************************************************************************ *************** 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 11:21:06 2019 Host name : nazare090.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 1.200 ******************************************************************* *********** Output from DALTON general input processing *********** ******************************************************************* -------------------------------------------------------------------------------- Overall default print level: 0 Print level for DALTON.STAT: 1 HERMIT 1- and 2-electron integral sections will be executed "Old" integral transformation used (limited to max 255 basis functions) Wave function sections will be executed (SIRIUS module) -------------------------------------------------------------------------------- **************************************************************************** *************** Output of molecule and basis set information *************** **************************************************************************** The two title cards from your ".mol" input: ------------------------------------------------------------------------ 1: N2/Scan 2: Dalton Run w/o symmetry ------------------------------------------------------------------------ Atomic type no. 1 -------------------- Nuclear charge: 9.00000 Number of symmetry independent centers: 2 Number of basis sets to read; 2 Basis set file used for this atomic type with Z = 9 : "/home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis/cc-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 0.60000000 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 0.6000000000 F / 2 : 4 x 0.0000000000 5 y 0.0000000000 6 z -0.6000000000 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: 0.635013 0.000000 Max interatomic separation is 0.6350 Angstrom ( 1.2000 Bohr) between atoms 2 and 1, "F _2" and "F _1". Min YX interatomic separation is 0.6350 Angstrom ( 1.2000 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 0.635013 Principal moments of inertia (u*A**2) and principal axes -------------------------------------------------------- IA 0.000000 0.000000 0.000000 1.000000 IB 3.830468 0.000000 1.000000 0.000000 IC 3.830468 1.000000 0.000000 0.000000 Rotational constants -------------------- @ The molecule is linear. B = 131936.62 MHz ( 4.400932 cm-1) @ Nuclear repulsion energy : 67.500000000000 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 0.39 seconds Total CPU time used in HERMIT: 0.41 seconds Total wall time used in HERMIT: 0.12 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 -26.603910 -2.313174 -0.553346 Huckel EHT eigenvalues for symmetry : 2 -1.010357 Huckel EHT eigenvalues for symmetry : 3 -1.010357 Huckel EHT eigenvalues for symmetry : 5 -26.486882 -1.226376 -0.186712 Huckel EHT eigenvalues for symmetry : 6 -0.449643 Huckel EHT eigenvalues for symmetry : 7 -0.449643 ********************************************************************** *SIRIUS* a direct, restricted step, second order MCSCF program * ********************************************************************** Date and time (Linux) : Wed Oct 9 11:21:07 2019 Host name : nazare090.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 -193.774493049 7.88D+00 -1.94D+02 3 1 1 0 2 1 1 0 Virial theorem: -V/T = 1.930131 @ MULPOP F _1 0.00; F _2 0.00; 1 Level shift: doubly occupied orbital energies shifted by -2.00D-01 ----------------------------------------------------------------------------- @ 2 -195.327029154 2.17D+00 -1.55D+00 3 1 1 0 2 1 1 0 Virial theorem: -V/T = 1.917357 @ MULPOP F _1 -0.00; F _2 -0.00; 2 Level shift: doubly occupied orbital energies shifted by -1.00D-01 ----------------------------------------------------------------------------- @ 3 -195.475041133 8.14D-01 -1.48D-01 3 1 1 0 2 1 1 0 Virial theorem: -V/T = 1.940671 @ MULPOP F _1 0.00; F _2 0.00; 3 Level shift: doubly occupied orbital energies shifted by -5.00D-02 ----------------------------------------------------------------------------- @ 4 -195.493889555 1.01D-01 -1.88D-02 3 1 1 0 2 1 1 0 Virial theorem: -V/T = 1.933777 @ MULPOP F _1 -0.00; F _2 -0.00; 4 Level shift: doubly occupied orbital energies shifted by -1.25D-02 ----------------------------------------------------------------------------- @ 5 -195.494714878 2.16D-02 -8.25D-04 3 1 1 0 2 1 1 0 Virial theorem: -V/T = 1.934316 @ MULPOP F _1 0.00; F _2 0.00; ----------------------------------------------------------------------------- @ 6 -195.494741770 2.48D-03 -2.69D-05 3 1 1 0 2 1 1 0 Virial theorem: -V/T = 1.934178 @ MULPOP F _1 -0.00; F _2 -0.00; ----------------------------------------------------------------------------- @ 7 -195.494742131 4.72D-04 -3.61D-07 3 1 1 0 2 1 1 0 Virial theorem: -V/T = 1.934192 @ MULPOP F _1 0.00; F _2 0.00; ----------------------------------------------------------------------------- @ 8 -195.494742137 1.93D-05 -6.29D-09 3 1 1 0 2 1 1 0 Virial theorem: -V/T = 1.934188 @ MULPOP F _1 -0.00; F _2 -0.00; ----------------------------------------------------------------------------- @ 9 -195.494742137 1.48D-06 -1.31D-11 3 1 1 0 2 1 1 0 Virial theorem: -V/T = 1.934188 @ MULPOP F _1 0.00; F _2 0.00; ----------------------------------------------------------------------------- @ 10 -195.494742137 3.20D-07 -1.14D-13 3 1 1 0 2 1 1 0 @ *** DIIS converged in 10 iterations ! @ Converged SCF energy, gradient: -195.494742137390 3.20D-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 -26.53893689 -3.05650479 -1.19556725 0.69433096 0.75988665 1.73932368 2.46961320 3.32002450 5.44318618 6.70837663 7.28957423 8.62420563 9.81026673 14.12202643 16.16019620 22.42943325 2 B3u -1.55669778 0.64169820 2.52832525 3.47618752 6.50816170 7.50085889 8.51093198 10.21718044 3 B2u -1.55669778 0.64169820 2.52832525 3.47618752 6.50816170 7.50085889 8.51093198 10.21718044 4 B1g 1.73932368 6.70837663 8.62420563 5 B1u -26.49326726 -1.22356232 0.56974586 1.48913310 2.31572173 2.75464840 3.77472379 4.92438104 8.57615966 8.57697385 9.63639396 10.47701791 10.71659177 19.01852184 22.45875641 87.54051487 6 B2g -0.20684836 1.02950359 3.29959835 5.10481728 8.03026423 8.03179285 10.00178066 14.40451658 7 B3g -0.20684836 1.02950359 3.29959835 5.10481728 8.03026423 8.03179285 10.00178066 14.40451658 8 Au 2.75464840 8.57615966 10.47701791 E(LUMO) : 0.56974586 au (symmetry 5) - E(HOMO) : -0.20684836 au (symmetry 7) ------------------------------------------ gap : 0.77659421 au --- Writing SIRIFC interface file CPU and wall time for SCF : 0.173 0.035 .-----------------------------------. | --- Final results from SIRIUS --- | `-----------------------------------' @ Spin multiplicity: 1 @ Spatial symmetry: 1 ( irrep Ag in D2h ) @ Total charge of molecule: 0 @ Final HF energy: -195.494742137390 @ Nuclear repulsion: 67.500000000000 @ Electronic energy: -262.994742137390 @ Final gradient norm: 0.000000319541 Date and time (Linux) : Wed Oct 9 11:21:07 2019 Host name : nazare090.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 0.7014 -0.0633 0.0289 -0.0642 -0.0145 -0.0000 0.1218 2 F :s -0.0076 0.5857 0.3349 0.0685 -0.1251 -0.0000 0.7604 3 F :s 0.0089 -0.0175 -0.0130 0.4474 -0.2333 0.0000 -0.8191 4 F :s -0.0006 -0.1569 0.1428 -1.8036 0.2148 0.0000 0.7653 5 F :pz -0.0162 -0.5840 0.7572 0.1982 0.1646 -0.0000 -0.3804 6 F :pz 0.0102 0.2008 -0.1413 0.2518 0.3054 0.0000 0.9251 7 F :pz 0.0064 0.1830 -0.1647 -0.2274 -1.6494 -0.0000 -1.1317 8 F :dxx 0.0002 -0.0069 0.0069 0.0491 -0.0065 -0.0061 -0.0831 9 F :dyy 0.0002 -0.0069 0.0069 0.0491 -0.0065 0.0061 -0.0831 10 F :dzz 0.0014 0.0227 -0.0186 0.0476 -0.0326 0.0000 -0.0464 11 F :dxx 0.0020 -0.0157 0.0054 0.3223 -0.1301 -0.2811 -0.6296 12 F :dyy 0.0020 -0.0157 0.0054 0.3223 -0.1301 0.2811 -0.6296 13 F :dzz -0.0004 -0.0069 -0.0098 0.4002 -0.0295 0.0000 0.1654 14 F :fxxz 0.0000 -0.0032 0.0001 -0.0172 -0.0226 0.0042 -0.0284 15 F :fyyz 0.0000 -0.0032 0.0001 -0.0172 -0.0226 -0.0042 -0.0284 16 F :fzzz 0.0002 -0.0092 0.0048 -0.0249 -0.0428 0.0000 -0.1207 Orbital 8 9 10 11 12 13 1 F :s -0.5853 0.4024 0.0000 0.4638 -0.0000 1.0066 2 F :s -2.6030 1.6313 -0.0000 1.6118 -0.0000 3.0351 3 F :s 0.4797 0.4909 -0.0000 -1.3534 -0.0000 -1.9108 4 F :s -0.4038 -1.0489 0.0000 -0.2574 0.0000 -0.1523 5 F :pz -1.0132 -1.5965 0.0000 0.4853 -0.0000 0.4008 6 F :pz 1.7045 3.5328 -0.0000 1.2527 -0.0000 -4.1733 7 F :pz -0.1353 0.7822 0.0000 -0.8812 -0.0000 -0.0539 8 F :dxx 0.0924 -0.0003 0.1523 0.0276 -0.3743 -0.1603 9 F :dyy 0.0924 -0.0003 -0.1523 0.0276 0.3743 -0.1603 10 F :dzz 0.1084 0.0784 -0.0000 -0.3618 -0.0000 -0.5096 11 F :dxx 0.5106 0.3415 -0.1306 -0.3920 0.1362 -0.6879 12 F :dyy 0.5106 0.3415 0.1306 -0.3920 -0.1362 -0.6879 13 F :dzz 0.8713 -0.9219 0.0000 0.2875 0.0000 0.2077 14 F :fxxz -0.1118 -0.1302 -0.2588 -0.1494 -0.1648 0.6173 15 F :fyyz -0.1118 -0.1302 0.2588 -0.1494 0.1648 0.6173 16 F :fzzz -0.1868 -0.2809 0.0000 -0.4424 0.0000 0.4666 Molecular orbitals for symmetry species 2 (B3u) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 F :px 0.7675 -0.1492 -0.1446 -2.1725 0.0000 -0.7487 0.2282 2 F :px -0.0856 -0.6576 0.8665 3.5618 0.0000 0.9552 2.8836 3 F :px -0.1816 0.7725 -0.1834 0.2059 -0.0000 0.1534 -0.4382 4 F :dxz -0.0369 0.0287 0.0141 0.0399 0.0000 -0.6686 -0.0690 5 F :dxz -0.0298 0.0188 0.7505 -0.1243 -0.0000 0.4372 -0.0175 6 F :fxxx -0.0002 0.0514 -0.0391 -0.2630 -0.1290 -0.0775 -0.5261 7 F :fxyy -0.0002 0.0514 -0.0391 -0.2630 0.3871 -0.0775 -0.5261 8 F :fxzz 0.0104 0.0469 -0.0552 -0.3126 -0.0000 0.0341 -0.4863 Orbital 8 1 F :px 1.2116 2 F :px -1.2115 3 F :px -0.3624 4 F :dxz -0.4581 5 F :dxz 0.5272 6 F :fxxx 0.2629 7 F :fxyy 0.2629 8 F :fxzz -0.4923 Molecular orbitals for symmetry species 3 (B2u) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 F :py 0.7675 -0.1492 -0.1446 -2.1725 0.0000 -0.7487 0.2282 2 F :py -0.0856 -0.6576 0.8665 3.5618 -0.0000 0.9552 2.8836 3 F :py -0.1816 0.7725 -0.1834 0.2059 -0.0000 0.1534 -0.4382 4 F :dyz -0.0369 0.0287 0.0141 0.0399 -0.0000 -0.6686 -0.0690 5 F :dyz -0.0298 0.0188 0.7505 -0.1243 0.0000 0.4372 -0.0175 6 F :fxxy -0.0002 0.0514 -0.0391 -0.2630 0.3871 -0.0775 -0.5261 7 F :fyyy -0.0002 0.0514 -0.0391 -0.2630 -0.1290 -0.0775 -0.5261 8 F :fyzz 0.0104 0.0469 -0.0552 -0.3126 0.0000 0.0341 -0.4863 Orbital 8 1 F :py 1.2116 2 F :py -1.2115 3 F :py -0.3624 4 F :dyz -0.4581 5 F :dyz 0.5272 6 F :fxxy 0.2629 7 F :fyyy 0.2629 8 F :fyzz -0.4923 Molecular orbitals for symmetry species 4 (B1g) ------------------------------------------------ Orbital 1 2 3 1 F :dxy 0.0121 -0.3045 0.7486 2 F :dxy 0.5623 0.2613 -0.2724 3 F :fxyz -0.0084 0.5177 0.3296 Molecular orbitals for symmetry species 5 (B1u) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 F :s 0.7042 0.0012 -0.0481 0.0624 -0.0717 -0.0000 -0.1727 2 F :s -0.0083 0.6172 -0.4027 -0.0238 0.1241 -0.0000 -1.0712 3 F :s 0.0072 -0.0101 0.1733 -0.7972 0.1243 0.0000 1.7769 4 F :s -0.0020 0.2577 -11.2542 21.9966 -7.2785 -0.0000 -16.8400 5 F :pz -0.0179 0.3857 -0.0721 -0.1789 -0.1811 -0.0000 -0.9733 6 F :pz 0.0136 -0.0300 0.2135 -1.5230 -0.2508 0.0000 0.9761 7 F :pz 0.0064 -0.1059 4.0226 -5.5155 2.2098 0.0000 3.9888 8 F :dxx 0.0001 0.0032 0.0134 -0.0763 0.0291 0.0028 0.1681 9 F :dyy 0.0001 0.0032 0.0134 -0.0763 0.0291 -0.0028 0.1681 10 F :dzz 0.0025 -0.0059 0.0230 -0.0419 0.0051 0.0000 0.0977 11 F :dxx 0.0009 0.0060 0.2119 -0.7447 0.4025 -0.5449 1.5319 12 F :dyy 0.0009 0.0060 0.2119 -0.7447 0.4025 0.5449 1.5319 13 F :dzz 0.0011 -0.0156 0.0631 -0.5083 -0.2918 0.0000 1.4361 14 F :fxxz -0.0003 0.0001 0.0102 0.0510 0.0507 0.0308 -0.0864 15 F :fyyz -0.0003 0.0001 0.0102 0.0510 0.0507 -0.0308 -0.0864 16 F :fzzz -0.0010 0.0023 0.0148 0.0288 0.0609 -0.0000 -0.0659 Orbital 8 9 10 11 12 1 F :s -0.3259 -0.0000 -0.1794 0.0540 -0.0000 2 F :s -1.8169 -0.0000 -0.1200 0.2855 -0.0000 3 F :s 0.5984 -0.0000 3.3049 -0.6669 0.0000 4 F :s -7.3658 0.0000 -8.0854 -2.9490 -0.0000 5 F :pz 1.9964 -0.0000 0.7118 0.7683 0.0000 6 F :pz -1.9207 0.0000 -2.3915 0.2768 -0.0000 7 F :pz 1.3630 -0.0000 1.2099 0.4592 -0.0000 8 F :dxx 0.0033 -0.3039 0.3340 -0.0860 -0.3203 9 F :dyy 0.0033 0.3039 0.3340 -0.0860 0.3203 10 F :dzz 0.2510 0.0000 0.2376 0.0240 0.0000 11 F :dxx 0.8537 0.4358 1.2269 0.2869 -0.1576 12 F :dyy 0.8537 -0.4358 1.2269 0.2869 0.1576 13 F :dzz 0.2626 -0.0000 1.9719 -0.2236 0.0000 14 F :fxxz 0.2029 -0.3475 -0.1830 -0.4987 0.5430 15 F :fyyz 0.2029 0.3475 -0.1830 -0.4987 -0.5430 16 F :fzzz 0.1171 -0.0000 -0.2694 0.1835 0.0000 Molecular orbitals for symmetry species 6 (B2g) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 F :px 0.7563 -0.3527 -0.9289 2.8239 0.0000 0.4315 -1.0345 2 F :px 0.0755 -0.5358 -1.5186 -7.6676 -0.0000 0.8297 8.2521 3 F :px 0.4566 2.1892 -1.0078 -0.5709 -0.0000 0.6994 -0.1616 4 F :dxz 0.0115 -0.0110 0.0743 0.0938 0.0000 0.0819 -0.1173 5 F :dxz -0.0091 -0.2997 2.5094 2.3798 0.0000 -2.0060 -2.1631 6 F :fxxx 0.0019 0.0427 -0.0266 0.3359 -0.1668 0.1044 -0.7966 7 F :fxyy 0.0019 0.0427 -0.0266 0.3359 0.5005 0.1044 -0.7966 8 F :fxzz 0.0013 0.0816 -0.2291 0.1471 -0.0000 0.8758 -0.2229 Orbital 8 1 F :px 1.2986 2 F :px 0.0689 3 F :px 0.0543 4 F :dxz -1.4829 5 F :dxz -1.3923 6 F :fxxx 0.1042 7 F :fxyy 0.1042 8 F :fxzz 1.0315 Molecular orbitals for symmetry species 7 (B3g) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 F :py 0.7563 -0.3527 -0.9289 2.8239 0.0000 0.4315 -1.0345 2 F :py 0.0755 -0.5358 -1.5186 -7.6676 -0.0000 0.8297 8.2521 3 F :py 0.4566 2.1892 -1.0078 -0.5709 -0.0000 0.6994 -0.1616 4 F :dyz 0.0115 -0.0110 0.0743 0.0938 0.0000 0.0819 -0.1173 5 F :dyz -0.0091 -0.2997 2.5094 2.3798 0.0000 -2.0060 -2.1631 6 F :fxxy 0.0019 0.0427 -0.0266 0.3359 0.5005 0.1044 -0.7966 7 F :fyyy 0.0019 0.0427 -0.0266 0.3359 -0.1668 0.1044 -0.7966 8 F :fyzz 0.0013 0.0816 -0.2291 0.1471 -0.0000 0.8758 -0.2229 Orbital 8 1 F :py 1.2986 2 F :py 0.0689 3 F :py 0.0543 4 F :dyz -1.4829 5 F :dyz -1.3923 6 F :fxxy 0.1042 7 F :fyyy 0.1042 8 F :fyzz 1.0315 Molecular orbitals for symmetry species 8 (Au ) ------------------------------------------------ Orbital 1 2 3 1 F :dxy -0.0056 -0.6077 0.6405 2 F :dxy 1.0898 0.8715 0.3152 3 F :fxyz -0.0617 -0.6950 -1.0859 Total CPU time used in SIRIUS : 0.22 seconds Total wall time used in SIRIUS : 0.04 seconds Date and time (Linux) : Wed Oct 9 11:21:07 2019 Host name : nazare090.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 -26.5389 Freezing HF-orbital 36 of symmetry 5 and with orbital energy -26.4933 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 : -195.9690012790337903 Iter. 1: Coupled cluster CC2 energy : -195.9689638475214224 Iter. 2: Coupled cluster CC2 energy : -195.9704443558329672 Iter. 3: Coupled cluster CC2 energy : -195.9705952910934741 Iter. 4: Coupled cluster CC2 energy : -195.9705747247968191 Iter. 5: Coupled cluster CC2 energy : -195.9705736926790678 Iter. 6: Coupled cluster CC2 energy : -195.9705740317231744 Iter. 7: Coupled cluster CC2 energy : -195.9705740615833633 Iter. 8: Coupled cluster CC2 energy : -195.9705740555406237 CC2 energy converged to within 0.10D-07 is -195.970574055541 Final 2-norm of the CC vector function: 4.95615408D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -195.4947421374 Total MP2 energy: -195.9690012790 Total CC2 energy: -195.9705740555 +--------------------------------------------+ ! 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.*** SYMMETRY CLASS NR. 1 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.8131462993 22.1268363691 2 0.9587281486 26.0883200032 3 1.3382436644 36.4154625188 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -195.157427756242100 @@ 1 2 -195.011845906986451 @@ 1 3 -194.632330391130807 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 22.1268 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4570 % Double Excitation Contribution : 1.5430 % ||T1||/||T2|| : 7.9880 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 | | -0.700823 | | 7 7 | 1 1 | 62 | | 0.700825 | +-----------------------------------------------------------------------------+ | 6 6 6 6 | 1 1 1 1 | 55 55 | 1540 | 0.042075 | | 7 7 7 7 | 1 1 1 1 | 62 62 | 1953 | -0.042075 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9929 Printed all single excitations greater than 0.198451 Printed all double excitations greater than 0.024844 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 26.0883 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.6366 % Double Excitation Contribution : 2.3634 % ||T1||/||T2|| : 6.4275 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 | | 0.677694 | | 7 7 | 1 1 | 62 | | 0.677694 | +-----------------------------------------------------------------------------+ | 6 6 6 6 | 1 1 1 1 | 55 55 | 1540 | -0.045951 | | 7 6 7 6 | 1 1 1 1 | 62 55 | 1946 | -0.075096 | | 7 7 7 7 | 1 1 1 1 | 62 62 | 1953 | -0.045951 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9635 Printed all single excitations greater than 0.197623 Printed all double excitations greater than 0.030746 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 36.4155 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.9982 % Double Excitation Contribution : 5.0018 % ||T1||/||T2|| : 4.3581 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 2 | 15 | | -0.258401 | | 5 5 | 1 1 | 41 | | 0.923303 | +-----------------------------------------------------------------------------+ | 6 5 6 5 | 1 1 1 1 | 55 41 | 1526 | -0.080087 | | 7 5 7 5 | 1 1 1 1 | 62 41 | 1932 | -0.080088 | | 5 5 6 6 | 1 1 1 1 | 38 38 | 3087 | -0.065505 | | 5 5 7 7 | 1 1 1 1 | 41 41 | 4692 | -0.065506 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9699 Printed all single excitations greater than 0.194934 Printed all double excitations greater than 0.044729 -------------------------- 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.*** SYMMETRY CLASS NR. 1 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.7470241930 20.3275623294 2 0.7813548095 21.2617459248 3 1.2616280083 34.3306444633 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -195.223549862557036 @@ 1 2 -195.189219246071787 @@ 1 3 -194.708946047263083 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 20.3276 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.5365 % Double Excitation Contribution (+/-): 0.2384 % / 0.2251 % ||T1||/||T2|| : 14.6539 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 | | 0.697922 | | 7 7 | 1 1 | 62 | | 0.697922 | +-----------------------------------------------------------------------------+ | 7 6 7 6 | 1 1 1 1 | 62 55 | (+) 1946 | -0.028874 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9874 Printed all single excitations greater than 0.199536 Printed all double excitations greater than 0.013617 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 21.2617 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4439 % Double Excitation Contribution (+/-): 0.1595 % / 0.3966 % ||T1||/||T2|| : 13.3729 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 | | 0.703407 | | 7 7 | 1 1 | 62 | | -0.703407 | +-----------------------------------------------------------------------------+ | 7 6 7 6 | 1 1 1 1 | 62 55 | (-) 1946 | -0.033619 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9953 Printed all single excitations greater than 0.199443 Printed all double excitations greater than 0.014914 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 34.3306 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9335 % Double Excitation Contribution (+/-): 0.3120 % / 0.7545 % ||T1||/||T2|| : 9.6313 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 | | 0.536579 | | 1 1 | 2 2 | 15 | | 0.205516 | | 5 5 | 1 1 | 41 | | -0.795100 | +-----------------------------------------------------------------------------+ | 6 5 6 5 | 1 1 1 1 | 55 41 | (+) 1526 | 0.021498 | | 6 5 6 5 | 1 1 1 1 | 55 41 | (-) 1526 | 0.032425 | | 7 5 7 5 | 1 1 1 1 | 62 41 | (+) 1932 | 0.021498 | | 7 5 7 5 | 1 1 1 1 | 62 41 | (-) 1932 | 0.032425 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9825 Printed all single excitations greater than 0.198931 Printed all double excitations greater than 0.020655 ******************************************************************************* -------------------------- 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.*** SYMMETRY CLASS NR. 2 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4010228999 10.9123882064 2 1.2696790253 34.5497237818 3 1.3378102030 36.4036674339 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -195.569551155631132 @@ 2 2 -194.700895030201139 @@ 2 3 -194.632763852539881 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.9124 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9277 % Double Excitation Contribution : 3.0723 % ||T1||/||T2|| : 5.6168 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 | | 0.982691 | +-----------------------------------------------------------------------------+ | 1 5 2 5 | 5 8 1 1 | 19 48 | 2557 | -0.043628 | | 6 5 5 5 | 3 8 1 1 | 33 48 | 2571 | -0.091422 | | 5 5 6 5 | 3 8 1 1 | 40 48 | 2578 | -0.077882 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9910 Printed all single excitations greater than 0.196904 Printed all double excitations greater than 0.035056 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 34.5497 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8746 % Double Excitation Contribution : 3.1254 % ||T1||/||T2|| : 5.5674 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 6 | 2 1 | 39 | | 0.978366 | +-----------------------------------------------------------------------------+ | 5 5 6 5 | 10 9 1 1 | 47 49 | 2639 | -0.081467 | | 8 5 7 5 | 3 9 1 1 | 54 49 | 2646 | -0.061878 | | 2 1 5 5 | 1 8 1 1 | 32 50 | 8348 | 0.049068 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9849 Printed all single excitations greater than 0.196850 Printed all double excitations greater than 0.035357 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 36.4037 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.4288 % Double Excitation Contribution : 3.5712 % ||T1||/||T2|| : 5.1963 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 | | -0.973914 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 4 10 1 1 | 4 10 | 490 | -0.057563 | | 5 1 6 1 | 8 10 1 1 | 45 10 | 531 | 0.070768 | | 8 1 7 1 | 1 10 1 1 | 52 10 | 538 | 0.066776 | | 5 7 2 3 | 8 6 1 1 | 22 41 | 7852 | -0.038241 | | 2 7 5 3 | 5 6 1 1 | 36 41 | 7866 | -0.038913 | | 1 7 6 3 | 5 6 1 1 | 43 41 | 7873 | -0.039176 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9828 Printed all single excitations greater than 0.196396 Printed all double excitations greater than 0.037795 ******************************************************************************* -------------------------- 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.*** SYMMETRY CLASS NR. 2 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3829347678 10.4201850941 2 1.2281899776 33.4207493625 3 1.3246876261 36.0465839507 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -195.587639287734703 @@ 2 2 -194.742384077970570 @@ 2 3 -194.645886429488939 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.4202 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9960 % Double Excitation Contribution (+/-): 0.3205 % / 0.6835 % ||T1||/||T2|| : 9.9300 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 | | 0.991089 | +-----------------------------------------------------------------------------+ | 6 5 5 5 | 3 8 1 1 | 33 48 | (-) 2571 | 0.041365 | | 5 5 6 5 | 3 8 1 1 | 40 48 | (+) 2578 | -0.034293 | | 5 5 6 5 | 3 8 1 1 | 40 48 | (-) 2578 | 0.038616 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9933 Printed all single excitations greater than 0.198994 Printed all double excitations greater than 0.020040 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 33.4207 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1076 % Double Excitation Contribution (+/-): 0.2842 % / 0.6082 % ||T1||/||T2|| : 10.5387 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 | | 0.256305 | | 5 6 | 2 1 | 39 | | 0.947047 | +-----------------------------------------------------------------------------+ | 5 5 6 5 | 10 9 1 1 | 47 49 | (-) 2639 | 0.028858 | | 8 5 7 5 | 3 9 1 1 | 54 49 | (+) 2646 | -0.022179 | | 8 5 7 5 | 3 9 1 1 | 54 49 | (-) 2646 | 0.029114 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9822 Printed all single excitations greater than 0.199106 Printed all double excitations greater than 0.018893 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 36.0466 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8459 % Double Excitation Contribution (+/-): 0.3215 % / 0.8326 % ||T1||/||T2|| : 9.2545 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 | | 0.949270 | | 5 6 | 2 1 | 39 | | -0.268507 | +-----------------------------------------------------------------------------+ | 5 1 6 1 | 8 10 1 1 | 45 10 | (+) 531 | -0.023034 | | 5 1 6 1 | 8 10 1 1 | 45 10 | (-) 531 | 0.035849 | | 8 1 7 1 | 1 10 1 1 | 52 10 | (+) 538 | -0.026304 | | 8 1 7 1 | 1 10 1 1 | 52 10 | (-) 538 | 0.032213 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9883 Printed all single excitations greater than 0.198843 Printed all double excitations greater than 0.021486 ******************************************************************************* -------------------------- 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.*** SYMMETRY CLASS NR. 3 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4010231434 10.9123948314 2 1.2696792081 34.5497287544 3 1.3378103160 36.4036705086 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -195.569550912167585 @@ 3 2 -194.700894847463900 @@ 3 3 -194.632763739546618 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.9124 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9277 % Double Excitation Contribution : 3.0723 % ||T1||/||T2|| : 5.6168 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 | | 0.982691 | +-----------------------------------------------------------------------------+ | 3 5 1 5 | 7 12 1 1 | 7 52 | 2761 | -0.043629 | | 1 5 3 5 | 4 12 1 1 | 21 52 | 2775 | -0.077881 | | 1 5 3 5 | 11 12 1 1 | 28 52 | 2782 | -0.091423 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9910 Printed all single excitations greater than 0.196904 Printed all double excitations greater than 0.035056 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 34.5497 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8746 % Double Excitation Contribution : 3.1254 % ||T1||/||T2|| : 5.5674 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 7 | 2 1 | 42 | | 0.978366 | +-----------------------------------------------------------------------------+ | 7 5 5 5 | 5 13 1 1 | 35 53 | 2843 | -0.061878 | | 5 5 7 5 | 2 13 1 1 | 42 53 | 2850 | -0.081468 | | 5 1 3 5 | 13 12 1 1 | 30 54 | 8562 | 0.049066 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9849 Printed all single excitations greater than 0.196850 Printed all double excitations greater than 0.035358 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 36.4037 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.4290 % Double Excitation Contribution : 3.5710 % ||T1||/||T2|| : 5.1964 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 | | 0.973914 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 4 10 1 1 | 4 10 | 490 | 0.057560 | | 5 1 7 1 | 5 10 1 1 | 45 10 | 531 | -0.066773 | | 5 1 7 1 | 12 10 1 1 | 52 10 | 538 | -0.070766 | | 5 7 3 3 | 5 6 1 1 | 22 41 | 7852 | 0.038237 | | 3 7 5 3 | 5 6 1 1 | 36 41 | 7866 | 0.039176 | | 1 7 7 3 | 2 6 1 1 | 43 41 | 7873 | 0.038914 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9828 Printed all single excitations greater than 0.196396 Printed all double excitations greater than 0.037794 ******************************************************************************* -------------------------- 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.*** SYMMETRY CLASS NR. 3 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3829346988 10.4201832170 2 1.2281900340 33.4207508984 3 1.3246883317 36.0466031522 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -195.587639356717915 @@ 3 2 -194.742384021528409 @@ 3 3 -194.645885723844174 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.4202 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9960 % Double Excitation Contribution (+/-): 0.3205 % / 0.6835 % ||T1||/||T2|| : 9.9300 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 | | 0.991089 | +-----------------------------------------------------------------------------+ | 1 5 3 5 | 4 12 1 1 | 21 52 | (-) 2775 | 0.038617 | | 1 5 3 5 | 11 12 1 1 | 28 52 | (-) 2782 | 0.041366 | | 7 5 6 6 | 7 8 1 1 | 30 45 | (+) 5330 | 0.034292 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9933 Printed all single excitations greater than 0.198993 Printed all double excitations greater than 0.020040 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 33.4208 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1076 % Double Excitation Contribution (+/-): 0.2842 % / 0.6082 % ||T1||/||T2|| : 10.5386 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 | | 0.256304 | | 5 7 | 2 1 | 42 | | 0.947047 | +-----------------------------------------------------------------------------+ | 7 5 5 5 | 5 13 1 1 | 35 53 | (-) 2843 | 0.029114 | | 5 5 7 5 | 2 13 1 1 | 42 53 | (-) 2850 | 0.028858 | | 6 5 7 6 | 1 8 1 1 | 31 45 | (+) 5331 | 0.022179 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9822 Printed all single excitations greater than 0.199106 Printed all double excitations greater than 0.018893 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 36.0466 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8459 % Double Excitation Contribution (+/-): 0.3215 % / 0.8326 % ||T1||/||T2|| : 9.2546 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 | | -0.949273 | | 5 7 | 2 1 | 42 | | 0.268503 | +-----------------------------------------------------------------------------+ | 5 1 7 1 | 5 10 1 1 | 45 10 | (+) 531 | 0.026302 | | 5 1 7 1 | 5 10 1 1 | 45 10 | (-) 531 | -0.032212 | | 5 1 7 1 | 12 10 1 1 | 52 10 | (+) 538 | 0.023033 | | 5 1 7 1 | 12 10 1 1 | 52 10 | (-) 538 | -0.035848 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9883 Printed all single excitations greater than 0.198843 Printed all double excitations greater than 0.021486 ******************************************************************************* -------------------------- 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. 31 Start vector guessed from diagonal ... selected element no. 24 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 0.8064213358 21.9438408034 2 0.8131458131 22.1268231386 3 1.5532595875 42.2663434123 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -195.164152719745829 @@ 4 2 -195.157428242454245 @@ 4 3 -194.417314468074579 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 21.9438 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.1896 % Double Excitation Contribution : 1.8104 % ||T1||/||T2|| : 7.3645 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 | | 0.699558 | | 7 6 | 1 1 | 24 | | -0.699558 | +-----------------------------------------------------------------------------+ | 7 5 6 5 | 5 4 1 1 | 28 44 | 4535 | 0.037870 | | 6 5 7 5 | 5 4 1 1 | 35 44 | 4542 | 0.037870 | | 8 6 5 6 | 3 3 1 1 | 23 57 | 5011 | -0.037870 | | 7 6 6 6 | 7 3 1 1 | 30 57 | 5018 | -0.037870 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9922 Printed all single excitations greater than 0.198181 Printed all double excitations greater than 0.026910 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 22.1268 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9744 % Double Excitation Contribution : 2.0256 % ||T1||/||T2|| : 6.9548 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 | | 0.699104 | | 7 6 | 1 1 | 24 | | 0.699104 | +-----------------------------------------------------------------------------+ | 7 5 6 5 | 5 4 1 1 | 28 44 | 4535 | -0.044736 | | 6 5 7 5 | 5 4 1 1 | 35 44 | 4542 | -0.039216 | | 8 6 5 6 | 3 3 1 1 | 23 57 | 5011 | -0.039216 | | 7 6 6 6 | 7 3 1 1 | 30 57 | 5018 | -0.044736 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9923 Printed all single excitations greater than 0.197964 Printed all double excitations greater than 0.028465 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 42.2663 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0157 % Double Excitation Contribution : 99.9843 % ||T1||/||T2|| : 0.0125 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 | | 0.008093 | | 7 6 | 1 1 | 24 | | 0.008093 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 4 1 1 | 38 41 | 2198 | 0.999916 | +=============================================================================+ Norm of Printed Amplitude Vector : 1.0000 Printed all single excitations greater than 0.002505 Printed all double excitations greater than 0.199984 ******************************************************************************* -------------------------- 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. 