 | 1 1 | 24 | | 0.702694 | +-----------------------------------------------------------------------------+ | 3 5 6 5 | 5 4 1 1 | 28 44 | (-) 10004 | -0.027163 | | 2 5 7 5 | 5 4 1 1 | 35 44 | (-) 10011 | -0.025073 | | 4 6 5 6 | 3 3 1 1 | 23 57 | (-) 10480 | 0.025073 | | 3 6 6 6 | 7 3 1 1 | 30 57 | (-) 10487 | 0.027163 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9951 Printed all single excitations greater than 0.199005 Printed all double excitations greater than 0.019924 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 31.6949 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0033 % Double Excitation Contribution (+/-): 0.0596 % / 99.9371 % ||T1||/||T2|| : 0.0058 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 | 31 | | 0.002429 | | 2 7 | 2 1 | 32 | | 0.001820 | | 2 7 | 3 1 | 33 | | -0.001555 | | 3 6 | 1 1 | 24 | | 0.002429 | | 3 6 | 2 1 | 25 | | 0.001820 | | 3 6 | 3 1 | 26 | | -0.001555 | | 6 3 | 1 1 | 14 | | -0.002205 | | 7 2 | 1 1 | 7 | | -0.002205 | +-----------------------------------------------------------------------------+ | 1 8 6 6 | 3 2 1 1 | 41 39 | (-) 4646 | -0.693648 | | 3 5 5 6 | 7 5 1 1 | 38 42 | (-) 7721 | -0.693648 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9810 Printed all single excitations greater than 0.001155 Printed all double excitations greater than 0.199997 Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 47 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.587745 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.564924 15.372357 2 0.586858 15.969214 Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 47 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.586858 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.564922 15.372303 2 0.586856 15.969160 Converged root to diff. 0.000002 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 8 2 -197.045807984793043 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.3723 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1061 % Double Excitation Contribution (+/-): 0.2125 % / 0.6815 % ||T1||/||T2|| : 10.5292 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 | 31 | | 0.702589 | | 3 6 | 1 1 | 24 | | 0.702589 | +-----------------------------------------------------------------------------+ | 3 5 6 5 | 5 4 1 1 | 28 44 | (-) 10004 | -0.026395 | | 2 5 7 5 | 5 4 1 1 | 35 44 | (-) 10011 | -0.023169 | | 4 6 5 6 | 3 3 1 1 | 23 57 | (-) 10480 | -0.023169 | | 3 6 6 6 | 7 3 1 1 | 30 57 | (-) 10487 | -0.026395 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9949 Printed all single excitations greater than 0.199104 Printed all double excitations greater than 0.018910 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.9692 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0373 % Double Excitation Contribution (+/-): 0.2296 % / 0.7332 % ||T1||/||T2|| : 10.1425 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 | 31 | | -0.702800 | | 3 6 | 1 1 | 24 | | 0.702800 | +-----------------------------------------------------------------------------+ | 3 5 6 5 | 5 4 1 1 | 28 44 | (-) 10004 | -0.026481 | | 2 5 7 5 | 5 4 1 1 | 35 44 | (-) 