************************************************************************ *************** 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 11:32:06 2019 Host name : nazare089.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 1.500 ******************************************************************* *********** 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 0.75000000 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 0.7500000000 F / 2 : 4 x 0.0000000000 5 y 0.0000000000 6 z -0.7500000000 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: 0.793766 0.000000 Max interatomic separation is 0.7938 Angstrom ( 1.5000 Bohr) between atoms 2 and 1, "F _2" and "F _1". Min YX interatomic separation is 0.7938 Angstrom ( 1.5000 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 0.793766 Principal moments of inertia (u*A**2) and principal axes -------------------------------------------------------- IA 0.000000 0.000000 0.000000 1.000000 IB 5.985107 0.000000 1.000000 0.000000 IC 5.985107 1.000000 0.000000 0.000000 Rotational constants -------------------- @ The molecule is linear. B = 84439.43 MHz ( 2.816596 cm-1) @ Nuclear repulsion energy : 54.000000000000 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 -26.464415 -2.228977 -0.659057 Huckel EHT eigenvalues for symmetry : 2 -0.944098 Huckel EHT eigenvalues for symmetry : 3 -0.944098 Huckel EHT eigenvalues for symmetry : 5 -26.438796 -1.277077 -0.302077 Huckel EHT eigenvalues for symmetry : 6 -0.515902 Huckel EHT eigenvalues for symmetry : 7 -0.515902 ********************************************************************** *SIRIUS* a direct, restricted step, second order MCSCF program * ********************************************************************** Date and time (Linux) : Wed Oct 9 11:32:06 2019 Host name : nazare089.cluster Title lines from ".mol" input file: N2/Scan Dalton Run w/o symmetry Print level on unit LUPRI = 2 is 0 Print level on unit LUW4 = 2 is 5 @ (Integral direct) CC calculation. @ This is a combination run starting with @ a restricted, closed shell Hartree-Fock calculation Initial molecular orbitals are obtained according to ".MOSTART EHT " input option Wave function specification ============================ For the specification of the Coupled Cluster: see later. @ Wave function type --- CC --- @ Number of closed shell electrons 18 @ Number of electrons in active shells 0 @ Total charge of the molecule 0 @ Spin multiplicity and 2 M_S 1 0 @ Total number of symmetries 8 (point group: D2h) @ Reference state symmetry 1 (irrep name : Ag ) Orbital specifications ====================== @ Abelian symmetry species All | 1 2 3 4 5 6 7 8 @ | Ag B3u B2u B1g B1u B2g B3g Au --- | --- --- --- --- --- --- --- --- @ Total number of orbitals 70 | 16 8 8 3 16 8 8 3 @ Number of basis functions 70 | 16 8 8 3 16 8 8 3 ** Automatic occupation of RHF orbitals ** -- Initial occupation of symmetries is determined from extended Huckel guess. -- Initial occupation of symmetries is : @ Occupied SCF orbitals 9 | 3 1 1 0 2 1 1 0 Maximum number of Fock iterations 0 Maximum number of DIIS iterations 60 Maximum number of QC-SCF iterations 60 Threshold for SCF convergence 1.00D-06 Changes of defaults for CC: --------------------------- -Iterative triple excitations included -Implicit frozen core calculation -Excitation energies calculated *********************************************** ***** DIIS acceleration of SCF iterations ***** *********************************************** C1-DIIS algorithm; max error vectors = 8 Automatic occupation of symmetries with 18 electrons. Iter Total energy Error norm Delta(E) SCF occupation ----------------------------------------------------------------------------- Calculating AOSUPINT (Precalculated AO two-electron integrals are transformed to P-supermatrix elements. Threshold for discarding integrals : 1.00D-12 ) @ 1 -196.720531706 5.72D+00 -1.97D+02 3 1 1 0 2 1 1 0 Virial theorem: -V/T = 1.967250 @ MULPOP F _1 -0.00; F _2 -0.00; 1 Level shift: doubly occupied orbital energies shifted by -2.00D-01 ----------------------------------------------------------------------------- @ 2 -197.561779648 1.44D+00 -8.41D-01 3 1 1 0 2 1 1 0 Virial theorem: -V/T = 1.959394 @ MULPOP F _1 0.00; F _2 0.00; 2 Level shift: doubly occupied orbital energies shifted by -1.00D-01 ----------------------------------------------------------------------------- @ 3 -197.627700515 4.34D-01 -6.59D-02 3 1 1 0 2 1 1 0 Virial theorem: -V/T = 1.973313 @ MULPOP F _1 -0.00; F _2 -0.00; 3 Level shift: doubly occupied orbital energies shifted by -5.00D-02 ----------------------------------------------------------------------------- @ 4 -197.634077445 6.96D-02 -6.38D-03 3 1 1 0 2 1 1 0 Virial theorem: -V/T = 1.969283 @ MULPOP F _1 0.00; F _2 0.00; 4 Level shift: doubly occupied orbital energies shifted by -1.25D-02 ----------------------------------------------------------------------------- @ 5 -197.634386823 9.09D-03 -3.09D-04 3 1 1 0 2 1 1 0 Virial theorem: -V/T = 1.969815 @ MULPOP F _1 -0.00; F _2 -0.00; ----------------------------------------------------------------------------- @ 6 -197.634391333 1.08D-03 -4.51D-06 3 1 1 0 2 1 1 0 Virial theorem: -V/T = 1.969744 @ MULPOP F _1 0.00; F _2 0.00; ----------------------------------------------------------------------------- @ 7 -197.634391405 2.07D-04 -7.18D-08 3 1 1 0 2 1 1 0 Virial theorem: -V/T = 1.969751 @ MULPOP F _1 -0.00; F _2 -0.00; ----------------------------------------------------------------------------- @ 8 -197.634391407 9.71D-06 -1.89D-09 3 1 1 0 2 1 1 0 Virial theorem: -V/T = 1.969749 @ MULPOP F _1 -0.00; F _2 -0.00; ----------------------------------------------------------------------------- @ 9 -197.634391407 4.62D-07 -4.63D-12 3 1 1 0 2 1 1 0 @ *** DIIS converged in 9 iterations ! @ Converged SCF energy, gradient: -197.634391406857 4.62D-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 -26.38613818 -2.61217911 -1.04217754 0.69680175 0.79872395 1.81555050 2.65232528 3.40127986 4.92669951 6.60330885 7.89786382 8.66371979 9.34512420 12.51011817 14.41988028 22.06918278 2 B3u -1.21261244 0.72544282 2.32874234 3.70184010 6.78341482 7.01144218 8.75687762 9.77147028 3 B2u -1.21261244 0.72544282 2.32874234 3.70184010 6.78341482 7.01144218 8.75687762 9.77147028 4 B1g 1.81555050 6.60330885 8.66371979 5 B1u -26.37932493 -1.25438462 0.59123262 1.37715901 1.74257327 2.66450868 3.41334251 3.98877437 7.98016314 8.76054711 8.90259228 9.35889791 10.74777803 17.11157301 22.58864731 45.26808811 6 B2g -0.37212726 0.98833967 3.31175459 4.74478918 7.76420198 8.32835195 9.76973835 12.27905411 7 B3g -0.37212726 0.98833967 3.31175459 4.74478918 7.76420198 8.32835195 9.76973835 12.27905411 8 Au 2.66450868 8.90259228 9.35889791 E(LUMO) : 0.59123262 au (symmetry 5) - E(HOMO) : -0.37212726 au (symmetry 6) ------------------------------------------ gap : 0.96335987 au --- Writing SIRIFC interface file CPU and wall time for SCF : 0.167 0.033 .-----------------------------------. | --- Final results from SIRIUS --- | `-----------------------------------' @ Spin multiplicity: 1 @ Spatial symmetry: 1 ( irrep Ag in D2h ) @ Total charge of molecule: 0 @ Final HF energy: -197.634391406857 @ Nuclear repulsion: 54.000000000000 @ Electronic energy: -251.634391406857 @ Final gradient norm: 0.000000461868 Date and time (Linux) : Wed Oct 9 11:32:06 2019 Host name : nazare089.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 0.7029 -0.0338 0.0167 0.0445 -0.0325 -0.0000 -0.1973 2 F :s -0.0105 0.5771 0.3137 -0.1556 -0.0869 -0.0000 -1.0239 3 F :s 0.0063 -0.0067 -0.0170 -0.4973 -0.0263 0.0000 0.6421 4 F :s 0.0006 -0.1326 0.1798 1.8890 -0.2234 -0.0000 -0.8723 5 F :pz -0.0092 -0.4238 0.6966 -0.1534 0.1236 -0.0000 0.4720 6 F :pz 0.0059 0.0944 -0.0662 -0.1287 0.6103 0.0000 -1.1599 7 F :pz 0.0033 0.1251 -0.1169 -0.0847 -1.3827 0.0000 0.8102 8 F :dxx 0.0007 -0.0045 0.0040 -0.0471 0.0101 -0.0012 0.0783 9 F :dyy 0.0007 -0.0045 0.0040 -0.0471 0.0101 0.0012 0.0783 10 F :dzz 0.0012 0.0172 -0.0164 -0.0582 -0.0271 0.0000 0.0826 11 F :dxx 0.0018 -0.0105 -0.0003 -0.3579 -0.0272 -0.2992 0.6815 12 F :dyy 0.0018 -0.0105 -0.0003 -0.3579 -0.0272 0.2992 0.6815 13 F :dzz 0.0007 0.0103 -0.0232 -0.3895 0.0194 0.0000 0.0333 14 F :fxxz -0.0002 -0.0000 -0.0020 0.0021 -0.0446 0.0053 0.0567 15 F :fyyz -0.0002 -0.0000 -0.0020 0.0021 -0.0446 -0.0053 0.0567 16 F :fzzz 0.0001 -0.0069 0.0040 0.0107 -0.0480 0.0000 0.0940 Orbital 8 9 10 11 12 13 1 F :s 0.6062 -0.3953 0.0000 0.3815 0.0000 0.4350 2 F :s 2.6747 -1.5573 0.0000 1.3994 0.0000 1.3508 3 F :s -0.6405 -0.1219 -0.0000 -0.5963 -0.0000 -0.8475 4 F :s 0.2565 0.8407 -0.0000 -0.0889 -0.0000 0.0897 5 F :pz 1.0768 1.8228 -0.0000 -0.1822 -0.0000 -0.1824 6 F :pz -1.8747 -3.2441 0.0000 1.5821 0.0000 -3.2884 7 F :pz 0.1808 -0.5102 0.0000 -0.4876 -0.0000 0.3755 8 F :dxx -0.1012 0.0275 0.0785 0.1042 0.3997 -0.0458 9 F :dyy -0.1012 0.0275 -0.0785 0.1042 -0.3997 -0.0458 10 F :dzz -0.0802 0.0300 -0.0000 -0.5386 -0.0000 -0.2295 11 F :dxx -0.4675 -0.1718 -0.0955 -0.3786 -0.1647 -0.3551 12 F :dyy -0.4675 -0.1718 0.0955 -0.3786 0.1647 -0.3551 13 F :dzz -0.8240 0.6168 0.0000 0.0837 -0.0000 0.0497 14 F :fxxz 0.1212 0.1730 -0.2974 -0.2325 0.0729 0.5529 15 F :fyyz 0.1212 0.1730 0.2974 -0.2325 -0.0729 0.5529 16 F :fzzz 0.1502 0.3089 0.0000 -0.2330 0.0000 0.5386 Molecular orbitals for symmetry species 2 (B3u) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 F :px 0.6987 -0.1478 0.0823 -2.3818 0.0000 -0.5824 0.0334 2 F :px -0.0244 -0.7832 0.4511 3.8776 0.0000 0.2282 3.1161 3 F :px -0.1154 0.8015 -0.1660 0.2428 -0.0000 0.2092 -0.3895 4 F :dxz -0.0229 0.0180 0.0164 0.0280 0.0000 -0.4771 -0.1603 5 F :dxz -0.0311 0.0314 0.6519 0.0270 -0.0000 0.3019 0.0725 6 F :fxxx -0.0008 0.0577 -0.0230 -0.2837 -0.1366 -0.0302 -0.5530 7 F :fxyy -0.0008 0.0577 -0.0230 -0.2837 0.4099 -0.0302 -0.5530 8 F :fxzz 0.0084 0.0517 -0.0179 -0.3147 -0.0000 0.2827 -0.4504 Orbital 8 1 F :px 0.3737 2 F :px -0.4934 3 F :px -0.1150 4 F :dxz -0.6870 5 F :dxz 0.4106 6 F :fxxx 0.1675 7 F :fxyy 0.1675 8 F :fxzz -0.3044 Molecular orbitals for symmetry species 3 (B2u) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 F :py 0.6987 -0.1478 0.0823 -2.3818 0.0000 -0.5824 0.0334 2 F :py -0.0244 -0.7832 0.4511 3.8776 -0.0000 0.2282 3.1161 3 F :py -0.1154 0.8015 -0.1660 0.2428 -0.0000 0.2092 -0.3895 4 F :dyz -0.0229 0.0180 0.0164 0.0280 0.0000 -0.4771 -0.1603 5 F :dyz -0.0311 0.0314 0.6519 0.0270 -0.0000 0.3019 0.0725 6 F :fxxy -0.0008 0.0577 -0.0230 -0.2837 0.4099 -0.0302 -0.5530 7 F :fyyy -0.0008 0.0577 -0.0230 -0.2837 -0.1366 -0.0302 -0.5530 8 F :fyzz 0.0084 0.0517 -0.0179 -0.3147 -0.0000 0.2827 -0.4504 Orbital 8 1 F :py 0.3737 2 F :py -0.4934 3 F :py -0.1150 4 F :dyz -0.6870 5 F :dyz 0.4106 6 F :fxxy 0.1675 7 F :fyyy 0.1675 8 F :fyzz -0.3044 Molecular orbitals for symmetry species 4 (B1g) ------------------------------------------------ Orbital 1 2 3 1 F :dxy 0.0024 -0.1570 0.7994 2 F :dxy 0.5983 0.1911 -0.3295 3 F :fxyz -0.0106 0.5948 0.1459 Molecular orbitals for symmetry species 5 (B1u) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 F :s 0.7031 0.0028 -0.0553 -0.0006 0.0509 0.0000 -0.0569 2 F :s -0.0116 0.6524 -0.4578 -0.1118 -0.3145 0.0000 0.0405 3 F :s 0.0044 -0.0028 0.0950 -0.8413 -0.3989 0.0000 -1.3999 4 F :s -0.0008 0.1498 -6.4089 13.1370 8.5729 -0.0000 5.8233 5 F :pz -0.0086 0.3159 -0.0049 -0.2908 0.6447 -0.0000 1.3145 6 F :pz 0.0103 -0.0248 0.2182 -1.0378 -0.5354 0.0000 0.1377 7 F :pz 0.0035 -0.0713 3.1642 -3.7045 -3.1140 0.0000 -1.3862 8 F :dxx 0.0005 0.0025 0.0062 -0.0711 -0.0484 0.0039 -0.1255 9 F :dyy 0.0005 0.0025 0.0062 -0.0711 -0.0484 -0.0039 -0.1255 10 F :dzz 0.0014 -0.0041 0.0088 -0.0518 0.0041 -0.0000 -0.0838 11 F :dxx 0.0012 0.0061 0.1236 -0.6615 -0.4634 -0.4549 -0.8872 12 F :dyy 0.0012 0.0061 0.1236 -0.6615 -0.4634 0.4549 -0.8872 13 F :dzz 0.0004 -0.0118 -0.0740 -0.4957 0.1489 0.0000 -1.5639 14 F :fxxz -0.0002 0.0001 0.0074 0.0484 0.0062 0.0065 0.0903 15 F :fyyz -0.0002 0.0001 0.0074 0.0484 0.0062 -0.0065 0.0903 16 F :fzzz -0.0006 0.0022 0.0224 0.0138 -0.0398 -0.0000 0.0797 Orbital 8 9 10 11 12 1 F :s 0.4292 0.1304 -0.0369 0.0000 -0.0000 2 F :s 2.2109 0.7888 -0.0889 0.0000 -0.0000 3 F :s -1.0500 1.7710 -0.0858 0.0000 0.0000 4 F :s 9.1674 -1.9656 1.8015 -0.0000 0.0000 5 F :pz -0.9937 1.0515 -1.4870 -0.0000 0.0000 6 F :pz 0.4972 -3.0324 2.1029 0.0000 -0.0000 7 F :pz -2.4557 -0.3989 -0.0699 0.0000 -0.0000 8 F :dxx -0.1002 0.2058 0.0792 0.4049 -0.0992 9 F :dyy -0.1002 0.2058 0.0792 -0.4049 0.0992 10 F :dzz -0.1132 0.1091 0.0024 -0.0000 -0.0000 11 F :dxx -1.1880 0.5765 -0.3516 -0.3020 -0.1316 12 F :dyy -1.1880 0.5765 -0.3516 0.3020 0.1316 13 F :dzz -0.4684 1.7840 -0.1201 0.0000 0.0000 14 F :fxxz -0.0696 -0.1813 0.1966 0.1194 0.4804 15 F :fyyz -0.0696 -0.1813 0.1966 -0.1194 -0.4804 16 F :fzzz -0.0595 -0.2828 -0.3664 -0.0000 0.0000 Molecular orbitals for symmetry species 6 (B2g) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 F :px 0.7765 0.2766 -0.9325 -2.6096 -0.0000 -0.2659 -0.9008 2 F :px 0.0254 0.7714 0.4455 5.3908 0.0000 -0.2531 5.8288 3 F :px 0.2145 -1.8362 -0.7386 0.3267 0.0000 0.7635 -0.1522 4 F :dxz 0.0059 -0.0088 -0.0057 0.0184 -0.0000 0.4405 0.2471 5 F :dxz 0.0010 0.1322 1.6119 -1.2498 -0.0000 -1.4216 -1.4303 6 F :fxxx 0.0013 -0.0510 -0.0666 -0.3103 -0.1535 0.1534 -0.7020 7 F :fxyy 0.0013 -0.0510 -0.0666 -0.3103 0.4605 0.1534 -0.7020 8 F :fxzz 0.0011 -0.0737 -0.1808 -0.3134 0.0000 0.7175 -0.2387 Orbital 8 1 F :px -0.2929 2 F :px 1.2754 3 F :px 0.3027 4 F :dxz -0.8186 5 F :dxz -1.1890 6 F :fxxx -0.1038 7 F :fxyy -0.1038 8 F :fxzz 0.8499 Molecular orbitals for symmetry species 7 (B3g) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 F :py 0.7765 0.2766 -0.9325 -2.6096 -0.0000 -0.2659 -0.9008 2 F :py 0.0254 0.7714 0.4455 5.3908 0.0000 -0.2531 5.8288 3 F :py 0.2145 -1.8362 -0.7386 0.3267 0.0000 0.7635 -0.1522 4 F :dyz 0.0059 -0.0088 -0.0057 0.0184 -0.0000 0.4405 0.2471 5 F :dyz 0.0010 0.1322 1.6119 -1.2498 -0.0000 -1.4216 -1.4303 6 F :fxxy 0.0013 -0.0510 -0.0666 -0.3103 0.4605 0.1534 -0.7020 7 F :fyyy 0.0013 -0.0510 -0.0666 -0.3103 -0.1535 0.1534 -0.7020 8 F :fyzz 0.0011 -0.0737 -0.1808 -0.3134 -0.0000 0.7175 -0.2387 Orbital 8 1 F :py -0.2929 2 F :py 1.2754 3 F :py 0.3027 4 F :dyz -0.8186 5 F :dyz -1.1890 6 F :fxxy -0.1038 7 F :fyyy -0.1038 8 F :fyzz 0.8499 Molecular orbitals for symmetry species 8 (Au ) ------------------------------------------------ Orbital 1 2 3 1 F :dxy -0.0078 -0.8099 0.1984 2 F :dxy 0.9098 0.6039 0.2632 3 F :fxyz -0.0130 -0.2389 -0.9607 Total CPU time used in SIRIUS : 0.21 seconds Total wall time used in SIRIUS : 0.04 seconds Date and time (Linux) : Wed Oct 9 11:32:06 2019 Host name : nazare089.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 -26.3861 Freezing HF-orbital 36 of symmetry 5 and with orbital energy -26.3793 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 : -198.1077614148636314 Iter. 1: Coupled cluster CC2 energy : -198.1077252114832845 Iter. 2: Coupled cluster CC2 energy : -198.1093717571896207 Iter. 3: Coupled cluster CC2 energy : -198.1095149588732909 Iter. 4: Coupled cluster CC2 energy : -198.1094907081037491 Iter. 5: Coupled cluster CC2 energy : -198.1094895400700864 Iter. 6: Coupled cluster CC2 energy : -198.1094897493040889 Iter. 7: Coupled cluster CC2 energy : -198.1094897730045261 Iter. 8: Coupled cluster CC2 energy : -198.1094897693299970 CC2 energy converged to within 0.10D-07 is -198.109489769330 Final 2-norm of the CC vector function: 3.40717488D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -197.6343914069 Total MP2 energy: -198.1077614149 Total CC2 energy: -198.1094897693 +--------------------------------------------+ ! 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. 62 Start vector guessed from diagonal ... selected element no. 55 Start vector guessed from diagonal ... selected element no. 14 SYMMETRY CLASS NR. 1 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.9253038448 25.1787984321 2 1.0358141035 28.1859355415 3 1.2839155109 34.9371182597 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -197.184185924519767 @@ 1 2 -197.073675665791910 @@ 1 3 -196.825574258448569 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 25.1788 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0618 % Double Excitation Contribution : 1.9382 % ||T1||/||T2|| : 7.1130 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 | | -0.698357 | | 7 7 | 1 1 | 62 | | 0.698357 | +-----------------------------------------------------------------------------+ | 6 6 6 6 | 1 1 1 1 | 55 55 | 1540 | -0.042380 | | 7 7 7 7 | 1 1 1 1 | 62 62 | 1953 | 0.042380 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9894 Printed all single excitations greater than 0.198052 Printed all double excitations greater than 0.027844 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 28.1859 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.3496 % Double Excitation Contribution : 2.6504 % ||T1||/||T2|| : 6.0605 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 | | 0.670050 | | 7 7 | 1 1 | 62 | | 0.670050 | +-----------------------------------------------------------------------------+ | 6 6 6 6 | 1 1 1 1 | 55 55 | 1540 | 0.044174 | | 7 6 7 6 | 1 1 1 1 | 62 55 | 1946 | 0.072017 | | 7 7 7 7 | 1 1 1 1 | 62 62 | 1953 | 0.044174 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9524 Printed all single excitations greater than 0.197332 Printed all double excitations greater than 0.032560 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 34.9371 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.0126 % Double Excitation Contribution : 2.9874 % ||T1||/||T2|| : 5.6985 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 | | 0.949700 | | 1 1 | 2 2 | 15 | | 0.220787 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 2 | 14 14 | 105 | -0.037413 | | 6 1 6 1 | 1 1 1 2 | 55 14 | 1499 | 0.051160 | | 7 1 7 1 | 1 1 1 2 | 62 14 | 1905 | 0.051160 | | 2 1 6 5 | 2 1 1 1 | 57 43 | 7658 | 0.037746 | | 3 1 7 5 | 2 1 1 1 | 64 43 | 8078 | 0.037746 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9799 Printed all single excitations greater than 0.196990 Printed all double excitations greater than 0.034568 -------------------------- 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. 