31 Start vector guessed from diagonal ... selected element no. 24 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 0.7813538729 21.2617204390 2 0.8066937713 21.9512541508 3 1.5532578156 42.2662951966 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -195.189220182657976 @@ 4 2 -195.163880284233784 @@ 4 3 -194.417316239970091 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 21.2617 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4439 % Double Excitation Contribution (+/-): 0.1595 % / 0.3966 % ||T1||/||T2|| : 13.3723 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 | | 0.703407 | | 7 6 | 1 1 | 24 | | 0.703407 | +-----------------------------------------------------------------------------+ | 7 5 6 5 | 5 4 1 1 | 28 44 | (-) 4535 | 0.018174 | | 6 5 7 5 | 5 4 1 1 | 35 44 | (-) 4542 | 0.015444 | | 8 6 5 6 | 3 3 1 1 | 23 57 | (-) 5011 | 0.015444 | | 7 6 6 6 | 7 3 1 1 | 30 57 | (-) 5018 | 0.018174 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9953 Printed all single excitations greater than 0.199443 Printed all double excitations greater than 0.014915 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 21.9513 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3650 % Double Excitation Contribution (+/-): 0.1659 % / 0.4691 % ||T1||/||T2|| : 12.5097 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 | | -0.703785 | | 7 6 | 1 1 | 24 | | 0.703785 | +-----------------------------------------------------------------------------+ | 7 5 6 5 | 5 4 1 1 | 28 44 | (-) 4535 | 0.021827 | | 6 5 7 5 | 5 4 1 1 | 35 44 | (-) 4542 | 0.016289 | | 8 6 5 6 | 3 3 1 1 | 23 57 | (-) 5011 | -0.016289 | | 7 6 6 6 | 7 3 1 1 | 30 57 | (-) 5018 | -0.021827 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9960 Printed all single excitations greater than 0.199364 Printed all double excitations greater than 0.015937 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 42.2663 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0632 % Double Excitation Contribution (+/-): 0.0001 % / 99.9366 % ||T1||/||T2|| : 0.0252 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 | | -0.005616 | | 3 2 | 1 1 | 7 | | 0.005616 | | 6 7 | 1 1 | 31 | | -0.015980 | | 7 6 | 1 1 | 24 | | 0.015980 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 4 1 1 | 38 41 | (-) 2198 | 0.999679 | +=============================================================================+ Norm of Printed Amplitude Vector : 1.0000 Printed all single excitations greater than 0.005030 Printed all double excitations greater than 0.199937 ******************************************************************************* -------------------------- 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. 56 Start vector guessed from diagonal ... selected element no. 63 Start vector guessed from diagonal ... selected element no.*** SYMMETRY CLASS NR. 5 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4172541886 11.3540640391 2 0.4503341193 12.2542147438 3 1.2980598701 35.3220058529 Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -195.553319866944378 @@ 5 2 -195.520239936214949 @@ 5 3 -194.672514185436654 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.3541 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7522 % Double Excitation Contribution : 2.2478 % ||T1||/||T2|| : 6.5945 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 | | -0.698565 | | 3 7 | 1 1 | 63 | | 0.698567 | +-----------------------------------------------------------------------------+ | 5 6 1 6 | 7 2 1 1 | 7 56 | 3802 | 0.036034 | | 3 6 7 6 | 7 1 1 1 | 69 55 | 3795 | 0.058204 | | 2 7 6 7 | 7 1 1 1 | 62 62 | 4271 | -0.036035 | | 3 7 7 7 | 7 1 1 1 | 69 62 | 4278 | -0.058205 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9927 Printed all single excitations greater than 0.197739 Printed all double excitations greater than 0.029985 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.2542 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.4858 % Double Excitation Contribution : 2.5142 % ||T1||/||T2|| : 6.2269 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 | | 0.697276 | | 3 7 | 1 1 | 63 | | 0.697277 | +-----------------------------------------------------------------------------+ | 5 6 1 6 | 7 2 1 1 | 7 56 | 3802 | -0.046621 | | 3 6 7 6 | 7 1 1 1 | 69 55 | 3795 | -0.059698 | | 2 7 6 7 | 7 1 1 1 | 62 62 | 4271 | -0.046621 | | 3 7 7 7 | 7 1 1 1 | 69 62 | 4278 | -0.059697 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9919 Printed all single excitations greater than 0.197470 Printed all double excitations greater than 0.031712 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 35.3220 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.7029 % Double Excitation Contribution : 4.2971 % ||T1||/||T2|| : 4.7193 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 | | 0.224655 | | 5 1 | 1 2 | 15 | | -0.938856 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 13 2 2 2 | 27 15 | 993 | 0.057121 | | 7 1 3 1 | 6 2 1 2 | 41 15 | 1007 | 0.082372 | | 1 1 5 1 | 6 2 1 2 | 48 15 | 1014 | 0.082371 | | 3 1 7 1 | 7 1 1 2 | 69 14 | 966 | -0.050600 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9754 Printed all single excitations greater than 0.195656 Printed all double excitations greater than 0.041459 ******************************************************************************* -------------------------- 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. 56 Start vector guessed from diagonal ... selected element no. 63 Start vector guessed from diagonal ... selected element no.*** SYMMETRY CLASS NR. 5 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3748872818 10.2012018605 2 0.4017837165 10.9330910785 3 1.2473485395 33.9420803525 Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -195.595686773740908 @@ 5 2 -195.568790339057728 @@ 5 3 -194.723225516025366 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.2012 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3682 % Double Excitation Contribution (+/-): 0.2139 % / 0.4179 % ||T1||/||T2|| : 12.5413 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 | | 0.702078 | | 3 7 | 1 1 | 63 | | 0.702078 | +-----------------------------------------------------------------------------+ | 5 6 1 6 | 7 2 1 1 | 7 56 | (+) 3802 | -0.019055 | | 5 6 1 6 | 7 2 1 1 | 7 56 | (-) 3802 | 0.017550 | | 3 6 7 6 | 7 1 1 1 | 69 55 | (-) 3795 | 0.020842 | | 2 7 6 7 | 7 1 1 1 | 62 62 | (-) 4271 | 0.017550 | | 3 7 7 7 | 7 1 1 1 | 69 62 | (-) 4278 | 0.020842 | | 2 7 7 6 | 1 1 1 1 | 31 24 | (+) 11406 | 0.019055 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9940 Printed all single excitations greater than 0.199367 Printed all double excitations greater than 0.015897 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.9331 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3025 % Double Excitation Contribution (+/-): 0.2018 % / 0.4957 % ||T1||/||T2|| : 11.9323 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 | | -0.703738 | | 3 7 | 1 1 | 63 | | 0.703738 | +-----------------------------------------------------------------------------+ | 5 6 1 6 | 7 2 1 1 | 7 56 | (-) 3802 | -0.022619 | | 3 6 7 6 | 7 1 1 1 | 69 55 | (-) 3795 | -0.021285 | | 2 7 6 7 | 7 1 1 1 | 62 62 | (-) 4271 | 0.022619 | | 3 7 7 7 | 7 1 1 1 | 69 62 | (-) 4278 | 0.021285 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9962 Printed all single excitations greater than 0.199301 Printed all double excitations greater than 0.016703 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 33.9421 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8462 % Double Excitation Contribution (+/-): 0.3889 % / 0.7649 % ||T1||/||T2|| : 9.2558 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 | | 0.419193 | | 1 5 | 2 1 | 44 | | 0.207722 | | 5 1 | 1 2 | 15 | | -0.869055 | +-----------------------------------------------------------------------------+ | 7 1 3 1 | 6 2 1 2 | 41 15 | (+) 1007 | 0.030566 | | 7 1 3 1 | 6 2 1 2 | 41 15 | (-) 1007 | -0.036366 | | 1 1 5 1 | 6 2 1 2 | 48 15 | (+) 1014 | 0.030566 | | 1 1 5 1 | 6 2 1 2 | 48 15 | (-) 1014 | -0.036366 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9893 Printed all single excitations greater than 0.198843 Printed all double excitations greater than 0.021483 ******************************************************************************* -------------------------- 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.*** SYMMETRY CLASS NR. 6 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4515558957 12.2874609704 2 0.5453823441 14.8406085055 3 1.3498326930 36.7308160277 Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -195.519018159830836 @@ 6 2 -195.425191711484160 @@ 6 3 -194.620741362566093 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.2875 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7683 % Double Excitation Contribution : 2.2317 % ||T1||/||T2|| : 6.6189 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 | | 0.948592 | | 1 6 | 2 1 | 40 | | -0.273707 | +-----------------------------------------------------------------------------+ | 1 5 6 5 | 9 9 1 1 | 47 49 | 6365 | -0.065337 | | 4 5 7 5 | 3 9 1 1 | 54 49 | 6372 | -0.052690 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9909 Printed all single excitations greater than 0.197756 Printed all double excitations greater than 0.029878 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.8406 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.2014 % Double Excitation Contribution : 2.7986 % ||T1||/||T2|| : 5.8934 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 | | 0.271477 | | 1 6 | 2 1 | 40 | | 0.946187 | +-----------------------------------------------------------------------------+ | 6 5 1 5 | 7 11 1 1 | 7 51 | 6433 | -0.079472 | | 6 5 1 5 | 7 11 2 1 | 14 51 | 6440 | -0.066625 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9898 Printed all single excitations greater than 0.197182 Printed all double excitations greater than 0.033458 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 36.7308 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.8641 % Double Excitation Contribution : 4.1359 % ||T1||/||T2|| : 4.8144 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 | | 0.959544 | +-----------------------------------------------------------------------------+ | 3 6 7 5 | 6 3 1 1 | 68 33 | 2276 | 0.048579 | | 7 5 3 6 | 6 7 1 1 | 41 44 | 3008 | -0.053306 | | 5 3 2 3 | 2 7 1 1 | 16 40 | 5848 | 0.044093 | | 6 5 1 5 | 3 1 1 1 | 3 41 | 5889 | -0.064865 | | 6 5 1 5 | 3 1 2 1 | 10 41 | 5896 | -0.060798 | | 2 5 7 7 | 3 5 1 1 | 33 45 | 11057 | -0.052506 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9688 Printed all single excitations greater than 0.195820 Printed all double excitations greater than 0.040674 ******************************************************************************* -------------------------- 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.*** SYMMETRY CLASS NR. 6 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4272123288 11.6250388169 2 0.5365162591 14.5993500622 3 1.3285731882 36.1523154744 Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -195.543361726789357 @@ 6 2 -195.434057796405824 @@ 6 3 -194.642000867368665 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.6250 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2862 % Double Excitation Contribution (+/-): 0.2265 % / 0.4873 % ||T1||/||T2|| : 11.7935 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 | | 0.974474 | +-----------------------------------------------------------------------------+ | 1 5 6 5 | 9 9 1 1 | 47 49 | (-) 6365 | 0.029190 | | 4 5 7 5 | 3 9 1 1 | 54 49 | (+) 6372 | -0.022544 | | 4 5 7 5 | 3 9 1 1 | 54 49 | (-) 6372 | 0.026742 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9755 Printed all single excitations greater than 0.199285 Printed all double excitations greater than 0.016898 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.5994 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1134 % Double Excitation Contribution (+/-): 0.2691 % / 0.6175 % ||T1||/||T2|| : 10.5731 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 | | 0.974793 | +-----------------------------------------------------------------------------+ | 6 5 1 5 | 7 11 1 1 | 7 51 | (-) 6433 | 0.036541 | | 6 5 1 5 | 7 11 2 1 | 14 51 | (+) 6440 | -0.029651 | | 6 5 1 5 | 7 11 2 1 | 14 51 | (-) 6440 | 0.033847 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9765 Printed all single excitations greater than 0.199111 Printed all double excitations greater than 0.018832 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 36.1523 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2619 % Double Excitation Contribution (+/-): 0.1760 % / 0.5622 % ||T1||/||T2|| : 11.5966 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 6 | 3 1 | 41 | | 0.524497 | | 2 5 | 1 1 | 32 | | -0.657186 | | 4 7 | 1 1 | 52 | | -0.524496 | +-----------------------------------------------------------------------------+ | 7 5 3 6 | 6 7 1 1 | 41 44 | (-) 3008 | -0.017255 | | 6 5 1 5 | 3 1 1 1 | 3 41 | (-) 5889 | -0.021292 | | 6 5 1 5 | 3 1 2 1 | 10 41 | (-) 5896 | -0.019834 | | 2 5 7 7 | 3 5 1 1 | 33 45 | (-) 11057 | -0.017599 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9917 Printed all single excitations greater than 0.199261 Printed all double excitations greater than 0.017183 ******************************************************************************* -------------------------- 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.*** SYMMETRY CLASS NR. 7 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4515558582 12.2874599504 2 0.5453822058 14.8406047437 3 1.3498325492 36.7308121152 Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -195.519018197318076 @@ 7 2 -195.425191849724825 @@ 7 3 -194.620741506347144 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.2875 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7683 % Double Excitation Contribution : 2.2317 % ||T1||/||T2|| : 6.6189 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 | | 0.948592 | | 1 7 | 2 1 | 43 | | -0.273707 | +-----------------------------------------------------------------------------+ | 3 5 5 5 | 4 13 1 1 | 35 53 | 8567 | -0.052691 | | 1 5 7 5 | 1 13 1 1 | 42 53 | 8574 | -0.065338 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9909 Printed all single excitations greater than 0.197756 Printed all double excitations greater than 0.029878 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.8406 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.2014 % Double Excitation Contribution : 2.7986 % ||T1||/||T2|| : 5.8934 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 | | 0.271477 | | 1 7 | 2 1 | 43 | | 0.946188 | +-----------------------------------------------------------------------------+ | 1 5 7 5 | 8 14 1 1 | 49 54 | 8635 | -0.066626 | | 7 6 1 6 | 2 1 1 1 | 2 55 | 8642 | -0.079472 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9898 Printed all single excitations greater than 0.197182 Printed all double excitations greater than 0.033458 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 36.7308 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.8639 % Double Excitation Contribution : 4.1361 % ||T1||/||T2|| : 4.8143 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 | | 0.959542 | +-----------------------------------------------------------------------------+ | 3 7 7 5 | 6 3 1 1 | 68 33 | 2276 | 0.048580 | | 5 5 1 7 | 8 10 1 1 | 8 50 | 3389 | -0.053301 | | 8 3 2 3 | 2 7 1 1 | 16 40 | 7846 | 0.044093 | | 7 5 1 5 | 3 1 1 1 | 3 41 | 7887 | -0.060799 | | 7 5 1 5 | 3 1 2 1 | 10 41 | 7894 | -0.064866 | | 4 6 5 5 | 2 5 1 1 | 22 35 | 10676 | -0.052526 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9688 Printed all single excitations greater than 0.195820 Printed all double excitations greater than 0.040675 ******************************************************************************* -------------------------- 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.*** 3 1.38839677D+00 1.52773481D-02 *** CCRED WARNING **** COMPLEX VALUE. REDUCED EIGENVALUES real part: Column 1 1 0.42724226 2 0.53651886 3 1.38839677 ==== End of matrix output ==== REDUCED EIGENVALUES imaginary part: Column 1 3 0.01527735 ==== End of matrix output ==== **WARNING CCRED: COMPLEX EIGENVALUES. SYMMETRY CLASS NR. 7 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4272123342 11.6250389652 2 0.5365153311 14.5993248087 3 1.3285757553 36.1523853284 Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -195.543361721338869 @@ 7 2 -195.434058724455781 @@ 7 3 -194.641998300280505 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.6250 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2861 % Double Excitation Contribution (+/-): 0.2265 % / 0.4873 % ||T1||/||T2|| : 11.7933 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 | | 0.974475 | +-----------------------------------------------------------------------------+ | 2 7 5 6 | 2 4 1 1 | 33 27 | (+) 5163 | 0.022546 | | 3 5 5 5 | 4 13 1 1 | 35 53 | (-) 8567 | 0.026745 | | 1 5 7 5 | 1 13 1 1 | 42 53 | (-) 8574 | 0.029192 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9755 Printed all single excitations greater than 0.199285 Printed all double excitations greater than 0.016898 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.5993 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1134 % Double Excitation Contribution (+/-): 0.2691 % / 0.6175 % ||T1||/||T2|| : 10.5729 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 | | 0.974795 | +-----------------------------------------------------------------------------+ | 5 7 2 6 | 2 5 1 1 | 16 28 | (+) 5200 | 0.029651 | | 1 5 7 5 | 8 14 1 1 | 49 54 | (-) 8635 | 0.033847 | | 7 6 1 6 | 2 1 1 1 | 2 55 | (-) 8642 | 0.036540 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9765 Printed all single excitations greater than 0.199111 Printed all double excitations greater than 0.018832 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 36.1524 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2621 % Double Excitation Contribution (+/-): 0.1759 % / 0.5619 % ||T1||/||T2|| : 11.5986 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 7 | 3 1 | 44 | | 0.524565 | | 3 5 | 1 1 | 32 | | 0.657076 | | 4 6 | 1 1 | 39 | | 0.524565 | +-----------------------------------------------------------------------------+ | 5 5 1 7 | 8 10 1 1 | 8 50 | (-) 3389 | 0.017219 | | 7 5 1 5 | 3 1 1 1 | 3 41 | (-) 7887 | 0.019829 | | 7 5 1 5 | 3 1 2 1 | 10 41 | (-) 7894 | 0.021287 | | 4 6 5 5 | 2 5 1 1 | 22 35 | (-) 10676 | 0.017588 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9917 Printed all single excitations greater than 0.199261 Printed all double excitations greater than 0.017180 ******************************************************************************* -------------------------- 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. 31 Start vector guessed from diagonal ... selected element no. 24 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 0.4172542044 11.3540644698 2 0.4223027601 11.4914426586 3 1.6775966201 45.6497261782 Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -195.553319851117863 @@ 8 2 -195.548271295418914 @@ 8 3 -194.292977435463854 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.3541 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7522 % Double Excitation Contribution : 2.2478 % ||T1||/||T2|| : 6.5945 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 | | 0.698570 | | 3 6 | 1 1 | 24 | | 0.698562 | +-----------------------------------------------------------------------------+ | 3 5 6 5 | 5 4 1 1 | 28 44 | 10004 | -0.048816 | | 2 5 7 5 | 5 4 1 1 | 35 44 | 10011 | -0.045425 | | 4 6 5 6 | 3 3 1 1 | 23 57 | 10480 | -0.045425 | | 3 6 6 6 | 7 3 1 1 | 30 57 | 10487 | -0.048816 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9924 Printed all single excitations greater than 0.197739 Printed all double excitations greater than 0.029986 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.4914 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8311 % Double Excitation Contribution : 2.1689 % ||T1||/||T2|| : 6.7161 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 | | 0.698795 | | 3 6 | 1 1 | 24 | | -0.698774 | +-----------------------------------------------------------------------------+ | 3 5 6 5 | 5 4 1 1 | 28 44 | 10004 | 0.048900 | | 2 5 7 5 | 5 4 1 1 | 35 44 | 10011 | 0.042543 | | 4 6 5 6 | 3 3 1 1 | 23 57 | 10480 | -0.042542 | | 3 6 6 6 | 7 3 1 1 | 30 57 | 10487 | -0.048903 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9925 Printed all single excitations greater than 0.197819 Printed all double excitations greater than 0.029455 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 45.6497 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0388 % Double Excitation Contribution : 99.9612 % ||T1||/||T2|| : 0.0197 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 | | -0.005094 | | 2 7 | 2 1 | 32 | | 0.011153 | | 2 7 | 3 1 | 33 | | -0.006388 | | 3 6 | 1 1 | 24 | | -0.005096 | | 3 6 | 2 1 | 25 | | 0.011153 | | 3 6 | 3 1 | 26 | | -0.006394 | +-----------------------------------------------------------------------------+ | 1 8 6 6 | 3 2 1 1 | 41 39 | 4646 | 0.706941 | | 3 5 5 6 | 7 5 1 1 | 38 42 | 7721 | 0.706991 | +=============================================================================+ Norm of Printed Amplitude Vector : 1.0000 Printed all single excitations greater than 0.003937 Printed all double excitations greater than 0.199961 ******************************************************************************* -------------------------- 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. 31 Start vector guessed from diagonal ... selected element no. 24 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 0.4017837176 10.9330911101 2 0.4243157676 11.5462193795 3 1.6777689130 45.6544145061 Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -195.568790337897184 @@ 8 2 -195.546258287902617 @@ 8 3 -194.292805142580818 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.9331 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3025 % Double Excitation Contribution (+/-): 0.2018 % / 0.4957 % ||T1||/||T2|| : 11.9323 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 | | 0.703738 | | 3 6 | 1 1 | 24 | | 0.703738 | +-----------------------------------------------------------------------------+ | 3 5 6 5 | 5 4 1 1 | 28 44 | (-) 10004 | 0.022802 | | 2 5 7 5 | 5 4 1 1 | 35 44 | (-) 10011 | 0.021101 | | 4 6 5 6 | 3 3 1 1 | 23 57 | (-) 10480 | 0.021101 | | 3 6 6 6 | 7 3 1 1 | 30 57 | (-) 10487 | 0.022802 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9962 Printed all single excitations greater than 0.199301 Printed all double excitations greater than 0.016703 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.5462 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2482 % Double Excitation Contribution (+/-): 0.2138 % / 0.5380 % ||T1||/||T2|| : 11.4899 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 | | -0.703845 | | 3 6 | 1 1 | 24 | | 0.703845 | +-----------------------------------------------------------------------------+ | 3 5 6 5 | 5 4 1 1 | 28 44 | (-) 10004 | 0.023179 | | 2 5 7 5 | 5 4 1 1 | 35 44 | (-) 10011 | 0.022947 | | 4 6 5 6 | 3 3 1 1 | 23 57 | (-) 10480 | -0.022947 | | 3 6 6 6 | 7 3 1 1 | 30 57 | (-) 10487 | -0.023179 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9965 Printed all single excitations greater than 0.199247 Printed all double excitations greater than 0.017341 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 45.6544 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0014 % Double Excitation Contribution (+/-): 99.9986 % / 0.0000 % ||T1||/||T2|| : 0.0037 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 | | 0.000768 | | 2 7 | 3 1 | 33 | | 0.002400 | | 3 6 | 1 1 | 24 | | -0.000768 | | 3 6 | 3 1 | 26 | | -0.002400 | +-----------------------------------------------------------------------------+ | 1 8 6 6 | 3 2 1 1 | 41 39 | (+) 4646 | 0.999993 | +=============================================================================+ Norm of Printed Amplitude Vector : 1.0000 Printed all single excitations greater than 0.000744 Printed all double excitations greater than 0.199999 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 : -195.9705740555406237 Iter. 1: Coupled cluster CCSD energy : -195.9666836211784471 Iter. 2: Coupled cluster CCSD energy : -195.9710019125439828 Iter. 3: Coupled cluster CCSD energy : -195.9713485947528113 Iter. 4: Coupled cluster CCSD energy : -195.9713087977992814 Iter. 5: Coupled cluster CCSD energy : -195.9713127584883239 Iter. 6: Coupled cluster CCSD energy : -195.9713119108917567 Iter. 7: Coupled cluster CCSD energy : -195.9713116230111893 Iter. 8: Coupled cluster CCSD energy : -195.9713115351469241 Iter. 9: Coupled cluster CCSD energy : -195.9713115294493093 CCSD energy converged to within 0.10D-07 is -195.971311529449 Final 2-norm of the CC vector function: 2.67549639D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -195.4947421374 Total RSTAR energy: -195.9705740555 Total CCSD energy: -195.9713115294 +--------------------------------------------+ ! 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 0.8093269462 22.0229064848 2 0.9642052647 26.2373599147 3 1.0666735530 29.0256638779 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -195.161984583237597 @@ 1 2 -195.007106264759841 @@ 1 3 -194.904637976427551 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 22.0229 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9287 % Double Excitation Contribution : 2.0713 % ||T1||/||T2|| : 6.8759 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 | | -0.698832 | | 7 7 | 1 1 | 62 | | 0.698832 | +-----------------------------------------------------------------------------+ | 6 6 6 6 | 1 1 1 1 | 55 55 | 1540 | 0.048345 | | 7 7 7 7 | 1 1 1 1 | 62 62 | 1953 | -0.048345 | | 2 2 6 6 | 1 1 1 1 | 56 56 | 7615 | 0.038320 | | 3 3 7 7 | 1 1 1 1 | 63 63 | 8035 | -0.038320 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9921 Printed all single excitations greater than 0.197918 Printed all double excitations greater than 0.028784 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 26.2374 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.0237 % Double Excitation Contribution : 2.9763 % ||T1||/||T2|| : 5.7096 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 | | 0.672634 | | 7 7 | 1 1 | 62 | | 0.672634 | +-----------------------------------------------------------------------------+ | 6 6 6 6 | 1 1 1 1 | 55 55 | 1540 | -0.046411 | | 7 6 7 6 | 1 1 1 1 | 62 55 | 1946 | -0.065329 | | 7 7 7 7 | 1 1 1 1 | 62 62 | 1953 | -0.046411 | | 2 2 6 6 | 1 1 1 1 | 56 56 | 7615 | -0.044513 | | 3 2 7 6 | 1 1 1 1 | 63 56 | 8028 | -0.039850 | | 3 3 7 7 | 1 1 1 1 | 63 63 | 8035 | -0.044513 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9586 Printed all single excitations greater than 0.197001 Printed all double excitations greater than 0.034504 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 29.0257 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.4222 % Double Excitation Contribution : 98.5778 % ||T1||/||T2|| : 0.1201 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 27 | | -0.028086 | | 3 3 | 1 1 | 34 | | -0.028086 | | 6 6 | 1 1 | 55 | | 0.077577 | | 7 7 | 1 1 | 62 | | 0.077577 | +-----------------------------------------------------------------------------+ | 2 2 6 6 | 1 1 1 1 | 56 56 | 7615 | 0.417190 | | 3 3 7 7 | 1 1 1 1 | 63 63 | 8035 | 0.417190 | | 2 3 7 6 | 1 1 1 1 | 31 24 | 11893 | 0.689790 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9152 Printed all single excitations greater than 0.023851 Printed all double excitations greater than 0.198573 -------------------------- 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 0.7441513266 20.2493876590 2 0.7786993995 21.1894885444 3 1.1130386460 30.2873222371 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -195.227160202830561 @@ 1 2 -195.192612129929984 @@ 1 3 -194.858272883438872 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 20.2494 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.5073 % Double Excitation Contribution (+/-): 0.2648 % / 0.2279 % ||T1||/||T2|| : 14.2110 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 | | 0.697653 | | 7 7 | 1 1 | 62 | | 0.697653 | +-----------------------------------------------------------------------------+ | 7 6 7 6 | 1 1 1 1 | 62 55 | (+) 1946 | -0.030219 | | 3 2 7 6 | 1 1 1 1 | 63 56 | (+) 8028 | -0.016424 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9872 Printed all single excitations greater than 0.199507 Printed all double excitations greater than 0.014039 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 21.1895 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3569 % Double Excitation Contribution (+/-): 0.1365 % / 0.5066 % ||T1||/||T2|| : 12.4298 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 | | 0.702976 | | 7 7 | 1 1 | 62 | | -0.702976 | +-----------------------------------------------------------------------------+ | 7 6 7 6 | 1 1 1 1 | 62 55 | (-) 1946 | -0.036771 | | 3 2 7 6 | 1 1 1 1 | 63 56 | (-) 8028 | -0.024475 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9951 Printed all single excitations greater than 0.199356 Printed all double excitations greater than 0.016039 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 30.2873 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.4744 % Double Excitation Contribution (+/-): 99.2528 % / 0.2728 % ||T1||/||T2|| : 0.0690 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 27 | | -0.031282 | | 3 3 | 1 1 | 34 | | -0.031282 | | 6 6 | 1 1 | 55 | | 0.036917 | | 7 7 | 1 1 | 62 | | 0.036917 | +-----------------------------------------------------------------------------+ | 3 2 7 6 | 1 1 1 1 | 63 56 | (+) 8028 | 0.987067 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9894 Printed all single excitations greater than 0.013775 Printed all double excitations greater than 0.199525 ******************************************************************************* -------------------------- 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 0.4071189110 11.0782691069 2 1.1124655220 30.2717267386 3 1.2109010240 32.9502930050 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -195.564192618428848 @@ 2 2 -194.858846007479855 @@ 2 3 -194.760410505421959 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.0783 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9267 % Double Excitation Contribution : 3.0733 % ||T1||/||T2|| : 5.6159 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 | | 0.982402 | +-----------------------------------------------------------------------------+ | 1 5 2 5 | 5 8 1 1 | 19 48 | 2557 | -0.046101 | | 6 5 5 5 | 3 8 1 1 | 33 48 | 2571 | -0.093436 | | 5 5 6 5 | 3 8 1 1 | 40 48 | 2578 | -0.071090 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9905 Printed all single excitations greater than 0.196903 Printed all double excitations greater than 0.035062 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 30.2717 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0296 % Double Excitation Contribution : 99.9704 % ||T1||/||T2|| : 0.0172 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 | | 0.005101 | | 1 2 | 2 1 | 16 | | -0.004802 | | 2 1 | 1 2 | 8 | | 0.014125 | | 5 6 | 2 1 | 39 | | 0.006240 | +-----------------------------------------------------------------------------+ | 2 1 5 5 | 1 8 1 1 | 32 50 | 8348 | 0.315003 | | 1 1 6 5 | 1 8 1 1 | 39 50 | 8355 | -0.414183 | | 3 3 6 5 | 3 4 1 1 | 26 35 | 10680 | 0.790569 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9466 Printed all single excitations greater than 0.003441 Printed all double excitations greater than 0.199970 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 32.9503 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 12.1884 % Double Excitation Contribution : 87.8116 % ||T1||/||T2|| : 0.3726 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 6 | 2 1 | 39 | | -0.338703 | +-----------------------------------------------------------------------------+ | 2 1 5 5 | 1 8 1 1 | 32 50 | 8348 | -0.678317 | | 1 1 6 5 | 1 8 1 1 | 39 50 | 8355 | -0.405613 | | 1 1 6 5 | 9 9 1 1 | 47 51 | 8417 | -0.225281 | | 3 3 6 5 | 3 4 1 1 | 26 35 | 10680 | -0.275858 | | 3 3 6 5 | 4 4 1 1 | 27 35 | 10681 | -0.242494 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9618 Printed all single excitations greater than 0.069824 Printed all double excitations greater than 0.187416 ******************************************************************************* -------------------------- 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 0.3884948474 10.5714825549 2 1.0614947351 28.8847410726 3 1.1080504069 30.1515853455 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -195.582816682095029 @@ 2 2 -194.909816794387893 @@ 2 3 -194.863261122575011 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.5715 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0909 % Double Excitation Contribution (+/-): 0.2396 % / 0.6695 % ||T1||/||T2|| : 10.4402 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 | | 0.991154 | +-----------------------------------------------------------------------------+ | 6 5 5 5 | 3 8 1 1 | 33 48 | (-) 2571 | 0.041646 | | 5 5 6 5 | 3 8 1 1 | 40 48 | (+) 2578 | -0.028839 | | 5 5 6 5 | 3 8 1 1 | 40 48 | (-) 2578 | 0.036474 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9931 Printed all single excitations greater than 0.199089 Printed all double excitations greater than 0.019069 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 28.8847 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0784 % Double Excitation Contribution (+/-): 45.7791 % / 54.1425 % ||T1||/||T2|| : 0.0280 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 | | 0.022220 | | 1 2 | 2 1 | 16 | | -0.006473 | | 2 1 | 1 2 | 8 | | 0.015214 | +-----------------------------------------------------------------------------+ | 2 1 5 5 | 1 8 1 1 | 32 50 | (-) 8348 | 0.537635 | | 1 1 6 5 | 1 8 1 1 | 39 50 | (+) 8355 | 0.644815 | | 1 1 6 5 | 1 8 1 1 | 39 50 | (-) 8355 | 0.238426 | | 3 3 6 5 | 3 4 1 1 | 26 35 | (-) 10680 | -0.378518 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9517 Printed all single excitations greater than 0.005602 Printed all double excitations greater than 0.199922 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 30.1516 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.6254 % Double Excitation Contribution (+/-): 52.4243 % / 45.9502 % ||T1||/||T2|| : 0.1285 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 | | -0.064423 | | 5 6 | 2 1 | 39 | | 0.105801 | +-----------------------------------------------------------------------------+ | 2 1 5 5 | 1 8 1 1 | 32 50 | (-) 8348 | -0.525584 | | 1 1 6 5 | 1 8 1 1 | 39 50 | (+) 8355 | 0.687797 | | 4 1 7 5 | 3 9 1 1 | 54 51 | (+) 8424 | -0.203433 | | 3 3 6 5 | 3 4 1 1 | 26 35 | (-) 10680 | 0.336454 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9588 Printed all single excitations greater than 0.025498 Printed all double excitations greater than 0.198368 ******************************************************************************* -------------------------- 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 0.4071189111 11.0782691097 2 1.1124655213 30.2717267202 3 1.2109010241 32.9502930072 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -195.564192618325450 @@ 3 2 -194.858846008157798 @@ 3 3 -194.760410505344169 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.0783 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9267 % Double Excitation Contribution : 3.0733 % ||T1||/||T2|| : 5.6159 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 | | 0.982402 | +-----------------------------------------------------------------------------+ | 3 5 1 5 | 7 12 1 1 | 7 52 | 2761 | -0.046101 | | 1 5 3 5 | 4 12 1 1 | 21 52 | 2775 | -0.071090 | | 1 5 3 5 | 11 12 1 1 | 28 52 | 2782 | -0.093436 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9905 Printed all single excitations greater than 0.196903 Printed all double excitations greater than 0.035062 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 30.2717 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0296 % Double Excitation Contribution : 99.9704 % ||T1||/||T2|| : 0.0172 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 | | 0.005102 | | 1 3 | 2 1 | 19 | | -0.004803 | | 3 1 | 1 2 | 8 | | 0.014125 | | 5 7 | 2 1 | 42 | | 0.006240 | +-----------------------------------------------------------------------------+ | 5 1 3 5 | 6 12 1 1 | 23 54 | 8555 | -0.414159 | | 5 1 3 5 | 13 12 1 1 | 30 54 | 8562 | 0.314979 | | 2 1 7 6 | 1 7 1 1 | 31 45 | 11055 | 0.790593 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9466 Printed all single excitations greater than 0.003441 Printed all double excitations greater than 0.199970 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 32.9503 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 12.1884 % Double Excitation Contribution : 87.8116 % ||T1||/||T2|| : 0.3726 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 7 | 2 1 | 42 | | -0.338703 | +-----------------------------------------------------------------------------+ | 5 1 3 5 | 6 12 1 1 | 23 54 | 8555 | -0.405591 | | 5 1 3 5 | 13 12 1 1 | 30 54 | 8562 | -0.678339 | | 1 1 7 5 | 4 13 1 1 | 45 55 | 8631 | -0.225286 | | 2 1 7 6 | 1 7 1 1 | 31 45 | 11055 | -0.275836 | | 2 1 7 6 | 2 7 1 1 | 32 45 | 11056 | -0.242489 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9618 Printed all single excitations greater than 0.069824 Printed all double excitations greater than 0.187416 ******************************************************************************* -------------------------- 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 0.3884948474 10.5714825554 2 1.0614947351 28.8847410745 3 1.1080504068 30.1515853431 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -195.582816682079198 @@ 3 2 -194.909816794317464 @@ 3 3 -194.863261122661640 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.5715 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0909 % Double Excitation Contribution (+/-): 0.2396 % / 0.6695 % ||T1||/||T2|| : 10.4402 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 | | 0.991154 | +-----------------------------------------------------------------------------+ | 1 5 3 5 | 4 12 1 1 | 21 52 | (-) 2775 | 0.036474 | | 1 5 3 5 | 11 12 1 1 | 28 52 | (-) 2782 | 0.041646 | | 7 5 6 6 | 7 8 1 1 | 30 45 | (+) 5330 | 0.028839 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9931 Printed all single excitations greater than 0.199089 Printed all double excitations greater than 0.019069 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 28.8847 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0784 % Double Excitation Contribution (+/-): 45.7791 % / 54.1425 % ||T1||/||T2|| : 0.0280 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 | | -0.022220 | | 1 3 | 2 1 | 19 | | 0.006473 | | 3 1 | 1 2 | 8 | | -0.015214 | +-----------------------------------------------------------------------------+ | 5 1 3 5 | 6 12 1 1 | 23 54 | (-) 8555 | -0.238469 | | 5 1 3 5 | 13 12 1 1 | 30 54 | (-) 8562 | -0.537592 | | 2 1 7 6 | 1 7 1 1 | 31 45 | (+) 11055 | 0.644815 | | 2 1 7 6 | 1 7 1 1 | 31 45 | (-) 11055 | 0.378561 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9517 Printed all single excitations greater than 0.005602 Printed all double excitations greater than 0.199922 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 30.1516 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.6254 % Double Excitation Contribution (+/-): 52.4243 % / 45.9502 % ||T1||/||T2|| : 0.1285 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 | | -0.064423 | | 5 7 | 2 1 | 42 | | 0.105801 | +-----------------------------------------------------------------------------+ | 5 1 3 5 | 13 12 1 1 | 30 54 | (-) 8562 | -0.525567 | | 2 1 7 6 | 1 7 1 1 | 31 45 | (+) 11055 | -0.687797 | | 2 1 7 6 | 1 7 1 1 | 31 45 | (-) 11055 | 0.336470 | | 2 1 7 6 | 2 7 1 1 | 32 45 | (+) 11056 | 0.203433 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9588 Printed all single excitations greater than 0.025498 Printed all double excitations greater than 0.198368 ******************************************************************************* -------------------------- 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 0.8034599167 21.8632564907 2 0.8093269693 22.0229071118 3 1.0834197672 29.4813515457 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -195.167851612747626 @@ 4 2 -195.161984560198675 @@ 4 3 -194.887891762257340 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 21.8633 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.5795 % Double Excitation Contribution : 2.4205 % ||T1||/||T2|| : 6.3493 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 | | 0.697258 | | 7 6 | 1 1 | 24 | | -0.697258 | +-----------------------------------------------------------------------------+ | 7 5 6 5 | 5 4 1 1 | 28 44 | 4535 | 0.043009 | | 6 5 7 5 | 5 4 1 1 | 35 44 | 4542 | 0.043009 | | 8 6 5 6 | 3 3 1 1 | 23 57 | 5011 | -0.043009 | | 7 6 6 6 | 7 3 1 1 | 30 57 | 5018 | -0.043009 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9898 Printed all single excitations greater than 0.197565 Printed all double excitations greater than 0.031116 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 22.0229 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.0964 % Double Excitation Contribution : 2.9036 % ||T1||/||T2|| : 5.7828 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 | | 0.695857 | | 7 6 | 1 1 | 24 | | 0.695857 | +-----------------------------------------------------------------------------+ | 7 5 6 5 | 5 4 1 1 | 28 44 | 4535 | -0.053321 | | 6 5 7 5 | 5 4 1 1 | 35 44 | 4542 | -0.042949 | | 8 6 5 6 | 3 3 1 1 | 23 57 | 5011 | -0.042949 | | 7 6 6 6 | 7 3 1 1 | 30 57 | 5018 | -0.053321 | | 4 1 5 5 | 2 3 1 1 | 22 45 | 9998 | -0.043472 | | 6 2 3 6 | 4 3 1 1 | 17 58 | 10474 | -0.043472 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9908 Printed all single excitations greater than 0.197075 Printed all double excitations greater than 0.034080 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 29.4814 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.2098 % Double Excitation Contribution : 99.7902 % ||T1||/||T2|| : 0.0459 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 | | -0.014058 | | 3 2 | 1 1 | 7 | | -0.014058 | | 6 7 | 1 1 | 31 | | 0.029089 | | 7 6 | 1 1 | 24 | | 0.029089 | +-----------------------------------------------------------------------------+ | 4 1 6 6 | 1 4 1 1 | 39 42 | 7685 | -0.627502 | | 4 1 5 5 | 2 3 1 1 | 22 45 | 9998 | 0.487167 | | 6 2 3 6 | 4 3 1 1 | 17 58 | 10474 | 0.487167 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9330 Printed all single excitations greater than 0.009162 Printed all double excitations greater than 0.199790 ******************************************************************************* -------------------------- 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 0.7786993976 21.1894884934 2 0.8030640840 21.8524853349 3 1.0453451486 28.4452884719 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -195.192612131804253 @@ 4 2 -195.168247445449651 @@ 4 3 -194.925966380801839 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 21.1895 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3569 % Double Excitation Contribution (+/-): 0.1365 % / 0.5066 % ||T1||/||T2|| : 12.4298 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 | | 0.702976 | | 7 6 | 1 1 | 24 | | 0.702976 | +-----------------------------------------------------------------------------+ | 7 5 6 5 | 5 4 1 1 | 28 44 | (-) 4535 | 0.021122 | | 7 6 6 6 | 7 3 1 1 | 30 57 | (-) 5018 | 0.021122 | | 4 1 5 5 | 2 3 1 1 | 22 45 | (-) 9998 | 0.016515 | | 6 2 3 6 | 4 3 1 1 | 17 58 | (-) 10474 | 0.016515 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9949 Printed all single excitations greater than 0.199356 Printed all double excitations greater than 0.016039 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 21.8525 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2115 % Double Excitation Contribution (+/-): 0.1397 % / 0.6488 % ||T1||/||T2|| : 11.2170 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 | | -0.703120 | | 7 6 | 1 1 | 24 | | 0.703120 | +-----------------------------------------------------------------------------+ | 7 5 6 5 | 5 4 1 1 | 28 44 | (-) 4535 | 0.026355 | | 7 6 6 6 | 7 3 1 1 | 30 57 | (-) 5018 | -0.026355 | | 4 1 5 5 | 2 3 1 1 | 22 45 | (-) 9998 | 0.022809 | | 6 2 3 6 | 4 3 1 1 | 17 58 | (-) 10474 | -0.022809 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9956 Printed all single excitations greater than 0.199210 Printed all double excitations greater than 0.017760 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 28.4453 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.4672 % Double Excitation Contribution (+/-): 0.1932 % / 99.3395 % ||T1||/||T2|| : 0.0685 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 | | -0.048150 | | 7 6 | 1 1 | 24 | | 0.048150 | +-----------------------------------------------------------------------------+ | 4 1 6 6 | 1 4 1 1 | 39 42 | (-) 7685 | -0.658064 | | 4 1 5 5 | 2 3 1 1 | 22 45 | (-) 9998 | -0.484178 | | 6 2 3 6 | 4 3 1 1 | 17 58 | (-) 10474 | 0.484178 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9521 Printed all single excitations greater than 0.013671 Printed all double excitations greater than 0.199532 ******************************************************************************* -------------------------- 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 0.4174601098 11.3596674405 2 0.4511027086 12.2751291228 3 1.1906061212 32.3980406076 Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -195.553851419634356 @@ 5 2 -195.520208820814844 @@ 5 3 -194.780705408218097 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.3597 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.4305 % Double Excitation Contribution : 2.5695 % ||T1||/||T2|| : 6.1578 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 | | -0.697374 | | 3 7 | 1 1 | 63 | | 0.697373 | +-----------------------------------------------------------------------------+ | 5 6 1 6 | 7 2 1 1 | 7 56 | 3802 | 0.033656 | | 3 6 7 6 | 7 1 1 1 | 69 55 | 3795 | 0.068212 | | 2 7 6 7 | 7 1 1 1 | 62 62 | 4271 | -0.033656 | | 3 7 7 7 | 7 1 1 1 | 69 62 | 4278 | -0.068212 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9921 Printed all single excitations greater than 0.197414 Printed all double excitations greater than 0.032059 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.2751 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.2160 % Double Excitation Contribution : 2.7840 % ||T1||/||T2|| : 5.9093 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 | | 0.696261 | | 3 7 | 1 1 | 63 | | 0.696261 | +-----------------------------------------------------------------------------+ | 5 6 1 6 | 7 2 1 1 | 7 56 | 3802 | -0.045878 | | 3 6 7 6 | 7 1 1 1 | 69 55 | 3795 | -0.067268 | | 2 7 6 7 | 7 1 1 1 | 62 62 | 4271 | -0.045878 | | 3 7 7 7 | 7 1 1 1 | 69 62 | 4278 | -0.067268 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9914 Printed all single excitations greater than 0.197196 Printed all double excitations greater than 0.033370 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 32.3980 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.6443 % Double Excitation Contribution : 98.3557 % ||T1||/||T2|| : 0.1293 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 | | -0.097672 | | 5 1 | 1 2 | 15 | | 0.080499 | +-----------------------------------------------------------------------------+ | 2 5 5 6 | 7 2 1 1 | 38 39 | 6782 | 0.612734 | | 2 5 5 6 | 7 3 1 1 | 38 40 | 6836 | -0.293133 | | 4 5 6 7 | 3 2 1 1 | 41 42 | 9863 | 0.612330 | | 4 5 6 7 | 3 3 1 1 | 41 43 | 9917 | -0.292935 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9686 Printed all single excitations greater than 0.025646 Printed all double excitations greater than 0.198349 ******************************************************************************* -------------------------- 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 0.3747758221 10.1981688887 2 0.4024138871 10.9502388923 3 1.1419829393 31.0749365217 Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -195.596535707314189 @@ 5 2 -195.568897642384854 @@ 5 3 -194.829328590180239 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.1982 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3720 % Double Excitation Contribution (+/-): 0.1858 % / 0.4422 % ||T1||/||T2|| : 12.5791 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 | | 0.701983 | | 3 7 | 1 1 | 63 | | 0.701983 | +-----------------------------------------------------------------------------+ | 5 6 1 6 | 7 2 1 1 | 7 56 | (+) 3802 | -0.018720 | | 5 6 1 6 | 7 2 1 1 | 7 56 | (-) 3802 | 0.017151 | | 3 6 7 6 | 7 1 1 1 | 69 55 | (-) 3795 | 0.022921 | | 2 7 6 7 | 7 1 1 1 | 62 62 | (-) 4271 | 0.017151 | | 3 7 7 7 | 7 1 1 1 | 69 62 | (-) 4278 | 0.022920 | | 2 7 7 6 | 1 1 1 1 | 31 24 | (+) 11406 | 0.018720 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9939 Printed all single excitations greater than 0.199371 Printed all double excitations greater than 0.015849 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.9502 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3019 % Double Excitation Contribution (+/-): 0.1551 % / 0.5430 % ||T1||/||T2|| : 11.9269 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 | | -0.703682 | | 3 7 | 1 1 | 63 | | 0.703681 | +-----------------------------------------------------------------------------+ | 5 6 1 6 | 7 2 1 1 | 7 56 | (-) 3802 | -0.024438 | | 3 6 7 6 | 7 1 1 1 | 69 55 | (-) 3795 | -0.023027 | | 2 7 6 7 | 7 1 1 1 | 62 62 | (-) 4271 | 0.024437 | | 3 7 7 7 | 7 1 1 1 | 69 62 | (-) 4278 | 0.023027 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9963 Printed all single excitations greater than 0.199301 Printed all double excitations greater than 0.016710 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 31.0749 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0004 % Double Excitation Contribution (+/-): 0.0717 % / 99.9279 % ||T1||/||T2|| : 0.0021 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 5 | 3 1 | 45 | | 0.000499 | | 2 6 | 1 1 | 56 | | 0.000669 | | 2 6 | 3 1 | 58 | | 0.001094 | | 3 7 | 1 1 | 63 | | -0.000668 | | 3 7 | 3 1 | 65 | | -0.001093 | | 6 2 | 1 1 | 29 | | -0.000449 | | 7 3 | 1 1 | 36 | | 0.000447 | +-----------------------------------------------------------------------------+ | 2 5 5 6 | 7 2 1 1 | 38 39 | (-) 6782 | 0.686752 | | 4 5 6 7 | 3 2 1 1 | 41 42 | (-) 9863 | -0.686752 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9712 Printed all single excitations greater than 0.000410 Printed all double excitations greater than 0.200000 ******************************************************************************* -------------------------- 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 0.4524370576 12.3114386061 2 0.5472402606 14.8911649870 3 1.1156820808 30.3592537555 Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -195.518874471815053 @@ 6 2 -195.424071268825884 @@ 6 3 -194.855629448699148 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.3114 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.5144 % Double Excitation Contribution : 2.4856 % ||T1||/||T2|| : 6.2635 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 | | 0.946690 | | 1 6 | 2 1 | 40 | | -0.275293 | +-----------------------------------------------------------------------------+ | 6 5 1 5 | 6 9 1 1 | 6 49 | 6324 | 0.031814 | | 1 5 6 5 | 9 9 1 1 | 47 49 | 6365 | -0.072069 | | 4 5 7 5 | 3 9 1 1 | 54 49 | 6372 | -0.051147 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9904 Printed all single excitations greater than 0.197499 Printed all double excitations greater than 0.031532 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.8912 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9096 % Double Excitation Contribution : 3.0904 % ||T1||/||T2|| : 5.5998 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 | | 0.272730 | | 1 6 | 2 1 | 40 | | 0.944086 | +-----------------------------------------------------------------------------+ | 7 5 3 6 | 6 7 1 1 | 41 44 | 3008 | 0.041454 | | 6 5 1 5 | 7 11 1 1 | 7 51 | 6433 | -0.086363 | | 6 5 1 5 | 7 11 2 1 | 14 51 | 6440 | -0.063682 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9894 Printed all single excitations greater than 0.196885 Printed all double excitations greater than 0.035159 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 30.3593 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.2531 % Double Excitation Contribution : 99.7469 % ||T1||/||T2|| : 0.0504 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 | | 0.013834 | | 1 6 | 2 1 | 40 | | 0.015184 | | 2 5 | 1 1 | 32 | | 0.039025 | | 5 2 | 1 1 | 15 | | 0.022861 | +-----------------------------------------------------------------------------+ | 7 5 3 6 | 6 7 1 1 | 41 44 | 3008 | -0.706804 | | 3 7 6 5 | 2 5 1 1 | 25 35 | 10679 | -0.640598 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9552 Printed all single excitations greater than 0.010062 Printed all double excitations greater than 0.199747 ******************************************************************************* -------------------------- 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 0.4280116782 11.6467902227 2 0.5384830470 14.6528690820 3 1.0934120937 29.7532565827 Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -195.543299851217142 @@ 6 2 -195.432828482467187 @@ 6 3 -194.877899435705217 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.6468 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2797 % Double Excitation Contribution (+/-): 0.1872 % / 0.5331 % ||T1||/||T2|| : 11.7398 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 | | 0.974272 | +-----------------------------------------------------------------------------+ | 1 5 6 5 | 9 9 1 1 | 47 49 | (-) 6365 | 0.032820 | | 4 5 7 5 | 3 9 1 1 | 54 49 | (+) 6372 | -0.020047 | | 4 5 7 5 | 3 9 1 1 | 54 49 | (-) 6372 | 0.027115 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9754 Printed all single excitations greater than 0.199278 Printed all double excitations greater than 0.016975 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.6529 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1241 % Double Excitation Contribution (+/-): 0.2137 % / 0.6622 % ||T1||/||T2|| : 10.6382 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 | | 0.974566 | +-----------------------------------------------------------------------------+ | 6 5 1 5 | 7 11 1 1 | 7 51 | (-) 6433 | 0.038153 | | 6 5 1 5 | 7 11 2 1 | 14 51 | (+) 6440 | -0.024964 | | 6 5 1 5 | 7 11 2 1 | 14 51 | (-) 6440 | 0.033326 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9762 Printed all single excitations greater than 0.199122 Printed all double excitations greater than 0.018718 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 29.7533 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.3137 % Double Excitation Contribution (+/-): 10.9631 % / 88.7231 % ||T1||/||T2|| : 0.0561 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 | | 0.013717 | | 2 5 | 1 1 | 32 | | 0.047627 | | 5 2 | 1 1 | 15 | | -0.021882 | +-----------------------------------------------------------------------------+ | 5 5 1 6 | 5 13 1 1 | 5 50 | (-) 3386 | -0.202639 | | 7 5 3 6 | 6 7 1 1 | 41 44 | (-) 3008 | 0.483129 | | 3 7 6 5 | 2 5 1 1 | 25 35 | (+) 10679 | 0.322440 | | 3 7 6 5 | 2 5 1 1 | 25 35 | (-) 10679 | 0.746022 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9685 Printed all single excitations greater than 0.011202 Printed all double excitations greater than 0.199686 ******************************************************************************* -------------------------- 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 0.4524370575 12.3114386038 2 0.5472402607 14.8911649892 3 1.1156820806 30.3592537508 Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -195.518874471899949 @@ 7 2 -195.424071268743035 @@ 7 3 -194.855629448871667 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.3114 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.5144 % Double Excitation Contribution : 2.4856 % ||T1||/||T2|| : 6.2635 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 | | 0.946690 | | 1 7 | 2 1 | 43 | | -0.275293 | +-----------------------------------------------------------------------------+ | 3 5 5 5 | 4 13 1 1 | 35 53 | 8567 | -0.051147 | | 1 5 7 5 | 7 12 1 1 | 48 52 | 8526 | 0.031814 | | 1 5 7 5 | 1 13 1 1 | 42 53 | 8574 | -0.072069 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9904 Printed all single excitations greater than 0.197499 Printed all double excitations greater than 0.031532 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.8912 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9096 % Double Excitation Contribution : 3.0904 % ||T1||/||T2|| : 5.5998 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 | | 0.272730 | | 1 7 | 2 1 | 43 | | 0.944086 | +-----------------------------------------------------------------------------+ | 5 5 1 7 | 8 10 1 1 | 8 50 | 3389 | 0.041454 | | 1 5 7 5 | 8 14 1 1 | 49 54 | 8635 | -0.063682 | | 7 6 1 6 | 2 1 1 1 | 2 55 | 8642 | -0.086363 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9894 Printed all single excitations greater than 0.196885 Printed all double excitations greater than 0.035159 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 30.3593 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.2531 % Double Excitation Contribution : 99.7469 % ||T1||/||T2|| : 0.0504 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 | | 0.013834 | | 1 7 | 2 1 | 43 | | 0.015184 | | 3 5 | 1 1 | 32 | | 0.039025 | | 5 3 | 1 1 | 18 | | 0.022861 | +-----------------------------------------------------------------------------+ | 5 5 1 7 | 8 10 1 1 | 8 50 | 3389 | -0.706796 | | 3 5 6 6 | 7 8 1 1 | 30 45 | 11054 | -0.640606 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9552 Printed all single excitations greater than 0.010062 Printed all double excitations greater than 0.199747 ******************************************************************************* -------------------------- 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 0.4280116757 11.6467901533 2 0.5384830444 14.6528690114 3 1.0934120953 29.7532566239 Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -195.543299853767337 @@ 7 2 -195.432828485062743 @@ 7 3 -194.877899434191704 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.6468 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2797 % Double Excitation Contribution (+/-): 0.1872 % / 0.5331 % ||T1||/||T2|| : 11.7398 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 | | 0.974272 | +-----------------------------------------------------------------------------+ | 2 7 5 6 | 2 4 1 1 | 33 27 | (+) 5163 | 0.020047 | | 3 5 5 5 | 4 13 1 1 | 35 53 | (-) 8567 | 0.027115 | | 1 5 7 5 | 1 13 1 1 | 42 53 | (-) 8574 | 0.032820 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9754 Printed all single excitations greater than 0.199278 Printed all double excitations greater than 0.016975 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.6529 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1241 % Double Excitation Contribution (+/-): 0.2137 % / 0.6622 % ||T1||/||T2|| : 10.6382 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 | | 0.974566 | +-----------------------------------------------------------------------------+ | 5 7 2 6 | 2 5 1 1 | 16 28 | (+) 5200 | 0.024964 | | 1 5 7 5 | 8 14 1 1 | 49 54 | (-) 8635 | 0.033326 | | 7 6 1 6 | 2 1 1 1 | 2 55 | (-) 8642 | 0.038153 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9762 Printed all single excitations greater than 0.199122 Printed all double excitations greater than 0.018718 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 29.7533 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.3137 % Double Excitation Contribution (+/-): 10.9632 % / 88.7231 % ||T1||/||T2|| : 0.0561 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 | | 0.013717 | | 3 5 | 1 1 | 32 | | 0.047627 | | 5 3 | 1 1 | 18 | | -0.021882 | +-----------------------------------------------------------------------------+ | 5 5 1 7 | 8 10 1 1 | 8 50 | (-) 3389 | 0.483133 | | 1 5 5 7 | 2 4 1 1 | 44 44 | (+) 3011 | -0.322441 | | 1 5 5 7 | 2 4 1 1 | 44 44 | (-) 3011 | -0.202643 | | 3 5 6 6 | 7 8 1 1 | 30 45 | (-) 11054 | 0.746018 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9685 Printed all single excitations greater than 0.011202 Printed all double excitations greater than 0.199686 ******************************************************************************* -------------------------- 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 0.4174599890 11.3596641520 2 0.4225893816 11.4992420245 3 1.1664633197 31.7410815599 Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -195.553851540485056 @@ 8 2 -195.548722147896314 @@ 8 3 -194.804848209723446 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.3597 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.4305 % Double Excitation Contribution : 2.5695 % ||T1||/||T2|| : 6.1578 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 | | 0.697373 | | 3 6 | 1 1 | 24 | | 0.697374 | +-----------------------------------------------------------------------------+ | 3 5 6 5 | 5 4 1 1 | 28 44 | 10004 | -0.055354 | | 2 5 7 5 | 5 4 1 1 | 35 44 | 10011 | -0.046516 | | 4 6 5 6 | 3 3 1 1 | 23 57 | 10480 | -0.046516 | | 3 6 6 6 | 7 3 1 1 | 30 57 | 10487 | -0.055354 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9915 Printed all single excitations greater than 0.197414 Printed all double excitations greater than 0.032059 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.4992 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.5684 % Double Excitation Contribution : 2.4316 % ||T1||/||T2|| : 6.3344 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 | | 0.697797 | | 3 6 | 1 1 | 24 | | -0.697797 | +-----------------------------------------------------------------------------+ | 3 5 6 5 | 5 4 1 1 | 28 44 | 10004 | 0.055324 | | 2 5 7 5 | 5 4 1 1 | 35 44 | 10011 | 0.043143 | | 4 6 5 6 | 3 3 1 1 | 23 57 | 10480 | -0.043143 | | 3 6 6 6 | 7 3 1 1 | 30 57 | 10487 | -0.055324 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9918 Printed all single excitations greater than 0.197553 Printed all double excitations greater than 0.031187 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 31.7411 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0053 % Double Excitation Contribution : 99.9947 % ||T1||/||T2|| : 0.0073 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 | | 0.004102 | | 2 7 | 3 1 | 33 | | -0.002616 | | 3 6 | 2 1 | 25 | | 0.004102 | | 3 6 | 3 1 | 26 | | -0.002616 | +-----------------------------------------------------------------------------+ | 1 8 6 6 | 3 2 1 1 | 41 39 | 4646 | 0.618427 | | 1 8 6 6 | 3 3 1 1 | 41 40 | 4700 | -0.298378 | | 3 5 5 6 | 7 5 1 1 | 38 42 | 7721 | 0.618467 | | 3 5 5 6 | 7 6 1 1 | 38 43 | 7775 | -0.298357 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9711 Printed all single excitations greater than 0.002000 Printed all double excitations greater than 0.199995 ******************************************************************************* -------------------------- 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 0.4024137575 10.9502353658 2 0.4250139632 11.5652182477 3 1.1213873349 30.5145016193 Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -195.568897771981909 @@ 8 2 -195.546297566231175 @@ 8 3 -194.849924194507793 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.9502 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3019 % Double Excitation Contribution (+/-): 0.1551 % / 0.5430 % ||T1||/||T2|| : 11.9269 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 | | 0.703682 | | 3 6 | 1 1 | 24 | | 0.703682 | +-----------------------------------------------------------------------------+ | 3 5 6 5 | 5 4 1 1 | 28 44 | (-) 10004 | 0.025213 | | 2 5 7 5 | 5 4 1 1 | 35 44 | (-) 10011 | 0.022252 | | 4 6 5 6 | 3 3 1 1 | 23 57 | (-) 10480 | 0.022252 | | 3 6 6 6 | 7 3 1 1 | 30 57 | (-) 10487 | 0.025213 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9963 Printed all single excitations greater than 0.199301 Printed all double excitations greater than 0.016710 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.5652 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2455 % Double Excitation Contribution (+/-): 0.1661 % / 0.5884 % ||T1||/||T2|| : 11.4691 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 | | -0.703787 | | 3 6 | 1 1 | 24 | | 0.703787 | +-----------------------------------------------------------------------------+ | 3 5 6 5 | 5 4 1 1 | 28 44 | (-) 10004 | 0.025147 | | 2 5 7 5 | 5 4 1 1 | 35 44 | (-) 10011 | 0.023705 | | 4 6 5 6 | 3 3 1 1 | 23 57 | (-) 10480 | -0.023705 | | 3 6 6 6 | 7 3 1 1 | 30 57 | (-) 10487 | -0.025147 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9965 Printed all single excitations greater than 0.199244 Printed all double excitations greater than 0.017372 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 30.5145 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0218 % Double Excitation Contribution (+/-): 11.5534 % / 88.4248 % ||T1||/||T2|| : 0.0148 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 | | 0.007798 | | 2 7 | 3 1 | 33 | | -0.005585 | | 2 7 | 5 1 | 35 | | -0.002980 | | 3 6 | 2 1 | 25 | | -0.007798 | | 3 6 | 3 1 | 26 | | 0.005585 | | 3 6 | 5 1 | 28 | | 0.002980 | +-----------------------------------------------------------------------------+ | 1 8 6 6 | 3 2 1 1 | 41 39 | (+) 4646 | -0.331963 | | 1 8 6 6 | 3 2 1 1 | 41 39 | (-) 4646 | 0.583976 | | 1 8 6 6 | 3 3 1 1 | 41 40 | (-) 4700 | -0.276160 | | 3 5 5 6 | 7 5 1 1 | 38 42 | (-) 7721 | -0.583976 | | 3 5 5 6 | 7 6 1 1 | 38 43 | (-) 7775 | 0.276160 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9721 Printed all single excitations greater than 0.002954 Printed all double excitations greater than 0.199978 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 : -195.9713115294493093 Iter. 1: Coupled cluster CC3 energy : -195.9805160626334839 Iter. 2: Coupled cluster CC3 energy : -195.9802988615012111 Iter. 3: Coupled cluster CC3 energy : -195.9804184966713194 Iter. 4: Coupled cluster CC3 energy : -195.9804430329229774 Iter. 5: Coupled cluster CC3 energy : -195.9804357800688308 Iter. 6: Coupled cluster CC3 energy : -195.9804360304202078 Iter. 7: Coupled cluster CC3 energy : -195.9804360915668155 Iter. 8: Coupled cluster CC3 energy : -195.9804360637897105 Iter. 9: Coupled cluster CC3 energy : -195.9804360668819925 CC3 energy converged to within 0.10D-07 is -195.980436066882 Final 2-norm of the CC vector function: 1.06525542D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -195.4947421374 Total RSTAR energy: -195.9713115294 Total CC3 energy: -195.9804360669 +--------------------------------------------+ ! 