10011 | -0.024385 | | 4 6 5 6 | 3 3 1 1 | 23 57 | (-) 10480 | 0.024385 | | 3 6 6 6 | 7 3 1 1 | 30 57 | (-) 10487 | 0.026481 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9952 Printed all single excitations greater than 0.199035 Printed all double excitations greater than 0.019624 Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.564922 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.564897 15.371617 Converged root to diff. 0.000025 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 8 1 -197.067767300819668 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.3716 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1069 % Double Excitation Contribution (+/-): 0.2123 % / 0.6808 % ||T1||/||T2|| : 10.5342 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 | 31 | | 0.702592 | | 3 6 | 1 1 | 24 | | 0.702592 | +-----------------------------------------------------------------------------+ | 3 5 6 5 | 5 4 1 1 | 28 44 | (-) 10004 | -0.026375 | | 2 5 7 5 | 5 4 1 1 | 35 44 | (-) 10011 | -0.023150 | | 4 6 5 6 | 3 3 1 1 | 23 57 | (-) 10480 | -0.023150 | | 3 6 6 6 | 7 3 1 1 | 30 57 | (-) 10487 | -0.026375 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9949 Printed all single excitations greater than 0.199105 Printed all double excitations greater than 0.018901 ******************************************************************************* ******************************************************************************* * * * * * SUMMARY OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* Total SCF energy: -197.1454192456 Total MP2 energy: -197.6184180312 Total CC2 energy: -197.6200865125 +=============================================================================+ | sym. | Exci. | CC2 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1Ag | 1 | 0.8889396 | 24.18928 | 195099.696 | 98.19 | | ^1Ag | 2 | 1.0092565 | 27.46327 | 221506.201 | 97.46 | | ^1Ag | 3 | 1.3193719 | 35.90194 | 289568.669 | 96.89 | +-----------------------------------------------------------------------------+ | ^3Ag | 1 | 0.8256206 | 22.46628 | 181202.785 | 99.45 | | ^3Ag | 2 | 0.8601867 | 23.40687 | 188789.159 | 99.34 | | ^3Ag | 3 | 1.2290696 | 33.44469 | 269749.598 | 99.10 | +-----------------------------------------------------------------------------+ | ^1B3u | 1 | 0.5212219 | 14.18317 | 114394.979 | 96.92 | | ^1B3u | 2 | 1.2830302 | 34.91303 | 281592.574 | 97.40 | | ^1B3u | 3 | 1.3041733 | 35.48836 | 286232.941 | 96.94 | +-----------------------------------------------------------------------------+ | ^3B3u | 1 | 0.5021451 | 13.66406 | 110208.116 | 98.97 | | ^3B3u | 2 | 1.2324469 | 33.53659 | 270490.834 | 99.25 | | ^3B3u | 3 | 1.2954472 | 35.25091 | 284317.796 | 99.01 | +-----------------------------------------------------------------------------+ | ^1B2u | 1 | 0.5212219 | 14.18317 | 114394.979 | 96.92 | | ^1B2u | 2 | 1.2830302 | 34.91303 | 281592.574 | 97.40 | | ^1B2u | 3 | 1.3041733 | 35.48836 | 286232.941 | 96.94 | +-----------------------------------------------------------------------------+ | ^3B2u | 1 | 0.5021451 | 13.66406 | 110208.116 | 98.97 | | ^3B2u | 2 | 1.2324469 | 33.53659 | 270490.834 | 99.25 | | ^3B2u | 3 | 1.2954472 | 35.25091 | 284317.796 | 99.01 | +-----------------------------------------------------------------------------+ | ^1B1g | 1 | 0.8835591 | 24.04287 | 193918.813 | 97.91 | | ^1B1g | 2 | 0.8889386 | 24.18925 | 195099.481 | 97.74 | | ^1B1g | 3 | 1.4773078 | 40.19959 | 324231.588 | 95.37 | +-----------------------------------------------------------------------------+ | ^3B1g | 1 | 0.8601868 | 23.40687 | 188789.184 | 99.34 | | ^3B1g | 2 | 0.8842948 | 24.06288 | 194080.266 | 99.27 | | ^3B1g | 3 | 1.4641166 | 39.84064 | 321336.442 | 98.54 | +-----------------------------------------------------------------------------+ | ^1B1u | 1 | 0.5771616 | 15.70537 | 126672.322 | 97.67 | | ^1B1u | 2 | 0.6122266 | 16.65953 | 134368.204 | 97.43 | | ^1B1u | 3 | 1.2250055 | 33.33409 | 268857.625 | 96.29 | +-----------------------------------------------------------------------------+ | ^3B1u | 1 | 0.5338018 | 14.52549 | 117155.960 | 99.32 | | ^3B1u | 2 | 0.5613329 | 15.27465 | 123198.331 | 99.25 | | ^3B1u | 3 | 1.1850720 | 32.24745 | 260093.242 | 98.89 | +-----------------------------------------------------------------------------+ | ^1B2g | 1 | 0.5534030 | 15.05886 | 121457.923 | 97.62 | | ^1B2g | 2 | 0.6775419 | 18.43685 | 148703.248 | 97.19 | | ^1B2g | 3 | 1.4199306 | 38.63828 | 311638.752 | 95.57 | +-----------------------------------------------------------------------------+ | ^3B2g | 1 | 0.5324420 | 14.48848 | 116857.514 | 99.22 | | ^3B2g | 2 | 0.6677398 | 18.17012 | 146551.951 | 99.09 | | ^3B2g | 3 | 1.4011104 | 38.12615 | 307508.180 | 98.81 | +-----------------------------------------------------------------------------+ | ^1B3g | 1 | 0.5534030 | 15.05886 | 121457.923 | 97.62 | | ^1B3g | 2 | 0.6775419 | 18.43685 | 148703.248 | 97.19 | | ^1B3g | 3 | 1.4199306 | 38.63828 | 311638.752 | 95.57 | +-----------------------------------------------------------------------------+ | ^3B3g | 1 | 0.5324420 | 14.48848 | 116857.514 | 99.22 | | ^3B3g | 2 | 0.6677398 | 18.17012 | 146551.951 | 99.09 | | ^3B3g | 3 | 1.4011104 | 38.12615 | 307508.180 | 98.81 | +-----------------------------------------------------------------------------+ | ^1Au | 1 | 0.5771620 | 15.70538 | 126672.425 | 97.67 | | ^1Au | 2 | 0.5814506 | 15.82207 | 127613.645 | 97.73 | | ^1Au | 3 | 1.7895374 | 48.69579 | 392758.048 | 95.47 | +-----------------------------------------------------------------------------+ | ^3Au | 1 | 0.5613317 | 15.27461 | 123198.065 | 99.25 | | ^3Au | 2 | 0.5835347 | 15.87879 | 128071.058 | 99.20 | | ^3Au | 3 | 1.7741942 | 48.27828 | 389390.608 | 98.57 | +=============================================================================+ Total energies in Hartree: 1 ^1Ag -196.7311468832 2 ^1Ag -196.6108299928 3 ^1Ag -196.3007145659 1 ^3Ag -196.7944658675 2 ^3Ag -196.7598998050 3 ^3Ag -196.3910168997 1 ^1B3u -197.0988646319 2 ^1B3u -196.3370563296 3 ^1B3u -196.3159132601 1 ^3B3u -197.1179413818 2 ^3B3u -196.3876395774 3 ^3B3u -196.3246393044 1 ^1B2u -197.0988646319 2 ^1B2u -196.3370563296 3 ^1B2u -196.3159132601 