62 Start vector guessed from diagonal ... selected element no. 55 Start vector guessed from diagonal ... selected element no. 14 SYMMETRY CLASS NR. 1 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.8620422708 23.4573634369 2 0.8974400033 24.4205847354 3 1.2046240442 32.7794876958 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -197.247447498495745 @@ 1 2 -197.212049766023824 @@ 1 3 -196.904865725109318 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 23.4574 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4113 % Double Excitation Contribution (+/-): 0.2852 % / 0.3036 % ||T1||/||T2|| : 12.9945 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 | | 0.688842 | | 7 7 | 1 1 | 62 | | 0.688842 | +-----------------------------------------------------------------------------+ | 7 6 7 6 | 1 1 1 1 | 62 55 | (+) 1946 | 0.028887 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9746 Printed all single excitations greater than 0.199410 Printed all double excitations greater than 0.015346 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 24.4206 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2936 % Double Excitation Contribution (+/-): 0.2095 % / 0.4968 % ||T1||/||T2|| : 11.8563 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 | | 0.700289 | | 7 7 | 1 1 | 62 | | -0.700289 | +-----------------------------------------------------------------------------+ | 7 6 7 6 | 1 1 1 1 | 62 55 | (-) 1946 | 0.033920 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9909 Printed all single excitations greater than 0.199292 Printed all double excitations greater than 0.016809 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 32.7795 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0873 % Double Excitation Contribution (+/-): 0.2984 % / 0.6143 % ||T1||/||T2|| : 10.4192 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 | | 0.928424 | | 5 5 | 1 1 | 41 | | 0.258779 | +-----------------------------------------------------------------------------+ | 6 1 6 1 | 1 1 1 2 | 55 14 | (-) 1499 | 0.024227 | | 7 1 7 1 | 1 1 1 2 | 62 14 | (-) 1905 | 0.024227 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9644 Printed all single excitations greater than 0.199085 Printed all double excitations greater than 0.019108 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 11448 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 38 Start vector guessed from diagonal ... selected element no. 39 Start vector guessed from diagonal ... selected element no. 8 SYMMETRY CLASS NR. 2 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5689261946 15.4812692688 2 1.2482367960 33.9662510420 3 1.2952021992 35.2442446732 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -197.540563574713701 @@ 2 2 -196.861252973291357 @@ 2 3 -196.814287570087828 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.4813 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9088 % Double Excitation Contribution : 3.0912 % ||T1||/||T2|| : 5.5991 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 | | 0.981593 | +-----------------------------------------------------------------------------+ | 2 5 1 5 | 5 8 1 1 | 5 48 | 2543 | -0.039836 | | 2 5 1 5 | 5 8 2 1 | 12 48 | 2550 | -0.035795 | | 1 5 2 5 | 5 8 1 1 | 19 48 | 2557 | -0.047177 | | 6 5 5 5 | 3 8 1 1 | 33 48 | 2571 | 0.076532 | | 5 5 6 5 | 10 7 1 1 | 47 47 | 2531 | 0.039506 | | 5 5 6 5 | 3 8 1 1 | 40 48 | 2578 | 0.066233 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9902 Printed all single excitations greater than 0.196885 Printed all double excitations greater than 0.035164 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 33.9663 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7910 % Double Excitation Contribution : 2.2090 % ||T1||/||T2|| : 6.6535 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 | | 0.909898 | | 5 6 | 3 1 | 40 | | -0.311268 | +-----------------------------------------------------------------------------+ | 5 5 6 5 | 10 9 1 1 | 47 49 | 2639 | 0.051624 | | 8 5 7 5 | 3 9 1 1 | 54 49 | 2646 | 0.036663 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9637 Printed all single excitations greater than 0.197779 Printed all double excitations greater than 0.029725 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 35.2442 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.0658 % Double Excitation Contribution : 2.9342 % ||T1||/||T2|| : 5.7516 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 | | 0.965738 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 4 10 1 1 | 4 10 | 490 | -0.051018 | | 5 1 6 1 | 8 10 1 1 | 45 10 | 531 | 0.051867 | | 8 1 7 1 | 1 10 1 1 | 52 10 | 538 | 0.048247 | | 5 7 2 3 | 8 6 1 1 | 22 41 | 7852 | -0.034528 | | 2 7 5 3 | 5 6 1 1 | 36 41 | 7866 | 0.036719 | | 1 7 6 3 | 5 6 1 1 | 43 41 | 7873 | 0.037094 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9717 Printed all single excitations greater than 0.197044 Printed all double excitations greater than 0.034259 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 22842 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 38 Start vector guessed from diagonal ... selected element no. 39 Start vector guessed from diagonal ... selected element no. 8 SYMMETRY CLASS NR. 2 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5480307884 14.9126763430 2 1.1935242842 32.4774478607 3 1.2787529939 34.7966390268 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -197.561458980893093 @@ 2 2 -196.915965485152384 @@ 2 3 -196.830736775424526 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.9127 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9673 % Double Excitation Contribution (+/-): 0.3328 % / 0.7000 % ||T1||/||T2|| : 9.7893 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 | | 0.988700 | +-----------------------------------------------------------------------------+ | 6 5 5 5 | 3 8 1 1 | 33 48 | (-) 2571 | -0.036322 | | 5 5 6 5 | 3 8 1 1 | 40 48 | (+) 2578 | 0.029846 | | 5 5 6 5 | 3 8 1 1 | 40 48 | (-) 2578 | -0.032660 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9904 Printed all single excitations greater than 0.198965 Printed all double excitations greater than 0.020325 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 32.4774 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3700 % Double Excitation Contribution (+/-): 0.1974 % / 0.4327 % ||T1||/||T2|| : 12.5587 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 | | 0.266609 | | 2 1 | 1 2 | 8 | | 0.239420 | | 5 6 | 2 1 | 39 | | 0.860887 | | 5 6 | 3 1 | 40 | | -0.337968 | +-----------------------------------------------------------------------------+ | 5 5 6 5 | 10 9 1 1 | 47 49 | (-) 2639 | -0.016808 | | 8 5 7 5 | 3 9 1 1 | 54 49 | (-) 2646 | -0.016246 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9921 Printed all single excitations greater than 0.199369 Printed all double excitations greater than 0.015875 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 34.7966 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0633 % Double Excitation Contribution (+/-): 0.2819 % / 0.6548 % ||T1||/||T2|| : 10.2840 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 | | 0.929883 | | 5 6 | 2 1 | 39 | | -0.234680 | +-----------------------------------------------------------------------------+ | 5 1 6 1 | 8 10 1 1 | 45 10 | (+) 531 | 0.019690 | | 5 1 6 1 | 8 10 1 1 | 45 10 | (-) 531 | -0.025135 | | 8 1 7 1 | 1 10 1 1 | 52 10 | (+) 538 | 0.019829 | | 8 1 7 1 | 1 10 1 1 | 52 10 | (-) 538 | -0.022938 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9600 Printed all single excitations greater than 0.199061 Printed all double excitations greater than 0.019356 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 11448 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 41 Start vector guessed from diagonal ... selected element no. 42 Start vector guessed from diagonal ... selected element no. 8 SYMMETRY CLASS NR. 3 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5689261946 15.4812692688 2 1.2482367960 33.9662510420 3 1.2952021992 35.2442446732 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -197.540563574713730 @@ 3 2 -196.861252973291386 @@ 3 3 -196.814287570087799 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.4813 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9088 % Double Excitation Contribution : 3.0912 % ||T1||/||T2|| : 5.5991 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 | | 0.981593 | +-----------------------------------------------------------------------------+ | 3 5 1 5 | 7 12 1 1 | 7 52 | 2761 | -0.047177 | | 1 5 3 5 | 4 12 1 1 | 21 52 | 2775 | 0.066233 | | 1 5 3 5 | 11 12 1 1 | 28 52 | 2782 | 0.076532 | | 7 5 5 5 | 5 11 1 1 | 35 51 | 2735 | 0.039506 | | 5 5 7 5 | 7 11 1 1 | 47 51 | 2747 | -0.035795 | | 5 5 7 5 | 14 11 1 1 | 54 51 | 2754 | -0.039836 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9902 Printed all single excitations greater than 0.196885 Printed all double excitations greater than 0.035164 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 33.9663 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7910 % Double Excitation Contribution : 2.2090 % ||T1||/||T2|| : 6.6535 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 | | 0.909898 | | 5 7 | 3 1 | 43 | | -0.311268 | +-----------------------------------------------------------------------------+ | 7 5 5 5 | 5 13 1 1 | 35 53 | 2843 | 0.036663 | | 5 5 7 5 | 2 13 1 1 | 42 53 | 2850 | 0.051624 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9637 Printed all single excitations greater than 0.197779 Printed all double excitations greater than 0.029725 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 35.2442 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.0658 % Double Excitation Contribution : 2.9342 % ||T1||/||T2|| : 5.7516 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 | | 0.965738 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 4 10 1 1 | 4 10 | 490 | -0.051018 | | 5 1 7 1 | 5 10 1 1 | 45 10 | 531 | 0.048247 | | 5 1 7 1 | 12 10 1 1 | 52 10 | 538 | 0.051867 | | 5 7 3 3 | 5 6 1 1 | 22 41 | 7852 | -0.034528 | | 3 7 5 3 | 5 6 1 1 | 36 41 | 7866 | 0.037094 | | 1 7 7 3 | 2 6 1 1 | 43 41 | 7873 | 0.036719 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9717 Printed all single excitations greater than 0.197044 Printed all double excitations greater than 0.034259 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 22842 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 41 Start vector guessed from diagonal ... selected element no. 42 Start vector guessed from diagonal ... selected element no. 8 SYMMETRY CLASS NR. 3 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5480307884 14.9126763430 2 1.1935242842 32.4774478607 3 1.2787529939 34.7966390268 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -197.561458980893093 @@ 3 2 -196.915965485152412 @@ 3 3 -196.830736775424526 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.9127 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9673 % Double Excitation Contribution (+/-): 0.3328 % / 0.7000 % ||T1||/||T2|| : 9.7893 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 | | 0.988700 | +-----------------------------------------------------------------------------+ | 1 5 3 5 | 4 12 1 1 | 21 52 | (-) 2775 | -0.032660 | | 1 5 3 5 | 11 12 1 1 | 28 52 | (-) 2782 | -0.036322 | | 7 5 6 6 | 7 8 1 1 | 30 45 | (+) 5330 | -0.029846 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9904 Printed all single excitations greater than 0.198965 Printed all double excitations greater than 0.020325 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 32.4774 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3700 % Double Excitation Contribution (+/-): 0.1974 % / 0.4327 % ||T1||/||T2|| : 12.5587 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 | | 0.266609 | | 3 1 | 1 2 | 8 | | 0.239420 | | 5 7 | 2 1 | 42 | | 0.860887 | | 5 7 | 3 1 | 43 | | -0.337968 | +-----------------------------------------------------------------------------+ | 7 5 5 5 | 5 13 1 1 | 35 53 | (-) 2843 | -0.016246 | | 5 5 7 5 | 2 13 1 1 | 42 53 | (-) 2850 | -0.016808 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9921 Printed all single excitations greater than 0.199369 Printed all double excitations greater than 0.015875 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 34.7966 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0633 % Double Excitation Contribution (+/-): 0.2819 % / 0.6548 % ||T1||/||T2|| : 10.2840 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 | | 0.929883 | | 5 7 | 2 1 | 42 | | -0.234680 | +-----------------------------------------------------------------------------+ | 5 1 7 1 | 5 10 1 1 | 45 10 | (+) 531 | 0.019829 | | 5 1 7 1 | 5 10 1 1 | 45 10 | (-) 531 | -0.022938 | | 5 1 7 1 | 12 10 1 1 | 52 10 | (+) 538 | 0.019690 | | 5 1 7 1 | 12 10 1 1 | 52 10 | (-) 538 | -0.025135 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9600 Printed all single excitations greater than 0.199061 Printed all double excitations greater than 0.019356 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 10938 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 24 Start vector guessed from diagonal ... selected element no. 31 Start vector guessed from diagonal ... selected element no.*** SYMMETRY CLASS NR. 4 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.9204375779 25.0463805726 2 0.9253038420 25.1787983551 3 1.4202142829 38.6459965126 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -197.189052191464214 @@ 4 2 -197.184185927349859 @@ 4 3 -196.689275486425913 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 25.0464 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7905 % Double Excitation Contribution : 2.2095 % ||T1||/||T2|| : 6.6528 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 | | 0.696721 | | 7 6 | 1 1 | 24 | | -0.696721 | +-----------------------------------------------------------------------------+ | 7 5 6 5 | 5 4 1 1 | 28 44 | 4535 | -0.038168 | | 6 5 7 5 | 5 4 1 1 | 35 44 | 4542 | -0.038168 | | 8 6 5 6 | 3 3 1 1 | 23 57 | 5011 | 0.038168 | | 7 6 6 6 | 7 3 1 1 | 30 57 | 5018 | 0.038168 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9883 Printed all single excitations greater than 0.197778 Printed all double excitations greater than 0.029729 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 25.1788 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.6225 % Double Excitation Contribution : 2.3775 % ||T1||/||T2|| : 6.4079 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 | | 0.696791 | | 7 6 | 1 1 | 24 | | 0.696791 | +-----------------------------------------------------------------------------+ | 7 5 6 5 | 5 4 1 1 | 28 44 | 4535 | 0.044505 | | 6 5 7 5 | 5 4 1 1 | 35 44 | 4542 | 0.040064 | | 8 6 5 6 | 3 3 1 1 | 23 57 | 5011 | 0.040064 | | 7 6 6 6 | 7 3 1 1 | 30 57 | 5018 | 0.044505 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9890 Printed all single excitations greater than 0.197608 Printed all double excitations greater than 0.030838 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 38.6460 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.7119 % Double Excitation Contribution : 4.2881 % ||T1||/||T2|| : 4.7244 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 | | 0.690298 | | 3 2 | 1 1 | 7 | | 0.690298 | +-----------------------------------------------------------------------------+ | 2 1 3 1 | 6 13 1 1 | 19 13 | 3379 | 0.045779 | | 8 1 5 1 | 1 13 1 2 | 21 26 | 3862 | 0.045779 | | 6 1 3 5 | 2 3 1 1 | 15 45 | 9991 | -0.044744 | | 3 2 6 6 | 1 3 1 1 | 24 58 | 10481 | -0.044744 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9804 Printed all single excitations greater than 0.195665 Printed all double excitations greater than 0.041416 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 21839 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 24 Start vector guessed from diagonal ... selected element no. 31 Start vector guessed from diagonal ... selected element no.