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= 1.066674 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.8074754596 21.9725249704 2 0.8705457288 23.6887542989 3 0.8868362228 24.1320411889 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -195.172960607315360 @@ 1 2 -195.109890338074649 @@ 1 3 -195.093599844120348 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 21.9725 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.1303 % Double Excitation Contribution : 3.8697 % ||T1||/||T2|| : 4.9842 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 | | -0.692336 | | 7 7 | 1 1 | 62 | | 0.692336 | +-----------------------------------------------------------------------------+ | 6 6 6 6 | 1 1 1 1 | 55 55 | 1540 | 0.051003 | | 7 7 7 7 | 1 1 1 1 | 62 62 | 1953 | -0.051003 | | 2 2 6 6 | 1 1 1 1 | 56 56 | 7615 | 0.088775 | | 3 3 7 7 | 1 1 1 1 | 63 63 | 8035 | -0.088775 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9898 Printed all single excitations greater than 0.196092 Printed all double excitations greater than 0.039343 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 23.6888 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.6047 % Double Excitation Contribution : 99.3953 % ||T1||/||T2|| : 0.0780 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 | | -0.052844 | | 7 7 | 1 1 | 62 | | -0.052844 | +-----------------------------------------------------------------------------+ | 2 2 6 6 | 1 1 1 1 | 56 56 | 7615 | 0.371055 | | 3 3 7 7 | 1 1 1 1 | 63 63 | 8035 | 0.371055 | | 2 3 7 6 | 1 1 1 1 | 31 24 | 11893 | 0.788860 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9504 Printed all single excitations greater than 0.015553 Printed all double excitations greater than 0.199394 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 24.1320 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 4.2629 % Double Excitation Contribution : 95.7371 % ||T1||/||T2|| : 0.2110 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 | | -0.145632 | | 7 7 | 1 1 | 62 | | 0.145632 | +-----------------------------------------------------------------------------+ | 2 2 6 6 | 1 1 1 1 | 56 56 | 7615 | -0.399178 | | 3 3 7 7 | 1 1 1 1 | 63 63 | 8035 | 0.399178 | | 1 1 6 6 | 1 1 1 1 | 39 39 | 9214 | 0.442489 | | 1 1 6 6 | 2 1 1 1 | 40 39 | 9253 | -0.220695 | | 1 1 7 7 | 1 1 1 1 | 42 42 | 10822 | -0.442489 | | 1 1 7 7 | 2 1 1 1 | 43 42 | 10864 | 0.220695 | | 3 3 6 6 | 1 1 1 1 | 24 24 | 11704 | -0.246773 | | 2 2 7 7 | 1 1 1 1 | 31 31 | 11900 | 0.246773 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9859 Printed all single excitations greater than 0.041293 Printed all double excitations greater than 0.195691 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.886836 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.807719 21.979160 2 0.879958 23.944873 3 0.895713 24.373597 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.895713 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.807710 21.978911 2 0.879522 23.933010 3 0.895300 24.362356 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.895300 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.807710 21.978917 2 0.879541 23.933530 3 0.895319 24.362864 Converged root to diff. -0.000019 for root 3 in 4 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 3 -195.085117245442291 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 21.9789 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.4127 % Double Excitation Contribution : 3.5873 % ||T1||/||T2|| : 5.1843 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 | | -0.693358 | | 7 7 | 1 1 | 62 | | 0.693358 | +-----------------------------------------------------------------------------+ | 6 6 6 6 | 1 1 1 1 | 55 55 | 1540 | 0.051115 | | 7 7 7 7 | 1 1 1 1 | 62 62 | 1953 | -0.051115 | | 2 2 6 6 | 1 1 1 1 | 56 56 | 7615 | 0.082844 | | 3 3 7 7 | 1 1 1 1 | 63 63 | 8035 | -0.082844 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9902 Printed all single excitations greater than 0.196380 Printed all double excitations greater than 0.037880 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 23.9335 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.8299 % Double Excitation Contribution : 99.1701 % ||T1||/||T2|| : 0.0915 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 | | -0.062068 | | 7 7 | 1 1 | 62 | | -0.062068 | +-----------------------------------------------------------------------------+ | 2 2 6 6 | 1 1 1 1 | 56 56 | 7615 | 0.375795 | | 3 3 7 7 | 1 1 1 1 | 63 63 | 8035 | 0.375795 | | 2 3 7 6 | 1 1 1 1 | 31 24 | 11893 | 0.780785 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9486 Printed all single excitations greater than 0.018220 Printed all double excitations greater than 0.199168 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 24.3629 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 3.4248 % Double Excitation Contribution : 96.5752 % ||T1||/||T2|| : 0.1883 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 | | -0.130433 | | 7 7 | 1 1 | 62 | | 0.130433 | +-----------------------------------------------------------------------------+ | 2 2 6 6 | 1 1 1 1 | 56 56 | 7615 | -0.402514 | | 3 3 7 7 | 1 1 1 1 | 63 63 | 8035 | 0.402514 | | 1 1 6 6 | 1 1 1 1 | 39 39 | 9214 | 0.443102 | | 1 1 6 6 | 2 1 1 1 | 40 39 | 9253 | -0.222880 | | 1 1 7 7 | 1 1 1 1 | 42 42 | 10822 | -0.443102 | | 1 1 7 7 | 2 1 1 1 | 43 42 | 10864 | 0.222880 | | 3 3 6 6 | 1 1 1 1 | 24 24 | 11704 | -0.246375 | | 2 2 7 7 | 1 1 1 1 | 31 31 | 11900 | 0.246375 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9856 Printed all single excitations greater than 0.037012 Printed all double excitations greater than 0.196545 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.879541 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.807731 21.979470 2 0.880320 23.954725 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.880320 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.807731 21.979467 2 0.880284 23.953757 Converged root to diff. 0.000036 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -195.100151670516595 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 21.9795 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.4328 % Double Excitation Contribution : 3.5672 % ||T1||/||T2|| : 5.1993 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 | | -0.693431 | | 7 7 | 1 1 | 62 | | 0.693431 | +-----------------------------------------------------------------------------+ | 6 6 6 6 | 1 1 1 1 | 55 55 | 1540 | 0.051117 | | 7 7 7 7 | 1 1 1 1 | 62 62 | 1953 | -0.051117 | | 2 2 6 6 | 1 1 1 1 | 56 56 | 7615 | 0.082391 | | 3 3 7 7 | 1 1 1 1 | 63 63 | 8035 | -0.082391 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9902 Printed all single excitations greater than 0.196400 Printed all double excitations greater than 0.037774 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 23.9538 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.8532 % Double Excitation Contribution : 99.1468 % ||T1||/||T2|| : 0.0928 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 | | -0.062945 | | 7 7 | 1 1 | 62 | | -0.062945 | +-----------------------------------------------------------------------------+ | 2 2 6 6 | 1 1 1 1 | 56 56 | 7615 | 0.376154 | | 3 3 7 7 | 1 1 1 1 | 63 63 | 8035 | 0.376154 | | 2 3 7 6 | 1 1 1 1 | 31 24 | 11893 | 0.780190 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9485 Printed all single excitations greater than 0.018473 Printed all double excitations greater than 0.199145 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.807731 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.807806 21.981515 Converged root to diff. -0.000075 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -195.172630240278750 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 21.9815 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.5216 % Double Excitation Contribution : 3.4784 % ||T1||/||T2|| : 5.2677 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 | | -0.693752 | | 7 7 | 1 1 | 62 | | 0.693752 | +-----------------------------------------------------------------------------+ | 6 6 6 6 | 1 1 1 1 | 55 55 | 1540 | 0.051127 | | 7 7 7 7 | 1 1 1 1 | 62 62 | 1953 | -0.051127 | | 2 2 6 6 | 1 1 1 1 | 56 56 | 7615 | 0.080408 | | 3 3 7 7 | 1 1 1 1 | 63 63 | 8035 | -0.080408 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9903 Printed all single excitations greater than 0.196491 Printed all double excitations greater than 0.037301 -------------------------- 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= 1.113039 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.7461240019 20.3030668850 2 0.7790483899 21.1989850556 3 0.8865933379 24.1254319565 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -195.234312064945044 @@ 1 2 -195.201387676985604 @@ 1 3 -195.093842728950193 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 20.3031 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2847 % Double Excitation Contribution (+/-): 0.4635 % / 0.2517 % ||T1||/||T2|| : 11.7815 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 | | 0.697009 | | 7 7 | 1 1 | 62 | | 0.697009 | +-----------------------------------------------------------------------------+ | 7 6 7 6 | 1 1 1 1 | 62 55 | (+) 1946 | -0.034108 | | 3 2 7 6 | 1 1 1 1 | 63 56 | (+) 8028 | -0.042368 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9872 Printed all single excitations greater than 0.199283 Printed all double excitations greater than 0.016915 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 21.1990 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9442 % Double Excitation Contribution (+/-): 0.1589 % / 0.8969 % ||T1||/||T2|| : 9.6808 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 | | 0.701495 | | 7 7 | 1 1 | 62 | | -0.701495 | +-----------------------------------------------------------------------------+ | 7 6 7 6 | 1 1 1 1 | 62 55 | (-) 1946 | -0.040656 | | 3 2 7 6 | 1 1 1 1 | 63 56 | (-) 8028 | -0.057451 | | 2 3 7 6 | 1 1 1 1 | 31 24 | (-) 11893 | -0.024586 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9949 Printed all single excitations greater than 0.198941 Printed all double excitations greater than 0.020550 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 24.1254 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 2.6932 % Double Excitation Contribution (+/-): 97.1158 % / 0.1910 % ||T1||/||T2|| : 0.1664 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 | | 0.114717 | | 7 7 | 1 1 | 62 | | 0.114717 | +-----------------------------------------------------------------------------+ | 3 2 7 6 | 1 1 1 1 | 63 56 | (+) 8028 | 0.979924 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9933 Printed all single excitations greater than 0.032822 Printed all double excitations greater than 0.197288 Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.886593 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.746002 20.299759 2 0.779080 21.199852 3 0.900701 24.509329 Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.900701 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.746016 20.300128 2 0.779094 21.200219 3 0.899887 24.487180 Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.899887 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.746015 20.300106 2 0.779093 21.200198 3 0.899934 24.488463 Converged root to diff. -0.000047 for root 3 in 4 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 3 -195.080501577499035 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 20.3001 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3185 % Double Excitation Contribution (+/-): 0.4307 % / 0.2508 % ||T1||/||T2|| : 12.0724 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 6 | 1 1 | 55 | | 0.697122 | | 7 7 | 1 1 | 62 | | 0.697122 | +-----------------------------------------------------------------------------+ | 7 6 7 6 | 1 1 1 1 | 62 55 | (+) 1946 | -0.033898 | | 3 2 7 6 | 1 1 1 1 | 63 56 | (+) 8028 | -0.038647 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9872 Printed all single excitations greater than 0.199317 Printed all double excitations greater than 0.016510 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 21.2002 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0114 % Double Excitation Contribution (+/-): 0.1575 % / 0.8311 % ||T1||/||T2|| : 10.0075 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 | | 0.701736 | | 7 7 | 1 1 | 62 | | -0.701736 | +-----------------------------------------------------------------------------+ | 7 6 7 6 | 1 1 1 1 | 62 55 | (-) 1946 | -0.040516 | | 3 2 7 6 | 1 1 1 1 | 63 56 | (-) 8028 | -0.052828 | | 2 3 7 6 | 1 1 1 1 | 31 24 | (-) 11893 | -0.022066 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9949 Printed all single excitations greater than 0.199009 Printed all double excitations greater than 0.019886 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 24.4885 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 2.1695 % Double Excitation Contribution (+/-): 97.6348 % / 0.1957 % ||T1||/||T2|| : 0.1489 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 | | 0.102764 | | 7 7 | 1 1 | 62 | | 0.102764 | +-----------------------------------------------------------------------------+ | 3 2 7 6 | 1 1 1 1 | 63 56 | (+) 8028 | 0.982359 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9931 Printed all single excitations greater than 0.029458 Printed all double excitations greater than 0.197819 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= 0.779093 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.745951 20.298369 2 0.779085 21.199993 Converged root to diff. 0.000008 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -195.201350640017239 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 20.2984 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3325 % Double Excitation Contribution (+/-): 0.4172 % / 0.2503 % ||T1||/||T2|| : 12.1990 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 | | 0.697161 | | 7 7 | 1 1 | 62 | | 0.697161 | +-----------------------------------------------------------------------------+ | 7 6 7 6 | 1 1 1 1 | 62 55 | (+) 1946 | -0.033795 | | 3 2 7 6 | 1 1 1 1 | 63 56 | (+) 8028 | -0.037019 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9872 Printed all single excitations greater than 0.199331 Printed all double excitations greater than 0.016340 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 21.2000 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0352 % Double Excitation Contribution (+/-): 0.1570 % / 0.8079 % ||T1||/||T2|| : 10.1314 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 | | 0.701821 | | 7 7 | 1 1 | 62 | | -0.701821 | +-----------------------------------------------------------------------------+ | 7 6 7 6 | 1 1 1 1 | 62 55 | (-) 1946 | -0.040445 | | 3 2 7 6 | 1 1 1 1 | 63 56 | (-) 8028 | -0.051056 | | 2 3 7 6 | 1 1 1 1 | 31 24 | (-) 11893 | -0.021273 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9949 Printed all single excitations greater than 0.199033 Printed all double excitations greater than 0.019645 Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.745951 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.745933 20.297872 Converged root to diff. 0.000018 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -195.234502987280052 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 20.2979 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3360 % Double Excitation Contribution (+/-): 0.4138 % / 0.2502 % ||T1||/||T2|| : 12.2308 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 | | 0.697175 | | 7 7 | 1 1 | 62 | | 0.697175 | +-----------------------------------------------------------------------------+ | 7 6 7 6 | 1 1 1 1 | 62 55 | (+) 1946 | -0.033754 | | 3 2 7 6 | 1 1 1 1 | 63 56 | (+) 8028 | -0.036622 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9872 Printed all single excitations greater than 0.199335 Printed all double excitations greater than 0.016298 ******************************************************************************* -------------------------- 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= 1.210901 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4108073261 11.1786359875 2 0.8833320903 24.0366888929 3 1.0050339926 27.3483661168 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -195.569628740755519 @@ 2 2 -195.097103976627949 @@ 2 3 -194.975402074280169 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.1786 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.7745 % Double Excitation Contribution : 4.2255 % ||T1||/||T2|| : 4.7609 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 | | 0.976427 | +-----------------------------------------------------------------------------+ | 1 5 2 5 | 5 8 1 1 | 19 48 | 2557 | -0.053099 | | 6 5 5 5 | 3 8 1 1 | 33 48 | 2571 | -0.113732 | | 5 5 6 5 | 3 8 1 1 | 40 48 | 2578 | -0.090314 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9886 Printed all single excitations greater than 0.195729 Printed all double excitations greater than 0.041112 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 24.0367 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0176 % Double Excitation Contribution : 99.9824 % ||T1||/||T2|| : 0.0133 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 | | 0.006745 | | 1 2 | 2 1 | 16 | | -0.003108 | | 2 1 | 1 2 | 8 | | 0.004722 | | 5 6 | 1 1 | 38 | | 0.006220 | | 5 6 | 2 1 | 39 | | -0.006639 | | 5 6 | 3 1 | 40 | | -0.002878 | +-----------------------------------------------------------------------------+ | 2 1 5 5 | 1 8 1 1 | 32 50 | 8348 | 0.203302 | | 1 1 6 5 | 1 8 1 1 | 39 50 | 8355 | -0.515817 | | 3 3 6 5 | 3 4 1 1 | 26 35 | 10680 | 0.775102 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9531 Printed all single excitations greater than 0.002650 Printed all double excitations greater than 0.199982 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 27.3484 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.7540 % Double Excitation Contribution : 99.2460 % ||T1||/||T2|| : 0.0872 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 | | 0.026602 | | 5 6 | 2 1 | 39 | | -0.078740 | +-----------------------------------------------------------------------------+ | 2 1 5 5 | 1 8 1 1 | 32 50 | 8348 | -0.601157 | | 1 1 6 5 | 1 8 1 1 | 39 50 | 8355 | -0.358052 | | 1 1 6 5 | 9 9 1 1 | 47 51 | 8417 | -0.316021 | | 3 3 6 5 | 3 4 1 1 | 26 35 | 10680 | -0.372264 | | 3 3 6 5 | 4 4 1 1 | 27 35 | 10681 | -0.423262 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9561 Printed all single excitations greater than 0.017367 Printed all double excitations greater than 0.199245 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= 1.005034 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.410223 11.162735 2 0.896620 24.398275 3 1.017156 27.678235 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= 1.017156 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.410253 11.163555 2 0.895892 24.378470 3 1.016501 27.660409 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= 1.016501 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.410251 11.163497 2 0.895931 24.379528 3 1.016536 27.661364 Converged root to diff. -0.000035 for root 3 in 4 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 3 -194.963899622443449 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.1635 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.8641 % Double Excitation Contribution : 4.1359 % ||T1||/||T2|| : 4.8144 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 | | 0.976891 | +-----------------------------------------------------------------------------+ | 1 5 2 5 | 5 8 1 1 | 19 48 | 2557 | -0.052644 | | 6 5 5 5 | 3 8 1 1 | 33 48 | 2571 | -0.112232 | | 5 5 6 5 | 3 8 1 1 | 40 48 | 2578 | -0.088783 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9887 Printed all single excitations greater than 0.195820 Printed all double excitations greater than 0.040674 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 24.3795 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0162 % Double Excitation Contribution : 99.9838 % ||T1||/||T2|| : 0.0127 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 | | 0.006574 | | 1 2 | 2 1 | 16 | | -0.003137 | | 2 1 | 1 2 | 8 | | 0.004992 | | 5 6 | 1 1 | 38 | | 0.005563 | | 5 6 | 2 1 | 39 | | -0.006222 | | 5 6 | 3 1 | 40 | | -0.002802 | +-----------------------------------------------------------------------------+ | 2 1 5 5 | 1 8 1 1 | 32 50 | 8348 | 0.210909 | | 1 1 6 5 | 1 8 1 1 | 39 50 | 8355 | -0.508564 | | 3 3 6 5 | 3 4 1 1 | 26 35 | 10680 | 0.776847 | | 3 3 6 5 | 4 4 1 1 | 27 35 | 10681 | -0.200982 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9732 Printed all single excitations greater than 0.002548 Printed all double excitations greater than 0.199984 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 27.6614 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.8337 % Double Excitation Contribution : 99.1663 % ||T1||/||T2|| : 0.0917 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 | | 0.027735 | | 5 6 | 2 1 | 39 | | -0.082955 | +-----------------------------------------------------------------------------+ | 2 1 5 5 | 1 8 1 1 | 32 50 | 8348 | -0.612445 | | 1 1 6 5 | 1 8 1 1 | 39 50 | 8355 | -0.367472 | | 1 1 6 5 | 9 9 1 1 | 47 51 | 8417 | -0.311135 | | 3 3 6 5 | 3 4 1 1 | 26 35 | 10680 | -0.368810 | | 3 3 6 5 | 4 4 1 1 | 27 35 | 10681 | -0.405911 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9567 Printed all single excitations greater than 0.018261 Printed all double excitations greater than 0.199165 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.895931 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.409958 11.155521 2 0.902900 24.569163 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.902900 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.409973 11.155946 2 0.902514 24.558647 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.902514 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.409972 11.155914 2 0.902535 24.559216 Converged root to diff. -0.000021 for root 2 in 4 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -195.077901452235778 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.1559 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.9099 % Double Excitation Contribution : 4.0901 % ||T1||/||T2|| : 4.8424 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 | | 0.977128 | +-----------------------------------------------------------------------------+ | 1 5 2 5 | 5 8 1 1 | 19 48 | 2557 | -0.052401 | | 6 5 5 5 | 3 8 1 1 | 33 48 | 2571 | -0.111466 | | 5 5 6 5 | 3 8 1 1 | 40 48 | 2578 | -0.088006 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9888 Printed all single excitations greater than 0.195867 Printed all double excitations greater than 0.040448 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 24.5592 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0156 % Double Excitation Contribution : 99.9844 % ||T1||/||T2|| : 0.0125 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 | | 0.006481 | | 1 2 | 2 1 | 16 | | -0.003158 | | 2 1 | 1 2 | 8 | | 0.005139 | | 5 6 | 1 1 | 38 | | 0.005242 | | 5 6 | 2 1 | 39 | | -0.006008 | | 5 6 | 3 1 | 40 | | -0.002762 | +-----------------------------------------------------------------------------+ | 2 1 5 5 | 1 8 1 1 | 32 50 | 8348 | 0.214872 | | 1 1 6 5 | 1 8 1 1 | 39 50 | 8355 | -0.504815 | | 3 3 6 5 | 3 4 1 1 | 26 35 | 10680 | 0.777711 | | 3 3 6 5 | 4 4 1 1 | 27 35 | 10681 | -0.201623 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9730 Printed all single excitations greater than 0.002500 Printed all double excitations greater than 0.199984 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.409972 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.409038 11.130498 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.409038 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.409036 11.130444 Converged root to diff. 0.000002 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 1 -195.571399759173914 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.1304 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.0663 % Double Excitation Contribution : 3.9337 % ||T1||/||T2|| : 4.9418 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 | | 0.977940 | +-----------------------------------------------------------------------------+ | 1 5 2 5 | 5 8 1 1 | 19 48 | 2557 | -0.051542 | | 6 5 5 5 | 3 8 1 1 | 33 48 | 2571 | -0.108788 | | 5 5 6 5 | 3 8 1 1 | 40 48 | 2578 | -0.085323 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9890 Printed all single excitations greater than 0.196027 Printed all double excitations greater than 0.039667 ******************************************************************************* -------------------------- 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= 1.108050 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3927514484 10.6873105614 2 0.8565457870 23.3077965034 3 0.8986289345 24.4529371992 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -195.587684618482626 @@ 2 2 -195.123890279886524 @@ 2 3 -195.081807132369960 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.6873 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7442 % Double Excitation Contribution (+/-): 0.3361 % / 0.9197 % ||T1||/||T2|| : 8.8672 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 | | 0.989289 | +-----------------------------------------------------------------------------+ | 6 5 5 5 | 3 8 1 1 | 33 48 | (-) 2571 | 0.051080 | | 5 5 6 5 | 3 8 1 1 | 40 48 | (+) 2578 | -0.037285 | | 5 5 6 5 | 3 8 1 1 | 40 48 | (-) 2578 | 0.045681 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9924 Printed all single excitations greater than 0.198740 Printed all double excitations greater than 0.022413 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 23.3078 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0277 % Double Excitation Contribution (+/-): 69.2186 % / 30.7537 % ||T1||/||T2|| : 0.0166 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 | | 0.008375 | | 2 1 | 1 2 | 8 | | 0.007002 | | 5 6 | 1 1 | 38 | | -0.007683 | | 5 6 | 2 1 | 39 | | 0.009131 | +-----------------------------------------------------------------------------+ | 2 1 5 5 | 1 8 1 1 | 32 50 | (-) 8348 | 0.387793 | | 1 1 6 5 | 1 8 1 1 | 39 50 | (+) 8355 | 0.798155 | | 4 1 7 5 | 3 9 1 1 | 54 51 | (+) 8424 | -0.216119 | | 3 3 6 5 | 3 4 1 1 | 26 35 | (-) 10680 | -0.288940 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9581 Printed all single excitations greater than 0.003328 Printed all double excitations greater than 0.199972 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 24.4529 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.3852 % Double Excitation Contribution (+/-): 30.3161 % / 69.2987 % ||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 | | -0.041672 | | 5 6 | 1 1 | 38 | | -0.021251 | | 5 6 | 2 1 | 39 | | 0.037378 | +-----------------------------------------------------------------------------+ | 2 1 5 5 | 1 8 1 1 | 32 50 | (-) 8348 | -0.584151 | | 1 1 6 5 | 1 8 1 1 | 39 50 | (+) 8355 | 0.526680 | | 1 1 6 5 | 1 8 1 1 | 39 50 | (-) 8355 | -0.271877 | | 3 3 6 5 | 3 4 1 1 | 26 35 | (-) 10680 | 0.455210 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9504 Printed all single excitations greater than 0.012413 Printed all double excitations greater than 0.199614 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.898629 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.392163 10.671295 2 0.867849 23.615366 3 0.910036 24.763336 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.910036 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.392191 10.672059 2 0.867274 23.599729 3 0.909455 24.747537 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.909455 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.392188 10.671984 2 0.867303 23.600527 3 0.909485 24.748343 Converged root to diff. -0.000030 for root 3 in 4 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 3 -195.070951180782174 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.6720 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7710 % Double Excitation Contribution (+/-): 0.3283 % / 0.9007 % ||T1||/||T2|| : 8.9648 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 | | 0.989432 | +-----------------------------------------------------------------------------+ | 6 5 5 5 | 3 8 1 1 | 33 48 | (-) 2571 | 0.050382 | | 5 5 6 5 | 3 8 1 1 | 40 48 | (+) 2578 | -0.036587 | | 5 5 6 5 | 3 8 1 1 | 40 48 | (-) 2578 | 0.044981 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9924 Printed all single excitations greater than 0.198767 Printed all double excitations greater than 0.022172 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 23.6005 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0278 % Double Excitation Contribution (+/-): 67.4405 % / 32.5317 % ||T1||/||T2|| : 0.0167 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 | | 0.009140 | | 2 1 | 1 2 | 8 | | 0.007269 | | 5 6 | 1 1 | 38 | | -0.006995 | | 5 6 | 2 1 | 39 | | 0.008773 | +-----------------------------------------------------------------------------+ | 2 1 5 5 | 1 8 1 1 | 32 50 | (-) 8348 | 0.399712 | | 1 1 6 5 | 1 8 1 1 | 39 50 | (+) 8355 | 0.787331 | | 1 1 6 5 | 1 8 1 1 | 39 50 | (-) 8355 | 0.203308 | | 4 1 7 5 | 3 9 1 1 | 54 51 | (+) 8424 | -0.214483 | | 3 3 6 5 | 3 4 1 1 | 26 35 | (-) 10680 | -0.297272 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9776 Printed all single excitations greater than 0.003336 Printed all double excitations greater than 0.199972 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 24.7483 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.3981 % Double Excitation Contribution (+/-): 32.0711 % / 67.5308 % ||T1||/||T2|| : 0.0632 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 | | -0.042161 | | 5 6 | 1 1 | 38 | | -0.020605 | | 5 6 | 2 1 | 39 | | 0.038804 | +-----------------------------------------------------------------------------+ | 2 1 5 5 | 1 8 1 1 | 32 50 | (-) 8348 | -0.579283 | | 1 1 6 5 | 1 8 1 1 | 39 50 | (+) 8355 | 0.541277 | | 1 1 6 5 | 1 8 1 1 | 39 50 | (-) 8355 | -0.264799 | | 3 3 6 5 | 3 4 1 1 | 26 35 | (-) 10680 | 0.449340 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9509 Printed all single excitations greater than 0.012619 Printed all double excitations greater than 0.199602 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.867303 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.392083 10.669132 2 0.869405 23.657709 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.869405 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.392093 10.669393 2 0.869301 23.654897 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.869301 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.392093 10.669380 2 0.869307 23.655035 Converged root to diff. -0.000005 for root 2 in 4 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -195.111129493700986 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.6694 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7761 % Double Excitation Contribution (+/-): 0.3268 % / 0.8971 % ||T1||/||T2|| : 8.9835 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 | | 0.989460 | +-----------------------------------------------------------------------------+ | 6 5 5 5 | 3 8 1 1 | 33 48 | (-) 2571 | 0.050253 | | 5 5 6 5 | 3 8 1 1 | 40 48 | (+) 2578 | -0.036461 | | 5 5 6 5 | 3 8 1 1 | 40 48 | (-) 2578 | 0.044853 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9924 Printed all single excitations greater than 0.198772 Printed all double excitations greater than 0.022126 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 23.6550 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0278 % Double Excitation Contribution (+/-): 67.1057 % / 32.8665 % ||T1||/||T2|| : 0.0167 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 | | 0.009288 | | 2 1 | 1 2 | 8 | | 0.007316 | | 5 6 | 1 1 | 38 | | -0.006867 | | 5 6 | 2 1 | 39 | | 0.008672 | +-----------------------------------------------------------------------------+ | 2 1 5 5 | 1 8 1 1 | 32 50 | (-) 8348 | 0.401938 | | 1 1 6 5 | 1 8 1 1 | 39 50 | (+) 8355 | 0.785278 | | 1 1 6 5 | 1 8 1 1 | 39 50 | (-) 8355 | 0.204138 | | 4 1 7 5 | 3 9 1 1 | 54 51 | (+) 8424 | -0.214170 | | 3 3 6 5 | 3 4 1 1 | 26 35 | (-) 10680 | -0.298795 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9774 Printed all single excitations greater than 0.003335 Printed all double excitations greater than 0.199972 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.392093 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.391110 10.642634 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.391110 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.391106 10.642545 Converged root to diff. 0.000003 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 1 -195.589329728243200 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.6425 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8235 % Double Excitation Contribution (+/-): 0.3133 % / 0.8632 % ||T1||/||T2|| : 9.1649 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 | | 0.989715 | +-----------------------------------------------------------------------------+ | 6 5 5 5 | 3 8 1 1 | 33 48 | (-) 2571 | 0.048991 | | 5 5 6 5 | 3 8 1 1 | 40 48 | (+) 2578 | -0.035236 | | 5 5 6 5 | 3 8 1 1 | 40 48 | (-) 2578 | 0.043599 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9925 Printed all single excitations greater than 0.198820 Printed all double excitations greater than 0.021694 ******************************************************************************* -------------------------- 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= 1.210901 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4108073262 11.1786359883 2 0.8833320904 24.0366888972 3 1.0050339914 27.3483660849 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -195.569628740727325 @@ 3 2 -195.097103976467906 @@ 3 3 -194.975402075449239 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.1786 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.7745 % Double Excitation Contribution : 4.2255 % ||T1||/||T2|| : 4.7609 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 | | 0.976427 | +-----------------------------------------------------------------------------+ | 3 5 1 5 | 7 12 1 1 | 7 52 | 2761 | -0.053099 | | 1 5 3 5 | 4 12 1 1 | 21 52 | 2775 | -0.090314 | | 1 5 3 5 | 11 12 1 1 | 28 52 | 2782 | -0.113732 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9886 Printed all single excitations greater than 0.195729 Printed all double excitations greater than 0.041112 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 24.0367 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0176 % Double Excitation Contribution : 99.9824 % ||T1||/||T2|| : 0.0133 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 | | 0.006745 | | 1 3 | 2 1 | 19 | | -0.003108 | | 3 1 | 1 2 | 8 | | 0.004722 | | 5 7 | 1 1 | 41 | | 0.006220 | | 5 7 | 2 1 | 42 | | -0.006639 | | 5 7 | 3 1 | 43 | | -0.002878 | +-----------------------------------------------------------------------------+ | 5 1 3 5 | 6 12 1 1 | 23 54 | 8555 | -0.515815 | | 5 1 3 5 | 13 12 1 1 | 30 54 | 8562 | 0.203301 | | 2 1 7 6 | 1 7 1 1 | 31 45 | 11055 | 0.775104 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9531 Printed all single excitations greater than 0.002650 Printed all double excitations greater than 0.199982 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 27.3484 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.7540 % Double Excitation Contribution : 99.2460 % ||T1||/||T2|| : 0.0872 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 | | 0.026602 | | 5 7 | 2 1 | 42 | | -0.078740 | +-----------------------------------------------------------------------------+ | 5 1 3 5 | 6 12 1 1 | 23 54 | 8555 | -0.358008 | | 5 1 3 5 | 13 12 1 1 | 30 54 | 8562 | -0.601201 | | 1 1 7 5 | 4 13 1 1 | 45 55 | 8631 | -0.316035 | | 2 1 7 6 | 1 7 1 1 | 31 45 | 11055 | -0.372221 | | 2 1 7 6 | 2 7 1 1 | 32 45 | 11056 | -0.423248 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9561 Printed all single excitations greater than 0.017367 Printed all double excitations greater than 0.199245 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= 1.005034 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.410223 11.162735 2 0.896620 24.398275 3 1.017156 27.678235 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= 1.017156 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.410253 11.163555 2 0.895892 24.378470 3 1.016501 27.660409 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= 1.016501 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.410251 11.163497 2 0.895931 24.379528 3 1.016536 27.661364 Converged root to diff. -0.000035 for root 3 in 4 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 3 -194.963899620275981 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.1635 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.8641 % Double Excitation Contribution : 4.1359 % ||T1||/||T2|| : 4.8144 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 | | 0.976891 | +-----------------------------------------------------------------------------+ | 3 5 1 5 | 7 12 1 1 | 7 52 | 2761 | -0.052644 | | 1 5 3 5 | 4 12 1 1 | 21 52 | 2775 | -0.088783 | | 1 5 3 5 | 11 12 1 1 | 28 52 | 2782 | -0.112232 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9887 Printed all single excitations greater than 0.195820 Printed all double excitations greater than 0.040674 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 24.3795 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0162 % Double Excitation Contribution : 99.9838 % ||T1||/||T2|| : 0.0127 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 | | 0.006574 | | 1 3 | 2 1 | 19 | | -0.003137 | | 3 1 | 1 2 | 8 | | 0.004992 | | 5 7 | 1 1 | 41 | | 0.005563 | | 5 7 | 2 1 | 42 | | -0.006222 | | 5 7 | 3 1 | 43 | | -0.002802 | +-----------------------------------------------------------------------------+ | 5 1 3 5 | 6 12 1 1 | 23 54 | 8555 | -0.508564 | | 5 1 3 5 | 13 12 1 1 | 30 54 | 8562 | 0.210909 | | 2 1 7 6 | 1 7 1 1 | 31 45 | 11055 | 0.776848 | | 2 1 7 6 | 2 7 1 1 | 32 45 | 11056 | -0.200982 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9732 Printed all single excitations greater than 0.002548 Printed all double excitations greater than 0.199984 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 27.6614 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.8337 % Double Excitation Contribution : 99.1663 % ||T1||/||T2|| : 0.0917 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 | | 0.027735 | | 5 7 | 2 1 | 42 | | -0.082955 | +-----------------------------------------------------------------------------+ | 5 1 3 5 | 6 12 1 1 | 23 54 | 8555 | -0.367443 | | 5 1 3 5 | 13 12 1 1 | 30 54 | 8562 | -0.612474 | | 1 1 7 5 | 4 13 1 1 | 45 55 | 8631 | -0.311144 | | 2 1 7 6 | 1 7 1 1 | 31 45 | 11055 | -0.368781 | | 2 1 7 6 | 2 7 1 1 | 32 45 | 11056 | -0.405902 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9567 Printed all single excitations greater than 0.018261 Printed all double excitations greater than 0.199165 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.895931 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.409958 11.155521 2 0.902900 24.569163 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.902900 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.409973 11.155946 2 0.902514 24.558647 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.902514 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.409972 11.155914 2 0.902535 24.559216 Converged root to diff. -0.000021 for root 2 in 4 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -195.077901452207072 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.1559 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.9099 % Double Excitation Contribution : 4.0901 % ||T1||/||T2|| : 4.8424 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 | | 0.977128 | +-----------------------------------------------------------------------------+ | 3 5 1 5 | 7 12 1 1 | 7 52 | 2761 | -0.052401 | | 1 5 3 5 | 4 12 1 1 | 21 52 | 2775 | -0.088006 | | 1 5 3 5 | 11 12 1 1 | 28 52 | 2782 | -0.111466 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9888 Printed all single excitations greater than 0.195867 Printed all double excitations greater than 0.040448 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 24.5592 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0156 % Double Excitation Contribution : 99.9844 % ||T1||/||T2|| : 0.0125 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 | | 0.006481 | | 1 3 | 2 1 | 19 | | -0.003158 | | 3 1 | 1 2 | 8 | | 0.005139 | | 5 7 | 1 1 | 41 | | 0.005242 | | 5 7 | 2 1 | 42 | | -0.006008 | | 5 7 | 3 1 | 43 | | -0.002762 | +-----------------------------------------------------------------------------+ | 5 1 3 5 | 6 12 1 1 | 23 54 | 8555 | -0.504815 | | 5 1 3 5 | 13 12 1 1 | 30 54 | 8562 | 0.214872 | | 2 1 7 6 | 1 7 1 1 | 31 45 | 11055 | 0.777711 | | 2 1 7 6 | 2 7 1 1 | 32 45 | 11056 | -0.201623 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9730 Printed all single excitations greater than 0.002500 Printed all double excitations greater than 0.199984 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.409972 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.409038 11.130498 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.409038 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.409036 11.130444 Converged root to diff. 0.000002 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 1 -195.571399759173829 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.1304 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.0663 % Double Excitation Contribution : 3.9337 % ||T1||/||T2|| : 4.9418 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 | | 0.977940 | +-----------------------------------------------------------------------------+ | 3 5 1 5 | 7 12 1 1 | 7 52 | 2761 | -0.051542 | | 1 5 3 5 | 4 12 1 1 | 21 52 | 2775 | -0.085323 | | 1 5 3 5 | 11 12 1 1 | 28 52 | 2782 | -0.108788 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9890 Printed all single excitations greater than 0.196027 Printed all double excitations greater than 0.039667 ******************************************************************************* -------------------------- 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= 1.108050 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3927514484 10.6873105622 2 0.8565457869 23.3077965004 3 0.8986289345 24.4529372001 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -195.587684618452784 @@ 3 2 -195.123890279994441 @@ 3 3 -195.081807132338071 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.6873 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7442 % Double Excitation Contribution (+/-): 0.3361 % / 0.9197 % ||T1||/||T2|| : 8.8672 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 | | 0.989289 | +-----------------------------------------------------------------------------+ | 1 5 3 5 | 4 12 1 1 | 21 52 | (-) 2775 | 0.045681 | | 1 5 3 5 | 11 12 1 1 | 28 52 | (-) 2782 | 0.051080 | | 7 5 6 6 | 7 8 1 1 | 30 45 | (+) 5330 | 0.037285 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9924 Printed all single excitations greater than 0.198740 Printed all double excitations greater than 0.022413 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 23.3078 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0277 % Double Excitation Contribution (+/-): 69.2186 % / 30.7537 % ||T1||/||T2|| : 0.0166 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 | | -0.008375 | | 3 1 | 1 2 | 8 | | -0.007002 | | 5 7 | 1 1 | 41 | | 0.007683 | | 5 7 | 2 1 | 42 | | -0.009131 | +-----------------------------------------------------------------------------+ | 5 1 3 5 | 13 12 1 1 | 30 54 | (-) 8562 | -0.387776 | | 2 1 7 6 | 1 7 1 1 | 31 45 | (+) 11055 | 0.798155 | | 2 1 7 6 | 1 7 1 1 | 31 45 | (-) 11055 | 0.288957 | | 2 1 7 6 | 2 7 1 1 | 32 45 | (+) 11056 | -0.216119 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9581 Printed all single excitations greater than 0.003328 Printed all double excitations greater than 0.199972 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 24.4529 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.3852 % Double Excitation Contribution (+/-): 30.3161 % / 69.2987 % ||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 | | -0.041672 | | 5 7 | 1 1 | 41 | | -0.021251 | | 5 7 | 2 1 | 42 | | 0.037378 | +-----------------------------------------------------------------------------+ | 5 1 3 5 | 6 12 1 1 | 23 54 | (-) 8555 | -0.271906 | | 5 1 3 5 | 13 12 1 1 | 30 54 | (-) 8562 | -0.584122 | | 2 1 7 6 | 1 7 1 1 | 31 45 | (+) 11055 | -0.526680 | | 2 1 7 6 | 1 7 1 1 | 31 45 | (-) 11055 | 0.455239 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9504 Printed all single excitations greater than 0.012413 Printed all double excitations greater than 0.199614 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.898629 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.392163 10.671295 2 0.867849 23.615366 3 0.910036 24.763336 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.910036 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.392191 10.672059 2 0.867274 23.599729 3 0.909455 24.747537 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.909455 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.392188 10.671984 2 0.867303 23.600527 3 0.909485 24.748343 Converged root to diff. -0.000030 for root 3 in 4 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 3 -195.070951180663684 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.6720 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7710 % Double Excitation Contribution (+/-): 0.3283 % / 0.9007 % ||T1||/||T2|| : 8.9648 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 | | 0.989432 | +-----------------------------------------------------------------------------+ | 1 5 3 5 | 4 12 1 1 | 21 52 | (-) 2775 | 0.044981 | | 1 5 3 5 | 11 12 1 1 | 28 52 | (-) 2782 | 0.050382 | | 7 5 6 6 | 7 8 1 1 | 30 45 | (+) 5330 | 0.036587 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9924 Printed all single excitations greater than 0.198767 Printed all double excitations greater than 0.022172 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 23.6005 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0278 % Double Excitation Contribution (+/-): 67.4405 % / 32.5317 % ||T1||/||T2|| : 0.0167 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 | | -0.009140 | | 3 1 | 1 2 | 8 | | -0.007269 | | 5 7 | 1 1 | 41 | | 0.006995 | | 5 7 | 2 1 | 42 | | -0.008773 | +-----------------------------------------------------------------------------+ | 5 1 3 5 | 6 12 1 1 | 23 54 | (-) 8555 | -0.203317 | | 5 1 3 5 | 13 12 1 1 | 30 54 | (-) 8562 | -0.399702 | | 2 1 7 6 | 1 7 1 1 | 31 45 | (+) 11055 | 0.787331 | | 2 1 7 6 | 1 7 1 1 | 31 45 | (-) 11055 | 0.297282 | | 2 1 7 6 | 2 7 1 1 | 32 45 | (+) 11056 | -0.214483 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9776 Printed all single excitations greater than 0.003336 Printed all double excitations greater than 0.199972 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 24.7483 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.3981 % Double Excitation Contribution (+/-): 32.0711 % / 67.5308 % ||T1||/||T2|| : 0.0632 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 | | -0.042161 | | 5 7 | 1 1 | 41 | | -0.020605 | | 5 7 | 2 1 | 42 | | 0.038804 | +-----------------------------------------------------------------------------+ | 5 1 3 5 | 6 12 1 1 | 23 54 | (-) 8555 | -0.264829 | | 5 1 3 5 | 13 12 1 1 | 30 54 | (-) 8562 | -0.579253 | | 2 1 7 6 | 1 7 1 1 | 31 45 | (+) 11055 | -0.541277 | | 2 1 7 6 | 1 7 1 1 | 31 45 | (-) 11055 | 0.449370 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9509 Printed all single excitations greater than 0.012619 Printed all double excitations greater than 0.199602 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.867303 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.392083 10.669132 2 0.869405 23.657709 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.869405 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.392093 10.669393 2 0.869301 23.654897 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.869301 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.392093 10.669380 2 0.869307 23.655035 Converged root to diff. -0.000005 for root 2 in 4 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -195.111129493700759 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.6694 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7761 % Double Excitation Contribution (+/-): 0.3268 % / 0.8971 % ||T1||/||T2|| : 8.9835 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 | | 0.989460 | +-----------------------------------------------------------------------------+ | 1 5 3 5 | 4 12 1 1 | 21 52 | (-) 2775 | 0.044853 | | 1 5 3 5 | 11 12 1 1 | 28 52 | (-) 2782 | 0.050253 | | 7 5 6 6 | 7 8 1 1 | 30 45 | (+) 5330 | 0.036461 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9924 Printed all single excitations greater than 0.198772 Printed all double excitations greater than 0.022126 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 23.6550 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0278 % Double Excitation Contribution (+/-): 67.1057 % / 32.8665 % ||T1||/||T2|| : 0.0167 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 | | -0.009288 | | 3 1 | 1 2 | 8 | | -0.007316 | | 5 7 | 1 1 | 41 | | 0.006867 | | 5 7 | 2 1 | 42 | | -0.008672 | +-----------------------------------------------------------------------------+ | 5 1 3 5 | 6 12 1 1 | 23 54 | (-) 8555 | -0.204139 | | 5 1 3 5 | 13 12 1 1 | 30 54 | (-) 8562 | -0.401936 | | 2 1 7 6 | 1 7 1 1 | 31 45 | (+) 11055 | 0.785278 | | 2 1 7 6 | 1 7 1 1 | 31 45 | (-) 11055 | 0.298797 | | 2 1 7 6 | 2 7 1 1 | 32 45 | (+) 11056 | -0.214170 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9774 Printed all single excitations greater than 0.003335 Printed all double excitations greater than 0.199972 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.392093 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.391110 10.642634 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.391110 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.391106 10.642545 Converged root to diff. 0.000003 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 1 -195.589329728243030 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.6425 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8235 % Double Excitation Contribution (+/-): 0.3133 % / 0.8632 % ||T1||/||T2|| : 9.1649 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 | | 0.989715 | +-----------------------------------------------------------------------------+ | 1 5 3 5 | 4 12 1 1 | 21 52 | (-) 2775 | 0.043599 | | 1 5 3 5 | 11 12 1 1 | 28 52 | (-) 2782 | 0.048991 | | 7 5 6 6 | 7 8 1 1 | 30 45 | (+) 5330 | 0.035236 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9925 Printed all single excitations greater than 0.198820 Printed all double excitations greater than 0.021694 ******************************************************************************* -------------------------- 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= 1.083420 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.8031823510 21.8557035444 2 0.8074476835 21.9717691454 3 0.8859556031 24.1080783087 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -195.177253715858825 @@ 4 2 -195.172988383373223 @@ 4 3 -195.094480463788415 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 21.8557 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.0469 % Double Excitation Contribution : 3.9531 % ||T1||/||T2|| : 4.9292 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 | | 0.691726 | | 7 6 | 1 1 | 24 | | -0.691726 | +-----------------------------------------------------------------------------+ | 7 5 6 5 | 5 4 1 1 | 28 44 | 4535 | 0.046949 | | 6 5 7 5 | 5 4 1 1 | 35 44 | 4542 | 0.046949 | | 8 6 5 6 | 3 3 1 1 | 23 57 | 5011 | -0.046949 | | 7 6 6 6 | 7 3 1 1 | 30 57 | 5018 | -0.046949 | | 6 1 3 5 | 2 3 1 1 | 15 45 | 9991 | 0.063843 | | 4 1 5 5 | 2 3 1 1 | 22 45 | 9998 | 0.063843 | | 6 2 3 6 | 4 3 1 1 | 17 58 | 10474 | -0.063843 | | 3 2 6 6 | 1 3 1 1 | 24 58 | 10481 | -0.063843 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9910 Printed all single excitations greater than 0.196007 Printed all double excitations greater than 0.039765 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 21.9718 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.8348 % Double Excitation Contribution : 6.1652 % ||T1||/||T2|| : 3.9013 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 | | 0.684020 | | 7 6 | 1 1 | 24 | | 0.684020 | +-----------------------------------------------------------------------------+ | 7 5 6 5 | 5 4 1 1 | 28 44 | 4535 | -0.056699 | | 7 6 6 6 | 7 3 1 1 | 30 57 | 5018 | -0.056699 | | 6 1 3 5 | 2 3 1 1 | 15 45 | 9991 | -0.067911 | | 4 1 5 5 | 2 3 1 1 | 22 45 | 9998 | -0.108872 | | 6 2 3 6 | 4 3 1 1 | 17 58 | 10474 | -0.108872 | | 3 2 6 6 | 1 3 1 1 | 24 58 | 10481 | -0.067911 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9875 Printed all single excitations greater than 0.193737 Printed all double excitations greater than 0.049660 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 24.1081 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 2.3743 % Double Excitation Contribution : 97.6257 % ||T1||/||T2|| : 0.1560 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 | | 0.108694 | | 7 6 | 1 1 | 24 | | 0.108694 | +-----------------------------------------------------------------------------+ | 4 1 6 6 | 1 4 1 1 | 39 42 | 7685 | -0.652439 | | 4 1 5 5 | 2 3 1 1 | 22 45 | 9998 | 0.476053 | | 6 2 3 6 | 4 3 1 1 | 17 58 | 10474 | 0.476053 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9500 Printed all single excitations greater than 0.030818 Printed all double excitations greater than 0.197611 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.885956 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.803232 21.857053 2 0.807722 21.979234 3 0.895756 24.374754 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.895756 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.803231 21.857038 2 0.807712 21.978965 3 0.895298 24.362285 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.895298 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.803231 21.857039 2 0.807713 21.978978 3 0.895319 24.362870 Converged root to diff. -0.000021 for root 3 in 4 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -195.085117047053643 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 21.8570 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.2350 % Double Excitation Contribution : 3.7650 % ||T1||/||T2|| : 5.0558 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 | | 0.692406 | | 7 6 | 1 1 | 24 | | -0.692406 | +-----------------------------------------------------------------------------+ | 7 5 6 5 | 5 4 1 1 | 28 44 | 4535 | 0.046865 | | 6 5 7 5 | 5 4 1 1 | 35 44 | 4542 | 0.046865 | | 8 6 5 6 | 3 3 1 1 | 23 57 | 5011 | -0.046865 | | 7 6 6 6 | 7 3 1 1 | 30 57 | 5018 | -0.046865 | | 6 1 3 5 | 2 3 1 1 | 15 45 | 9991 | 0.060206 | | 4 1 5 5 | 2 3 1 1 | 22 45 | 9998 | 0.060206 | | 6 2 3 6 | 4 3 1 1 | 17 58 | 10474 | -0.060206 | | 3 2 6 6 | 1 3 1 1 | 24 58 | 10481 | -0.060206 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9910 Printed all single excitations greater than 0.196199 Printed all double excitations greater than 0.038807 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 21.9790 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.4063 % Double Excitation Contribution : 5.5937 % ||T1||/||T2|| : 4.1082 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 | | 0.686106 | | 7 6 | 1 1 | 24 | | 0.686106 | +-----------------------------------------------------------------------------+ | 7 5 6 5 | 5 4 1 1 | 28 44 | 4535 | -0.056749 | | 7 6 6 6 | 7 3 1 1 | 30 57 | 5018 | -0.056749 | | 6 1 3 5 | 2 3 1 1 | 15 45 | 9991 | -0.063949 | | 4 1 5 5 | 2 3 1 1 | 22 45 | 9998 | -0.099940 | | 6 2 3 6 | 4 3 1 1 | 17 58 | 10474 | -0.099940 | | 3 2 6 6 | 1 3 1 1 | 24 58 | 10481 | -0.063949 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9880 Printed all single excitations greater than 0.194326 Printed all double excitations greater than 0.047302 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 24.3629 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.8554 % Double Excitation Contribution : 98.1446 % ||T1||/||T2|| : 0.1375 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 | | 0.096005 | | 7 6 | 1 1 | 24 | | 0.096005 | +-----------------------------------------------------------------------------+ | 4 1 6 6 | 1 4 1 1 | 39 42 | 7685 | -0.652275 | | 4 1 5 5 | 2 3 1 1 | 22 45 | 9998 | 0.477645 | | 6 2 3 6 | 4 3 1 1 | 17 58 | 10474 | 0.477645 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9488 Printed all single excitations greater than 0.027243 Printed all double excitations greater than 0.198136 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= 0.807713 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.803245 21.857409 2 0.807805 21.981495 Converged root to diff. -0.000093 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -195.172630952293559 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 21.8574 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.2959 % Double Excitation Contribution : 3.7041 % ||T1||/||T2|| : 5.0987 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 | | 0.692626 | | 7 6 | 1 1 | 24 | | -0.692626 | +-----------------------------------------------------------------------------+ | 7 5 6 5 | 5 4 1 1 | 28 44 | 4535 | 0.046823 | | 6 5 7 5 | 5 4 1 1 | 35 44 | 4542 | 0.046823 | | 8 6 5 6 | 3 3 1 1 | 23 57 | 5011 | -0.046823 | | 7 6 6 6 | 7 3 1 1 | 30 57 | 5018 | -0.046823 | | 6 1 3 5 | 2 3 1 1 | 15 45 | 9991 | 0.058997 | | 4 1 5 5 | 2 3 1 1 | 22 45 | 9998 | 0.058997 | | 6 2 3 6 | 4 3 1 1 | 17 58 | 10474 | -0.058997 | | 3 2 6 6 | 1 3 1 1 | 24 58 | 10481 | -0.058997 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9910 Printed all single excitations greater than 0.196261 Printed all double excitations greater than 0.038492 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 21.9815 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.5998 % Double Excitation Contribution : 5.4002 % ||T1||/||T2|| : 4.1854 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 | | 0.686810 | | 7 6 | 1 1 | 24 | | 0.686810 | +-----------------------------------------------------------------------------+ | 7 5 6 5 | 5 4 1 1 | 28 44 | 4535 | -0.056758 | | 7 6 6 6 | 7 3 1 1 | 30 57 | 5018 | -0.056758 | | 6 1 3 5 | 2 3 1 1 | 15 45 | 9991 | -0.062464 | | 4 1 5 5 | 2 3 1 1 | 22 45 | 9998 | -0.096743 | | 6 2 3 6 | 4 3 1 1 | 17 58 | 10474 | -0.096743 | | 3 2 6 6 | 1 3 1 1 | 24 58 | 10481 | -0.062464 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9881 Printed all single excitations greater than 0.194525 Printed all double excitations greater than 0.046477 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.803245 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.803245 21.857411 Converged root to diff. -0.000000 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -195.177190951363741 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 21.8574 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.2959 % Double Excitation Contribution : 3.7041 % ||T1||/||T2|| : 5.0987 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 | | 0.692626 | | 7 6 | 1 1 | 24 | | -0.692626 | +-----------------------------------------------------------------------------+ | 7 5 6 5 | 5 4 1 1 | 28 44 | 4535 | 0.046823 | | 6 5 7 5 | 5 4 1 1 | 35 44 | 4542 | 0.046823 | | 8 6 5 6 | 3 3 1 1 | 23 57 | 5011 | -0.046823 | | 7 6 6 6 | 7 3 1 1 | 30 57 | 5018 | -0.046823 | | 6 1 3 5 | 2 3 1 1 | 15 45 | 9991 | 0.058997 | | 4 1 5 5 | 2 3 1 1 | 22 45 | 9998 | 0.058997 | | 6 2 3 6 | 4 3 1 1 | 17 58 | 10474 | -0.058997 | | 3 2 6 6 | 1 3 1 1 | 24 58 | 10481 | -0.058997 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9910 Printed all single excitations greater than 0.196261 Printed all