1 ^3B2u -197.1179413818 2 ^3B2u -196.3876395774 3 ^3B2u -196.3246393044 1 ^1B1g -196.7365273805 2 ^1B1g -196.7311478632 3 ^1B1g -196.1427786821 1 ^3B1g -196.7598996897 2 ^3B1g -196.7357917445 3 ^3B1g -196.1559699393 1 ^1B1u -197.0429249387 2 ^1B1u -197.0078599204 3 ^1B1u -196.3950810267 1 ^3B1u -197.0862846790 2 ^3B1u -197.0587536093 3 ^3B1u -196.4350144946 1 ^1B2g -197.0666834921 2 ^1B2g -196.9425446549 3 ^1B2g -196.2001558687 1 ^3B2g -197.0876444968 2 ^3B2g -196.9523466865 3 ^3B2g -196.2189761394 1 ^1B3g -197.0666834921 2 ^1B3g -196.9425446549 3 ^1B3g -196.2001558687 1 ^3B3g -197.0876444968 2 ^3B3g -196.9523466865 3 ^3B3g -196.2189761394 1 ^1Au -197.0429244704 2 ^1Au -197.0386359575 3 ^1Au -195.8305491549 1 ^3Au -197.0587548201 2 ^3Au -197.0365518327 3 ^3Au -195.8458923419 Total SCF energy: -197.1454192456 Total RSTAR energy: -197.6200865125 Total CCSD energy: -197.6234270250 +=============================================================================+ | sym. | Exci. | CCSD Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1Ag | 1 | 0.8875759 | 24.15217 | 194800.382 | 97.90 | | ^1Ag | 2 | 1.0161353 | 27.65045 | 223015.924 | 97.43 | | ^1Ag | 3 | 1.3200597 | 35.92065 | 289719.611 | 94.27 | +-----------------------------------------------------------------------------+ | ^3Ag | 1 | 0.8245289 | 22.43657 | 180963.166 | 99.45 | | ^3Ag | 2 | 0.8595661 | 23.38998 | 188652.951 | 99.32 | | ^3Ag | 3 | 1.2283173 | 33.42421 | 269584.492 | 99.03 | +-----------------------------------------------------------------------------+ | ^1B3u | 1 | 0.5279481 | 14.36620 | 115871.203 | 96.96 | | ^1B3u | 2 | 1.2832203 | 34.91820 | 281634.301 | 96.33 | | ^1B3u | 3 | 1.3034805 | 35.46951 | 286080.904 | 95.73 | +-----------------------------------------------------------------------------+ | ^3B3u | 1 | 0.5083756 | 13.83360 | 111575.539 | 99.08 | | ^3B3u | 2 | 1.2326836 | 33.54303 | 270542.786 | 99.12 | | ^3B3u | 3 | 1.2944909 | 35.22489 | 284107.916 | 98.69 | +-----------------------------------------------------------------------------+ | ^1B2u | 1 | 0.5279481 | 14.36620 | 115871.203 | 96.96 | | ^1B2u | 2 | 1.2832203 | 34.91820 | 281634.301 | 96.33 | | ^1B2u | 3 | 1.3034805 | 35.46951 | 286080.904 | 95.73 | +-----------------------------------------------------------------------------+ | ^3B2u | 1 | 0.5083756 | 13.83360 | 111575.539 | 99.08 | | ^3B2u | 2 | 1.2326836 | 33.54303 | 270542.786 | 99.12 | | ^3B2u | 3 | 1.2944909 | 35.22489 | 284107.916 | 98.69 | +-----------------------------------------------------------------------------+ | ^1B1g | 1 | 0.8827720 | 24.02145 | 193746.048 | 97.60 | | ^1B1g | 2 | 0.8875756 | 24.15216 | 194800.321 | 97.31 | | ^1B1g | 3 | 1.3654138 | 37.15480 | 299673.685 | 2.20 | +-----------------------------------------------------------------------------+ | ^3B1g | 1 | 0.8595680 | 23.39003 | 188653.358 | 99.32 | | ^3B1g | 2 | 0.8830553 | 24.02916 | 193808.235 | 99.22 | | ^3B1g | 3 | 1.4287518 | 38.87832 | 313574.779 | 29.95 | +-----------------------------------------------------------------------------+ | ^1B1u | 1 | 0.5778777 | 15.72485 | 