*** SYMMETRY CLASS NR. 4 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.8974407455 24.4206049309 2 0.9213087470 25.0700862899 3 1.4066786805 38.2776740360 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -197.212049023849858 @@ 4 2 -197.188181022356900 @@ 4 3 -196.702811088796665 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 24.4206 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2937 % Double Excitation Contribution (+/-): 0.2095 % / 0.4968 % ||T1||/||T2|| : 11.8565 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 | | 0.700288 | | 7 6 | 1 1 | 24 | | 0.700288 | +-----------------------------------------------------------------------------+ | 7 5 6 5 | 5 4 1 1 | 28 44 | (-) 4535 | -0.018063 | | 7 6 6 6 | 7 3 1 1 | 30 57 | (-) 5018 | -0.018063 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9907 Printed all single excitations greater than 0.199292 Printed all double excitations greater than 0.016809 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 25.0701 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2182 % Double Excitation Contribution (+/-): 0.2206 % / 0.5612 % ||T1||/||T2|| : 11.2655 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 | | -0.701901 | | 7 6 | 1 1 | 24 | | 0.701901 | +-----------------------------------------------------------------------------+ | 7 5 6 5 | 5 4 1 1 | 28 44 | (-) 4535 | -0.021473 | | 7 6 6 6 | 7 3 1 1 | 30 57 | (-) 5018 | 0.021473 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9931 Printed all single excitations greater than 0.199217 Printed all double excitations greater than 0.017684 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 38.2777 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6142 % Double Excitation Contribution (+/-): 0.3960 % / 0.9898 % ||T1||/||T2|| : 8.4357 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 | | 0.698580 | | 3 2 | 1 1 | 7 | | 0.698580 | +-----------------------------------------------------------------------------+ | 4 2 2 1 | 3 1 1 1 | 17 1 | (-) 17 | 0.005161 | | 1 2 3 1 | 11 1 1 1 | 28 1 | (-) 28 | -0.005856 | | 8 2 6 1 | 3 1 1 1 | 40 1 | (-) 40 | 0.005710 | | 8 2 6 1 | 2 1 1 2 | 39 8 | (+) 417 | 0.011658 | | 8 2 6 1 | 3 1 1 2 | 40 8 | (+) 418 | -0.011650 | | 5 2 7 1 | 2 1 1 2 | 42 8 | (+) 420 | -0.004935 | | 3 1 1 2 | 1 1 1 1 | 1 15 | (-) 757 | 0.005856 | | 3 1 1 2 | 1 6 1 1 | 1 20 | (-) 1027 | 0.005161 | | 4 1 2 2 | 3 4 1 1 | 17 18 | (-) 935 | -0.005594 | | 4 1 2 2 | 1 6 1 1 | 15 20 | (+) 1041 | -0.007357 | | 4 1 2 2 | 1 6 1 1 | 15 20 | (-) 1041 | -0.005594 | | 8 1 6 2 | 2 4 1 1 | 39 18 | (-) 957 | 0.004980 | | 3 5 1 6 | 1 5 2 1 | 8 42 | (+) 2222 | 0.011658 | | 3 5 1 6 | 1 6 1 1 | 1 43 | (-) 2269 | -0.005710 | | 3 5 1 6 | 1 6 2 1 | 8 43 | (+) 2276 | -0.011650 | | 3 5 1 6 | 1 8 2 1 | 8 45 | (+) 2384 | -0.004935 | | 4 5 2 6 | 1 5 1 1 | 15 42 | (-) 2229 | -0.004980 | | 4 1 1 1 | 2 13 2 1 | 5 13 | (+) 3365 | -0.006476 | | 4 1 1 1 | 2 13 2 1 | 5 13 | (-) 3365 | 0.009224 | | 4 1 1 1 | 3 13 2 1 | 6 13 | (-) 3366 | 0.004925 | | 4 1 1 1 | 1 13 1 2 | 1 26 | (-) 3842 | 0.004925 | | 4 1 1 1 | 2 13 1 2 | 2 26 | (-) 3843 | 0.005141 | | 3 1 2 1 | 1 13 1 1 | 7 13 | (-) 3367 | 0.005141 | | 3 1 2 1 | 4 12 1 2 | 10 25 | (+) 3814 | -0.005319 | | 3 1 2 1 | 4 12 1 2 | 10 25 | (-) 3814 | 0.008808 | | 3 1 2 1 | 5 12 1 2 | 11 25 | (+) 3815 | 0.007906 | | 3 1 2 1 | 5 12 1 2 | 11 25 | (-) 3815 | -0.009250 | | 2 1 3 1 | 2 12 1 1 | 15 12 | (+) 3338 | -0.005319 | | 2 1 3 1 | 2 12 1 1 | 15 12 | (-) 3338 | 0.008808 | | 2 1 3 1 | 3 12 1 1 | 16 12 | (+) 3339 | 0.007906 | | 2 1 3 1 | 3 12 1 1 | 16 12 | (-) 3339 | -0.009250 | | 2 1 3 1 | 6 13 1 1 | 19 13 | (+) 3379 | 0.006426 | | 2 1 3 1 | 6 13 1 1 | 19 13 | (-) 3379 | -0.023127 | | 2 1 3 1 | 7 13 1 1 | 20 13 | (-) 3380 | 0.005653 | | 2 1 3 1 | 7 2 1 2 | 20 15 | (+) 3454 | -0.005812 | | 2 1 3 1 | 1 13 1 2 | 14 26 | (+) 3855 | 0.019131 | | 2 1 3 1 | 1 13 1 2 | 14 26 | (-) 3855 | -0.020871 | | 2 1 3 1 | 2 13 1 2 | 15 26 | (+) 3856 | -0.005256 | | 8 1 5 1 | 3 12 1 2 | 23 25 | (-) 3827 | 0.012394 | | 8 1 5 1 | 1 13 1 2 | 21 26 | (+) 3862 | 0.006426 | | 8 1 5 1 | 1 13 1 2 | 21 26 | (-) 3862 | -0.023127 | | 8 1 5 1 | 2 13 1 2 | 22 26 | (-) 3863 | 0.005653 | | 7 1 6 1 | 5 12 1 1 | 28 12 | (-) 3351 | 0.013071 | | 7 1 6 1 | 3 13 1 1 | 26 13 | (+) 3386 | 0.019131 | | 7 1 6 1 | 3 13 1 1 | 26 13 | (-) 3386 | -0.020871 | | 7 1 6 1 | 4 13 1 1 | 27 13 | (+) 3387 | -0.005256 | | 7 1 6 1 | 7 12 1 2 | 30 25 | (-) 3834 | 0.013071 | | 6 1 7 1 | 5 12 1 1 | 35 12 | (-) 3358 | 0.012394 | | 6 1 7 1 | 7 12 1 1 | 37 12 | (+) 3360 | -0.006438 | | 6 1 7 1 | 7 12 1 2 | 37 25 | (+) 3841 | -0.006476 | | 6 1 7 1 | 7 12 1 2 | 37 25 | (-) 3841 | 0.009224 | | 3 2 2 2 | 2 2 1 1 | 8 28 | (+) 3923 | -0.005812 | | 3 2 2 2 | 5 3 1 1 | 11 29 | (+) 3963 | 0.006438 | | 4 5 1 5 | 1 4 1 1 | 1 44 | (+) 4508 | -0.005176 | | 3 5 2 5 | 1 4 1 1 | 7 44 | (+) 4514 | -0.012465 | | 4 6 1 6 | 3 3 1 1 | 3 57 | (+) 4991 | -0.005176 | | 6 6 7 6 | 2 2 1 1 | 32 56 | (+) 4983 | -0.012465 | | 3 5 6 1 | 4 13 1 1 | 27 13 | (-) 8819 | -0.005211 | | 3 5 6 1 | 6 12 1 2 | 29 26 | (-) 9302 | -0.005727 | | 2 5 7 1 | 4 13 1 1 | 34 13 | (-) 8826 | -0.005727 | | 2 5 7 1 | 6 12 1 2 | 36 26 | (-) 9309 | -0.005211 | | 8 1 1 5 | 2 3 1 1 | 2 45 | (+) 9978 | -0.012002 | | 8 1 1 5 | 2 3 1 1 | 2 45 | (-) 9978 | 0.014562 | | 7 1 2 5 | 6 2 1 1 | 12 44 | (-) 9951 | 0.010865 | | 7 1 2 5 | 7 2 1 1 | 13 44 | (-) 9952 | -0.010577 | | 6 1 3 5 | 2 2 1 1 | 15 44 | (-) 9954 | -0.005664 | | 6 1 3 5 | 2 3 1 1 | 15 45 | (-) 9991 | 0.018405 | | 6 1 3 5 | 3 3 1 1 | 16 45 | (-) 9992 | -0.014971 | | 6 1 3 5 | 4 3 1 1 | 17 45 | (-) 9993 | 0.006054 | | 4 1 5 5 | 2 3 1 1 | 22 45 | (-) 9998 | 0.014237 | | 4 1 5 5 | 3 3 1 1 | 23 45 | (+) 9999 | 0.011800 | | 4 1 5 5 | 3 3 1 1 | 23 45 | (-) 9999 | -0.012936 | | 3 1 6 5 | 2 2 1 1 | 25 44 | (-) 9964 | -0.015809 | | 3 1 6 5 | 1 3 1 1 | 24 45 | (+) 10000 | -0.004887 | | 3 1 6 5 | 1 3 1 1 | 24 45 | (-) 10000 | 0.005433 | | 2 1 7 5 | 4 1 1 1 | 34 43 | (-) 9936 | 0.004751 | | 2 1 7 5 | 6 1 1 1 | 36 43 | (-) 9938 | 0.010445 | | 2 1 7 5 | 2 2 1 1 | 32 44 | (-) 9971 | -0.012689 | | 8 2 1 6 | 1 2 1 1 | 1 57 | (-) 10421 | 0.010445 | | 8 2 1 6 | 1 3 2 1 | 4 58 | (+) 10461 | -0.012002 | | 8 2 1 6 | 1 3 2 1 | 4 58 | (-) 10461 | 0.014562 | | 7 2 2 6 | 6 5 1 1 | 12 60 | (+) 10543 | -0.011800 | | 7 2 2 6 | 1 7 1 1 | 7 62 | (+) 10612 | 0.004887 | | 6 2 3 6 | 1 2 1 1 | 14 57 | (-) 10434 | 0.010865 | | 6 2 3 6 | 2 2 1 1 | 15 57 | (-) 10435 | -0.010577 | | 6 2 3 6 | 4 2 1 1 | 17 57 | (-) 10437 | -0.005664 | | 6 2 3 6 | 4 3 1 1 | 17 58 | (-) 10474 | 0.014237 | | 6 2 3 6 | 5 3 1 1 | 18 58 | (-) 10475 | -0.012936 | | 6 2 3 6 | 6 3 1 1 | 19 58 | (-) 10476 | 0.005433 | | 3 2 6 6 | 4 2 1 1 | 27 57 | (-) 10447 | -0.012689 | | 3 2 6 6 | 1 3 1 1 | 24 58 | (-) 10481 | 0.018405 | | 3 2 6 6 | 2 3 1 1 | 25 58 | (-) 10482 | -0.014971 | | 3 2 6 6 | 3 3 1 1 | 26 58 | (-) 10483 | 0.006054 | | 2 2 7 6 | 6 1 1 1 | 36 56 | (-) 10419 | 0.004751 | | 2 2 7 6 | 4 2 1 1 | 34 57 | (-) 10454 | -0.015809 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9933 Printed all single excitations greater than 0.198609 Printed all double excitations greater than 0.004709 ******************************************************************************* -------------------------- 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. 15 SYMMETRY CLASS NR. 5 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.6469132221 17.6034042366 2 0.6847600530 18.6332688942 3 1.1932543429 32.4701023859 Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -197.462576547248290 @@ 5 2 -197.424729716317188 @@ 5 3 -196.916235426390131 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 17.6034 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.6197 % Double Excitation Contribution : 2.3803 % ||T1||/||T2|| : 6.4041 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 | | -0.697798 | | 3 7 | 1 1 | 63 | | 0.697798 | +-----------------------------------------------------------------------------+ | 5 6 1 6 | 7 2 1 1 | 7 56 | 3802 | -0.034698 | | 7 6 3 6 | 6 1 1 1 | 41 55 | 3767 | 0.039557 | | 3 6 7 6 | 7 1 1 1 | 69 55 | 3795 | -0.044930 | | 7 7 3 7 | 6 1 1 1 | 41 62 | 4250 | -0.039557 | | 2 7 6 7 | 7 1 1 1 | 62 62 | 4271 | 0.034698 | | 3 7 7 7 | 7 1 1 1 | 69 62 | 4278 | 0.044930 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9917 Printed all single excitations greater than 0.197605 Printed all double excitations greater than 0.030856 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.6333 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.3632 % Double Excitation Contribution : 2.6368 % ||T1||/||T2|| : 6.0766 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 | | 0.696115 | | 3 7 | 1 1 | 63 | | 0.696115 | +-----------------------------------------------------------------------------+ | 5 6 1 6 | 7 2 1 1 | 7 56 | 3802 | 0.035390 | | 7 6 3 6 | 6 1 1 1 | 41 55 | 3767 | -0.040436 | | 3 6 7 6 | 7 1 1 1 | 69 55 | 3795 | 0.045723 | | 7 7 3 7 | 6 1 1 1 | 41 62 | 4250 | -0.040436 | | 2 7 6 7 | 7 1 1 1 | 62 62 | 4271 | 0.035390 | | 3 7 7 7 | 7 1 1 1 | 69 62 | 4278 | 0.045723 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9895 Printed all single excitations greater than 0.197346 Printed all double excitations greater than 0.032476 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 32.4701 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.4811 % Double Excitation Contribution : 3.5189 % ||T1||/||T2|| : 5.2362 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 1 | 1 2 | 15 | | 0.967467 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 1 2 1 2 | 1 15 | 967 | 0.050701 | | 5 1 1 1 | 13 2 2 2 | 27 15 | 993 | -0.043898 | | 7 1 3 1 | 6 2 1 2 | 41 15 | 1007 | 0.064178 | | 1 1 5 1 | 6 2 1 2 | 48 15 | 1014 | 0.064178 | | 3 1 7 1 | 7 1 1 2 | 69 14 | 966 | -0.043136 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9750 Printed all single excitations greater than 0.196450 Printed all double excitations greater than 0.037518 ******************************************************************************* -------------------------- 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. 15 SYMMETRY CLASS NR. 5 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.6021907865 16.3864448600 2 0.6304075163 17.1542611362 3 1.1576569279 31.5014474477 Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -197.507298982798602 @@ 5 2 -197.479082252980618 @@ 5 3 -196.951832841457758 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.3864 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3059 % Double Excitation Contribution (+/-): 0.2410 % / 0.4531 % ||T1||/||T2|| : 11.9611 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 | | 0.699614 | | 3 7 | 1 1 | 63 | | 0.699614 | +-----------------------------------------------------------------------------+ | 5 6 1 6 | 7 2 1 1 | 7 56 | (-) 3802 | -0.016717 | | 3 6 7 6 | 7 1 1 1 | 69 55 | (-) 3795 | -0.019840 | | 2 7 6 7 | 7 1 1 1 | 62 62 | (-) 4271 | -0.016717 | | 3 7 7 7 | 7 1 1 1 | 69 62 | (-) 4278 | -0.019840 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9901 Printed all single excitations greater than 0.199305 Printed all double excitations greater than 0.016663 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.1543 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2264 % Double Excitation Contribution (+/-): 0.2352 % / 0.5385 % ||T1||/||T2|| : 11.3253 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 | | 0.702859 | | 3 7 | 1 1 | 63 | | -0.702859 | +-----------------------------------------------------------------------------+ | 3 6 7 6 | 7 1 1 1 | 69 55 | (-) 3795 | -0.020404 | | 3 7 7 7 | 7 1 1 1 | 69 62 | (-) 4278 | 0.020404 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9944 Printed all single excitations greater than 0.199225 Printed all double excitations greater than 0.017591 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 31.5014 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9044 % Double Excitation Contribution (+/-): 0.3913 % / 0.7043 % ||T1||/||T2|| : 9.5014 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 1 | 1 2 | 15 | | 0.957629 | +-----------------------------------------------------------------------------+ | 7 1 3 1 | 6 2 1 2 | 41 15 | (+) 1007 | 0.027729 | | 7 1 3 1 | 6 2 1 2 | 41 15 | (-) 1007 | -0.030879 | | 1 1 5 1 | 6 2 1 2 | 48 15 | (+) 1014 | 0.027729 | | 1 1 5 1 | 6 2 1 2 | 48 15 | (-) 1014 | -0.030879 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9594 Printed all single excitations greater than 0.198901 Printed all double excitations greater than 0.020934 ******************************************************************************* -------------------------- Symmetry class Nr.: 6 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 11448 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 39 Start vector guessed from diagonal ... selected element no. 40 Start vector guessed from diagonal ... selected element no. 15 SYMMETRY CLASS NR. 6 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5972091928 16.2508887977 2 0.7370269226 20.0555227647 3 1.3479894026 36.6806575438 Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -197.512280576578121 @@ 6 2 -197.372462846702433 @@ 6 3 -196.761500366777767 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.2509 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.5216 % Double Excitation Contribution : 2.4784 % ||T1||/||T2|| : 6.2729 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 | | 0.975809 | +-----------------------------------------------------------------------------+ | 5 5 2 5 | 5 9 1 1 | 19 49 | 6337 | -0.036304 | | 5 5 2 5 | 12 9 1 1 | 26 49 | 6344 | -0.032204 | | 1 5 6 5 | 9 9 1 1 | 47 49 | 6365 | 0.059580 | | 4 5 7 5 | 3 9 1 1 | 54 49 | 6372 | 0.048649 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9800 Printed all single excitations greater than 0.197506 Printed all double excitations greater than 0.031486 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 20.0555 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.1655 % Double Excitation Contribution : 2.8345 % ||T1||/||T2|| : 5.8549 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 | | 0.972936 | +-----------------------------------------------------------------------------+ | 6 5 1 5 | 7 11 1 1 | 7 51 | 6433 | 0.070968 | | 6 5 1 5 | 7 11 2 1 | 14 51 | 6440 | 0.059334 | | 5 5 2 5 | 7 10 1 1 | 21 50 | 6393 | 0.036446 | | 2 5 5 5 | 2 10 1 1 | 33 50 | 6405 | -0.036871 | | 1 5 6 5 | 9 10 1 1 | 47 50 | 6419 | -0.033940 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9793 Printed all single excitations greater than 0.197145 Printed all double excitations greater than 0.033672 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 36.6807 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.8465 % Double Excitation Contribution : 5.1535 % ||T1||/||T2|| : 4.2900 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 2 | 1 1 | 15 | | 0.967262 | +-----------------------------------------------------------------------------+ | 6 1 2 2 | 4 9 1 1 | 32 23 | 1550 | 0.047693 | | 5 5 1 6 | 5 13 1 1 | 5 50 | 3386 | -0.049259 | | 7 5 3 6 | 6 7 1 1 | 41 44 | 3008 | -0.062087 | | 6 1 1 1 | 7 6 1 2 | 7 19 | 4705 | -0.046613 | | 5 1 2 1 | 7 6 1 2 | 21 19 | 4719 | -0.047624 | | 2 1 5 1 | 4 6 1 2 | 35 19 | 4733 | 0.081745 | | 1 1 6 1 | 4 6 1 2 | 42 19 | 4740 | 0.071915 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9800 Printed all single excitations greater than 0.194778 Printed all double excitations greater than 0.045403 ******************************************************************************* -------------------------- Symmetry class Nr.: 6 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 22842 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 39 Start vector guessed from diagonal ... selected element no. 40 Start vector guessed from diagonal ... selected element no. 15 SYMMETRY CLASS NR. 6 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5772677336 15.7082540905 2 0.7270984368 19.7853549226 3 1.3360618226 36.3560915835 Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -197.532222035749413 @@ 6 2 -197.382391332516875 @@ 6 3 -196.773427946712587 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.7083 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1917 % Double Excitation Contribution (+/-): 0.2589 % / 0.5494 % ||T1||/||T2|| : 11.0775 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 | | 0.989714 | +-----------------------------------------------------------------------------+ | 1 5 6 5 | 9 9 1 1 | 47 49 | (-) 6365 | -0.027262 | | 4 5 7 5 | 3 9 1 1 | 54 49 | (+) 6372 | 0.020996 | | 4 5 7 5 | 3 9 1 1 | 54 49 | (-) 6372 | -0.024353 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9906 Printed all single excitations greater than 0.199190 Printed all double excitations greater than 0.017982 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.7854 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0825 % Double Excitation Contribution (+/-): 0.2811 % / 0.6364 % ||T1||/||T2|| : 10.3921 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 | | 0.988865 | +-----------------------------------------------------------------------------+ | 6 5 1 5 | 7 11 1 1 | 7 51 | (-) 6433 | -0.032649 | | 6 5 1 5 | 7 11 2 1 | 14 51 | (+) 6440 | 0.026176 | | 6 5 1 5 | 7 11 2 1 | 14 51 | (-) 6440 | -0.029851 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9902 Printed all single excitations greater than 0.199080 Printed all double excitations greater than 0.019157 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 36.3561 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2129 % Double Excitation Contribution (+/-): 0.5650 % / 1.2221 % ||T1||/||T2|| : 7.4132 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 2 | 1 1 | 15 | | 0.973130 | +-----------------------------------------------------------------------------+ | 7 5 3 6 | 6 7 1 1 | 41 44 | (-) 3008 | -0.028751 | | 2 1 5 1 | 4 6 1 2 | 35 19 | (-) 4733 | -0.040099 | | 1 1 6 1 | 4 6 1 2 | 42 19 | (+) 4740 | 0.032829 | | 1 1 6 1 | 4 6 1 2 | 42 19 | (-) 4740 | -0.035643 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9756 