double excitations greater than 0.038492 ******************************************************************************* -------------------------- 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= 1.045345 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.7790622963 21.1993634695 2 0.8009892773 21.7960269715 3 0.8428638819 22.9354929275 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -195.201373770532683 @@ 4 2 -195.179446789623597 @@ 4 3 -195.137572184964881 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 21.1994 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9673 % Double Excitation Contribution (+/-): 0.1584 % / 0.8743 % ||T1||/||T2|| : 9.7895 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 | | 0.701578 | | 7 6 | 1 1 | 24 | | 0.701578 | +-----------------------------------------------------------------------------+ | 7 5 6 5 | 5 4 1 1 | 28 44 | (-) 4535 | 0.023954 | | 7 6 6 6 | 7 3 1 1 | 30 57 | (-) 5018 | 0.023954 | | 4 1 5 5 | 2 3 1 1 | 22 45 | (-) 9998 | 0.039812 | | 6 2 3 6 | 4 3 1 1 | 17 58 | (-) 10474 | 0.039812 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9944 Printed all single excitations greater than 0.198965 Printed all double excitations greater than 0.020324 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 21.7960 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.4556 % Double Excitation Contribution (+/-): 0.1641 % / 2.3803 % ||T1||/||T2|| : 6.1889 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 | | -0.696852 | | 7 6 | 1 1 | 24 | | 0.696852 | +-----------------------------------------------------------------------------+ | 4 1 6 6 | 1 4 1 1 | 39 42 | (-) 7685 | 0.049320 | | 4 1 5 5 | 2 3 1 1 | 22 45 | (-) 9998 | 0.082107 | | 6 2 3 6 | 4 3 1 1 | 17 58 | (-) 10474 | -0.082107 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9935 Printed all single excitations greater than 0.197439 Printed all double excitations greater than 0.031902 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 22.9355 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 18.2622 % Double Excitation Contribution (+/-): 0.1492 % / 81.5885 % ||T1||/||T2|| : 0.4727 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 | | -0.301731 | | 7 6 | 1 1 | 24 | | 0.301731 | +-----------------------------------------------------------------------------+ | 4 1 6 6 | 1 4 1 1 | 39 42 | (-) 7685 | -0.617661 | | 4 1 5 5 | 2 3 1 1 | 22 45 | (-) 9998 | -0.430008 | | 6 2 3 6 | 4 3 1 1 | 17 58 | (-) 10474 | 0.430008 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9661 Printed all single excitations greater than 0.085469 Printed all double excitations greater than 0.180818 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.842864 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.779080 21.199852 2 0.801535 21.810885 3 0.853029 23.212096 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.853029 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.779080 21.199858 2 0.801525 21.810602 3 0.852546 23.198955 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.852546 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.779080 21.199846 2 0.801525 21.810615 3 0.852569 23.199581 Converged root to diff. -0.000023 for root 3 in 4 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -195.127867141646504 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 21.1998 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0194 % Double Excitation Contribution (+/-): 0.1574 % / 0.8232 % ||T1||/||T2|| : 10.0486 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 | | 0.701765 | | 7 6 | 1 1 | 24 | | 0.701765 | +-----------------------------------------------------------------------------+ | 7 5 6 5 | 5 4 1 1 | 28 44 | (-) 4535 | 0.023821 | | 7 6 6 6 | 7 3 1 1 | 30 57 | (-) 5018 | 0.023821 | | 4 1 5 5 | 2 3 1 1 | 22 45 | (-) 9998 | 0.037015 | | 6 2 3 6 | 4 3 1 1 | 17 58 | (-) 10474 | 0.037015 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9944 Printed all single excitations greater than 0.199017 Printed all double excitations greater than 0.019805 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 21.8106 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0125 % Double Excitation Contribution (+/-): 0.1626 % / 1.8249 % ||T1||/||T2|| : 7.0225 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 | | -0.698844 | | 7 6 | 1 1 | 24 | | 0.698844 | +-----------------------------------------------------------------------------+ | 7 5 6 5 | 5 4 1 1 | 28 44 | (-) 4535 | 0.029211 | | 7 6 6 6 | 7 3 1 1 | 30 57 | (-) 5018 | -0.029211 | | 4 1 6 6 | 1 4 1 1 | 39 42 | (-) 7685 | 0.034380 | | 4 1 5 5 | 2 3 1 1 | 22 45 | (-) 9998 | 0.069622 | | 6 2 3 6 | 4 3 1 1 | 17 58 | (-) 10474 | -0.069622 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9947 Printed all single excitations greater than 0.198003 Printed all double excitations greater than 0.028196 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 23.1996 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 12.2704 % Double Excitation Contribution (+/-): 0.1537 % / 87.5760 % ||T1||/||T2|| : 0.3740 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 | | -0.247338 | | 7 6 | 1 1 | 24 | | 0.247338 | +-----------------------------------------------------------------------------+ | 4 1 6 6 | 1 4 1 1 | 39 42 | (-) 7685 | -0.636763 | | 4 1 5 5 | 2 3 1 1 | 22 45 | (-) 9998 | -0.447497 | | 6 2 3 6 | 4 3 1 1 | 17 58 | (-) 10474 | 0.447497 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9635 Printed all single excitations greater than 0.070058 Printed all double excitations greater than 0.187328 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= 0.801525 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.779086 21.200012 2 0.801615 21.813056 Converged root to diff. -0.000090 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -195.178820992163509 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 21.2000 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0306 % Double Excitation Contribution (+/-): 0.1571 % / 0.8123 % ||T1||/||T2|| : 10.1075 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 | | 0.701805 | | 7 6 | 1 1 | 24 | | 0.701805 | +-----------------------------------------------------------------------------+ | 7 5 6 5 | 5 4 1 1 | 28 44 | (-) 4535 | 0.023783 | | 7 6 6 6 | 7 3 1 1 | 30 57 | (-) 5018 | 0.023783 | | 4 1 5 5 | 2 3 1 1 | 22 45 | (-) 9998 | 0.036401 | | 6 2 3 6 | 4 3 1 1 | 17 58 | (-) 10474 | 0.036401 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9944 Printed all single excitations greater than 0.199028 Printed all double excitations greater than 0.019691 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 21.8131 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.1046 % Double Excitation Contribution (+/-): 0.1623 % / 1.7331 % ||T1||/||T2|| : 7.1945 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 | | -0.699173 | | 7 6 | 1 1 | 24 | | 0.699173 | +-----------------------------------------------------------------------------+ | 7 5 6 5 | 5 4 1 1 | 28 44 | (-) 4535 | 0.029186 | | 7 6 6 6 | 7 3 1 1 | 30 57 | (-) 5018 | -0.029186 | | 4 1 6 6 | 1 4 1 1 | 39 42 | (-) 7685 | 0.031530 | | 4 1 5 5 | 2 3 1 1 | 22 45 | (-) 9998 | 0.067283 | | 6 2 3 6 | 4 3 1 1 | 17 58 | (-) 10474 | -0.067283 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9947 Printed all single excitations greater than 0.198096 Printed all double excitations greater than 0.027534 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.779086 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.779066 21.199452 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 -195.201370515108295 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 21.1995 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0306 % Double Excitation Contribution (+/-): 0.1571 % / 0.8123 % ||T1||/||T2|| : 10.1075 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 | | 0.701805 | | 7 6 | 1 1 | 24 | | 0.701805 | +-----------------------------------------------------------------------------+ | 7 5 6 5 | 5 4 1 1 | 28 44 | (-) 4535 | 0.023783 | | 7 6 6 6 | 7 3 1 1 | 30 57 | (-) 5018 | 0.023783 | | 4 1 5 5 | 2 3 1 1 | 22 45 | (-) 9998 | 0.036401 | | 6 2 3 6 | 4 3 1 1 | 17 58 | (-) 10474 | 0.036401 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9944 Printed all single excitations greater than 0.199028 Printed all double excitations greater than 0.019691 ******************************************************************************* -------------------------- 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= 1.190606 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4202489408 11.4355553909 2 0.4537404863 12.3469067057 3 0.9228544186 25.1121461557 Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -195.560187126119246 @@ 5 2 -195.526695580532163 @@ 5 3 -195.057581648235242 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.4356 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.7716 % Double Excitation Contribution : 3.2284 % ||T1||/||T2|| : 5.4750 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 | | -0.695007 | | 3 7 | 1 1 | 63 | | 0.695000 | +-----------------------------------------------------------------------------+ | 5 6 1 6 | 7 2 1 1 | 7 56 | 3802 | 0.041310 | | 3 6 7 6 | 7 1 1 1 | 69 55 | 3795 | 0.079694 | | 2 7 6 7 | 7 1 1 1 | 62 62 | 4271 | -0.041307 | | 3 7 7 7 | 7 1 1 1 | 69 62 | 4278 | -0.079695 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9910 Printed all single excitations greater than 0.196745 Printed all double excitations greater than 0.035935 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.3469 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.4245 % Double Excitation Contribution : 3.5755 % ||T1||/||T2|| : 5.1931 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 | | 0.693431 | | 3 7 | 1 1 | 63 | | 0.693434 | +-----------------------------------------------------------------------------+ | 5 6 1 6 | 7 2 1 1 | 7 56 | 3802 | -0.056543 | | 3 6 7 6 | 7 1 1 1 | 69 55 | 3795 | -0.079397 | | 2 7 6 7 | 7 1 1 1 | 62 62 | 4271 | -0.056542 | | 3 7 7 7 | 7 1 1 1 | 69 62 | 4278 | -0.079398 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9903 Printed all single excitations greater than 0.196392 Printed all double excitations greater than 0.037818 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 25.1121 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0075 % Double Excitation Contribution : 99.9925 % ||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 6 | 1 1 | 56 | | -0.004284 | | 2 6 | 2 1 | 57 | | 0.003175 | | 2 6 | 3 1 | 58 | | -0.002709 | | 3 7 | 1 1 | 63 | | 0.004285 | | 3 7 | 2 1 | 64 | | -0.003176 | | 3 7 | 3 1 | 65 | | 0.002708 | +-----------------------------------------------------------------------------+ | 2 5 5 6 | 7 2 1 1 | 38 39 | 6782 | 0.626620 | | 2 5 5 6 | 7 3 1 1 | 38 40 | 6836 | -0.299272 | | 4 5 6 7 | 3 2 1 1 | 41 42 | 9863 | -0.626618 | | 4 5 6 7 | 3 3 1 1 | 41 43 | 9917 | 0.299278 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9821 Printed all single excitations greater than 0.002000 Printed all double excitations greater than 0.199992 Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 26 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 27 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.922854 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.419737 11.421618 2 0.453083 12.329011 3 0.941493 25.619333 Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 26 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 27 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.941493 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.419767 11.422433 2 0.453121 12.330059 3 0.940311 25.587165 Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 26 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 27 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.940311 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.419764 11.422371 2 0.453118 12.329979 3 0.940387 25.589219 Converged root to diff. -0.000075 for root 3 in 4 iterations Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 5 3 -195.040049550506154 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.4224 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8238 % Double Excitation Contribution : 3.1762 % ||T1||/||T2|| : 5.5212 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 | | -0.695191 | | 3 7 | 1 1 | 63 | | 0.695191 | +-----------------------------------------------------------------------------+ | 5 6 1 6 | 7 2 1 1 | 7 56 | 3802 | 0.040599 | | 3 6 7 6 | 7 1 1 1 | 69 55 | 3795 | 0.078799 | | 2 7 6 7 | 7 1 1 1 | 62 62 | 4271 | -0.040599 | | 3 7 7 7 | 7 1 1 1 | 69 62 | 4278 | -0.078799 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9911 Printed all single excitations greater than 0.196798 Printed all double excitations greater than 0.035644 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.3300 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.4923 % Double Excitation Contribution : 3.5077 % ||T1||/||T2|| : 5.2449 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 | | 0.693675 | | 3 7 | 1 1 | 63 | | 0.693675 | +-----------------------------------------------------------------------------+ | 5 6 1 6 | 7 2 1 1 | 7 56 | 3802 | -0.055528 | | 3 6 7 6 | 7 1 1 1 | 69 55 | 3795 | -0.078384 | | 2 7 6 7 | 7 1 1 1 | 62 62 | 4271 | -0.055528 | | 3 7 7 7 | 7 1 1 1 | 69 62 | 4278 | -0.078384 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9904 Printed all single excitations greater than 0.196461 Printed all double excitations greater than 0.037458 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 25.5892 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0067 % Double Excitation Contribution : 99.9933 % ||T1||/||T2|| : 0.0082 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 | | -0.003733 | | 2 6 | 2 1 | 57 | | 0.003228 | | 2 6 | 3 1 | 58 | | -0.002690 | | 3 7 | 1 1 | 63 | | 0.003733 | | 3 7 | 2 1 | 64 | | -0.003228 | | 3 7 | 3 1 | 65 | | 0.002690 | +-----------------------------------------------------------------------------+ | 2 5 5 6 | 7 2 1 1 | 38 39 | 6782 | 0.625906 | | 2 5 5 6 | 7 3 1 1 | 38 40 | 6836 | -0.299413 | | 4 5 6 7 | 3 2 1 1 | 41 42 | 9863 | -0.625906 | | 4 5 6 7 | 3 3 1 1 | 41 43 | 9917 | 0.299413 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9813 Printed all single excitations greater than 0.002000 Printed all double excitations greater than 0.199993 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= 0.453118 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.419084 11.403843 2 0.452270 12.306897 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= 0.452270 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.419082 11.403811 2 0.452269 12.306858 Converged root to diff. 0.000001 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 5 2 -195.528167357505708 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.4038 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9029 % Double Excitation Contribution : 3.0971 % ||T1||/||T2|| : 5.5936 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 | | -0.695475 | | 3 7 | 1 1 | 63 | | 0.695475 | +-----------------------------------------------------------------------------+ | 5 6 1 6 | 7 2 1 1 | 7 56 | 3802 | 0.039559 | | 3 6 7 6 | 7 1 1 1 | 69 55 | 3795 | 0.077436 | | 2 7 6 7 | 7 1 1 1 | 62 62 | 4271 | -0.039559 | | 3 7 7 7 | 7 1 1 1 | 69 62 | 4278 | -0.077436 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9912 Printed all single excitations greater than 0.196879 Printed all double excitations greater than 0.035197 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.3069 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.5932 % Double Excitation Contribution : 3.4068 % ||T1||/||T2|| : 5.3248 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 | | 0.694038 | | 3 7 | 1 1 | 63 | | 0.694038 | +-----------------------------------------------------------------------------+ | 5 6 1 6 | 7 2 1 1 | 7 56 | 3802 | -0.054062 | | 3 6 7 6 | 7 1 1 1 | 69 55 | 3795 | -0.076869 | | 2 7 6 7 | 7 1 1 1 | 62 62 | 4271 | -0.054062 | | 3 7 7 7 | 7 1 1 1 | 69 62 | 4278 | -0.076869 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9905 Printed all single excitations greater than 0.196564 Printed all double excitations greater than 0.036915 Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.419082 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.419047 11.402862 Converged root to diff. 0.000035 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 5 1 -195.561388578522639 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.4029 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9073 % Double Excitation Contribution : 3.0927 % ||T1||/||T2|| : 5.5977 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 | | -0.695491 | | 3 7 | 1 1 | 63 | | 0.695491 | +-----------------------------------------------------------------------------+ | 5 6 1 6 | 7 2 1 1 | 7 56 | 3802 | 0.039508 | | 3 6 7 6 | 7 1 1 1 | 69 55 | 3795 | 0.077367 | | 2 7 6 7 | 7 1 1 1 | 62 62 | 4271 | -0.039508 | | 3 7 7 7 | 7 1 1 1 | 69 62 | 4278 | -0.077367 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9912 Printed all single excitations greater than 0.196883 Printed all double excitations greater than 0.035172 ******************************************************************************* -------------------------- 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= 1.141983 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3790116048 10.3134303989 2 0.4059962461 11.0477198401 3 0.9072816494 24.6883895473 Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -195.601424462057849 @@ 5 2 -195.574439820793003 @@ 5 3 -195.073154417523227 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.3134 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2127 % Double Excitation Contribution (+/-): 0.2376 % / 0.5497 % ||T1||/||T2|| : 11.2260 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 | | 0.701429 | | 3 7 | 1 1 | 63 | | 0.701429 | +-----------------------------------------------------------------------------+ | 5 6 1 6 | 7 2 1 1 | 7 56 | (+) 3802 | -0.023053 | | 5 6 1 6 | 7 2 1 1 | 7 56 | (-) 3802 | 0.020727 | | 3 6 7 6 | 7 1 1 1 | 69 55 | (-) 3795 | 0.026997 | | 2 7 6 7 | 7 1 1 1 | 62 62 | (-) 4271 | 0.020727 | | 3 7 7 7 | 7 1 1 1 | 69 62 | (-) 4278 | 0.026997 | | 2 7 7 6 | 1 1 1 1 | 31 24 | (+) 11406 | 0.023053 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9937 Printed all single excitations greater than 0.199211 Printed all double excitations greater than 0.017746 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.0477 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1238 % Double Excitation Contribution (+/-): 0.1909 % / 0.6853 % ||T1||/||T2|| : 10.6360 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 | | -0.703041 | | 3 7 | 1 1 | 63 | | 0.703041 | +-----------------------------------------------------------------------------+ | 5 6 1 6 | 7 2 1 1 | 7 56 | (-) 3802 | -0.029537 | | 3 6 7 6 | 7 1 1 1 | 69 55 | (-) 3795 | -0.027252 | | 2 7 6 7 | 7 1 1 1 | 62 62 | (-) 4271 | 0.029537 | | 3 7 7 7 | 7 1 1 1 | 69 62 | (-) 4278 | 0.027252 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9959 Printed all single excitations greater than 0.199122 Printed all double excitations greater than 0.018721 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 24.6884 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0030 % Double Excitation Contribution (+/-): 0.0448 % / 99.9522 % ||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 6 | 1 1 | 56 | | 0.003674 | | 2 6 | 3 1 | 58 | | 0.001115 | | 3 7 | 1 1 | 63 | | -0.003674 | | 3 7 | 3 1 | 65 | | -0.001115 | +-----------------------------------------------------------------------------+ | 2 5 5 6 | 7 2 1 1 | 38 39 | (-) 6782 | 0.693446 | | 4 5 6 7 | 3 2 1 1 | 41 42 | (-) 9863 | -0.693446 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9807 Printed all single excitations greater than 0.001096 Printed all double excitations greater than 0.199997 Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 29 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 30 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.907282 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.378467 10.298607 2 0.405495 11.034091 3 0.922791 25.110426 Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 29 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 30 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.922791 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.378514 10.299884 2 0.405529 11.034995 3 0.921846 25.084702 Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 29 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 30 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.921846 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.378511 10.299806 2 0.405526 11.034918 3 0.921904 25.086278 Converged root to diff. -0.000058 for root 3 in 4 iterations Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 5 3 -195.058532303110155 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.2998 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2250 % Double Excitation Contribution (+/-): 0.2333 % / 0.5418 % ||T1||/||T2|| : 11.3150 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 | | 0.701471 | | 3 7 | 1 1 | 63 | | 0.701471 | +-----------------------------------------------------------------------------+ | 5 6 1 6 | 7 2 1 1 | 7 56 | (+) 3802 | -0.022680 | | 5 6 1 6 | 7 2 1 1 | 7 56 | (-) 3802 | 0.020427 | | 3 6 7 6 | 7 1 1 1 | 69 55 | (-) 3795 | 0.026695 | | 2 7 6 7 | 7 1 1 1 | 62 62 | (-) 4271 | 0.020427 | | 3 7 7 7 | 7 1 1 1 | 69 62 | (-) 4278 | 0.026695 | | 2 7 7 6 | 1 1 1 1 | 31 24 | (+) 11406 | 0.022680 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9937 Printed all single excitations greater than 0.199223 Printed all double excitations greater than 0.017607 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.0349 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1365 % Double Excitation Contribution (+/-): 0.1882 % / 0.6753 % ||T1||/||T2|| : 10.7148 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 | | -0.703086 | | 3 7 | 1 1 | 63 | | 0.703086 | +-----------------------------------------------------------------------------+ | 5 6 1 6 | 7 2 1 1 | 7 56 | (-) 3802 | -0.029160 | | 3 6 7 6 | 7 1 1 1 | 69 55 | (-) 3795 | -0.026948 | | 2 7 6 7 | 7 1 1 1 | 62 62 | (-) 4271 | 0.029160 | | 3 7 7 7 | 7 1 1 1 | 69 62 | (-) 4278 | 0.026948 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9959 Printed all single excitations greater than 0.199135 Printed all double excitations greater than 0.018585 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 25.0863 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0026 % Double Excitation Contribution (+/-): 0.0466 % / 99.9508 % ||T1||/||T2|| : 0.0051 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 | | 0.003356 | | 2 6 | 3 1 | 58 | | 0.001109 | | 3 7 | 1 1 | 63 | | -0.003356 | | 3 7 | 3 1 | 65 | | -0.001109 | +-----------------------------------------------------------------------------+ | 2 5 5 6 | 7 2 1 1 | 38 39 | (-) 6782 | 0.692928 | | 4 5 6 7 | 3 2 1 1 | 41 42 | (-) 9863 | -0.692928 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9800 Printed all single excitations greater than 0.001011 Printed all double excitations greater than 0.199997 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= 0.405526 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.377604 10.275114 2 0.404713 11.012789 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= 0.404713 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.377602 10.275066 2 0.404711 11.012743 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 -195.575725207134127 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.2751 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2453 % Double Excitation Contribution (+/-): 0.2263 % / 0.5284 % ||T1||/||T2|| : 11.4675 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 | | 0.701542 | | 3 7 | 1 1 | 63 | | 0.701542 | +-----------------------------------------------------------------------------+ | 5 6 1 6 | 7 2 1 1 | 7 56 | (+) 3802 | -0.022074 | | 5 6 1 6 | 7 2 1 1 | 7 56 | (-) 3802 | 0.019935 | | 3 6 7 6 | 7 1 1 1 | 69 55 | (-) 3795 | 0.026175 | | 2 7 6 7 | 7 1 1 1 | 62 62 | (-) 4271 | 0.019935 | | 3 7 7 7 | 7 1 1 1 | 69 62 | (-) 4278 | 0.026175 | | 2 7 7 6 | 1 1 1 1 | 31 24 | (+) 11406 | 0.022074 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9937 Printed all single excitations greater than 0.199244 Printed all double excitations greater than 0.017375 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.0127 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1597 % Double Excitation Contribution (+/-): 0.1834 % / 0.6568 % ||T1||/||T2|| : 10.8633 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 | | -0.703169 | | 3 7 | 1 1 | 63 | | 0.703169 | +-----------------------------------------------------------------------------+ | 5 6 1 6 | 7 2 1 1 | 7 56 | (-) 3802 | -0.028473 | | 3 6 7 6 | 7 1 1 1 | 69 55 | (-) 3795 | -0.026389 | | 2 7 6 7 | 7 1 1 1 | 62 62 | (-) 4271 | 0.028473 | | 3 7 7 7 | 7 1 1 1 | 69 62 | (-) 4278 | 0.026389 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9959 Printed all single excitations greater than 0.199158 Printed all double excitations greater than 0.018333 Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.377602 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.377567 10.274110 Converged root to diff. 0.000035 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 5 1 -195.602869445709416 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.2741 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2462 % Double Excitation Contribution (+/-): 0.2260 % / 0.5278 % ||T1||/||T2|| : 11.4743 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 | | 0.701545 | | 3 7 | 1 1 | 63 | | 0.701545 | +-----------------------------------------------------------------------------+ | 5 6 1 6 | 7 2 1 1 | 7 56 | (+) 3802 | -0.022051 | | 5 6 1 6 | 7 2 1 1 | 7 56 | (-) 3802 | 0.019915 | | 3 6 7 6 | 7 1 1 1 | 69 55 | (-) 3795 | 0.026153 | | 2 7 6 7 | 7 1 1 1 | 62 62 | (-) 4271 | 0.019915 | | 3 7 7 7 | 7 1 1 1 | 69 62 | (-) 4278 | 0.026153 | | 2 7 7 6 | 1 1 1 1 | 31 24 | (+) 11406 | 0.022051 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9937 Printed all single excitations greater than 0.199245 Printed all double excitations greater than 0.017364 ******************************************************************************* -------------------------- 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= 1.115682 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4544530068 12.3662953726 2 0.5486120097 14.9284921789 3 0.8778766776 23.8882395635 Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -195.525983060112452 @@ 6 2 -195.431824057155154 @@ 6 3 -195.102559389269487 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.3663 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8947 % Double Excitation Contribution : 3.1053 % ||T1||/||T2|| : 5.5860 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 | | 0.946050 | | 1 6 | 2 1 | 40 | | -0.266088 | +-----------------------------------------------------------------------------+ | 6 5 1 5 | 6 9 1 1 | 6 49 | 6324 | 0.035638 | | 1 5 6 5 | 9 9 1 1 | 47 49 | 6365 | -0.084687 | | 4 5 7 5 | 3 9 1 1 | 54 49 | 6372 | -0.062057 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9890 Printed all single excitations greater than 0.196870 Printed all double excitations greater than 0.035243 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.9285 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.6384 % Double Excitation Contribution : 4.3616 % ||T1||/||T2|| : 4.6827 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 | | 0.261652 | | 1 6 | 2 1 | 40 | | 0.940472 | +-----------------------------------------------------------------------------+ | 5 5 1 6 | 5 13 1 1 | 5 50 | 3386 | 0.059794 | | 7 5 3 6 | 6 7 1 1 | 41 44 | 3008 | 0.067129 | | 6 5 1 5 | 7 11 1 1 | 7 51 | 6433 | -0.101766 | | 6 5 1 5 | 7 11 2 1 | 14 51 | 6440 | -0.077637 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9886 Printed all single excitations greater than 0.195590 Printed all double excitations greater than 0.041769 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 23.8882 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0497 % Double Excitation Contribution : 99.9503 % ||T1||/||T2|| : 0.0223 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 | | 0.013896 | | 1 6 | 2 1 | 40 | | -0.005517 | | 1 6 | 4 1 | 42 | | 0.005692 | | 2 5 | 1 1 | 32 | | 0.012032 | | 5 2 | 1 1 | 15 | | 0.007808 | +-----------------------------------------------------------------------------+ | 7 5 3 6 | 6 7 1 1 | 41 44 | 3008 | -0.572973 | | 3 7 6 5 | 2 5 1 1 | 25 35 | 10679 | -0.779504 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9677 Printed all single excitations greater than 0.004459 Printed all double excitations greater than 0.199950 Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 32 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 33 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.877877 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.454074 12.355973 2 0.548318 14.920484 3 0.895125 24.357599 Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 32 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 33 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.895125 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.454097 12.356615 2 0.548338 14.921036 3 0.893984 24.326544 Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 32 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 33 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.893984 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.454095 12.356561 2 0.548336 14.920978 3 0.894056 24.328492 Converged root to diff. -0.000072 for root 3 in 4 iterations Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 6 3 -195.086380393621653 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.3566 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9373 % Double Excitation Contribution : 3.0627 % ||T1||/||T2|| : 5.6260 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 | | 0.946036 | | 1 6 | 2 1 | 40 | | -0.266931 | +-----------------------------------------------------------------------------+ | 6 5 1 5 | 6 9 1 1 | 6 49 | 6324 | 0.035410 | | 1 5 6 5 | 9 9 1 1 | 47 49 | 6365 | -0.083820 | | 4 5 7 5 | 3 9 1 1 | 54 49 | 6372 | -0.061222 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9891 Printed all single excitations greater than 0.196914 Printed all double excitations greater than 0.035001 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.9210 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.7609 % Double Excitation Contribution : 4.2391 % ||T1||/||T2|| : 4.7529 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 | | 0.262749 | | 1 6 | 2 1 | 40 | | 0.940818 | +-----------------------------------------------------------------------------+ | 5 5 1 6 | 5 13 1 1 | 5 50 | 3386 | 0.056774 | | 7 5 3 6 | 6 7 1 1 | 41 44 | 3008 | 0.064377 | | 6 5 1 5 | 7 11 1 1 | 7 51 | 6433 | -0.100702 | | 6 5 1 5 | 7 11 2 1 | 14 51 | 6440 | -0.076602 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9887 Printed all single excitations greater than 0.195715 Printed all double excitations greater than 0.041178 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 24.3285 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0527 % Double Excitation Contribution : 99.9473 % ||T1||/||T2|| : 0.0230 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 | | 0.014713 | | 1 6 | 4 1 | 42 | | 0.005274 | | 2 5 | 1 1 | 32 | | 0.013035 | | 5 2 | 1 1 | 15 | | 0.008776 | +-----------------------------------------------------------------------------+ | 7 5 3 6 | 6 7 1 1 | 41 44 | 3008 | -0.589153 | | 3 7 6 5 | 2 5 1 1 | 25 35 | 10679 | -0.767824 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9681 Printed all single excitations greater than 0.004592 Printed all