126829.483 | 97.40 | | ^1B1u | 2 | 0.6141309 | 16.71135 | 134786.156 | 97.21 | | ^1B1u | 3 | 1.2326818 | 33.54298 | 270542.386 | 95.80 | +-----------------------------------------------------------------------------+ | ^3B1u | 1 | 0.5341167 | 14.53406 | 117225.069 | 99.33 | | ^3B1u | 2 | 0.5624294 | 15.30448 | 123438.988 | 99.26 | | ^3B1u | 3 | 1.1894598 | 32.36685 | 261056.242 | 98.92 | +-----------------------------------------------------------------------------+ | ^1B2g | 1 | 0.5547231 | 15.09478 | 121747.640 | 97.38 | | ^1B2g | 2 | 0.6798873 | 18.50067 | 149218.011 | 96.98 | | ^1B2g | 3 | 1.3923453 | 37.88764 | 305584.467 | 49.48 | +-----------------------------------------------------------------------------+ | ^3B2g | 1 | 0.5338985 | 14.52812 | 117177.173 | 99.23 | | ^3B2g | 2 | 0.6700061 | 18.23179 | 147049.336 | 99.12 | | ^3B2g | 3 | 1.3855447 | 37.70259 | 304091.911 | 64.16 | +-----------------------------------------------------------------------------+ | ^1B3g | 1 | 0.5547231 | 15.09478 | 121747.640 | 97.38 | | ^1B3g | 2 | 0.6798873 | 18.50067 | 149218.011 | 96.98 | | ^1B3g | 3 | 1.3923453 | 37.88764 | 305584.467 | 49.48 | +-----------------------------------------------------------------------------+ | ^3B3g | 1 | 0.5338985 | 14.52812 | 117177.173 | 99.23 | | ^3B3g | 2 | 0.6700061 | 18.23179 | 147049.336 | 99.12 | | ^3B3g | 3 | 1.3855447 | 37.70259 | 304091.911 | 64.16 | +-----------------------------------------------------------------------------+ | ^1Au | 1 | 0.5778781 | 15.72486 | 126829.573 | 97.40 | | ^1Au | 2 | 0.5822951 | 15.84505 | 127798.991 | 97.51 | | ^1Au | 3 | 1.4152224 | 38.51016 | 310605.409 | 0.01 | +-----------------------------------------------------------------------------+ | ^3Au | 1 | 0.5624311 | 15.30453 | 123439.362 | 99.26 | | ^3Au | 2 | 0.5845906 | 15.90752 | 128302.816 | 99.20 | | ^3Au | 3 | 1.4018160 | 38.14535 | 307663.045 | 0.01 | +=============================================================================+ Total energies in Hartree: 1 ^1Ag -196.7358511713 2 ^1Ag -196.6072916998 3 ^1Ag -196.3033673357 1 ^3Ag -196.7988981640 2 ^3Ag -196.7638609244 3 ^3Ag -196.3951096903 1 ^1B3u -197.0954789732 2 ^1B3u -196.3402067205 3 ^1B3u -196.3199465057 1 ^3B3u -197.1150514565 2 ^3B3u -196.3907433815 3 ^3B3u -196.3289360981 1 ^1B2u -197.0954789732 2 ^1B2u -196.3402067205 3 ^1B2u -196.3199465057 1 ^3B2u -197.1150514565 2 ^3B2u -196.3907433815 3 ^3B2u -196.3289360981 1 ^1B1g -196.7406550682 2 ^1B1g -196.7358514487 3 ^1B1g -196.2580132365 1 ^3B1g -196.7638590729 2 ^3B1g -196.7403717238 3 ^3B1g -196.1946751938 1 ^1B1u -197.0455493734 2 ^1B1u -197.0092961063 3 ^1B1u -196.3907452009 1 ^3B1u -197.0893103035 2 ^3B1u -197.0609976094 3 ^3B1u -196.4339672536 1 ^1B2g -197.0687039544 2 ^1B2g -196.9435397343 3 ^1B2g -196.2310817341 1 ^3B2g -197.0895285378 2 ^3B2g -196.9534209434 3 ^3B2g -196.2378823190 1 ^1B3g -197.0687039544 2 ^1B3g -196.9435397343 3 ^1B3g -196.2310817341 1 ^3B3g -197.0895285378 2 ^3B3g -196.9534209434 3 ^3B3g -196.2378823190 1 ^1Au -197.0455489661 2 ^1Au -197.0411319719 3 ^1Au -196.2082046367 1 ^3Au -197.0609959033 2 ^3Au -197.0388363772 3 ^3Au -196.2216110354 Total SCF energy: -197.1454192456 Total RSTAR energy: -197.6234270250 Total CC3 energy: -197.6326638457 +=============================================================================+ | sym. | Exci. | CC3 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1Ag | 1 | 0.8888976 | 24.18813 | 195090.475 | 97.56 | | ^1Ag | 2 | 1.0160536 | 27.64822 | 222997.986 | 96.82 | | ^1Ag | 3 | 1.1881022 | 32.32991 | 260758.295 | 1.68 | +-----------------------------------------------------------------------------+ | ^3Ag | 1 | 0.8273864 | 22.51433 | 181590.317 | 99.36 | | ^3Ag | 2 | 0.8616177 | 23.44581 | 189103.230 | 99.20 | | ^3Ag | 3 | 1.2249938 | 33.33378 | 268855.050 | 66.54 | +-----------------------------------------------------------------------------+ | ^1B3u | 1 | 0.5303602 | 14.43183 | 116400.605 | 96.18 | | ^1B3u | 2 | 1.1781021 | 32.05779 | 258563.529 | 0.40 | | ^1B3u | 3 | 1.2728877 | 34.63704 | 279366.558 | 67.99 | +-----------------------------------------------------------------------------+ | ^3B3u | 1 | 0.5113687 | 13.91505 | 112232.462 | 98.83 | | ^3B3u | 2 | 1.1473075 | 31.21983 | 251804.897 | 0.16 | | ^3B3u | 3 | 1.1842492 | 32.22506 | 259912.646 | 12.23 | +-----------------------------------------------------------------------------+ | ^1B2u | 1 | 0.5303602 | 14.43183 | 116400.605 | 96.18 | | ^1B2u | 2 | 1.1781021 | 32.05779 | 258563.529 | 0.40 | | ^1B2u | 3 | 1.2728877 | 34.63704 | 279366.558 | 67.99 | +-----------------------------------------------------------------------------+ | ^3B2u | 1 | 0.5113687 | 13.91505 | 112232.462 | 98.83 | | ^3B2u | 2 | 1.1473075 | 31.21983 | 251804.897 | 0.16 | | ^3B2u | 3 | 1.1842492 | 32.22506 | 259912.646 | 12.23 | +-----------------------------------------------------------------------------+ | ^1B1g | 1 | 0.8844538 | 24.06721 | 194115.178 | 97.15 | | ^1B1g | 2 | 0.8888966 | 24.18811 | 195090.248 | 96.82 | | ^1B1g | 3 | 1.1621239 | 31.62300 | 255056.718 | 0.21 | +-----------------------------------------------------------------------------+ | ^3B1g | 1 | 0.8616182 | 23.44582 | 189103.337 | 99.20 | | ^3B1g | 2 | 0.8848317 | 24.07749 | 194198.104 | 99.07 | | ^3B1g | 3 | 1.2269750 | 33.38769 | 269289.889 | 0.35 | +-----------------------------------------------------------------------------+ | ^1B1u | 1 | 0.5798082 | 15.77738 | 127253.191 | 96.90 | | ^1B1u | 2 | 0.6157317 | 16.75491 | 135137.488 | 96.64 | | ^1B1u | 3 | 1.2065200 | 32.83108 | 264800.526 | 14.63 | +-----------------------------------------------------------------------------+ | ^3B1u | 1 | 0.5370605 | 14.61416 | 117871.148 | 99.20 | | ^3B1u | 2 | 0.5648935 | 15.37153 | 123979.795 | 99.11 | | ^3B1u | 3 | 1.1886201 | 32.34400 | 260871.948 | 91.66 | +-----------------------------------------------------------------------------+ | ^1B2g | 1 | 0.5563097 | 15.13796 | 122095.858 | 96.86 | | ^1B2g | 2 | 0.6816480 | 18.54859 | 149604.442 | 96.24 | | ^1B2g | 3 | 1.1830155 | 32.19149 | 259641.884 | 0.32 | +-----------------------------------------------------------------------------+ | ^3B2g | 1 | 0.5359303 | 14.58340 | 117623.097 | 99.07 | | ^3B2g | 2 | 0.6725010 | 18.29968 | 147596.906 | 98.89 | | ^3B2g | 3 | 1.1634762 | 31.65980 | 255353.510 | 0.28 | +-----------------------------------------------------------------------------+ | ^1B3g | 1 | 0.5563097 | 15.13796 | 122095.858 | 96.86 | | ^1B3g | 2 | 0.6816480 | 18.54859 | 149604.442 | 96.24 | | ^1B3g | 3 | 1.1830155 | 32.19149 | 259641.884 | 0.32 | +-----------------------------------------------------------------------------+ | ^3B3g | 1 | 0.5359303 | 14.58340 | 117623.097 | 99.07 | | ^3B3g | 2 | 0.6725010 | 18.29968 | 147596.906 | 98.89 | | ^3B3g | 3 | 1.1634762 | 31.65980 | 255353.510 | 0.28 | +-----------------------------------------------------------------------------+ | ^1Au | 1 | 0.5798039 | 15.77727 | 127252.240 | 96.90 | | ^1Au | 2 | 0.5843719 | 15.90157 | 128254.803 | 97.03 | | ^1Au | 3 | 1.1749130 | 31.97101 | 257863.604 | 0.01 | +-----------------------------------------------------------------------------+ | ^3Au | 1 | 0.5648965 | 15.37162 | 123980.460 | 99.11 | | ^3Au | 2 | 0.5868559 | 15.96916 | 128799.973 | 99.04 | | ^3Au | 3 | 1.1647648 | 31.69486 | 255636.326 | 0.00 | +=============================================================================+ Total energies in Hartree: 1 ^1Ag -196.7437662283 2 ^1Ag -196.6166102491 3 ^1Ag -196.4445616228 1 ^3Ag -196.8052774749 2 ^3Ag -196.7710461232 3 ^3Ag -196.4076700925 1 ^1B3u -197.1023036587 2 ^1B3u -196.4545617142 3 ^1B3u -196.3597761358 1 ^3B3u -197.1212951200 2 ^3B3u -196.4853563069 3 ^3B3u -196.4484146825 1 ^1B2u -197.1023036587 2 ^1B2u -196.4545617142 3 ^1B2u -196.3597761358 1 ^3B2u -197.1212951200 2 ^3B2u -196.4853563069 3 ^3B2u -196.4484146825 1 ^1B1g -196.7482100106 2 ^1B1g -196.7437672622 3 ^1B1g -196.4705399210 1 ^3B1g -196.7710456355 2 ^3B1g -196.7478321682 3 ^3B1g -196.4056888213 1 ^1B1u -197.0528556389 2 ^1B1u -197.0169321388 3 ^1B1u -196.4261438620 1 ^3B1u -197.0956033729 2 ^3B1u -197.0677703301 3 ^3B1u -196.4440437794 1 ^1B2g -197.0763541797 2 ^1B2g -196.9510158485 3 ^1B2g -196.4496483634 1 ^3B2g -197.0967335782 2 ^3B2g -196.9601628516 3 ^3B2g -196.4691876343 1 ^1B3g -197.0763541797 2 ^1B3g -196.9510158485 3 ^1B3g -196.4496483634 1 ^3B3g -197.0967335782 2 ^3B3g -196.9601628516 3 ^3B3g -196.4691876343 1 ^1Au -197.0528599753 2 ^1Au -197.0482919600 3 ^1Au -196.4577508054 1 ^3Au -197.0677673008 2 ^3Au -197.0458079848 3 ^3Au -196.4678990302 1 a.u. = 27.21138 eV. 1 a.u. = 219474.62934 cm-1. ******************************************************************************* ******************************************************************************* * * * * * END OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* CPU and wall time for CC : 11737.510 3041.071 Date and time (Linux) : Wed Oct 9 12:22:17 2019 Host name : nazare020.cluster .-------------------------------------. | End of Coupled Cluster Section (CC) | `-------------------------------------' Total CPU time used in DALTON: 3 hours 15 minutes 38 seconds Total wall time used in DALTON: 50 minutes 41 seconds Date and time (Linux) : Wed Oct 9 12:22:17 2019 Host name : nazare020.cluster