Printed all single excitations greater than 0.198205 Printed all double excitations greater than 0.026737 ******************************************************************************* -------------------------- Symmetry class Nr.: 7 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 11448 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 42 Start vector guessed from diagonal ... selected element no. 43 Start vector guessed from diagonal ... selected element no. 18 SYMMETRY CLASS NR. 7 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5972091928 16.2508887977 2 0.7370269226 20.0555227647 3 1.3479894026 36.6806575438 Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -197.512280576578149 @@ 7 2 -197.372462846702462 @@ 7 3 -196.761500366777767 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.2509 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.5216 % Double Excitation Contribution : 2.4784 % ||T1||/||T2|| : 6.2729 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 | | 0.975809 | +-----------------------------------------------------------------------------+ | 7 5 1 5 | 7 13 1 1 | 7 53 | 8539 | -0.032204 | | 7 5 1 5 | 7 13 2 1 | 14 53 | 8546 | -0.036304 | | 3 5 5 5 | 4 13 1 1 | 35 53 | 8567 | 0.048649 | | 1 5 7 5 | 1 13 1 1 | 42 53 | 8574 | 0.059580 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9800 Printed all single excitations greater than 0.197506 Printed all double excitations greater than 0.031486 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 20.0555 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.1655 % Double Excitation Contribution : 2.8345 % ||T1||/||T2|| : 5.8549 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 | | 0.972936 | +-----------------------------------------------------------------------------+ | 7 5 1 5 | 2 14 2 1 | 9 54 | 8595 | 0.036446 | | 5 5 3 5 | 11 14 1 1 | 28 54 | 8614 | -0.036871 | | 3 5 5 5 | 4 14 1 1 | 35 54 | 8621 | -0.033940 | | 1 5 7 5 | 8 14 1 1 | 49 54 | 8635 | 0.059334 | | 7 6 1 6 | 2 1 1 1 | 2 55 | 8642 | 0.070968 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9793 Printed all single excitations greater than 0.197145 Printed all double excitations greater than 0.033672 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 36.6807 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.8465 % Double Excitation Contribution : 5.1535 % ||T1||/||T2|| : 4.2900 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 3 | 1 1 | 18 | | 0.967262 | +-----------------------------------------------------------------------------+ | 3 1 7 3 | 6 11 1 1 | 68 28 | 1931 | 0.047693 | | 5 5 1 7 | 8 10 1 1 | 8 50 | 3389 | -0.062087 | | 1 5 5 7 | 2 4 1 1 | 44 44 | 3011 | -0.049259 | | 7 1 1 1 | 2 10 1 2 | 2 23 | 6914 | -0.046613 | | 7 1 1 1 | 2 10 2 2 | 9 23 | 6921 | -0.047624 | | 5 1 3 1 | 6 10 1 2 | 23 23 | 6935 | 0.071915 | | 5 1 3 1 | 13 10 1 2 | 30 23 | 6942 | 0.081745 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9800 Printed all single excitations greater than 0.194778 Printed all double excitations greater than 0.045403 ******************************************************************************* -------------------------- Symmetry class Nr.: 7 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 22842 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 42 Start vector guessed from diagonal ... selected element no. 43 Start vector guessed from diagonal ... selected element no. 18 SYMMETRY CLASS NR. 7 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5772677336 15.7082540905 2 0.7270984368 19.7853549226 3 1.3360618226 36.3560915835 Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -197.532222035749442 @@ 7 2 -197.382391332516903 @@ 7 3 -196.773427946712587 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.7083 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1917 % Double Excitation Contribution (+/-): 0.2589 % / 0.5494 % ||T1||/||T2|| : 11.0775 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 | | 0.989714 | +-----------------------------------------------------------------------------+ | 2 7 5 6 | 2 4 1 1 | 33 27 | (+) 5163 | -0.020996 | | 3 5 5 5 | 4 13 1 1 | 35 53 | (-) 8567 | -0.024353 | | 1 5 7 5 | 1 13 1 1 | 42 53 | (-) 8574 | -0.027262 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9906 Printed all single excitations greater than 0.199190 Printed all double excitations greater than 0.017982 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.7854 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0825 % Double Excitation Contribution (+/-): 0.2811 % / 0.6364 % ||T1||/||T2|| : 10.3921 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 | | 0.988865 | +-----------------------------------------------------------------------------+ | 5 7 2 6 | 2 5 1 1 | 16 28 | (+) 5200 | -0.026176 | | 1 5 7 5 | 8 14 1 1 | 49 54 | (-) 8635 | -0.029851 | | 7 6 1 6 | 2 1 1 1 | 2 55 | (-) 8642 | -0.032649 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9902 Printed all single excitations greater than 0.199080 Printed all double excitations greater than 0.019157 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 36.3561 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2129 % Double Excitation Contribution (+/-): 0.5650 % / 1.2221 % ||T1||/||T2|| : 7.4132 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 3 | 1 1 | 18 | | 0.973130 | +-----------------------------------------------------------------------------+ | 5 5 1 7 | 8 10 1 1 | 8 50 | (-) 3389 | -0.028751 | | 5 1 3 1 | 6 10 1 2 | 23 23 | (+) 6935 | 0.032829 | | 5 1 3 1 | 6 10 1 2 | 23 23 | (-) 6935 | -0.035643 | | 5 1 3 1 | 13 10 1 2 | 30 23 | (-) 6942 | -0.040099 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9756 Printed all single excitations greater than 0.198205 Printed all double excitations greater than 0.026737 ******************************************************************************* -------------------------- 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 0.6469131974 17.6034035658 2 0.6506627903 17.7054351770 3 1.6991046642 46.2349898296 Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -197.462576571900343 @@ 8 2 -197.458826979066629 @@ 8 3 -196.410385105162305 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 17.6034 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.6197 % Double Excitation Contribution : 2.3803 % ||T1||/||T2|| : 6.4041 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 | | 0.697793 | | 3 6 | 1 1 | 24 | | 0.697804 | +-----------------------------------------------------------------------------+ | 3 5 6 5 | 5 4 1 1 | 28 44 | 10004 | 0.041749 | | 2 5 7 5 | 5 4 1 1 | 35 44 | 10011 | 0.037880 | | 4 6 5 6 | 3 3 1 1 | 23 57 | 10480 | 0.037879 | | 3 6 6 6 | 7 3 1 1 | 30 57 | 10487 | 0.041748 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9901 Printed all single excitations greater than 0.197605 Printed all double excitations greater than 0.030856 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.7054 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.6810 % Double Excitation Contribution : 2.3190 % ||T1||/||T2|| : 6.4901 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 | | 0.697900 | | 3 6 | 1 1 | 24 | | -0.697900 | +-----------------------------------------------------------------------------+ | 3 5 6 5 | 5 4 1 1 | 28 44 | 10004 | -0.041672 | | 2 5 7 5 | 5 4 1 1 | 35 44 | 10011 | -0.036207 | | 4 6 5 6 | 3 3 1 1 | 23 57 | 10480 | 0.036206 | | 3 6 6 6 | 7 3 1 1 | 30 57 | 10487 | 0.041672 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9901 Printed all single excitations greater than 0.197667 Printed all double excitations greater than 0.030457 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 46.2350 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.7294 % Double Excitation Contribution : 4.2706 % ||T1||/||T2|| : 4.7345 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 3 | 1 1 | 14 | | 0.690827 | | 7 2 | 1 1 | 7 | | 0.691064 | +-----------------------------------------------------------------------------+ | 2 7 6 6 | 3 7 1 1 | 58 30 | 2059 | -0.041486 | | 1 6 5 7 | 6 4 1 1 | 48 34 | 2325 | -0.041457 | | 6 1 3 1 | 6 13 1 1 | 19 13 | 8848 | 0.048944 | | 6 1 3 1 | 1 13 1 2 | 14 26 | 9324 | 0.043879 | | 4 1 5 1 | 1 13 1 2 | 21 26 | 9331 | 0.048927 | | 3 1 6 1 | 3 13 1 1 | 26 13 | 8855 | 0.043896 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9833 Printed all single excitations greater than 0.195683 Printed all double excitations greater than 0.041331 ******************************************************************************* -------------------------- 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 0.6304075369 17.1542616960 2 0.6526534766 17.7596045069 3 1.6846462185 45.8415555105 Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -197.479082232408729 @@ 8 2 -197.456836292759220 @@ 8 3 -196.424843550792758 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 17.1543 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2264 % Double Excitation Contribution (+/-): 0.2352 % / 0.5384 % ||T1||/||T2|| : 11.3253 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 | | 0.702859 | | 3 6 | 1 1 | 24 | | 0.702859 | +-----------------------------------------------------------------------------+ | 3 5 6 5 | 5 4 1 1 | 28 44 | (-) 10004 | -0.019861 | | 2 5 7 5 | 5 4 1 1 | 35 44 | (-) 10011 | -0.017922 | | 4 6 5 6 | 3 3 1 1 | 23 57 | (-) 10480 | -0.017922 | | 3 6 6 6 | 7 3 1 1 | 30 57 | (-) 10487 | -0.019861 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9947 Printed all single excitations greater than 0.199225 Printed all double excitations greater than 0.017591 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.7596 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1729 % Double Excitation Contribution (+/-): 0.2503 % / 0.5768 % ||T1||/||T2|| : 10.9501 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 | | -0.703231 | | 3 6 | 1 1 | 24 | | 0.703231 | +-----------------------------------------------------------------------------+ | 3 5 6 5 | 5 4 1 1 | 28 44 | (-) 10004 | -0.020224 | | 2 5 7 5 | 5 4 1 1 | 35 44 | (-) 10011 | -0.019062 | | 4 6 5 6 | 3 3 1 1 | 23 57 | (-) 10480 | 0.019062 | | 3 6 6 6 | 7 3 1 1 | 30 57 | (-) 10487 | 0.020224 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9953 Printed all single excitations greater than 0.199171 Printed all double excitations greater than 0.018189 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 45.8416 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6196 % Double Excitation Contribution (+/-): 0.3905 % / 0.9899 % ||T1||/||T2|| : 8.4523 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 3 | 1 1 | 14 | | 0.700690 | | 7 2 | 1 1 | 7 | | 0.700690 | +-----------------------------------------------------------------------------+ | 5 4 1 1 | 10 1 2 1 | 24 1 | (-) 24 | -0.004702 | | 6 4 2 1 | 3 1 1 1 | 31 1 | (-) 31 | -0.004702 | | 6 4 2 1 | 1 2 1 1 | 29 2 | (-) 98 | -0.010316 | | 7 4 3 1 | 1 2 1 1 | 36 2 | (-) 105 | -0.010316 | | 5 3 1 2 | 13 3 2 1 | 27 9 | (+) 579 | -0.011438 | | 5 3 1 2 | 13 3 2 1 | 27 9 | (-) 579 | -0.010779 | | 5 3 1 2 | 2 4 1 1 | 2 10 | (+) 623 | 0.011536 | | 5 3 1 2 | 2 4 1 1 | 2 10 | (-) 623 | 0.010369 | | 5 3 1 2 | 7 5 1 1 | 7 11 | (+) 697 | 0.004925 | | 5 3 1 2 | 7 5 1 1 | 7 11 | (-) 697 | 0.005603 | | 6 3 2 2 | 6 3 1 1 | 34 9 | (+) 586 | -0.011438 | | 6 3 2 2 | 6 3 1 1 | 34 9 | (-) 586 | -0.010779 | | 3 3 7 2 | 2 3 1 1 | 64 9 | (+) 616 | 0.011536 | | 3 3 7 2 | 2 3 1 1 | 64 9 | (-) 616 | 0.010369 | | 3 3 7 2 | 7 4 1 1 | 69 10 | (+) 690 | 0.004925 | | 3 3 7 2 | 7 4 1 1 | 69 10 | (-) 690 | 0.005603 | | 5 2 1 3 | 11 3 2 1 | 25 16 | (+) 1060 | -0.006384 | | 5 2 1 3 | 11 3 2 1 | 25 16 | (-) 1060 | 0.014007 | | 5 2 1 3 | 8 7 1 1 | 8 20 | (-) 1319 | 0.010838 | | 5 2 1 3 | 1 7 2 1 | 15 20 | (-) 1326 | 0.014007 | | 6 2 2 3 | 4 3 1 1 | 32 16 | (-) 1067 | 0.010838 | | 2 2 6 3 | 5 6 1 1 | 60 19 | (+) 1302 | 0.014529 | | 2 2 6 3 | 7 6 1 1 | 62 19 | (+) 1304 | 0.005406 | | 2 8 6 5 | 5 3 1 1 | 60 23 | (+) 1578 | -0.011871 | | 2 8 6 5 | 5 3 1 1 | 60 23 | (-) 1578 | -0.014484 | | 3 8 7 5 | 5 3 1 1 | 67 23 | (+) 1585 | -0.011871 | | 3 8 7 5 | 5 3 1 1 | 67 23 | (-) 1585 | -0.014484 | | 2 7 6 6 | 3 7 1 1 | 58 30 | (-) 2059 | -0.020833 | | 3 7 7 6 | 3 7 1 1 | 65 30 | (+) 2066 | -0.016318 | | 3 7 7 6 | 3 7 1 1 | 65 30 | (-) 2066 | -0.016655 | | 5 6 1 7 | 9 1 1 1 | 9 31 | (-) 2079 | 0.005633 | | 5 6 1 7 | 2 1 2 1 | 16 31 | (+) 2086 | 0.005330 | | 5 6 1 7 | 2 1 2 1 | 16 31 | (-) 2086 | 0.006349 | | 5 6 1 7 | 12 1 2 1 | 26 31 | (-) 2096 | 0.014748 | | 5 6 1 7 | 1 2 1 1 | 1 32 | (+) 2140 | -0.004916 | | 5 6 1 7 | 1 2 1 1 | 1 32 | (-) 2140 | -0.005365 | | 5 6 1 7 | 9 5 1 1 | 9 35 | (-) 2355 | 0.012637 | | 5 6 1 7 | 2 5 2 1 | 16 35 | (-) 2362 | 0.014748 | | 6 6 2 7 | 5 1 1 1 | 33 31 | (+) 2103 | 0.011643 | | 6 6 2 7 | 5 1 1 1 | 33 31 | (-) 2103 | 0.012637 | | 7 6 3 7 | 6 4 1 1 | 41 34 | (-) 2318 | -0.016655 | | 1 6 5 7 | 6 4 1 1 | 48 34 | (-) 2325 | -0.020833 | | 1 6 5 7 | 4 5 1 1 | 46 35 | (-) 2392 | -0.005365 | | 1 6 5 7 | 11 5 1 1 | 53 35 | (-) 2399 | -0.006006 | | 2 6 6 7 | 6 4 1 1 | 61 34 | (+) 2338 | 0.005330 | | 2 6 6 7 | 6 4 1 1 | 61 34 | (-) 2338 | 0.006349 | | 3 6 7 7 | 1 1 1 1 | 63 31 | (-) 2133 | -0.006006 | | 3 6 7 7 | 6 4 1 1 | 68 34 | (+) 2345 | 0.005435 | | 3 6 7 7 | 6 4 1 1 | 68 34 | (-) 2345 | 0.005633 | | 5 3 2 1 | 1 1 1 1 | 15 1 | (-) 2568 | -0.005827 | | 5 3 2 1 | 6 1 1 1 | 20 1 | (-) 2573 | -0.005245 | | 1 3 6 1 | 5 1 1 1 | 43 1 | (-) 2596 | 0.005809 | | 8 4 3 2 | 3 1 1 1 | 31 15 | (+) 3340 | 0.007098 | | 8 2 2 1 | 3 1 1 1 | 17 1 | (-) 5486 | 0.005245 | | 5 2 3 1 | 11 1 1 1 | 28 1 | (-) 5497 | -0.005827 | | 4 2 6 1 | 2 1 1 1 | 40 1 | (-) 5509 | 0.005809 | | 5 1 3 2 | 14 4 1 1 | 31 18 | (+) 6418 | 0.007098 | | 8 1 1 1 | 2 13 2 1 | 5 13 | (-) 8834 | 0.009857 | | 8 1 1 1 | 2 13 1 2 | 2 26 | (-) 9312 | 0.006045 | | 7 1 2 1 | 1 13 1 1 | 7 13 | (-) 8836 | 0.006045 | | 7 1 2 1 | 4 12 1 2 | 10 25 | (+) 9283 | -0.006418 | | 7 1 2 1 | 4 12 1 2 | 10 25 | (-) 9283 | 0.007203 | | 7 1 2 1 | 5 12 1 2 | 11 25 | (+) 9284 | 0.008117 | | 7 1 2 1 | 5 12 1 2 | 11 25 | (-) 9284 | -0.010683 | | 6 1 3 1 | 2 12 1 1 | 15 12 | (+) 8807 | -0.006418 | | 6 1 3 1 | 2 12 1 1 | 15 12 | (-) 8807 | 0.007203 | | 6 1 3 1 | 3 12 1 1 | 16 12 | (+) 8808 | 0.008117 | | 6 1 3 1 | 3 12 1 1 | 16 12 | (-) 8808 | -0.010683 | | 6 1 3 1 | 6 13 1 1 | 19 13 | (-) 8848 | -0.021425 | | 6 1 3 1 | 7 13 1 1 | 20 13 | (-) 8849 | 0.006082 | | 6 1 3 1 | 1 13 1 2 | 14 26 | (-) 9324 | -0.018882 | | 6 1 3 1 | 2 13 1 2 | 15 26 | (+) 9325 | -0.007543 | | 6 1 3 1 | 2 13 1 2 | 15 26 | (-) 9325 | 0.004996 | | 4 1 5 1 | 3 12 1 2 | 23 25 | (+) 9296 | -0.014529 | | 4 1 5 1 | 3 12 1 2 | 23 25 | (-) 9296 | 0.012656 | | 4 1 5 1 | 1 13 1 2 | 21 26 | (+) 9331 | 0.006384 | | 4 1 5 1 | 1 13 1 2 | 21 26 | (-) 9331 | -0.021425 | | 4 1 5 1 | 2 13 1 2 | 22 26 | (-) 9332 | 0.006082 | | 3 1 6 1 | 5 12 1 1 | 28 12 | (-) 8820 | 0.014116 | | 3 1 6 1 | 3 13 1 1 | 26 13 | (-) 8855 | -0.018882 | | 3 1 6 1 | 4 13 1 1 | 27 13 | (+) 8856 | -0.007543 | | 3 1 6 1 | 4 13 1 1 | 27 13 | (-) 8856 | 0.004996 | | 3 1 6 1 | 2 12 1 2 | 25 25 | (+) 9298 | -0.005406 | | 3 1 6 1 | 7 12 1 2 | 30 25 | (-) 9303 | 0.014116 | | 2 1 7 1 | 5 12 1 1 | 35 12 | (-) 8827 | 0.012656 | | 2 1 7 1 | 7 12 1 2 | 37 25 | (-) 9310 | 0.009857 | | 8 5 1 5 | 1 4 1 1 | 1 44 | (+) 9977 | -0.005435 | | 4 5 5 5 | 3 8 1 1 | 23 48 | (+) 10147 | 0.004916 | | 3 5 6 5 | 6 6 1 1 | 29 46 | (+) 10079 | -0.011643 | | 2 5 7 5 | 5 4 1 1 | 35 44 | (+) 10011 | 0.016318 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9961 Printed all single excitations greater than 0.198615 Printed all double excitations greater than 0.004700 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 : -198.1094897693299970 Iter. 1: Coupled cluster CCSD energy : -198.1094806274758184 Iter. 2: Coupled cluster CCSD energy : -198.1134522347568634 Iter. 3: Coupled cluster CCSD energy : -198.1136840883919774 Iter. 4: Coupled cluster CCSD energy : -198.1136753096544965 Iter. 5: Coupled cluster CCSD energy : -198.1136861307462596 Iter. 6: Coupled cluster CCSD energy : -198.1136858743014670 Iter. 7: Coupled cluster CCSD energy : -198.1136857862643978 Iter. 8: Coupled cluster CCSD energy : -198.1136857553430275 Iter. 9: Coupled cluster CCSD energy : -198.1136857494002470 CCSD energy converged to within 0.10D-07 is -198.113685749400 Final 2-norm of the CC vector function: 1.74579679D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -197.6343914069 Total RSTAR energy: -198.1094897693 Total CCSD energy: -198.1136857494 +--------------------------------------------+ ! 