double excitations greater than 0.199947 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= 0.548336 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.453665 12.344856 2 0.547981 14.911311 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= 0.547981 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.453665 12.344842 2 0.547980 14.911297 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 -195.432455978093458 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.3448 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9919 % Double Excitation Contribution : 3.0081 % ||T1||/||T2|| : 5.6784 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 | | 0.946027 | | 1 6 | 2 1 | 40 | | -0.267983 | +-----------------------------------------------------------------------------+ | 6 5 1 5 | 6 9 1 1 | 6 49 | 6324 | 0.035096 | | 1 5 6 5 | 9 9 1 1 | 47 49 | 6365 | -0.082694 | | 4 5 7 5 | 3 9 1 1 | 54 49 | 6372 | -0.060163 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9892 Printed all single excitations greater than 0.196969 Printed all double excitations greater than 0.034687 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.9113 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.9060 % Double Excitation Contribution : 4.0940 % ||T1||/||T2|| : 4.8400 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 | | 0.264077 | | 1 6 | 2 1 | 40 | | 0.941217 | +-----------------------------------------------------------------------------+ | 5 5 1 6 | 5 13 1 1 | 5 50 | 3386 | 0.053330 | | 7 5 3 6 | 6 7 1 1 | 41 44 | 3008 | 0.061165 | | 6 5 1 5 | 7 11 1 1 | 7 51 | 6433 | -0.099313 | | 6 5 1 5 | 7 11 2 1 | 14 51 | 6440 | -0.075251 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9888 Printed all single excitations greater than 0.195863 Printed all double excitations greater than 0.040467 Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.453665 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.453565 12.342141 Converged root to diff. 0.000099 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 6 1 -195.526870721033248 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.3421 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.0048 % Double Excitation Contribution : 2.9952 % ||T1||/||T2|| : 5.6909 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 | | 0.946078 | | 1 6 | 2 1 | 40 | | -0.268039 | +-----------------------------------------------------------------------------+ | 6 5 1 5 | 6 9 1 1 | 6 49 | 6324 | 0.035020 | | 1 5 6 5 | 9 9 1 1 | 47 49 | 6365 | -0.082426 | | 4 5 7 5 | 3 9 1 1 | 54 49 | 6372 | -0.059913 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9892 Printed all single excitations greater than 0.196982 Printed all double excitations greater than 0.034614 ******************************************************************************* -------------------------- 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= 1.093412 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4305466972 11.7157715989 2 0.5408906233 14.7183825652 3 0.8608150533 23.4239691479 Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -195.549889369642386 @@ 6 2 -195.439545443616311 @@ 6 3 -195.119621013624737 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.7158 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0986 % Double Excitation Contribution (+/-): 0.2318 % / 0.6695 % ||T1||/||T2|| : 10.4854 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 | | 0.974112 | +-----------------------------------------------------------------------------+ | 1 5 6 5 | 9 9 1 1 | 47 49 | (-) 6365 | 0.038806 | | 4 5 7 5 | 3 9 1 1 | 54 49 | (+) 6372 | -0.024682 | | 4 5 7 5 | 3 9 1 1 | 54 49 | (-) 6372 | 0.032537 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9757 Printed all single excitations greater than 0.199097 Printed all double excitations greater than 0.018988 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.7184 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7373 % Double Excitation Contribution (+/-): 0.3208 % / 0.9418 % ||T1||/||T2|| : 8.8430 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 | | 0.973638 | +-----------------------------------------------------------------------------+ | 5 5 1 6 | 5 13 1 1 | 5 50 | (-) 3386 | 0.031229 | | 7 5 3 6 | 6 7 1 1 | 41 44 | (-) 3008 | 0.023924 | | 6 5 1 5 | 7 11 1 1 | 7 51 | (-) 6433 | 0.045484 | | 6 5 1 5 | 7 11 2 1 | 14 51 | (+) 6440 | -0.031085 | | 6 5 1 5 | 7 11 2 1 | 14 51 | (-) 6440 | 0.040376 | | 3 7 6 5 | 2 5 1 1 | 25 35 | (+) 10679 | -0.026439 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9772 Printed all single excitations greater than 0.198733 Printed all double excitations greater than 0.022474 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 23.4240 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.4630 % Double Excitation Contribution (+/-): 7.5004 % / 92.0367 % ||T1||/||T2|| : 0.0682 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 | | 0.039841 | | 1 6 | 2 1 | 40 | | 0.051825 | +-----------------------------------------------------------------------------+ | 5 5 1 6 | 5 13 1 1 | 5 50 | (-) 3386 | -0.373949 | | 7 5 3 6 | 6 7 1 1 | 41 44 | (-) 3008 | 0.332169 | | 3 7 6 5 | 2 5 1 1 | 25 35 | (+) 10679 | 0.268946 | | 3 7 6 5 | 2 5 1 1 | 25 35 | (-) 10679 | 0.790533 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9756 Printed all single excitations greater than 0.013608 Printed all double excitations greater than 0.199536 Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 35 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 36 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.860815 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.430159 11.705211 2 0.540531 14.708586 3 0.876677 23.855593 Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 35 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 36 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.876677 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.430198 11.706287 2 0.540551 14.709151 3 0.875682 23.828511 Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 35 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 36 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.875682 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.430196 11.706218 2 0.540548 14.709060 3 0.875744 23.830219 Converged root to diff. -0.000063 for root 3 in 4 iterations Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 6 3 -195.104691595672904 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.7062 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1116 % Double Excitation Contribution (+/-): 0.2286 % / 0.6598 % ||T1||/||T2|| : 10.5623 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 | | 0.974100 | +-----------------------------------------------------------------------------+ | 1 5 6 5 | 9 9 1 1 | 47 49 | (-) 6365 | 0.038370 | | 4 5 7 5 | 3 9 1 1 | 54 49 | (+) 6372 | -0.024284 | | 4 5 7 5 | 3 9 1 1 | 54 49 | (-) 6372 | 0.032132 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9757 Printed all single excitations greater than 0.199110 Printed all double excitations greater than 0.018851 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.7091 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7759 % Double Excitation Contribution (+/-): 0.3089 % / 0.9151 % ||T1||/||T2|| : 8.9830 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 | | 0.973717 | +-----------------------------------------------------------------------------+ | 5 5 1 6 | 5 13 1 1 | 5 50 | (-) 3386 | 0.029718 | | 7 5 3 6 | 6 7 1 1 | 41 44 | (-) 3008 | 0.022917 | | 6 5 1 5 | 7 11 1 1 | 7 51 | (-) 6433 | 0.044957 | | 6 5 1 5 | 7 11 2 1 | 14 51 | (+) 6440 | -0.030612 | | 6 5 1 5 | 7 11 2 1 | 14 51 | (-) 6440 | 0.039869 | | 3 7 6 5 | 2 5 1 1 | 25 35 | (+) 10679 | -0.024935 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9771 Printed all single excitations greater than 0.198772 Printed all double excitations greater than 0.022128 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 23.8302 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.3907 % Double Excitation Contribution (+/-): 8.4607 % / 91.1487 % ||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 6 | 1 1 | 39 | | 0.036522 | | 1 6 | 2 1 | 40 | | 0.046674 | | 2 5 | 1 1 | 32 | | 0.013244 | +-----------------------------------------------------------------------------+ | 5 5 1 6 | 5 13 1 1 | 5 50 | (-) 3386 | -0.353523 | | 7 5 3 6 | 6 7 1 1 | 41 44 | (-) 3008 | 0.347692 | | 3 7 6 5 | 2 5 1 1 | 25 35 | (+) 10679 | 0.285605 | | 3 7 6 5 | 2 5 1 1 | 25 35 | (-) 10679 | 0.786961 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9749 Printed all single excitations greater than 0.012501 Printed all double excitations greater than 0.199609 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= 0.540548 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.429737 11.693737 2 0.540120 14.697413 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= 0.540120 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.429736 11.693713 2 0.540119 14.697381 Converged root to diff. 0.000001 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 6 2 -195.440317226487451 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.6937 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1265 % Double Excitation Contribution (+/-): 0.2249 % / 0.6486 % ||T1||/||T2|| : 10.6528 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 | | 0.974078 | +-----------------------------------------------------------------------------+ | 1 5 6 5 | 9 9 1 1 | 47 49 | (-) 6365 | 0.037863 | | 4 5 7 5 | 3 9 1 1 | 54 49 | (+) 6372 | -0.023834 | | 4 5 7 5 | 3 9 1 1 | 54 49 | (-) 6372 | 0.031654 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9756 Printed all single excitations greater than 0.199125 Printed all double excitations greater than 0.018692 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.6974 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8205 % Double Excitation Contribution (+/-): 0.2957 % / 0.8838 % ||T1||/||T2|| : 9.1533 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 | | 0.973804 | +-----------------------------------------------------------------------------+ | 5 5 1 6 | 5 13 1 1 | 5 50 | (-) 3386 | 0.027988 | | 7 5 3 6 | 6 7 1 1 | 41 44 | (-) 3008 | 0.021722 | | 6 5 1 5 | 7 11 1 1 | 7 51 | (-) 6433 | 0.044300 | | 6 5 1 5 | 7 11 2 1 | 14 51 | (+) 6440 | -0.030008 | | 6 5 1 5 | 7 11 2 1 | 14 51 | (-) 6440 | 0.039231 | | 3 7 6 5 | 2 5 1 1 | 25 35 | (+) 10679 | -0.023300 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9770 Printed all single excitations greater than 0.198817 Printed all double excitations greater than 0.021721 Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.429736 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.429613 11.690364 Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.429613 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.429613 11.690357 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 -195.550823330181942 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.6904 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1309 % Double Excitation Contribution (+/-): 0.2238 % / 0.6453 % ||T1||/||T2|| : 10.6801 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 | | 0.974095 | +-----------------------------------------------------------------------------+ | 1 5 6 5 | 9 9 1 1 | 47 49 | (-) 6365 | 0.037713 | | 4 5 7 5 | 3 9 1 1 | 54 49 | (+) 6372 | -0.023702 | | 4 5 7 5 | 3 9 1 1 | 54 49 | (-) 6372 | 0.031513 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9756 Printed all single excitations greater than 0.199129 Printed all double excitations greater than 0.018645 ******************************************************************************* -------------------------- 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= 1.115682 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4544530068 12.3662953725 2 0.5486120097 14.9284921789 3 0.8778766776 23.8882395640 Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -195.525983060114612 @@ 7 2 -195.431824057155950 @@ 7 3 -195.102559389250615 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.3663 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8947 % Double Excitation Contribution : 3.1053 % ||T1||/||T2|| : 5.5860 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 | | 0.946050 | | 1 7 | 2 1 | 43 | | -0.266088 | +-----------------------------------------------------------------------------+ | 3 5 5 5 | 4 13 1 1 | 35 53 | 8567 | -0.062057 | | 1 5 7 5 | 7 12 1 1 | 48 52 | 8526 | 0.035638 | | 1 5 7 5 | 1 13 1 1 | 42 53 | 8574 | -0.084687 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9890 Printed all single excitations greater than 0.196870 Printed all double excitations greater than 0.035243 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.9285 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.6384 % Double Excitation Contribution : 4.3616 % ||T1||/||T2|| : 4.6827 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 | | 0.261652 | | 1 7 | 2 1 | 43 | | 0.940472 | +-----------------------------------------------------------------------------+ | 5 5 1 7 | 8 10 1 1 | 8 50 | 3389 | 0.067129 | | 1 5 5 7 | 2 4 1 1 | 44 44 | 3011 | 0.059794 | | 1 5 7 5 | 8 14 1 1 | 49 54 | 8635 | -0.077637 | | 7 6 1 6 | 2 1 1 1 | 2 55 | 8642 | -0.101766 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9886 Printed all single excitations greater than 0.195590 Printed all double excitations greater than 0.041769 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 23.8882 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0497 % Double Excitation Contribution : 99.9503 % ||T1||/||T2|| : 0.0223 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 | | 0.013896 | | 1 7 | 2 1 | 43 | | -0.005517 | | 1 7 | 4 1 | 45 | | 0.005692 | | 3 5 | 1 1 | 32 | | 0.012032 | | 5 3 | 1 1 | 18 | | 0.007808 | +-----------------------------------------------------------------------------+ | 5 5 1 7 | 8 10 1 1 | 8 50 | 3389 | -0.572969 | | 3 5 6 6 | 7 8 1 1 | 30 45 | 11054 | -0.779508 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9677 Printed all single excitations greater than 0.004459 Printed all double excitations greater than 0.199950 Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 38 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 39 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.877877 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.454074 12.355973 2 0.548318 14.920484 3 0.895125 24.357599 Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 38 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 39 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.895125 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.454097 12.356615 2 0.548338 14.921036 3 0.893984 24.326544 Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 38 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 39 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.893984 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.454095 12.356561 2 0.548336 14.920978 3 0.894056 24.328492 Converged root to diff. -0.000072 for root 3 in 4 iterations Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 7 3 -195.086380393661813 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.3566 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9373 % Double Excitation Contribution : 3.0627 % ||T1||/||T2|| : 5.6260 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 | | 0.946036 | | 1 7 | 2 1 | 43 | | -0.266931 | +-----------------------------------------------------------------------------+ | 3 5 5 5 | 4 13 1 1 | 35 53 | 8567 | -0.061222 | | 1 5 7 5 | 7 12 1 1 | 48 52 | 8526 | 0.035410 | | 1 5 7 5 | 1 13 1 1 | 42 53 | 8574 | -0.083820 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9891 Printed all single excitations greater than 0.196914 Printed all double excitations greater than 0.035001 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.9210 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.7609 % Double Excitation Contribution : 4.2391 % ||T1||/||T2|| : 4.7529 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 | | 0.262749 | | 1 7 | 2 1 | 43 | | 0.940818 | +-----------------------------------------------------------------------------+ | 5 5 1 7 | 8 10 1 1 | 8 50 | 3389 | 0.064377 | | 1 5 5 7 | 2 4 1 1 | 44 44 | 3011 | 0.056774 | | 1 5 7 5 | 8 14 1 1 | 49 54 | 8635 | -0.076602 | | 7 6 1 6 | 2 1 1 1 | 2 55 | 8642 | -0.100702 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9887 Printed all single excitations greater than 0.195715 Printed all double excitations greater than 0.041178 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 24.3285 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0527 % Double Excitation Contribution : 99.9473 % ||T1||/||T2|| : 0.0230 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 | | 0.014713 | | 1 7 | 4 1 | 45 | | 0.005274 | | 3 5 | 1 1 | 32 | | 0.013035 | | 5 3 | 1 1 | 18 | | 0.008776 | +-----------------------------------------------------------------------------+ | 5 5 1 7 | 8 10 1 1 | 8 50 | 3389 | -0.589152 | | 3 5 6 6 | 7 8 1 1 | 30 45 | 11054 | -0.767825 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9681 Printed all single excitations greater than 0.004592 Printed all double excitations greater than 0.199947 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= 0.548336 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.453665 12.344856 2 0.547981 14.911311 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= 0.547981 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.453665 12.344842 2 0.547980 14.911297 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 -195.432455978093486 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.3448 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9919 % Double Excitation Contribution : 3.0081 % ||T1||/||T2|| : 5.6784 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 | | 0.946027 | | 1 7 | 2 1 | 43 | | -0.267983 | +-----------------------------------------------------------------------------+ | 3 5 5 5 | 4 13 1 1 | 35 53 | 8567 | -0.060163 | | 1 5 7 5 | 7 12 1 1 | 48 52 | 8526 | 0.035096 | | 1 5 7 5 | 1 13 1 1 | 42 53 | 8574 | -0.082694 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9892 Printed all single excitations greater than 0.196969 Printed all double excitations greater than 0.034687 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.9113 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.9060 % Double Excitation Contribution : 4.0940 % ||T1||/||T2|| : 4.8400 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 | | 0.264077 | | 1 7 | 2 1 | 43 | | 0.941217 | +-----------------------------------------------------------------------------+ | 5 5 1 7 | 8 10 1 1 | 8 50 | 3389 | 0.061165 | | 1 5 5 7 | 2 4 1 1 | 44 44 | 3011 | 0.053330 | | 1 5 7 5 | 8 14 1 1 | 49 54 | 8635 | -0.075251 | | 7 6 1 6 | 2 1 1 1 | 2 55 | 8642 | -0.099313 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9888 Printed all single excitations greater than 0.195863 Printed all double excitations greater than 0.040467 Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.453665 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.453565 12.342141 Converged root to diff. 0.000099 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 7 1 -195.526870721033220 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.3421 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.0048 % Double Excitation Contribution : 2.9952 % ||T1||/||T2|| : 5.6909 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 | | 0.946078 | | 1 7 | 2 1 | 43 | | -0.268039 | +-----------------------------------------------------------------------------+ | 3 5 5 5 | 4 13 1 1 | 35 53 | 8567 | -0.059913 | | 1 5 7 5 | 7 12 1 1 | 48 52 | 8526 | 0.035020 | | 1 5 7 5 | 1 13 1 1 | 42 53 | 8574 | -0.082426 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9892 Printed all single excitations greater than 0.196982 Printed all double excitations greater than 0.034614 ******************************************************************************* -------------------------- 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= 1.093412 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4305466972 11.7157715990 2 0.5408906233 14.7183825657 3 0.8608150531 23.4239691448 Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -195.549889369639715 @@ 7 2 -195.439545443600451 @@ 7 3 -195.119621013737572 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.7158 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0986 % Double Excitation Contribution (+/-): 0.2318 % / 0.6695 % ||T1||/||T2|| : 10.4854 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 | | 0.974112 | +-----------------------------------------------------------------------------+ | 2 7 5 6 | 2 4 1 1 | 33 27 | (+) 5163 | 0.024682 | | 3 5 5 5 | 4 13 1 1 | 35 53 | (-) 8567 | 0.032537 | | 1 5 7 5 | 1 13 1 1 | 42 53 | (-) 8574 | 0.038806 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9757 Printed all single excitations greater than 0.199097 Printed all double excitations greater than 0.018988 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.7184 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7373 % Double Excitation Contribution (+/-): 0.3208 % / 0.9418 % ||T1||/||T2|| : 8.8430 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 | | 0.973638 | +-----------------------------------------------------------------------------+ | 5 5 1 7 | 8 10 1 1 | 8 50 | (-) 3389 | 0.023924 | | 1 5 5 7 | 2 4 1 1 | 44 44 | (+) 3011 | 0.026439 | | 1 5 5 7 | 2 4 1 1 | 44 44 | (-) 3011 | 0.031229 | | 5 7 2 6 | 2 5 1 1 | 16 28 | (+) 5200 | 0.031085 | | 1 5 7 5 | 8 14 1 1 | 49 54 | (-) 8635 | 0.040376 | | 7 6 1 6 | 2 1 1 1 | 2 55 | (-) 8642 | 0.045484 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9772 Printed all single excitations greater than 0.198733 Printed all double excitations greater than 0.022474 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 23.4240 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.4630 % Double Excitation Contribution (+/-): 7.5004 % / 92.0367 % ||T1||/||T2|| : 0.0682 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 | | 0.039841 | | 1 7 | 2 1 | 43 | | 0.051825 | +-----------------------------------------------------------------------------+ | 5 5 1 7 | 8 10 1 1 | 8 50 | (-) 3389 | 0.332167 | | 1 5 5 7 | 2 4 1 1 | 44 44 | (+) 3011 | -0.268946 | | 1 5 5 7 | 2 4 1 1 | 44 44 | (-) 3011 | -0.373947 | | 3 5 6 6 | 7 8 1 1 | 30 45 | (-) 11054 | 0.790535 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9756 Printed all single excitations greater than 0.013608 Printed all double excitations greater than 0.199536 Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 41 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 42 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.860815 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.430159 11.705211 2 0.540531 14.708586 3 0.876677 23.855593 Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 41 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 42 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.876677 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.430198 11.706287 2 0.540551 14.709151 3 0.875682 23.828511 Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 41 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 42 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.875682 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.430196 11.706218 2 0.540548 14.709060 3 0.875744 23.830219 Converged root to diff. -0.000063 for root 3 in 4 iterations Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 7 3 -195.104691595664860 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.7062 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1116 % Double Excitation Contribution (+/-): 0.2286 % / 0.6598 % ||T1||/||T2|| : 10.5623 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 | | 0.974100 | +-----------------------------------------------------------------------------+ | 2 7 5 6 | 2 4 1 1 | 33 27 | (+) 5163 | 0.024284 | | 3 5 5 5 | 4 13 1 1 | 35 53 | (-) 8567 | 0.032132 | | 1 5 7 5 | 1 13 1 1 | 42 53 | (-) 8574 | 0.038370 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9757 Printed all single excitations greater than 0.199110 Printed all double excitations greater than 0.018851 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.7091 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7759 % Double Excitation Contribution (+/-): 0.3089 % / 0.9151 % ||T1||/||T2|| : 8.9830 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 | | 0.973717 | +-----------------------------------------------------------------------------+ | 5 5 1 7 | 8 10 1 1 | 8 50 | (-) 3389 | 0.022917 | | 1 5 5 7 | 2 4 1 1 | 44 44 | (+) 3011 | 0.024935 | | 1 5 5 7 | 2 4 1 1 | 44 44 | (-) 3011 | 0.029718 | | 5 7 2 6 | 2 5 1 1 | 16 28 | (+) 5200 | 0.030612 | | 1 5 7 5 | 8 14 1 1 | 49 54 | (-) 8635 | 0.039869 | | 7 6 1 6 | 2 1 1 1 | 2 55 | (-) 8642 | 0.044957 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9771 Printed all single excitations greater than 0.198772 Printed all double excitations greater than 0.022128 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 23.8302 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.3907 % Double Excitation Contribution (+/-): 8.4607 % / 91.1487 % ||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 7 | 1 1 | 42 | | 0.036522 | | 1 7 | 2 1 | 43 | | 0.046674 | | 3 5 | 1 1 | 32 | | 0.013244 | +-----------------------------------------------------------------------------+ | 5 5 1 7 | 8 10 1 1 | 8 50 | (-) 3389 | 0.347693 | | 1 5 5 7 | 2 4 1 1 | 44 44 | (+) 3011 | -0.285605 | | 1 5 5 7 | 2 4 1 1 | 44 44 | (-) 3011 | -0.353523 | | 3 5 6 6 | 7 8 1 1 | 30 45 | (-) 11054 | 0.786960 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9749 Printed all single excitations greater than 0.012501 Printed all double excitations greater than 0.199609 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= 0.540548 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.429737 11.693737 2 0.540120 14.697413 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= 0.540120 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.429736 11.693713 2 0.540119 14.697381 Converged root to diff. 0.000001 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 7 2 -195.440317226489043 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.6937 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1265 % Double Excitation Contribution (+/-): 0.2249 % / 0.6486 % ||T1||/||T2|| : 10.6528 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 | | 0.974078 | +-----------------------------------------------------------------------------+ | 2 7 5 6 | 2 4 1 1 | 33 27 | (+) 5163 | 0.023834 | | 3 5 5 5 | 4 13 1 1 | 35 53 | (-) 8567 | 0.031654 | | 1 5 7 5 | 1 13 1 1 | 42 53 | (-) 8574 | 0.037863 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9756 Printed all single excitations greater than 0.199125 Printed all double excitations greater than 0.018692 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.6974 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8205 % Double Excitation Contribution (+/-): 0.2957 % / 0.8838 % ||T1||/||T2|| : 9.1533 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 | | 0.973804 | +-----------------------------------------------------------------------------+ | 5 5 1 7 | 8 10 1 1 | 8 50 | (-) 3389 | 0.021722 | | 1 5 5 7 | 2 4 1 1 | 44 44 | (+) 3011 | 0.023300 | | 1 5 5 7 | 2 4 1 1 | 44 44 | (-) 3011 | 0.027988 | | 5 7 2 6 | 2 5 1 1 | 16 28 | (+) 5200 | 0.030008 | | 1 5 7 5 | 8 14 1 1 | 49 54 | (-) 8635 | 0.039231 | | 7 6 1 6 | 2 1 1 1 | 2 55 | (-) 8642 | 0.044300 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9770 Printed all single excitations greater than 0.198817 Printed all double excitations greater than 0.021721 Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.429736 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.429613 11.690364 Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.429613 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.429613 11.690357 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 -195.550823330182652 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.6904 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1309 % Double Excitation Contribution (+/-): 0.2238 % / 0.6453 % ||T1||/||T2|| : 10.6801 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 | | 0.974095 | +-----------------------------------------------------------------------------+ | 2 7 5 6 | 2 4 1 1 | 33 27 | (+) 5163 | 0.023702 | | 3 5 5 5 | 4 13 1 1 | 35 53 | (-) 8567 | 0.031513 | | 1 5 7 5 | 1 13 1 1 | 42 53 | (-) 8574 | 0.037713 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9756 Printed all single excitations greater than 0.199129 Printed all double excitations greater than 0.018645 ******************************************************************************* -------------------------- 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= 1.166463 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4201969789 11.4341414378 2 0.4255568918 11.5799920859 3 0.9246963429 25.1622674629 Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -195.560239087943415 @@ 8 2 -195.554879175084977 @@ 8 3 -195.055739724029337 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.4341 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.7771 % Double Excitation Contribution : 3.2229 % ||T1||/||T2|| : 5.4798 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 | | 0.695023 | | 3 6 | 1 1 | 24 | | 0.695023 | +-----------------------------------------------------------------------------+ | 3 5 6 5 | 5 4 1 1 | 28 44 | 10004 | -0.065091 | | 2 5 7 5 | 5 4 1 1 | 35 44 | 10011 | -0.055744 | | 4 6 5 6 | 3 3 1 1 | 23 57 | 10480 | -0.055744 | | 3 6 6 6 | 7 3 1 1 | 30 57 | 10487 | -0.065091 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9904 Printed all single excitations greater than 0.196751 Printed all double excitations greater than 0.035905 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.5800 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9479 % Double Excitation Contribution : 3.0521 % ||T1||/||T2|| : 5.6360 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 | | 0.695563 | | 3 6 | 1 1 | 24 | | -0.695564 | +-----------------------------------------------------------------------------+ | 3 5 6 5 | 5 4 1 1 | 28 44 | 10004 | 0.065406 | | 2 5 7 5 | 5 4 1 1 | 35 44 | 10011 | 0.052106 | | 4 6 5 6 | 3 3 1 1 | 23 57 | 10480 | -0.052106 | | 3 6 6 6 | 7 3 1 1 | 30 57 | 10487 | -0.065406 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9908 Printed all single excitations greater than 0.196924 Printed all double excitations greater than 0.034940 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 25.1623 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0074 % Double Excitation Contribution : 99.9926 % ||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 | 1 1 | 31 | | -0.004224 | | 2 7 | 2 1 | 32 | | 0.003181 | | 2 7 | 3 1 | 33 | | -0.002705 | | 3 6 | 1 1 | 24 | | -0.004223 | | 3 6 | 2 1 | 25 | | 0.003181 | | 3 6 | 3 1 | 26 | | -0.002705 | +-----------------------------------------------------------------------------+ | 1 8 6 6 | 3 2 1 1 | 41 39 | 4646 | 0.626517 | | 1 8 6 6 | 3 3 1 1 | 41 40 | 4700 | -0.299290 | | 3 5 5 6 | 7 5 1 1 | 38 42 | 7721 | 0.626576 | | 3 5 5 6 | 7 6 1 1 | 38 43 | 7775 | -0.299286 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9820 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= 0.924696 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.419740 11.421703 2 0.425083 11.567104 3 0.941377 25.616173 Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 44 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 45 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.941377 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.419767 11.422433 2 0.425111 11.567856 3 0.940318 25.587367 Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 