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 0.9246288021 25.1604295850 2 1.0425046977 28.3679958690 3 1.2860122109 34.9941723702 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -197.189056947318818 @@ 1 2 -197.071181051731458 @@ 1 3 -196.827673538475523 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 25.1604 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7874 % Double Excitation Contribution : 2.2126 % ||T1||/||T2|| : 6.6479 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 | | -0.696932 | | 7 7 | 1 1 | 62 | | 0.696932 | +-----------------------------------------------------------------------------+ | 6 6 6 6 | 1 1 1 1 | 55 55 | 1540 | -0.047532 | | 7 7 7 7 | 1 1 1 1 | 62 62 | 1953 | 0.047532 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9879 Printed all single excitations greater than 0.197775 Printed all double excitations greater than 0.029750 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 28.3680 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.3066 % Double Excitation Contribution : 2.6934 % ||T1||/||T2|| : 6.0106 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 | | 0.665893 | | 7 7 | 1 1 | 62 | | 0.665893 | +-----------------------------------------------------------------------------+ | 6 6 6 6 | 1 1 1 1 | 55 55 | 1540 | 0.045616 | | 7 6 7 6 | 1 1 1 1 | 62 55 | 1946 | 0.064490 | | 7 7 7 7 | 1 1 1 1 | 62 62 | 1953 | 0.045616 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9461 Printed all single excitations greater than 0.197288 Printed all double excitations greater than 0.032823 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 34.9942 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.4499 % Double Excitation Contribution : 3.5501 % ||T1||/||T2|| : 5.2123 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 | | 0.939885 | | 1 1 | 2 2 | 15 | | 0.241483 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 2 | 14 14 | 105 | -0.039763 | | 6 1 6 1 | 1 1 1 2 | 55 14 | 1499 | 0.047916 | | 7 1 7 1 | 1 1 1 2 | 62 14 | 1905 | 0.047916 | | 2 1 6 5 | 2 1 1 1 | 57 43 | 7658 | 0.039715 | | 3 1 7 5 | 2 1 1 1 | 64 43 | 8078 | 0.039715 | | 1 1 6 6 | 1 1 1 1 | 39 39 | 9214 | -0.039374 | | 1 1 7 7 | 1 1 1 1 | 42 42 | 10822 | -0.039374 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9768 Printed all single excitations greater than 0.196418 Printed all double excitations greater than 0.037683 -------------------------- 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 0.8614939891 23.4424439320 2 0.8974530816 24.4209406147 3 1.2045666802 32.7779267416 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -197.252191760299127 @@ 1 2 -197.216232667768793 @@ 1 3 -196.909119069192769 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 23.4424 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4200 % Double Excitation Contribution (+/-): 0.2801 % / 0.2999 % ||T1||/||T2|| : 13.0930 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 | | 0.688081 | | 7 7 | 1 1 | 62 | | 0.688081 | +-----------------------------------------------------------------------------+ | 7 6 7 6 | 1 1 1 1 | 62 55 | (+) 1946 | 0.028832 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9735 Printed all single excitations greater than 0.199419 Printed all double excitations greater than 0.015231 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 24.4209 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2839 % Double Excitation Contribution (+/-): 0.1726 % / 0.5435 % ||T1||/||T2|| : 11.7746 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 | | 0.699702 | | 7 7 | 1 1 | 62 | | -0.699702 | +-----------------------------------------------------------------------------+ | 7 6 7 6 | 1 1 1 1 | 62 55 | (-) 1946 | 0.035740 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9902 Printed all single excitations greater than 0.199283 Printed all double excitations greater than 0.016925 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 32.7779 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0512 % Double Excitation Contribution (+/-): 0.2541 % / 0.6946 % ||T1||/||T2|| : 10.2177 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 | | 0.921696 | | 5 5 | 1 1 | 41 | | 0.274260 | +-----------------------------------------------------------------------------+ | 6 1 6 1 | 1 1 1 2 | 55 14 | (-) 1499 | 0.023900 | | 7 1 7 1 | 1 1 1 2 | 62 14 | (-) 1905 | 0.023900 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9622 Printed all single excitations greater than 0.199049 Printed all double excitations greater than 0.019481 ******************************************************************************* -------------------------- 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 0.5755741565 15.6621695152 2 1.2475147058 33.9466019682 3 1.2944451902 35.2236454087 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -197.538111592852033 @@ 2 2 -196.866171043559660 @@ 2 3 -196.819240559222777 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.6622 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9386 % Double Excitation Contribution : 3.0614 % ||T1||/||T2|| : 5.6271 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 | | 0.981322 | +-----------------------------------------------------------------------------+ | 2 5 1 5 | 5 8 1 1 | 5 48 | 2543 | -0.037891 | | 1 5 2 5 | 5 8 1 1 | 19 48 | 2557 | -0.051031 | | 6 5 5 5 | 3 8 1 1 | 33 48 | 2571 | 0.077400 | | 5 5 6 5 | 10 7 1 1 | 47 47 | 2531 | 0.036988 | | 5 5 6 5 | 3 8 1 1 | 40 48 | 2578 | 0.060455 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9890 Printed all single excitations greater than 0.196915 Printed all double excitations greater than 0.034994 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 33.9466 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.1959 % Double Excitation Contribution : 2.8041 % ||T1||/||T2|| : 5.8874 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 | | 0.900613 | | 5 6 | 3 1 | 40 | | -0.317113 | +-----------------------------------------------------------------------------+ | 5 5 6 5 | 10 9 1 1 | 47 49 | 2639 | 0.054538 | | 2 1 5 5 | 1 8 1 1 | 32 50 | 8348 | -0.048087 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9576 Printed all single excitations greater than 0.197176 Printed all double excitations greater than 0.033491 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 35.2236 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.3841 % Double Excitation Contribution : 3.6159 % ||T1||/||T2|| : 5.1629 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 | | 0.960859 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 4 10 1 1 | 4 10 | 490 | -0.056368 | | 5 1 6 1 | 8 10 1 1 | 45 10 | 531 | 0.051728 | | 8 1 7 1 | 1 10 1 1 | 52 10 | 538 | 0.045815 | | 2 7 5 3 | 5 6 1 1 | 36 41 | 7866 | 0.038449 | | 1 7 6 3 | 5 6 1 1 | 43 41 | 7873 | 0.038791 | | 2 1 5 5 | 1 8 1 1 | 32 50 | 8348 | -0.046935 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9677 Printed all single excitations greater than 0.196351 Printed all double excitations greater than 0.038031 ******************************************************************************* -------------------------- 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 0.5541838584 15.0801098927 2 1.1919589839 32.4348538730 3 1.2778062608 34.7708771083 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -197.559501891042402 @@ 2 2 -196.921726765514393 @@ 2 3 -196.835879488610090 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.0801 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0680 % Double Excitation Contribution (+/-): 0.2519 % / 0.6800 % ||T1||/||T2|| : 10.3102 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 | | 0.988573 | +-----------------------------------------------------------------------------+ | 6 5 5 5 | 3 8 1 1 | 33 48 | (-) 2571 | -0.036160 | | 5 5 6 5 | 3 8 1 1 | 40 48 | (+) 2578 | 0.025296 | | 5 5 6 5 | 3 8 1 1 | 40 48 | (-) 2578 | -0.030635 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9900 Printed all single excitations greater than 0.199066 Printed all double excitations greater than 0.019308 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 32.4349 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2783 % Double Excitation Contribution (+/-): 0.1732 % / 0.5485 % ||T1||/||T2|| : 11.7287 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 | | 0.281729 | | 2 1 | 1 2 | 8 | | 0.234050 | | 5 6 | 2 1 | 39 | | 0.853294 | | 5 6 | 3 1 | 40 | | -0.346585 | +-----------------------------------------------------------------------------+ | 5 5 6 5 | 10 9 1 1 | 47 49 | (-) 2639 | -0.018676 | | 1 1 6 5 | 1 8 1 1 | 39 50 | (-) 8355 | 0.017155 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9915 Printed all single excitations greater than 0.199277 Printed all double excitations greater than 0.016991 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 34.7709 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9862 % Double Excitation Contribution (+/-): 0.2278 % / 0.7860 % ||T1||/||T2|| : 9.8813 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 | | 0.928504 | | 5 6 | 2 1 | 39 | | -0.231204 | +-----------------------------------------------------------------------------+ | 5 1 6 1 | 8 10 1 1 | 45 10 | (-) 531 | -0.025385 | | 8 1 7 1 | 1 10 1 1 | 52 10 | (-) 538 | -0.022575 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9575 Printed all single excitations greater than 0.198984 Printed all double excitations greater than 0.020137 ******************************************************************************* -------------------------- 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 0.5755741565 15.6621695152 2 1.2475147058 33.9466019682 3 1.2944451902 35.2236454087 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -197.538111592852061 @@ 3 2 -196.866171043559660 @@ 3 3 -196.819240559222777 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.6622 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9386 % Double Excitation Contribution : 3.0614 % ||T1||/||T2|| : 5.6271 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 | | 0.981322 | +-----------------------------------------------------------------------------+ | 3 5 1 5 | 7 12 1 1 | 7 52 | 2761 | -0.051031 | | 1 5 3 5 | 4 12 1 1 | 21 52 | 2775 | 0.060455 | | 1 5 3 5 | 11 12 1 1 | 28 52 | 2782 | 0.077400 | | 7 5 5 5 | 5 11 1 1 | 35 51 | 2735 | 0.036988 | | 5 5 7 5 | 14 11 1 1 | 54 51 | 2754 | -0.037891 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9890 Printed all single excitations greater than 0.196915 Printed all double excitations greater than 0.034994 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 33.9466 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.1959 % Double Excitation Contribution : 2.8041 % ||T1||/||T2|| : 5.8874 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 | | 0.900613 | | 5 7 | 3 1 | 43 | | -0.317113 | +-----------------------------------------------------------------------------+ | 5 5 7 5 | 2 13 1 1 | 42 53 | 2850 | 0.054538 | | 5 1 3 5 | 13 12 1 1 | 30 54 | 8562 | -0.048087 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9576 Printed all single excitations greater than 0.197176 Printed all double excitations greater than 0.033491 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 35.2236 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.3841 % Double Excitation Contribution : 3.6159 % ||T1||/||T2|| : 5.1629 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 | | 0.960859 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 4 10 1 1 | 4 10 | 490 | -0.056368 | | 5 1 7 1 | 5 10 1 1 | 45 10 | 531 | 0.045815 | | 5 1 7 1 | 12 10 1 1 | 52 10 | 538 | 0.051728 | | 3 7 5 3 | 5 6 1 1 | 36 41 | 7866 | 0.038791 | | 1 7 7 3 | 2 6 1 1 | 43 41 | 7873 | 0.038449 | | 5 1 3 5 | 13 12 1 1 | 30 54 | 8562 | -0.046935 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9677 Printed all single excitations greater than 0.196351 Printed all double excitations greater than 0.038031 ******************************************************************************* -------------------------- 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 0.5541838584 15.0801098927 2 1.1919589839 32.4348538730 3 1.2778062608 34.7708771083 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -197.559501891042402 @@ 3 2 -196.921726765514393 @@ 3 3 -196.835879488610118 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.0801 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0680 % Double Excitation Contribution (+/-): 0.2519 % / 0.6800 % ||T1||/||T2|| : 10.3102 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 | | 0.988573 | +-----------------------------------------------------------------------------+ | 1 5 3 5 | 4 12 1 1 | 21 52 | (-) 2775 | -0.030635 | | 1 5 3 5 | 11 12 1 1 | 28 52 | (-) 2782 | -0.036160 | | 7 5 6 6 | 7 8 1 1 | 30 45 | (+) 5330 | -0.025296 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9900 Printed all single excitations greater than 0.199066 Printed all double excitations greater than 0.019308 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 32.4349 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2783 % Double Excitation Contribution (+/-): 0.1732 % / 0.5485 % ||T1||/||T2|| : 11.7287 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 | | 0.281729 | | 3 1 | 1 2 | 8 | | 0.234050 | | 5 7 | 2 1 | 42 | | 0.853294 | | 5 7 | 3 1 | 43 | | -0.346585 | +-----------------------------------------------------------------------------+ | 5 5 7 5 | 2 13 1 1 | 42 53 | (-) 2850 | -0.018676 | | 5 1 3 5 | 6 12 1 1 | 23 54 | (-) 8555 | 0.017155 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9915 Printed all single excitations greater than 0.199277 Printed all double excitations greater than 0.016991 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 34.7709 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9862 % Double Excitation Contribution (+/-): 0.2278 % / 0.7860 % ||T1||/||T2|| : 9.8813 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 | | 0.928504 | | 5 7 | 2 1 | 42 | | -0.231204 | +-----------------------------------------------------------------------------+ | 5 1 7 1 | 5 10 1 1 | 45 10 | (-) 531 | -0.022575 | | 5 1 7 1 | 12 10 1 1 | 52 10 | (-) 538 | -0.025385 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9575 Printed all single excitations greater than 0.198984 Printed all double excitations greater than 0.020137 ******************************************************************************* -------------------------- 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 0.9203460738 25.0438906192 2 0.9246286663 25.1604258913 3 1.4134280985 38.4613350422 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -197.193339675639947 @@ 4 2 -197.189057083059936 @@ 4 3 -196.700257650870668 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 25.0439 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.5140 % Double Excitation Contribution : 2.4860 % ||T1||/||T2|| : 6.2630 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 | | 0.695249 | | 7 6 | 1 1 | 24 | | -0.695249 | +-----------------------------------------------------------------------------+ | 7 5 6 5 | 5 4 1 1 | 28 44 | 4535 | -0.042025 | | 6 5 7 5 | 5 4 1 1 | 35 44 | 4542 | -0.042025 | | 8 6 5 6 | 3 3 1 1 | 23 57 | 5011 | 0.042025 | | 7 6 6 6 | 7 3 1 1 | 30 57 | 5018 | 0.042025 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9868 Printed all single excitations greater than 0.197498 Printed all double excitations greater than 0.031534 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 25.1604 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.2451 % Double Excitation Contribution : 2.7549 % ||T1||/||T2|| : 5.9413 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 | | 0.694996 | | 7 6 | 1 1 | 24 | | 0.694996 | +-----------------------------------------------------------------------------+ | 7 5 6 5 | 5 4 1 1 | 28 44 | 4535 | 0.050803 | | 6 5 7 5 | 5 4 1 1 | 35 44 | 4542 | 0.044009 | | 8 6 5 6 | 3 3 1 1 | 23 57 | 5011 | 0.044009 | | 7 6 6 6 | 7 3 1 1 | 30 57 | 5018 | 0.050803 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9875 Printed all single excitations greater than 0.197226 Printed all double excitations greater than 0.033196 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 38.4613 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 87.3759 % Double Excitation Contribution : 12.6241 % ||T1||/||T2|| : 2.6309 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 | | 0.659023 | | 3 2 | 1 1 | 7 | | 0.659023 | +-----------------------------------------------------------------------------+ | 4 1 6 6 | 1 4 1 1 | 39 42 | 7685 | 0.145403 | | 6 1 3 5 | 2 3 1 1 | 15 45 | 9991 | -0.121915 | | 4 1 5 5 | 2 3 1 1 | 22 45 | 9998 | -0.134085 | | 6 2 3 6 | 4 3 1 1 | 17 58 | 10474 | -0.134085 | | 3 2 6 6 | 1 3 1 1 | 24 58 | 10481 | -0.121915 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9775 Printed all single excitations greater than 0.186950 Printed all double excitations greater than 0.071061 ******************************************************************************* -------------------------- 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 0.8974551321 24.4209964118 2 0.9207341756 25.0544514072 3 1.4055557216 38.2471167680 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -197.216230617262369 @@ 4 2 -197.192951573809239 @@ 4 3 -196.708130027834954 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 24.4210 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2839 % Double Excitation Contribution (+/-): 0.1726 % / 0.5435 % ||T1||/||T2|| : 11.7750 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 | | 0.699702 | | 7 6 | 1 1 | 24 | | 0.699702 | +-----------------------------------------------------------------------------+ | 7 5 6 5 | 5 4 1 1 | 28 44 | (-) 4535 | -0.019890 | | 7 6 6 6 | 7 3 1 1 | 30 57 | (-) 5018 | -0.019890 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9899 Printed all single excitations greater than 0.199283 Printed all double excitations greater than 0.016924 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 25.0545 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1880 % Double Excitation Contribution (+/-): 0.1789 % / 0.6331 % ||T1||/||T2|| : 11.0523 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 | | -0.701294 | | 7 6 | 1 1 | 24 | | 0.701294 | +-----------------------------------------------------------------------------+ | 7 5 6 5 | 5 4 1 1 | 28 44 | (-) 4535 | -0.024289 | | 7 6 6 6 | 7 3 1 1 | 30 57 | (-) 5018 | 0.024289 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9924 Printed all single excitations greater than 0.199186 Printed all double excitations greater than 0.018022 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 38.2471 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0400 % Double Excitation Contribution (+/-): 0.2964 % / 1.6636 % ||T1||/||T2|| : 7.0725 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 | | 0.695833 | | 3 2 | 1 1 | 7 | | 0.695833 | +-----------------------------------------------------------------------------+ | 6 1 3 5 | 2 3 1 1 | 15 45 | (-) 9991 | 0.055024 | | 3 2 6 6 | 1 3 1 1 | 24 58 | (-) 10481 | 0.055024 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9871 Printed all single excitations greater than 0.198030 Printed all double excitations greater than 0.028000 ******************************************************************************* -------------------------- 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 0.6477510602 17.6262029713 2 0.6873247703 18.7030584023 3 1.2006729320 32.6719724641 Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -197.465934689207302 @@ 5 2 -197.426360979077629 @@ 5 3 -196.913012817365114 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 17.6262 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.3541 % Double Excitation Contribution : 2.6459 % ||T1||/||T2|| : 6.0659 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 | | -0.696736 | | 3 7 | 1 1 | 63 | | 0.696736 | +-----------------------------------------------------------------------------+ | 7 6 3 6 | 6 1 1 1 | 41 55 | 3767 | 0.042548 | | 3 6 7 6 | 7 1 1 1 | 69 55 | 3795 | -0.053024 | | 7 7 3 7 | 6 1 1 1 | 41 62 | 4250 | -0.042548 | | 3 7 7 7 | 7 1 1 1 | 69 62 | 4278 | 0.053024 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9900 Printed all single excitations greater than 0.197336 Printed all double excitations greater than 0.032532 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.7031 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.1622 % Double Excitation Contribution : 2.8378 % ||T1||/||T2|| : 5.8513 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 | | 0.695300 | | 3 7 | 1 1 | 63 | | 0.695300 | +-----------------------------------------------------------------------------+ | 5 6 1 6 | 7 2 1 1 | 7 56 | 3802 | 0.035258 | | 7 6 3 6 | 6 1 1 1 | 41 55 | 3767 | -0.042111 | | 3 6 7 6 | 7 1 1 1 | 69 55 | 3795 | 0.051847 | | 7 7 3 7 | 6 1 1 1 | 41 62 | 4250 | -0.042111 | | 2 7 6 7 | 7 1 1 1 | 62 62 | 4271 | 0.035258 | | 3 7 7 7 | 7 1 1 1 | 69 62 | 4278 | 0.051847 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9891 Printed all single excitations greater than 0.197142 Printed all double excitations greater than 0.033692 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 32.6720 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.3121 % Double Excitation Contribution : 3.6879 % ||T1||/||T2|| : 5.1104 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 1 | 1 2 | 15 | | 0.963722 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 1 2 1 2 | 1 15 | 967 | 0.049010 | | 5 1 1 1 | 13 2 2 2 | 27 15 | 993 | -0.042905 | | 7 1 3 1 | 6 2 1 2 | 41 15 | 1007 | 0.057386 | | 1 1 5 1 | 6 2 1 2 | 48 15 | 1014 | 0.057386 | | 3 1 7 1 | 7 1 1 2 | 69 14 | 966 | -0.046437 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9704 Printed all single excitations greater than 0.196277 Printed all double excitations greater than 0.038408 ******************************************************************************* -------------------------- 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 0.6025708883 16.3967879547 2 0.6316064752 17.1868864668 3 1.1622029943 31.6251522076 Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -197.511114861121683 @@ 5 2 -197.482079274175874 @@ 5 3 -196.951482755108401 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.3968 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3144 % Double Excitation Contribution (+/-): 0.2106 % / 0.4750 % ||T1||/||T2|| : 12.0360 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 | | 0.699413 | | 3 7 | 1 1 | 63 | | 0.699413 | +-----------------------------------------------------------------------------+ | 3 6 7 6 | 7 1 1 1 | 69 55 | (-) 3795 | -0.021127 | | 3 7 7 7 | 7 1 1 1 | 69 62 | (-) 4278 | -0.021127 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9896 Printed all single excitations greater than 0.199313 Printed all double excitations greater than 0.016560 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.1869 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2322 % Double Excitation Contribution (+/-): 0.1875 % / 0.5803 % ||T1||/||T2|| : 11.3685 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 | | 0.702744 | | 3 7 | 1 1 | 63 | | -0.702744 | +-----------------------------------------------------------------------------+ | 5 6 1 6 | 7 2 1 1 | 7 56 | (-) 3802 | -0.019012 | | 3 6 7 6 | 7 1 1 1 | 69 55 | (-) 3795 | -0.021416 | | 2 7 6 7 | 7 1 1 1 | 62 62 | (-) 4271 | 0.019012 | | 3 7 7 7 | 7 1 1 1 | 69 62 | (-) 4278 | 0.021416 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9947 Printed all single excitations greater than 0.199231 Printed all double excitations greater than 0.017525 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 31.6252 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9614 % Double Excitation Contribution (+/-): 0.3047 % / 0.7339 % ||T1||/||T2|| : 9.7614 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 | | -0.203930 | | 5 1 | 1 2 | 15 | | 0.952970 | +-----------------------------------------------------------------------------+ | 7 1 3 1 | 6 2 1 2 | 41 15 | (+) 1007 | 0.023941 | | 7 1 3 1 | 6 2 1 2 | 41 15 | (-) 1007 | -0.028644 | | 1 1 5 1 | 6 2 1 2 | 48 15 | (+) 1014 | 0.023941 | | 1 1 5 1 | 6 2 1 2 | 48 15 | (-) 1014 | -0.028644 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9760 Printed all single excitations greater than 0.198959 Printed all double excitations greater than 0.020382 ******************************************************************************* -------------------------- 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 0.5986324681 16.2896180894 2 0.7392650415 20.1164250766 3 1.3527637505 36.8105741606 Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -197.515053281324924 @@ 6 2 -197.374420707922866 @@ 6 3 -196.760921998885237 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.2896 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.2712 % Double Excitation Contribution : 2.7288 % ||T1||/||T2|| : 5.9705 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 | | 0.973850 | +-----------------------------------------------------------------------------+ | 6 5 1 5 | 6 9 1 1 | 6 49 | 6324 | -0.033628 | | 5 5 2 5 | 5 9 1 1 | 19 49 | 6337 | -0.037275 | | 1 5 6 5 | 9 9 1 1 | 47 49 | 6365 | 0.066744 | | 4 5 7 5 | 3 9 1 1 | 54 49 | 6372 | 0.048131 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9786 Printed all single excitations greater than 0.197252 Printed all double excitations greater than 0.033038 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 20.1164 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9539 % Double Excitation Contribution : 3.0461 % ||T1||/||T2|| : 5.6417 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 | | 0.970775 | +-----------------------------------------------------------------------------+ | 6 5 1 5 | 7 11 1 1 | 7 51 | 6433 | 0.075784 | | 6 5 1 5 | 7 11 2 1 | 14 51 | 6440 | 0.056815 | | 5 5 2 5 | 7 10 1 1 | 21 50 | 6393 | 0.036235 | | 2 5 5 5 | 2 10 1 1 | 33 50 | 6405 | -0.036744 | | 1 5 6 5 | 9 10 1 1 | 47 50 | 6419 | -0.036022 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9774 Printed all single excitations greater than 0.196930 Printed all double excitations greater than 0.034906 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 36.8106 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.6166 % Double Excitation Contribution : 8.3834 % ||T1||/||T2|| : 3.3058 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 2 | 1 1 | 15 | | 0.947477 | +-----------------------------------------------------------------------------+ | 5 5 1 6 | 5 13 1 1 | 5 50 | 3386 | -0.094600 | | 7 5 3 6 | 6 7 1 1 | 41 44 | 3008 | -0.166323 | | 2 1 5 1 | 4 6 1 2 | 35 19 | 4733 | 0.080675 | | 1 1 6 1 | 4 6 1 2 | 42 19 | 4740 | 0.063346 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9720 Printed all single excitations greater than 0.191433 Printed all double excitations greater than 0.057908 ******************************************************************************* -------------------------- 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 0.5788799474 15.7521246612 2 0.7291976093 19.8424763103 3 1.3407355225 36.4832694271 Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -197.534805801962449 @@ 6 2 -197.384488140148079 @@ 6 3 -196.772950226885399 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.7521 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1955 % Double Excitation Contribution (+/-): 0.2153 % / 0.5892 % ||T1||/||T2|| : 11.1044 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 | | 0.989340 | +-----------------------------------------------------------------------------+ | 5 5 2 5 | 5 9 1 1 | 19 49 | (-) 6337 | 0.019406 | | 1 5 6 5 | 9 9 1 1 | 47 49 | (-) 6365 | -0.029900 | | 4 5 7 5 | 3 9 1 1 | 54 49 | (+) 6372 | 0.018645 | | 4 5 7 5 | 3 9 1 1 | 54 49 | (-) 6372 | -0.024920 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9905 Printed all single excitations greater than 0.199194 Printed all double excitations greater than 0.017938 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.8425 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1058 % Double Excitation Contribution (+/-): 0.2225 % / 0.6717 % ||T1||/||T2|| : 10.5274 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 | | 0.988268 | +-----------------------------------------------------------------------------+ | 6 5 1 5 | 7 11 1 1 | 7 51 | (-) 6433 | -0.033914 | | 6 5 1 5 | 7 11 2 1 | 14 51 | (+) 6440 | 0.022553 | | 6 5 1 5 | 7 11 2 1 | 14 51 | (-) 6440 | -0.029389 | | 1 5 6 5 | 9 10 1 1 | 47 50 | (-) 6419 | 0.018966 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9897 Printed all single excitations greater than 0.199104 Printed all double excitations greater than 0.018913 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 36.4833 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.5565 % Double Excitation Contribution (+/-): 0.4588 % / 1.9847 % ||T1||/||T2|| : 6.3186 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 2 | 1 1 | 15 | | 0.969099 | +-----------------------------------------------------------------------------+ | 5 5 1 6 | 5 13 1 1 | 5 50 | (-) 3386 | -0.050473 | | 7 5 3 6 | 6 7 1 1 | 41 44 | (-) 3008 | -0.077246 | | 2 1 5 1 | 4 6 1 2 | 35 19 | (-) 4733 | -0.041104 | | 1 1 6 1 | 4 6 1 2 | 42 19 | (-) 4740 | -0.032609 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9749 Printed all single excitations greater than 0.197541 Printed all double excitations greater than 0.031264 ******************************************************************************* -------------------------- 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 0.5986324681 16.2896180894 2 0.7392650415 20.1164250766 3 1.3527637505 36.8105741606 Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -197.515053281324924 @@ 7 2 -197.374420707922866 @@ 7 3 -196.760921998885237 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.2896 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.2712 % Double Excitation Contribution : 2.7288 % ||T1||/||T2|| : 5.9705 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 | | 0.973850 | +-----------------------------------------------------------------------------+ | 7 5 1 5 | 7 13 2 1 | 14 53 | 8546 | -0.037275 | | 3 5 5 5 | 4 13 1 1 | 35 53 | 8567 | 0.048131 | | 1 5 7 5 | 7 12 1 1 | 48 52 | 8526 | -0.033628 | | 1 5 7 5 | 1 13 1 1 | 42 53 | 8574 | 0.066744 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9786 Printed all single excitations greater than 0.197252 Printed all double excitations greater than 0.033038 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 20.1164 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9539 % Double Excitation Contribution : 3.0461 % ||T1||/||T2|| : 5.6417 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 | | 0.970775 | +-----------------------------------------------------------------------------+ | 7 5 1 5 | 2 14 2 1 | 9 54 | 8595 | 0.036235 | | 5 5 3 5 | 11 14 1 1 | 28 54 | 8614 | -0.036744 | | 3 5 5 5 | 4 14 1 1 | 35 54 | 8621 | -0.036022 | | 1 5 7 5 | 8 14 1 1 | 49 54 | 8635 | 0.056815 | | 7 6 1 6 | 2 1 1 1 | 2 55 | 8642 | 0.075784 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9774 Printed all single excitations greater than 0.196930 Printed all double excitations greater than 0.034906 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 36.8106 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.6166 % Double Excitation Contribution : 8.3834 % ||T1||/||T2|| : 3.3058 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 3 | 1 1 | 18 | | 0.947477 | +-----------------------------------------------------------------------------+ | 5 5 1 7 | 8 10 1 1 | 8 50 | 3389 | -0.166323 | | 1 5 5 7 | 2 4 1 1 | 44 44 | 3011 | -0.094600 | | 5 1 3 1 | 6 10 1 2 | 23 23 | 6935 | 0.063346 | | 5 1 3 1 | 13 10 1 2 | 30 23 | 6942 | 0.080675 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9720 Printed all single excitations greater than 0.191433 Printed all double excitations greater than 0.057908 ******************************************************************************* -------------------------- 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 0.5788799474 15.7521246612 2 0.7291976093 19.8424763103 3 1.3407355225 36.4832694271 Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -197.534805801962449 @@ 7 2 -197.384488140148079 @@ 7 3 -196.772950226885371 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.7521 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1955 % Double Excitation Contribution (+/-): 0.2153 % / 0.5892 % ||T1||/||T2|| : 11.1044 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 | | 0.989340 | +-----------------------------------------------------------------------------+ | 2 7 5 6 | 2 4 1 1 | 33 27 | (+) 5163 | -0.018645 | | 7 5 1 5 | 7 13 2 1 | 14 53 | (-) 8546 | 0.019406 | | 3 5 5 5 | 4 13 1 1 | 35 53 | (-) 8567 | -0.024920 | | 1 5 7 5 | 1 13 1 1 | 42 53 | (-) 8574 | -0.029900 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9905 Printed all single excitations greater than 0.199194 Printed all double excitations greater than 0.017938 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.8425 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1058 % Double Excitation Contribution (+/-): 0.2225 % / 0.6717 % ||T1||/||T2|| : 10.5274 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 | | 0.988268 | +-----------------------------------------------------------------------------+ | 5 7 2 6 | 2 5 1 1 | 16 28 | (+) 5200 | -0.022553 | | 3 5 5 5 | 4 14 1 1 | 35 54 | (-) 8621 | 0.018966 | | 1 5 7 5 | 8 14 1 1 | 49 54 | (-) 8635 | -0.029389 | | 7 6 1 6 | 2 1 1 1 | 2 55 | (-) 8642 | -0.033914 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9897 Printed all single excitations greater than 0.199104 Printed all double excitations greater than 0.018913 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 36.4833 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.5565 % Double Excitation Contribution (+/-): 0.4588 % / 1.9847 % ||T1||/||T2|| : 6.3186 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 3 | 1 1 | 18 | | 0.969099 | +-----------------------------------------------------------------------------+ | 5 5 1 7 | 8 10 1 1 | 8 50 | (-) 3389 | -0.077246 | | 1 5 5 7 | 2 4 1 1 | 44 44 | (-) 3011 | -0.050473 | | 5 1 3 1 | 6 10 1 2 | 23 23 | (-) 6935 | -0.032609 | | 5 1 3 1 | 13 10 1 2 | 30 23 | (-) 6942 | -0.041104 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9749 Printed all single excitations greater than 0.197541 Printed all double excitations greater than 0.031264 ******************************************************************************* -------------------------- 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 0.6477514755 17.6262142734 2 0.6516463736 17.7321998421 3 1.5097705645 41.0829469004 Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -197.465934273864860 @@ 8 2 -197.462039375762060 @@ 8 3 -196.603915184868413 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 17.6262 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.3542 % Double Excitation Contribution : 2.6458 % ||T1||/||T2|| : 6.0660 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 | | 0.696737 | | 3 6 | 1 1 | 24 | | 0.696735 | +-----------------------------------------------------------------------------+ | 3 5 6 5 | 5 4 1 1 | 28 44 | 10004 | 0.046412 | | 2 5 7 5 | 5 4 1 1 | 35 44 | 10011 | 0.038716 | | 4 6 5 6 | 3 3 1 1 | 23 57 | 10480 | 0.038716 | | 3 6 6 6 | 7 3 1 1 | 30 57 | 10487 | 0.046411 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9890 Printed all single excitations greater than 0.197336 Printed all double excitations