44 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 45 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.940318 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.419765 11.422377 2 0.425109 11.567798 3 0.940386 25.589206 Converged root to diff. -0.000068 for root 3 in 4 iterations Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 8 3 -195.040050027165847 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.4224 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8238 % Double Excitation Contribution : 3.1762 % ||T1||/||T2|| : 5.5212 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 | | 0.695191 | | 3 6 | 1 1 | 24 | | 0.695191 | +-----------------------------------------------------------------------------+ | 3 5 6 5 | 5 4 1 1 | 28 44 | 10004 | -0.064368 | | 2 5 7 5 | 5 4 1 1 | 35 44 | 10011 | -0.055031 | | 4 6 5 6 | 3 3 1 1 | 23 57 | 10480 | -0.055031 | | 3 6 6 6 | 7 3 1 1 | 30 57 | 10487 | -0.064368 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9904 Printed all single excitations greater than 0.196798 Printed all double excitations greater than 0.035644 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.5678 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9922 % Double Excitation Contribution : 3.0078 % ||T1||/||T2|| : 5.6786 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 | | 0.695723 | | 3 6 | 1 1 | 24 | | -0.695723 | +-----------------------------------------------------------------------------+ | 3 5 6 5 | 5 4 1 1 | 28 44 | 10004 | 0.064663 | | 2 5 7 5 | 5 4 1 1 | 35 44 | 10011 | 0.051399 | | 4 6 5 6 | 3 3 1 1 | 23 57 | 10480 | -0.051399 | | 3 6 6 6 | 7 3 1 1 | 30 57 | 10487 | -0.064663 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9908 Printed all single excitations greater than 0.196969 Printed all double excitations greater than 0.034686 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 25.5892 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0067 % Double Excitation Contribution : 99.9933 % ||T1||/||T2|| : 0.0082 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 | | -0.003733 | | 2 7 | 2 1 | 32 | | 0.003228 | | 2 7 | 3 1 | 33 | | -0.002690 | | 3 6 | 1 1 | 24 | | -0.003733 | | 3 6 | 2 1 | 25 | | 0.003228 | | 3 6 | 3 1 | 26 | | -0.002690 | +-----------------------------------------------------------------------------+ | 1 8 6 6 | 3 2 1 1 | 41 39 | 4646 | 0.625871 | | 1 8 6 6 | 3 3 1 1 | 41 40 | 4700 | -0.299410 | | 3 5 5 6 | 7 5 1 1 | 38 42 | 7721 | 0.625943 | | 3 5 5 6 | 7 6 1 1 | 38 43 | 7775 | -0.299414 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9813 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 CC3 excitation energies with Omega= 0.425109 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.419052 11.402983 2 0.424370 11.547690 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= 0.424370 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.419051 11.402956 2 0.424369 11.547662 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 -195.556067301506175 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.4030 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9068 % Double Excitation Contribution : 3.0932 % ||T1||/||T2|| : 5.5972 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 | | 0.695489 | | 3 6 | 1 1 | 24 | | 0.695489 | +-----------------------------------------------------------------------------+ | 3 5 6 5 | 5 4 1 1 | 28 44 | 10004 | -0.063095 | | 2 5 7 5 | 5 4 1 1 | 35 44 | 10011 | -0.053782 | | 4 6 5 6 | 3 3 1 1 | 23 57 | 10480 | -0.053782 | | 3 6 6 6 | 7 3 1 1 | 30 57 | 10487 | -0.063095 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9905 Printed all single excitations greater than 0.196883 Printed all double excitations greater than 0.035175 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.5477 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.0709 % Double Excitation Contribution : 2.9291 % ||T1||/||T2|| : 5.7567 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 | | 0.696006 | | 3 6 | 1 1 | 24 | | -0.696006 | +-----------------------------------------------------------------------------+ | 3 5 6 5 | 5 4 1 1 | 28 44 | 10004 | 0.063361 | | 2 5 7 5 | 5 4 1 1 | 35 44 | 10011 | 0.050176 | | 4 6 5 6 | 3 3 1 1 | 23 57 | 10480 | -0.050176 | | 3 6 6 6 | 7 3 1 1 | 30 57 | 10487 | -0.063361 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9909 Printed all single excitations greater than 0.197049 Printed all double excitations greater than 0.034229 Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.419051 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.419044 11.402762 Converged root to diff. 0.000007 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 8 1 -195.561392247174183 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.4028 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9068 % Double Excitation Contribution : 3.0932 % ||T1||/||T2|| : 5.5972 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 | | 0.695489 | | 3 6 | 1 1 | 24 | | 0.695489 | +-----------------------------------------------------------------------------+ | 3 5 6 5 | 5 4 1 1 | 28 44 | 10004 | -0.063095 | | 2 5 7 5 | 5 4 1 1 | 35 44 | 10011 | -0.053782 | | 4 6 5 6 | 3 3 1 1 | 23 57 | 10480 | -0.053782 | | 3 6 6 6 | 7 3 1 1 | 30 57 | 10487 | -0.063095 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9905 Printed all single excitations greater than 0.196883 Printed all double excitations greater than 0.035175 ******************************************************************************* -------------------------- 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= 1.121387 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4059480934 11.0464095392 2 0.4281008997 11.6492180612 3 0.8752852907 23.8177243395 Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -195.574487973468109 @@ 8 2 -195.552335167223248 @@ 8 3 -195.105150776146189 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.0464 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1251 % Double Excitation Contribution (+/-): 0.1907 % / 0.6842 % ||T1||/||T2|| : 10.6440 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 | | 0.703046 | | 3 6 | 1 1 | 24 | | 0.703046 | +-----------------------------------------------------------------------------+ | 3 5 6 5 | 5 4 1 1 | 28 44 | (-) 10004 | 0.029859 | | 2 5 7 5 | 5 4 1 1 | 35 44 | (-) 10011 | 0.026855 | | 4 6 5 6 | 3 3 1 1 | 23 57 | (-) 10480 | 0.026855 | | 3 6 6 6 | 7 3 1 1 | 30 57 | (-) 10487 | 0.029859 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9959 Printed all single excitations greater than 0.199123 Printed all double excitations greater than 0.018708 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.6492 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0481 % Double Excitation Contribution (+/-): 0.2057 % / 0.7462 % ||T1||/||T2|| : 10.2008 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 | | -0.703078 | | 3 6 | 1 1 | 24 | | 0.703078 | +-----------------------------------------------------------------------------+ | 3 5 6 5 | 5 4 1 1 | 28 44 | (-) 10004 | 0.029845 | | 2 5 7 5 | 5 4 1 1 | 35 44 | (-) 10011 | 0.028583 | | 4 6 5 6 | 3 3 1 1 | 23 57 | (-) 10480 | -0.028583 | | 3 6 6 6 | 7 3 1 1 | 30 57 | (-) 10487 | -0.029845 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9960 Printed all single excitations greater than 0.199046 Printed all double excitations greater than 0.019513 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 23.8177 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0496 % Double Excitation Contribution (+/-): 29.5445 % / 70.4059 % ||T1||/||T2|| : 0.0223 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 | | -0.013661 | | 2 7 | 2 1 | 32 | | 0.005025 | | 2 7 | 3 1 | 33 | | -0.005455 | | 3 6 | 1 1 | 24 | | 0.013661 | | 3 6 | 2 1 | 25 | | -0.005025 | | 3 6 | 3 1 | 26 | | 0.005455 | +-----------------------------------------------------------------------------+ | 1 8 6 6 | 3 2 1 1 | 41 39 | (+) 4646 | -0.537118 | | 1 8 6 6 | 3 2 1 1 | 41 39 | (-) 4646 | 0.528342 | | 1 8 6 6 | 3 3 1 1 | 41 40 | (-) 4700 | -0.246590 | | 3 5 5 6 | 7 5 1 1 | 38 42 | (-) 7721 | -0.528342 | | 3 5 5 6 | 7 6 1 1 | 38 43 | (-) 7775 | 0.246590 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9843 Printed all single excitations greater than 0.004454 Printed all double excitations greater than 0.199950 Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 47 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 48 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.875285 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.405438 11.032536 2 0.427627 11.636315 3 0.892819 24.294834 Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 47 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 48 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.892819 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.405489 11.033913 2 0.427677 11.637680 3 0.891673 24.263645 Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 47 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 48 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.891673 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.405486 11.033822 2 0.427674 11.637590 3 0.891748 24.265695 Converged root to diff. -0.000075 for root 3 in 4 iterations Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 8 3 -195.088688162129017 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.0338 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1389 % Double Excitation Contribution (+/-): 0.1877 % / 0.6733 % ||T1||/||T2|| : 10.7301 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 | | 0.703095 | | 3 6 | 1 1 | 24 | | 0.703095 | +-----------------------------------------------------------------------------+ | 3 5 6 5 | 5 4 1 1 | 28 44 | (-) 10004 | 0.029495 | | 2 5 7 5 | 5 4 1 1 | 35 44 | (-) 10011 | 0.026483 | | 4 6 5 6 | 3 3 1 1 | 23 57 | (-) 10480 | 0.026483 | | 3 6 6 6 | 7 3 1 1 | 30 57 | (-) 10487 | 0.029495 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9959 Printed all single excitations greater than 0.199137 Printed all double excitations greater than 0.018559 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.6376 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0637 % Double Excitation Contribution (+/-): 0.2024 % / 0.7339 % ||T1||/||T2|| : 10.2860 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 | | -0.703134 | | 3 6 | 1 1 | 24 | | 0.703134 | +-----------------------------------------------------------------------------+ | 3 5 6 5 | 5 4 1 1 | 28 44 | (-) 10004 | 0.029466 | | 2 5 7 5 | 5 4 1 1 | 35 44 | (-) 10011 | 0.028197 | | 4 6 5 6 | 3 3 1 1 | 23 57 | (-) 10480 | -0.028197 | | 3 6 6 6 | 7 3 1 1 | 30 57 | (-) 10487 | -0.029466 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9961 Printed all single excitations greater than 0.199061 Printed all double excitations greater than 0.019353 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 24.2657 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0432 % Double Excitation Contribution (+/-): 26.1618 % / 73.7950 % ||T1||/||T2|| : 0.0208 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 | | -0.012308 | | 2 7 | 2 1 | 32 | | 0.005261 | | 2 7 | 3 1 | 33 | | -0.005472 | | 3 6 | 1 1 | 24 | | 0.012308 | | 3 6 | 2 1 | 25 | | -0.005261 | | 3 6 | 3 1 | 26 | | 0.005472 | +-----------------------------------------------------------------------------+ | 1 8 6 6 | 3 2 1 1 | 41 39 | (+) 4646 | -0.505189 | | 1 8 6 6 | 3 2 1 1 | 41 39 | (-) 4646 | 0.540280 | | 1 8 6 6 | 3 3 1 1 | 41 40 | (-) 4700 | -0.252734 | | 3 5 5 6 | 7 5 1 1 | 38 42 | (-) 7721 | -0.540280 | | 3 5 5 6 | 7 6 1 1 | 38 43 | (-) 7775 | 0.252734 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9835 Printed all single excitations greater than 0.004155 Printed all double excitations greater than 0.199957 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= 0.427674 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.404741 11.013569 2 0.426982 11.618780 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= 0.426982 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.404740 11.013528 2 0.426981 11.618740 Converged root to diff. 0.000001 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 8 2 -195.553455228700471 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.0135 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1589 % Double Excitation Contribution (+/-): 0.1836 % / 0.6575 % ||T1||/||T2|| : 10.8578 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 | | 0.703166 | | 3 6 | 1 1 | 24 | | 0.703166 | +-----------------------------------------------------------------------------+ | 3 5 6 5 | 5 4 1 1 | 28 44 | (-) 10004 | 0.028962 | | 2 5 7 5 | 5 4 1 1 | 35 44 | (-) 10011 | 0.025945 | | 4 6 5 6 | 3 3 1 1 | 23 57 | (-) 10480 | 0.025945 | | 3 6 6 6 | 7 3 1 1 | 30 57 | (-) 10487 | 0.028962 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9959 Printed all single excitations greater than 0.199157 Printed all double excitations greater than 0.018342 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.6187 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0861 % Double Excitation Contribution (+/-): 0.1979 % / 0.7161 % ||T1||/||T2|| : 10.4125 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 31 | | -0.703214 | | 3 6 | 1 1 | 24 | | 0.703214 | +-----------------------------------------------------------------------------+ | 3 5 6 5 | 5 4 1 1 | 28 44 | (-) 10004 | 0.028919 | | 2 5 7 5 | 5 4 1 1 | 35 44 | (-) 10011 | 0.027632 | | 4 6 5 6 | 3 3 1 1 | 23 57 | (-) 10480 | -0.027632 | | 3 6 6 6 | 7 3 1 1 | 30 57 | (-) 10487 | -0.028919 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9961 Printed all single excitations greater than 0.199084 Printed all double excitations greater than 0.019120 Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.404740 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.404692 11.012243 Converged root to diff. 0.000047 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 8 1 -195.575743578785392 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.0122 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1589 % Double Excitation Contribution (+/-): 0.1836 % / 0.6575 % ||T1||/||T2|| : 10.8578 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 | | 0.703166 | | 3 6 | 1 1 | 24 | | 0.703166 | +-----------------------------------------------------------------------------+ | 3 5 6 5 | 5 4 1 1 | 28 44 | (-) 10004 | 0.028962 | | 2 5 7 5 | 5 4 1 1 | 35 44 | (-) 10011 | 0.025945 | | 4 6 5 6 | 3 3 1 1 | 23 57 | (-) 10480 | 0.025945 | | 3 6 6 6 | 7 3 1 1 | 30 57 | (-) 10487 | 0.028962 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9959 Printed all single excitations greater than 0.199157 Printed all double excitations greater than 0.018342 ******************************************************************************* ******************************************************************************* * * * * * SUMMARY OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* Total SCF energy: -195.4947421374 Total MP2 energy: -195.9690012790 Total CC2 energy: -195.9705740555 +=============================================================================+ | sym. | Exci. | CC2 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1Ag | 1 | 0.8131463 | 22.12684 | 178464.983 | 98.46 | | ^1Ag | 2 | 0.9587281 | 26.08832 | 210416.505 | 97.64 | | ^1Ag | 3 | 1.3382437 | 36.41546 | 293710.532 | 95.00 | +-----------------------------------------------------------------------------+ | ^3Ag | 1 | 0.7470242 | 20.32756 | 163952.858 | 99.54 | | ^3Ag | 2 | 0.7813548 | 21.26175 | 171487.557 | 99.44 | | ^3Ag | 3 | 1.2616280 | 34.33064 | 276895.339 | 98.93 | +-----------------------------------------------------------------------------+ | ^1B3u | 1 | 0.4010229 | 10.91239 | 88014.352 | 96.93 | | ^1B3u | 2 | 1.2696790 | 34.54972 | 278662.333 | 96.87 | | ^1B3u | 3 | 1.3378102 | 36.40367 | 293615.398 | 96.43 | +-----------------------------------------------------------------------------+ | ^3B3u | 1 | 0.3829348 | 10.42019 | 84044.466 | 99.00 | | ^3B3u | 2 | 1.2281900 | 33.42075 | 269556.540 | 99.11 | | ^3B3u | 3 | 1.3246876 | 36.04658 | 290735.326 | 98.85 | +-----------------------------------------------------------------------------+ | ^1B2u | 1 | 0.4010231 | 10.91239 | 88014.406 | 96.93 | | ^1B2u | 2 | 1.2696792 | 34.54973 | 278662.374 | 96.87 | | ^1B2u | 3 | 1.3378103 | 36.40367 | 293615.423 | 96.43 | +-----------------------------------------------------------------------------+ | ^3B2u | 1 | 0.3829347 | 10.42018 | 84044.451 | 99.00 | | ^3B2u | 2 | 1.2281900 | 33.42075 | 269556.552 | 99.11 | | ^3B2u | 3 | 1.3246883 | 36.04660 | 290735.481 | 98.85 | +-----------------------------------------------------------------------------+ | ^1B1g | 1 | 0.8064213 | 21.94384 | 176989.024 | 98.19 | | ^1B1g | 2 | 0.8131458 | 22.12682 | 178464.876 | 97.97 | | ^1B1g | 3 | 1.5532596 | 42.26634 | 340901.072 | 0.02 | +-----------------------------------------------------------------------------+ | ^3B1g | 1 | 0.7813539 | 21.26172 | 171487.352 | 99.44 | | ^3B1g | 2 | 0.8066938 | 21.95125 | 177048.816 | 99.37 | | ^3B1g | 3 | 1.5532578 | 42.26630 | 340900.683 | 0.06 | +-----------------------------------------------------------------------------+ | ^1B1u | 1 | 0.4172542 | 11.35406 | 91576.708 | 97.75 | | ^1B1u | 2 | 0.4503341 | 12.25421 | 98836.914 | 97.49 | | ^1B1u | 3 | 1.2980599 | 35.32201 | 284891.209 | 95.70 | +-----------------------------------------------------------------------------+ | ^3B1u | 1 | 0.3748873 | 10.20120 | 82278.247 | 99.37 | | ^3B1u | 2 | 0.4017837 | 10.93309 | 88181.332 | 99.30 | | ^3B1u | 3 | 1.2473485 | 33.94208 | 273761.358 | 98.85 | +-----------------------------------------------------------------------------+ | ^1B2g | 1 | 0.4515559 | 12.28746 | 99105.063 | 97.77 | | ^1B2g | 2 | 0.5453823 | 14.84061 | 119697.588 | 97.20 | | ^1B2g | 3 | 1.3498327 | 36.73082 | 296254.030 | 95.86 | +-----------------------------------------------------------------------------+ | ^3B2g | 1 | 0.4272123 | 11.62504 | 93762.268 | 99.29 | | ^3B2g | 2 | 0.5365163 | 14.59935 | 117751.707 | 99.11 | | ^3B2g | 3 | 1.3285732 | 36.15232 | 291588.108 | 99.26 | +-----------------------------------------------------------------------------+ | ^1B3g | 1 | 0.4515559 | 12.28746 | 99105.055 | 97.77 | | ^1B3g | 2 | 0.5453822 | 14.84060 | 119697.557 | 97.20 | | ^1B3g | 3 | 1.3498325 | 36.73081 | 296253.998 | 95.86 | +-----------------------------------------------------------------------------+ | ^3B3g | 1 | 0.4272123 | 11.62504 | 93762.269 | 99.29 | | ^3B3g | 2 | 0.5365153 | 14.59932 | 117751.503 | 99.11 | | ^3B3g | 3 | 1.3285758 | 36.15239 | 291588.671 | 99.26 | +-----------------------------------------------------------------------------+ | ^1Au | 1 | 0.4172542 | 11.35406 | 91576.712 | 97.75 | | ^1Au | 2 | 0.4223028 | 11.49144 | 92684.742 | 97.83 | | ^1Au | 3 | 1.6775966 | 45.64973 | 368189.896 | 0.04 | +-----------------------------------------------------------------------------+ | ^3Au | 1 | 0.4017837 | 10.93309 | 88181.333 | 99.30 | | ^3Au | 2 | 0.4243158 | 11.54622 | 93126.546 | 99.25 | | ^3Au | 3 | 1.6777689 | 45.65441 | 368227.710 | 0.00 | +=============================================================================+ Total energies in Hartree: 1 ^1Ag -195.1574277562 2 ^1Ag -195.0118459070 3 ^1Ag -194.6323303911 1 ^3Ag -195.2235498626 2 ^3Ag -195.1892192461 3 ^3Ag -194.7089460473 1 ^1B3u -195.5695511556 2 ^1B3u -194.7008950302 3 ^1B3u -194.6327638525 1 ^3B3u -195.5876392877 2 ^3B3u -194.7423840780 3 ^3B3u -194.6458864295 1 ^1B2u -195.5695509122 2 ^1B2u -194.7008948475 3 ^1B2u -194.6327637395 1 ^3B2u -195.5876393567 2 ^3B2u -194.7423840215 3 ^3B2u -194.6458857238 1 ^1B1g -195.1641527197 2 ^1B1g -195.1574282425 3 ^1B1g -194.4173144681 1 ^3B1g -195.1892201827 2 ^3B1g -195.1638802842 3 ^3B1g -194.4173162400 1 ^1B1u -195.5533198669 2 ^1B1u -195.5202399362 3 ^1B1u -194.6725141854 1 ^3B1u -195.5956867737 2 ^3B1u -195.5687903391 3 ^3B1u -194.7232255160 1 ^1B2g -195.5190181598 2 ^1B2g -195.4251917115 3 ^1B2g -194.6207413626 1 ^3B2g -195.5433617268 2 ^3B2g -195.4340577964 3 ^3B2g -194.6420008674 1 ^1B3g -195.5190181973 2 ^1B3g -195.4251918497 3 ^1B3g -194.6207415063 1 ^3B3g -195.5433617213 2 ^3B3g -195.4340587245 3 ^3B3g -194.6419983003 1 ^1Au -195.5533198511 2 ^1Au -195.5482712954 3 ^1Au -194.2929774355 1 ^3Au -195.5687903379 2 ^3Au -195.5462582879 3 ^3Au -194.2928051426 Total SCF energy: -195.4947421374 Total RSTAR energy: -195.9705740555 Total CCSD energy: -195.9713115294 +=============================================================================+ | sym. | Exci. | CCSD Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1Ag | 1 | 0.8093269 | 22.02291 | 177626.732 | 97.93 | | ^1Ag | 2 | 0.9642053 | 26.23736 | 211618.593 | 97.02 | | ^1Ag | 3 | 1.0666736 | 29.02566 | 234107.783 | 1.42 | +-----------------------------------------------------------------------------+ | ^3Ag | 1 | 0.7441513 | 20.24939 | 163322.337 | 99.51 | | ^3Ag | 2 | 0.7786994 | 21.18949 | 170904.762 | 99.36 | | ^3Ag | 3 | 1.1130386 | 30.28732 | 244283.744 | 0.47 | +-----------------------------------------------------------------------------+ | ^1B3u | 1 | 0.4071189 | 11.07827 | 89352.272 | 96.93 | | ^1B3u | 2 | 1.1124655 | 30.27173 | 244157.958 | 0.03 | | ^1B3u | 3 | 1.2109010 | 32.95029 | 265762.053 | 12.19 | +-----------------------------------------------------------------------------+ | ^3B3u | 1 | 0.3884948 | 10.57148 | 85264.763 | 99.09 | | ^3B3u | 2 | 1.0614947 | 28.88474 | 232971.164 | 0.08 | | ^3B3u | 3 | 1.1080504 | 30.15159 | 243188.952 | 1.63 | +-----------------------------------------------------------------------------+ | ^1B2u | 1 | 0.4071189 | 11.07827 | 89352.272 | 96.93 | | ^1B2u | 2 | 1.1124655 | 30.27173 | 244157.958 | 0.03 | | ^1B2u | 3 | 1.2109010 | 32.95029 | 265762.053 | 12.19 | +-----------------------------------------------------------------------------+ | ^3B2u | 1 | 0.3884948 | 10.57148 | 85264.763 | 99.09 | | ^3B2u | 2 | 1.0614947 | 28.88474 | 232971.164 | 0.08 | | ^3B2u | 3 | 1.1080504 | 30.15159 | 243188.952 | 1.63 | +-----------------------------------------------------------------------------+ | ^1B1g | 1 | 0.8034599 | 21.86326 | 176339.067 | 97.58 | | ^1B1g | 2 | 0.8093270 | 22.02291 | 177626.737 | 97.10 | | ^1B1g | 3 | 1.0834198 | 29.48135 | 237783.152 | 0.21 | +-----------------------------------------------------------------------------+ | ^3B1g | 1 | 0.7786994 | 21.18949 | 170904.762 | 99.36 | | ^3B1g | 2 | 0.8030641 | 21.85249 | 176252.192 | 99.21 | | ^3B1g | 3 | 1.0453451 | 28.44529 | 229426.739 | 0.47 | +-----------------------------------------------------------------------------+ | ^1B1u | 1 | 0.4174601 | 11.35967 | 91621.903 | 97.43 | | ^1B1u | 2 | 0.4511027 | 12.27513 | 99005.600 | 97.22 | | ^1B1u | 3 | 1.1906061 | 32.39804 | 261307.837 | 1.64 | +-----------------------------------------------------------------------------+ | ^3B1u | 1 | 0.3747758 | 10.19817 | 82253.785 | 99.37 | | ^3B1u | 2 | 0.4024139 | 10.95024 | 88319.639 | 99.30 | | ^3B1u | 3 | 1.1419829 | 31.07494 | 250636.282 | 0.00 | +-----------------------------------------------------------------------------+ | ^1B2g | 1 | 0.4524371 | 12.31144 | 99298.456 | 97.51 | | ^1B2g | 2 | 0.5472403 | 14.89116 | 120105.353 | 96.91 | | ^1B2g | 3 | 1.1156821 | 30.35925 | 244863.911 | 0.25 | +-----------------------------------------------------------------------------+ | ^3B2g | 1 | 0.4280117 | 11.64679 | 93937.704 | 99.28 | | ^3B2g | 2 | 0.5384830 | 14.65287 | 118183.367 | 99.12 | | ^3B2g | 3 | 1.0934121 | 29.75326 | 239976.214 | 0.31 | +-----------------------------------------------------------------------------+ | ^1B3g | 1 | 0.4524371 | 12.31144 | 99298.456 | 97.51 | | ^1B3g | 2 | 0.5472403 | 14.89116 | 120105.353 | 96.91 | | ^1B3g | 3 | 1.1156821 | 30.35925 | 244863.911 | 0.25 | +-----------------------------------------------------------------------------+ | ^3B3g | 1 | 0.4280117 | 11.64679 | 93937.704 | 99.28 | | ^3B3g | 2 | 0.5384830 | 14.65287 | 118183.367 | 99.12 | | ^3B3g | 3 | 1.0934121 | 29.75326 | 239976.214 | 0.31 | +-----------------------------------------------------------------------------+ | ^1Au | 1 | 0.4174600 | 11.35966 | 91621.876 | 97.43 | | ^1Au | 2 | 0.4225894 | 11.49924 | 92747.648 | 97.57 | | ^1Au | 3 | 1.1664633 | 31.74108 | 256009.105 | 0.01 | +-----------------------------------------------------------------------------+ | ^3Au | 1 | 0.4024138 | 10.95024 | 88319.610 | 99.30 | | ^3Au | 2 | 0.4250140 | 11.56522 | 93279.782 | 99.25 | | ^3Au | 3 | 1.1213873 | 30.51450 | 246116.070 | 0.02 | +=============================================================================+ Total energies in Hartree: 1 ^1Ag -195.1619845832 2 ^1Ag -195.0071062648 3 ^1Ag -194.9046379764 1 ^3Ag -195.2271602028 2 ^3Ag -195.1926121299 3 ^3Ag -194.8582728834 1 ^1B3u -195.5641926184 2 ^1B3u -194.8588460075 3 ^1B3u -194.7604105054 1 ^3B3u -195.5828166821 2 ^3B3u -194.9098167944 3 ^3B3u -194.8632611226 1 ^1B2u -195.5641926183 2 ^1B2u -194.8588460082 3 ^1B2u -194.7604105053 1 ^3B2u -195.5828166821 2 ^3B2u -194.9098167943 3 ^3B2u -194.8632611227 1 ^1B1g -195.1678516127 2 ^1B1g -195.1619845602 3 ^1B1g -194.8878917623 1 ^3B1g -195.1926121318 2 ^3B1g -195.1682474454 3 ^3B1g -194.9259663808 1 ^1B1u -195.5538514196 2 ^1B1u -195.5202088208 3 ^1B1u -194.7807054082 1 ^3B1u -195.5965357073 2 ^3B1u -195.5688976424 3 ^3B1u -194.8293285902 1 ^1B2g -195.5188744718 2 ^1B2g -195.4240712688 3 ^1B2g -194.8556294487 1 ^3B2g -195.5432998512 2 ^3B2g -195.4328284825 3 ^3B2g -194.8778994357 1 ^1B3g -195.5188744719 2 ^1B3g -195.4240712687 3 ^1B3g -194.8556294489 1 ^3B3g -195.5432998538 2 ^3B3g -195.4328284851 3 ^3B3g -194.8778994342 1 ^1Au -195.5538515405 2 ^1Au -195.5487221479 3 ^1Au -194.8048482097 1 ^3Au -195.5688977720 2 ^3Au -195.5462975662 3 ^3Au -194.8499241945 Total SCF energy: -195.4947421374 Total RSTAR energy: -195.9713115294 Total CC3 energy: -195.9804360669 +=============================================================================+ | sym. | Exci. | CC3 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1Ag | 1 | 0.8078058 | 21.98151 | 177292.884 | 96.52 | | ^1Ag | 2 | 0.8802844 | 23.95376 | 193200.092 | 0.85 | | ^1Ag | 3 | 0.8953188 | 24.36286 | 196499.766 | 3.42 | +-----------------------------------------------------------------------------+ | ^3Ag | 1 | 0.7459331 | 20.29787 | 163713.386 | 99.34 | | ^3Ag | 2 | 0.7790854 | 21.19999 | 170989.485 | 99.04 | | ^3Ag | 3 | 0.8999345 | 24.48846 | 197512.788 | 2.17 | +-----------------------------------------------------------------------------+ | ^1B3u | 1 | 0.4090363 | 11.13044 | 89773.092 | 96.07 | | ^1B3u | 2 | 0.9025346 | 24.55922 | 198083.450 | 0.02 | | ^1B3u | 3 | 1.0165364 | 27.66136 | 223103.959 | 0.83 | +-----------------------------------------------------------------------------+ | ^3B3u | 1 | 0.3911063 | 10.64254 | 85837.919 | 98.82 | | ^3B3u | 2 | 0.8693066 | 23.65504 | 190790.738 | 0.03 | | ^3B3u | 3 | 0.9094849 | 24.74834 | 199608.858 | 0.40 | +-----------------------------------------------------------------------------+ | ^1B2u | 1 | 0.4090363 | 11.13044 | 89773.092 | 96.07 | | ^1B2u | 2 | 0.9025346 | 24.55922 | 198083.450 | 0.02 | | ^1B2u | 3 | 1.0165364 | 27.66136 | 223103.960 | 0.83 | +-----------------------------------------------------------------------------+ | ^3B2u | 1 | 0.3911063 | 10.64254 | 85837.919 | 98.82 | | ^3B2u | 2 | 0.8693066 | 23.65504 | 190790.738 | 0.03 | | ^3B2u | 3 | 0.9094849 | 24.74834 | 199608.858 | 0.40 | +-----------------------------------------------------------------------------+ | ^1B1g | 1 | 0.8032451 | 21.85741 | 176291.924 | 96.30 | | ^1B1g | 2 | 0.8078051 | 21.98150 | 177292.728 | 94.60 | | ^1B1g | 3 | 0.8953190 | 24.36287 | 196499.810 | 1.86 | +-----------------------------------------------------------------------------+ | ^3B1g | 1 | 0.7790656 | 21.19945 | 170985.123 | 99.03 | | ^3B1g | 2 | 0.8016151 | 21.81306 | 175934.171 | 98.10 | | ^3B1g | 3 | 0.8525689 | 23.19958 | 187117.249 | 12.27 | +-----------------------------------------------------------------------------+ | ^1B1u | 1 | 0.4190475 | 11.40286 | 91970.292 | 96.91 | | ^1B1u | 2 | 0.4522687 | 12.30686 | 99261.507 | 96.59 | | ^1B1u | 3 | 0.9403865 | 25.58922 | 206390.982 | 0.01 | +-----------------------------------------------------------------------------+ | ^3B1u | 1 | 0.3775666 | 10.27411 | 82866.294 | 99.25 | | ^3B1u | 2 | 0.4047109 | 11.01274 | 88823.766 | 99.16 | | ^3B1u | 3 | 0.9219038 | 25.08628 | 202334.487 | 0.00 | +-----------------------------------------------------------------------------+ | ^1B2g | 1 | 0.4535653 | 12.34214 | 99546.086 | 97.00 | | ^1B2g | 2 | 0.5479801 | 14.91130 | 120267.727 | 95.91 | | ^1B2g | 3 | 0.8940557 | 24.32849 | 196222.537 | 0.05 | +-----------------------------------------------------------------------------+ | ^3B2g | 1 | 0.4296127 | 11.69036 | 94289.096 | 99.13 | | ^3B2g | 2 | 0.5401188 | 14.69738 | 118542.382 | 98.82 | | ^3B2g | 3 | 0.8757445 | 23.83022 | 192203.693 | 0.39 | +-----------------------------------------------------------------------------+ | ^1B3g | 1 | 0.4535653 | 12.34214 | 99546.086 | 97.00 | | ^1B3g | 2 | 0.5479801 | 14.91130 | 120267.727 | 95.91 | | ^1B3g | 3 | 0.8940557 | 24.32849 | 196222.537 | 0.05 | +-----------------------------------------------------------------------------+ | ^3B3g | 1 | 0.4296127 | 11.69036 | 94289.096 | 99.13 | | ^3B3g | 2 | 0.5401188 | 14.69738 | 118542.382 | 98.82 | | ^3B3g | 3 | 0.8757445 | 23.83022 | 192203.693 | 0.39 | +-----------------------------------------------------------------------------+ | ^1Au | 1 | 0.4190438 | 11.40276 | 91969.487 | 96.91 | | ^1Au | 2 | 0.4243688 | 11.54766 | 93138.177 | 97.07 | | ^1Au | 3 | 0.9403860 | 25.58921 | 206390.878 | 0.01 | +-----------------------------------------------------------------------------+ | ^3Au | 1 | 0.4046925 | 11.01224 | 88819.734 | 99.16 | | ^3Au | 2 | 0.4269808 | 11.61874 | 93711.461 | 99.09 | | ^3Au | 3 | 0.8917479 | 24.26569 | 195716.041 | 0.04 | +=============================================================================+ Total energies in Hartree: 1 ^1Ag -195.1726302403 2 ^1Ag -195.1001516705 3 ^1Ag -195.0851172454 1 ^3Ag -195.2345029873 2 ^3Ag -195.2013506400 3 ^3Ag -195.0805015775 1 ^1B3u -195.5713997592 2 ^1B3u -195.0779014522 3 ^1B3u -194.9638996224 1 ^3B3u -195.5893297282 2 ^3B3u -195.1111294937 3 ^3B3u -195.0709511808 1 ^1B2u -195.5713997592 2 ^1B2u -195.0779014522 3 ^1B2u -194.9638996203 1 ^3B2u -195.5893297282 2 ^3B2u -195.1111294937 3 ^3B2u -195.0709511807 1 ^1B1g -195.1771909514 2 ^1B1g -195.1726309523 3 ^1B1g -195.0851170471 1 ^3B1g -195.2013705151 2 ^3B1g -195.1788209922 3 ^3B1g -195.1278671416 1 ^1B1u -195.5613885785 2 ^1B1u -195.5281673575 3 ^1B1u -195.0400495505 1 ^3B1u -195.6028694457 2 ^3B1u -195.5757252071 3 ^3B1u -195.0585323031 1 ^1B2g -195.5268707210 2 ^1B2g -195.4324559781 3 ^1B2g -195.0863803936 1 ^3B2g -195.5508233302 2 ^3B2g -195.4403172265 3 ^3B2g -195.1046915957 1 ^1B3g -195.5268707210 2 ^1B3g -195.4324559781 3 ^1B3g -195.0863803937 1 ^3B3g -195.5508233302 2 ^3B3g -195.4403172265 3 ^3B3g -195.1046915957 1 ^1Au -195.5613922472 2 ^1Au -195.5560673015 3 ^1Au -195.0400500272 1 ^3Au -195.5757435788 2 ^3Au -195.5534552287 3 ^3Au -195.0886881621 1 a.u. = 27.21138 eV. 1 a.u. = 219474.62934 cm-1. ******************************************************************************* ******************************************************************************* * * * * * END OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* CPU and wall time for CC : 12427.371 3602.487 Date and time (Linux) : Wed Oct 9 12:21:09 2019 Host name : nazare090.cluster .-------------------------------------. | End of Coupled Cluster Section (CC) | `-------------------------------------' Total CPU time used in DALTON: 3 hours 27 minutes 8 seconds Total wall time used in DALTON: 1 hour 0 minutes 3 seconds Date and time (Linux) : Wed Oct 9 12:21:09 2019 Host name : nazare090.cluster