greater than 0.032532 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.7322 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.4688 % Double Excitation Contribution : 2.5312 % ||T1||/||T2|| : 6.2054 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 | | 0.697027 | | 3 6 | 1 1 | 24 | | -0.697021 | +-----------------------------------------------------------------------------+ | 3 5 6 5 | 5 4 1 1 | 28 44 | 10004 | -0.046084 | | 2 5 7 5 | 5 4 1 1 | 35 44 | 10011 | -0.036683 | | 4 6 5 6 | 3 3 1 1 | 23 57 | 10480 | 0.036683 | | 3 6 6 6 | 7 3 1 1 | 30 57 | 10487 | 0.046084 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9893 Printed all single excitations greater than 0.197453 Printed all double excitations greater than 0.031819 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 41.0829 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0231 % Double Excitation Contribution : 99.9769 % ||T1||/||T2|| : 0.0152 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 | | -0.003782 | | 2 7 | 2 1 | 32 | | -0.008722 | | 2 7 | 3 1 | 33 | | 0.003868 | | 3 6 | 1 1 | 24 | | -0.003781 | | 3 6 | 2 1 | 25 | | -0.008722 | | 3 6 | 3 1 | 26 | | 0.003868 | +-----------------------------------------------------------------------------+ | 1 8 6 6 | 3 2 1 1 | 41 39 | 4646 | 0.660943 | | 3 5 5 6 | 7 5 1 1 | 38 42 | 7721 | 0.660961 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9348 Printed all single excitations greater than 0.003043 Printed all double excitations greater than 0.199977 ******************************************************************************* -------------------------- 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 0.6316065105 17.1868874268 2 0.6537445668 17.7892945818 3 1.4998699203 40.8135366665 Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -197.482079238898422 @@ 8 2 -197.459941182622430 @@ 8 3 -196.613815829092317 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 17.1869 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2322 % Double Excitation Contribution (+/-): 0.1875 % / 0.5803 % ||T1||/||T2|| : 11.3686 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 | | 0.702744 | | 3 6 | 1 1 | 24 | | 0.702744 | +-----------------------------------------------------------------------------+ | 3 5 6 5 | 5 4 1 1 | 28 44 | (-) 10004 | -0.021770 | | 2 5 7 5 | 5 4 1 1 | 35 44 | (-) 10011 | -0.018657 | | 4 6 5 6 | 3 3 1 1 | 23 57 | (-) 10480 | -0.018657 | | 3 6 6 6 | 7 3 1 1 | 30 57 | (-) 10487 | -0.021770 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9947 Printed all single excitations greater than 0.199231 Printed all double excitations greater than 0.017525 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.7893 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1734 % Double Excitation Contribution (+/-): 0.2023 % / 0.6243 % ||T1||/||T2|| : 10.9533 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 | | -0.703110 | | 3 6 | 1 1 | 24 | | 0.703110 | +-----------------------------------------------------------------------------+ | 3 5 6 5 | 5 4 1 1 | 28 44 | (-) 10004 | -0.021874 | | 2 5 7 5 | 5 4 1 1 | 35 44 | (-) 10011 | -0.019488 | | 4 6 5 6 | 3 3 1 1 | 23 57 | (-) 10480 | 0.019488 | | 3 6 6 6 | 7 3 1 1 | 30 57 | (-) 10487 | 0.021874 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9952 Printed all single excitations greater than 0.199172 Printed all double excitations greater than 0.018184 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 40.8135 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0349 % Double Excitation Contribution (+/-): 0.1111 % / 99.8541 % ||T1||/||T2|| : 0.0187 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 | | 0.005031 | | 2 7 | 2 1 | 32 | | 0.005792 | | 3 6 | 1 1 | 24 | | 0.005031 | | 3 6 | 2 1 | 25 | | 0.005792 | | 6 3 | 1 1 | 14 | | -0.010476 | | 7 2 | 1 1 | 7 | | -0.010476 | +-----------------------------------------------------------------------------+ | 1 8 6 6 | 3 2 1 1 | 41 39 | (-) 4646 | 0.683369 | | 3 5 5 6 | 7 5 1 1 | 38 42 | (-) 7721 | 0.683369 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9666 Printed all single excitations greater than 0.003735 Printed all double excitations greater than 0.199965 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 : -198.1136857494002470 Iter. 1: Coupled cluster CC3 energy : -198.1231817599217777 Iter. 2: Coupled cluster CC3 energy : -198.1230128148415019 Iter. 3: Coupled cluster CC3 energy : -198.1231017830374981 Iter. 4: Coupled cluster CC3 energy : -198.1231201452933703 Iter. 5: Coupled cluster CC3 energy : -198.1231178036058793 Iter. 6: Coupled cluster CC3 energy : -198.1231178282242524 Iter. 7: Coupled cluster CC3 energy : -198.1231178781661697 Iter. 8: Coupled cluster CC3 energy : -198.1231178709884659 CC3 energy converged to within 0.10D-07 is -198.123117870988 Final 2-norm of the CC vector function: 1.87688000D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -197.6343914069 Total RSTAR energy: -198.1136857494 Total CC3 energy: -198.1231178710 +--------------------------------------------+ ! 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= 1.286012 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.9265663147 25.2131519845 2 1.0434366401 28.3933553115 3 1.2786276872 34.7932292584 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -197.196551556318497 @@ 1 2 -197.079681230926241 @@ 1 3 -196.844490183771256 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 25.2132 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.3964 % Double Excitation Contribution : 2.6036 % ||T1||/||T2|| : 6.1162 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 | | -0.695509 | | 7 7 | 1 1 | 62 | | 0.695509 | +-----------------------------------------------------------------------------+ | 6 6 6 6 | 1 1 1 1 | 55 55 | 1540 | -0.054241 | | 7 7 7 7 | 1 1 1 1 | 62 62 | 1953 | 0.054241 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9866 Printed all single excitations greater than 0.197379 Printed all double excitations greater than 0.032271 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 28.3934 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.6295 % Double Excitation Contribution : 3.3705 % ||T1||/||T2|| : 5.3544 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 | | 0.664141 | | 7 7 | 1 1 | 62 | | 0.664141 | +-----------------------------------------------------------------------------+ | 6 6 6 6 | 1 1 1 1 | 55 55 | 1540 | 0.053834 | | 7 6 7 6 | 1 1 1 1 | 62 55 | 1946 | 0.078579 | | 7 7 7 7 | 1 1 1 1 | 62 62 | 1953 | 0.053834 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9456 Printed all single excitations greater than 0.196601 Printed all double excitations greater than 0.036718 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 34.7932 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 78.3663 % Double Excitation Contribution : 21.6337 % ||T1||/||T2|| : 1.9033 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 | | 0.852755 | +-----------------------------------------------------------------------------+ | 2 2 6 6 | 1 1 1 1 | 56 56 | 7615 | 0.115674 | | 3 3 7 7 | 1 1 1 1 | 63 63 | 8035 | 0.115674 | | 1 1 6 6 | 1 1 1 1 | 39 39 | 9214 | -0.258568 | | 1 1 7 7 | 1 1 1 1 | 42 42 | 10822 | -0.258568 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9422 Printed all single excitations greater than 0.177050 Printed all double excitations greater than 0.093024 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 1.278628 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.926554 25.212816 2 1.043416 28.392802 3 1.278727 34.795922 Converged root to diff. -0.000099 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 3 -196.844391235782695 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 25.2128 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.3964 % Double Excitation Contribution : 2.6036 % ||T1||/||T2|| : 6.1162 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 | | -0.695509 | | 7 7 | 1 1 | 62 | | 0.695509 | +-----------------------------------------------------------------------------+ | 6 6 6 6 | 1 1 1 1 | 55 55 | 1540 | -0.054241 | | 7 7 7 7 | 1 1 1 1 | 62 62 | 1953 | 0.054241 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9866 Printed all single excitations greater than 0.197379 Printed all double excitations greater than 0.032271 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 28.3928 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.6296 % Double Excitation Contribution : 3.3704 % ||T1||/||T2|| : 5.3544 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 | | 0.664142 | | 7 7 | 1 1 | 62 | | 0.664142 | +-----------------------------------------------------------------------------+ | 6 6 6 6 | 1 1 1 1 | 55 55 | 1540 | 0.053833 | | 7 6 7 6 | 1 1 1 1 | 62 55 | 1946 | 0.078579 | | 7 7 7 7 | 1 1 1 1 | 62 62 | 1953 | 0.053833 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9456 Printed all single excitations greater than 0.196601 Printed all double excitations greater than 0.036718 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 34.7959 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 78.6852 % Double Excitation Contribution : 21.3148 % ||T1||/||T2|| : 1.9213 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 | | 0.854483 | +-----------------------------------------------------------------------------+ | 2 2 6 6 | 1 1 1 1 | 56 56 | 7615 | 0.114499 | | 3 3 7 7 | 1 1 1 1 | 63 63 | 8035 | 0.114499 | | 1 1 6 6 | 1 1 1 1 | 39 39 | 9214 | -0.256340 | | 1 1 7 7 | 1 1 1 1 | 42 42 | 10822 | -0.256340 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9422 Printed all single excitations greater than 0.177409 Printed all double excitations greater than 0.092336 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 1.043416 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.926326 25.206613 2 1.043028 28.382248 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 1.043028 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.926325 25.206598 2 1.043028 28.382223 Converged root to diff. 0.000001 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -197.080090334439205 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 25.2066 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.4201 % Double Excitation Contribution : 2.5799 % ||T1||/||T2|| : 6.1451 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 | | -0.695594 | | 7 7 | 1 1 | 62 | | 0.695594 | +-----------------------------------------------------------------------------+ | 6 6 6 6 | 1 1 1 1 | 55 55 | 1540 | -0.053788 | | 7 7 7 7 | 1 1 1 1 | 62 62 | 1953 | 0.053788 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9867 Printed all single excitations greater than 0.197403 Printed all double excitations greater than 0.032124 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 28.3822 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.6752 % Double Excitation Contribution : 3.3248 % ||T1||/||T2|| : 5.3923 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 | | 0.664396 | | 7 7 | 1 1 | 62 | | 0.664396 | +-----------------------------------------------------------------------------+ | 6 6 6 6 | 1 1 1 1 | 55 55 | 1540 | 0.053260 | | 7 6 7 6 | 1 1 1 1 | 62 55 | 1946 | 0.077510 | | 7 7 7 7 | 1 1 1 1 | 62 62 | 1953 | 0.053260 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9458 Printed all single excitations greater than 0.196647 Printed all double excitations greater than 0.036468 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.926325 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.926223 25.203810 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.926223 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.926223 25.203807 Converged root to diff. 0.000000 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -197.196894995314523 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 25.2038 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.4304 % Double Excitation Contribution : 2.5696 % ||T1||/||T2|| : 6.1577 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 | | -0.695631 | | 7 7 | 1 1 | 62 | | 0.695631 | +-----------------------------------------------------------------------------+ | 6 6 6 6 | 1 1 1 1 | 55 55 | 1540 | -0.053595 | | 7 7 7 7 | 1 1 1 1 | 62 62 | 1953 | 0.053595 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9867 Printed all single excitations greater than 0.197414 Printed all double excitations greater than 0.032060 -------------------------- 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= 1.204567 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.8649018921 23.5351776894 2 0.9000281625 24.4910121309 3 1.2061552653 32.8211543414 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -197.258215978906918 @@ 1 2 -197.223089708440568 @@ 1 3 -196.916962605672296 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 23.5352 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3149 % Double Excitation Contribution (+/-): 0.3451 % / 0.3400 % ||T1||/||T2|| : 12.0398 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 | | 0.687862 | | 7 7 | 1 1 | 62 | | 0.687862 | +-----------------------------------------------------------------------------+ | 7 6 7 6 | 1 1 1 1 | 62 55 | (+) 1946 | 0.033912 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9734 Printed all single excitations greater than 0.199314 Printed all double excitations greater than 0.016555 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 24.4910 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1481 % Double Excitation Contribution (+/-): 0.2024 % / 0.6495 % ||T1||/||T2|| : 10.7881 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 | | 0.699204 | | 7 7 | 1 1 | 62 | | -0.699204 | +-----------------------------------------------------------------------------+ | 7 6 7 6 | 1 1 1 1 | 62 55 | (-) 1946 | 0.041646 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9897 Printed all single excitations greater than 0.199146 Printed all double excitations greater than 0.018460 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 32.8212 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7898 % Double Excitation Contribution (+/-): 0.3426 % / 0.8676 % ||T1||/||T2|| : 9.0350 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 | | 0.921693 | | 5 5 | 1 1 | 41 | | 0.271230 | +-----------------------------------------------------------------------------+ | 6 1 6 1 | 1 1 1 2 | 55 14 | (-) 1499 | 0.028582 | | 7 1 7 1 | 1 1 1 2 | 62 14 | (-) 1905 | 0.028582 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9616 Printed all single excitations greater than 0.198786 Printed all double excitations greater than 0.022002 Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 1.206155 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.864905 23.535270 2 0.900032 24.491104 3 1.206159 32.821269 Converged root to diff. -0.000004 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 3 -196.916958407934885 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 23.5353 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3149 % Double Excitation Contribution (+/-): 0.3451 % / 0.3400 % ||T1||/||T2|| : 12.0398 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 | | 0.687862 | | 7 7 | 1 1 | 62 | | 0.687862 | +-----------------------------------------------------------------------------+ | 7 6 7 6 | 1 1 1 1 | 62 55 | (+) 1946 | 0.033912 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9734 Printed all single excitations greater than 0.199314 Printed all double excitations greater than 0.016555 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 24.4911 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1481 % Double Excitation Contribution (+/-): 0.2024 % / 0.6495 % ||T1||/||T2|| : 10.7881 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 | | 0.699204 | | 7 7 | 1 1 | 62 | | -0.699204 | +-----------------------------------------------------------------------------+ | 7 6 7 6 | 1 1 1 1 | 62 55 | (-) 1946 | 0.041646 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9897 Printed all single excitations greater than 0.199146 Printed all double excitations greater than 0.018460 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 32.8213 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7898 % Double Excitation Contribution (+/-): 0.3426 % / 0.8676 % ||T1||/||T2|| : 9.0350 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 | | 0.921693 | | 5 5 | 1 1 | 41 | | 0.271230 | +-----------------------------------------------------------------------------+ | 6 1 6 1 | 1 1 1 2 | 55 14 | (-) 1499 | 0.028582 | | 7 1 7 1 | 1 1 1 2 | 62 14 | (-) 1905 | 0.028582 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9616 Printed all single excitations greater than 0.198786 Printed all double excitations greater than 0.022002 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= 0.900032 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.864507 23.524437 2 0.899687 24.481737 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= 0.899687 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.864507 23.524420 2 0.899687 24.481720 Converged root to diff. 0.000001 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -197.223431170033535 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 23.5244 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3228 % Double Excitation Contribution (+/-): 0.3396 % / 0.3376 % ||T1||/||T2|| : 12.1107 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 | | 0.687881 | | 7 7 | 1 1 | 62 | | 0.687881 | +-----------------------------------------------------------------------------+ | 7 6 7 6 | 1 1 1 1 | 62 55 | (+) 1946 | 0.033451 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9734 Printed all single excitations greater than 0.199322 Printed all double excitations greater than 0.016458 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 24.4817 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1582 % Double Excitation Contribution (+/-): 0.2004 % / 0.6414 % ||T1||/||T2|| : 10.8534 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 | | 0.699239 | | 7 7 | 1 1 | 62 | | -0.699239 | +-----------------------------------------------------------------------------+ | 7 6 7 6 | 1 1 1 1 | 62 55 | (-) 1946 | 0.041137 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9897 Printed all single excitations greater than 0.199156 Printed all double excitations greater than 0.018350 Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.864507 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.864468 23.523383 Converged root to diff. 0.000038 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -197.258649423759948 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 23.5234 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3236 % Double Excitation Contribution (+/-): 0.3391 % / 0.3373 % ||T1||/||T2|| : 12.1178 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 | | 0.687883 | | 7 7 | 1 1 | 62 | | 0.687883 | +-----------------------------------------------------------------------------+ | 7 6 7 6 | 1 1 1 1 | 62 55 | (+) 1946 | 0.033418 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9734 Printed all single excitations greater than 0.199322 Printed all double excitations greater than 0.016449 ******************************************************************************* -------------------------- 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 3 1.29516992D+00 9.73218862D-05 *** CCRED WARNING **** COMPLEX VALUE. REDUCED EIGENVALUES real part: Column 1 1 0.57947120 2 1.24712855 3 1.29516992 ==== End of matrix output ==== REDUCED EIGENVALUES imaginary part: Column 1 3 9.732189D-05 ==== End of matrix output ==== **WARNING CCRED: COMPLEX EIGENVALUES. SYMMETRY CLASS NR. 2 MULTIPLICITY 1 CC3 excitation energies with Omega= 1.294445 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5794710172 15.7682084867 2 1.2471283349 33.9360882808 3 1.2948480886 35.2346088331 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -197.543646853821571 @@ 2 2 -196.875989536061269 @@ 2 3 -196.828269782362895 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.7682 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.9945 % Double Excitation Contribution : 4.0055 % ||T1||/||T2|| : 4.8955 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 | | 0.976414 | +-----------------------------------------------------------------------------+ | 2 5 1 5 | 5 8 1 1 | 5 48 | 2543 | -0.043625 | | 1 5 2 5 | 5 8 1 1 | 19 48 | 2557 | -0.058694 | | 6 5 5 5 | 3 8 1 1 | 33 48 | 2571 | 0.094220 | | 5 5 6 5 | 10 7 1 1 | 47 47 | 2531 | 0.043533 | | 5 5 6 5 | 3 8 1 1 | 40 48 | 2578 | 0.076618 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9876 Printed all single excitations greater than 0.195954 Printed all double excitations greater than 0.040028 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 33.9361 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.7125 % Double Excitation Contribution : 4.2875 % ||T1||/||T2|| : 4.7248 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 | | 0.893432 | | 5 6 | 3 1 | 40 | | -0.316848 | +-----------------------------------------------------------------------------+ | 5 5 6 5 | 10 9 1 1 | 47 49 | 2639 | 0.060018 | | 2 1 5 5 | 1 8 1 1 | 32 50 | 8348 | -0.095080 | | 1 1 6 5 | 1 8 1 1 | 39 50 | 8355 | -0.043173 | | 3 3 6 5 | 3 4 1 1 | 26 35 | 10680 | -0.059063 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9574 Printed all single excitations greater than 0.195665 Printed all double excitations greater than 0.041413 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 35.2346 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 32.3958 % Double Excitation Contribution : 67.6042 % ||T1||/||T2|| : 0.6922 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 | | -0.144264 | | 2 1 | 1 2 | 8 | | 0.541500 | +-----------------------------------------------------------------------------+ | 2 1 5 5 | 1 8 1 1 | 32 50 | 8348 | -0.189577 | | 1 1 6 5 | 1 8 1 1 | 39 50 | 8355 | 0.424994 | | 3 3 6 5 | 3 4 1 1 | 26 35 | 10680 | -0.646470 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9739 Printed all single excitations greater than 0.113835 Printed all double excitations greater than 0.164443 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= 1.294848 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.579472 15.768246 2 1.247128 33.936089 3 1.294833 35.234195 Converged root to diff. 0.000015 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 3 -196.828285004400897 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.7682 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.9945 % Double Excitation Contribution : 4.0055 % ||T1||/||T2|| : 4.8955 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 | | 0.976414 | +-----------------------------------------------------------------------------+ | 2 5 1 5 | 5 8 1 1 | 5 48 | 2543 | -0.043625 | | 1 5 2 5 | 5 8 1 1 | 19 48 | 2557 | -0.058694 | | 6 5 5 5 | 3 8 1 1 | 33 48 | 2571 | 0.094220 | | 5 5 6 5 | 10 7 1 1 | 47 47 | 2531 | 0.043533 | | 5 5 6 5 | 3 8 1 1 | 40 48 | 2578 | 0.076618 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9876 Printed all single excitations greater than 0.195954 Printed all double excitations greater than 0.040028 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 33.9361 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.7123 % Double Excitation Contribution : 4.2877 % ||T1||/||T2|| : 4.7247 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 | | 0.893433 | | 5 6 | 3 1 | 40 | | -0.316848 | +-----------------------------------------------------------------------------+ | 5 5 6 5 | 10 9 1 1 | 47 49 | 2639 | 0.060018 | | 2 1 5 5 | 1 8 1 1 | 32 50 | 8348 | -0.095083 | | 1 1 6 5 | 1 8 1 1 | 39 50 | 8355 | -0.043166 | | 3 3 6 5 | 3 4 1 1 | 26 35 | 10680 | -0.059073 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9574 Printed all single excitations greater than 0.195665 Printed all double excitations greater than 0.041413 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 35.2342 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 32.3959 % Double Excitation Contribution : 67.6041 % ||T1||/||T2|| : 0.6922 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 | | -0.144266 | | 2 1 | 1 2 | 8 | | 0.541502 | +-----------------------------------------------------------------------------+ | 2 1 5 5 | 1 8 1 1 | 32 50 | 8348 | -0.189576 | | 1 1 6 5 | 1 8 1 1 | 39 50 | 8355 | 0.424995 | | 3 3 6 5 | 3 4 1 1 | 26 35 | 10680 | -0.646469 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9739 Printed all single excitations greater than 0.113835 Printed all double excitations greater than 0.164443 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 1.247128 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.579341 15.764674 2 1.247136 33.936301 Converged root to diff. -0.000008 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -196.875981721200930 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.7647 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.0105 % Double Excitation Contribution : 3.9895 % ||T1||/||T2|| : 4.9057 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 | | 0.976498 | +-----------------------------------------------------------------------------+ | 2 5 1 5 | 5 8 1 1 | 5 48 | 2543 | -0.043532 | | 1 5 2 5 | 5 8 1 1 | 19 48 | 2557 | -0.058577 | | 6 5 5 5 | 3 8 1 1 | 33 48 | 2571 | 0.093929 | | 5 5 6 5 | 10 7 1 1 | 47 47 | 2531 | 0.043428 | | 5 5 6 5 | 3 8 1 1 | 40 48 | 2578 | 0.076328 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9876 Printed all single excitations greater than 0.195970 Printed all double excitations greater than 0.039947 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 33.9363 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.7536 % Double Excitation Contribution : 4.2464 % ||T1||/||T2|| : 4.7486 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 | | 0.893670 | | 5 6 | 3 1 | 40 | | -0.316836 | +-----------------------------------------------------------------------------+ | 5 5 6 5 | 10 9 1 1 | 47 49 | 2639 | 0.059993 | | 2 1 5 5 | 1 8 1 1 | 32 50 | 8348 | -0.093897 | | 1 1 6 5 | 1 8 1 1 | 39 50 | 8355 | -0.042838 | | 3 3 6 5 | 3 4 1 1 | 26 35 | 10680 | -0.058023 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9574 Printed all single excitations greater than 0.195708 Printed all double excitations greater than 0.041214 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.579341 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.577976 15.727521 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.577976 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.577973 15.727442 Converged root to diff. 0.000003 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 1 -197.545145004398421 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.7274 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.1887 % Double Excitation Contribution : 3.8113 % ||T1||/||T2|| : 5.0237 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 | | 0.977423 | +-----------------------------------------------------------------------------+ | 2 5 1 5 | 5 8 1 1 | 5 48 | 2543 | -0.042513 | | 1 5 2 5 | 5 8 1 1 | 19 48 | 2557 | -0.057268 | | 6 5 5 5 | 3 8 1 1 | 33 48 | 2571 | 0.090657 | | 5 5 6 5 | 10 7 1 1 | 47 47 | 2531 | 0.042288 | | 5 5 6 5 | 3 8 1 1 | 40 48 | 2578 | 0.073050 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9878 Printed all single excitations greater than 0.196152 Printed all double excitations greater than 0.039045 ******************************************************************************* -------------------------- 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= 1.277806 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5587343982 15.2039363807 2 1.1923582329 32.4457179921 3 1.2643353537 34.4043150791 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -197.564383472790809 @@ 2 2 -196.930759638060778 @@ 2 3 -196.858782517313443 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.2039 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7652 % Double Excitation Contribution (+/-): 0.3378 % / 0.8969 % ||T1||/||T2|| : 8.9436 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 6 | 1 1 | 38 | | 0.986908 | +-----------------------------------------------------------------------------+ | 6 5 5 5 | 3 8 1 1 | 33 48 | (-) 2571 | -0.044466 | | 5 5 6 5 | 3 8 1 1 | 40 48 | (+) 2578 | 0.032838 | | 5 5 6 5 | 3 8 1 1 | 40 48 | (-) 2578 | -0.038584 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9892 Printed all single excitations greater than 0.198761 Printed all double excitations greater than 0.022224 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 32.4457 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9384 % Double Excitation Contribution (+/-): 0.2246 % / 0.8370 % ||T1||/||T2|| : 9.6541 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 | | 0.289354 | | 2 1 | 1 2 | 8 | | 0.228551 | | 5 6 | 2 1 | 39 | | 0.848956 | | 5 6 | 3 1 | 40 | | -0.349850 | +-----------------------------------------------------------------------------+ | 5 5 6 5 | 10 9 1 1 | 47 49 | (-) 2639 | -0.020871 | | 2 1 5 5 | 1 8 1 1 | 32 50 | (-) 8348 | 0.030755 | | 1 1 6 5 | 1 8 1 1 | 39 50 | (-) 8355 | 0.037119 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9909 Printed all single excitations greater than 0.198936 Printed all double excitations greater than 0.020606 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 34.4043 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 3.6817 % Double Excitation Contribution (+/-): 62.1071 % / 34.2112 % ||T1||/||T2|| : 0.1955 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 | | 0.113662 | | 2 1 | 1 2 | 8 | | -0.145390 | | 5 6 | 2 1 | 39 | | -0.040545 | +-----------------------------------------------------------------------------+ | 2 1 5 5 | 1 8 1 1 | 32 50 | (-) 8348 | 0.426748 | | 1 1 6 5 | 1 8 1 1 | 39 50 | (+) 8355 | 0.776408 | | 1 1 6 5 | 1 8 1 1 | 39 50 | (-) 8355 | 0.232363 | | 3 3 6 5 | 3 4 1 1 | 26 35 | (-) 10680 | -0.287614 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9784 Printed all single excitations greater than 0.038376 Printed all double excitations greater than 0.196284 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 1.264335 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.558698 15.202934 2 1.192345 32.445350 3 1.265049 34.423737 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 1.265049 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.558701 15.203033 2 1.192345 32.445371 3 1.265012 34.422739 Converged root to diff. 0.000037 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 3 -196.858105446088615 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.2030 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7667 % Double Excitation Contribution (+/-): 0.3374 % / 0.8959 % ||T1||/||T2|| : 8.9488 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 | | 0.986917 | +-----------------------------------------------------------------------------+ | 6 5 5 5 | 3 8 1 1 | 33 48 | (-) 2571 | -0.044431 | | 5 5 6 5 | 3 8 1 1 | 40 48 | (+) 2578 | 0.032801 | | 5 5 6 5 | 3 8 1 1 | 40 48 | (-) 2578 | -0.038548 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9892 Printed all single excitations greater than 0.198763 Printed all double excitations greater than 0.022211 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 32.4454 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9392 % Double Excitation Contribution (+/-): 0.2246 % / 0.8362 % ||T1||/||T2|| : 9.6577 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 | | 0.289336 | | 2 1 | 1 2 | 8 | | 0.228701 | | 5 6 | 2 1 | 39 | | 0.848932 | | 5 6 | 3 1 | 40 | | -0.349833 | +-----------------------------------------------------------------------------+ | 5 5 6 5 | 10 9 1 1 | 47 49 | (-) 2639 | -0.020872 | | 2 1 5 5 | 1 8 1 1 | 32 50 | (-) 8348 | 0.030671 | | 1 1 6 5 | 1 8 1 1 | 39 50 | (-) 8355 | 0.037083 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9909 Printed all single excitations greater than 0.198936 Printed all double excitations greater than 0.020599 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 34.4227 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 3.8537 % Double Excitation Contribution (+/-): 61.7829 % / 34.3634 % ||T1||/||T2|| : 0.2002 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 | | 0.115503 | | 2 1 | 1 2 | 8 | | -0.149804 | | 5 6 | 2 1 | 39 | | -0.040150 | +-----------------------------------------------------------------------------+ | 2 1 5 5 | 1 8 1 1 | 32 50 | (-) 8348 | 0.427945 | | 1 1 6 5 | 1 8 1 1 | 39 50 | (+) 8355 | 0.774353 | | 1 1 6 5 | 1 8 1 1 | 39 50 | (-) 8355 | 0.232701 | | 3 3 6 5 | 3 4 1 1 | 26 35 | (-) 10680 | -0.288174 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9784 Printed all single excitations greater than 0.039262 Printed all double excitations greater than 0.196108 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 1.192345 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.558492 15.197349 2 1.192358 32.445715 Converged root to diff. -0.000013 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -196.930759761784827 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.1973 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7745 % Double Excitation Contribution (+/-): 0.3351 % / 0.8904 % ||T1||/||T2|| : 8.9777 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 | | 0.986960 | +-----------------------------------------------------------------------------+ | 6 5 5 5 | 3 8 1 1 | 33 48 | (-) 2571 | -0.044212 | | 5 5 6 5 | 3 8 1 1 | 40 48 | (+) 2578 | 0.032587 | | 5 5 6 5 | 3 8 1 1 | 40 48 | (-) 2578 | -0.038332 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9892 Printed all single excitations greater than 0.198771 Printed all double excitations greater than 0.022141 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 32.4457 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9571 % Double Excitation Contribution (+/-): 0.2223 % / 0.8206 % ||T1||/||T2|| : 9.7408 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 | | 0.288873 | | 2 1 | 1 2 | 8 | | 0.228895 | | 5 6 | 2 1 | 39 | | 0.849190 | | 5 6 | 3 1 | 40 | | -0.349714 | +-----------------------------------------------------------------------------+ | 5 5 6 5 | 10 9 1 1 | 47 49 | (-) 2639 | -0.020833 | | 2 1 5 5 | 1 8 1 1 | 32 50 | (-) 8348 | 0.029676 | | 1 1 6 5 | 1 8 1 1 | 39 50 | (-) 8355 | 0.036113 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9909 Printed all single excitations greater than 0.198954 Printed all double excitations greater than 0.020425 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.558492 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.557142 15.160610 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.557142 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.557138 15.160490 Converged root to diff. 0.000004 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 1 -197.565980097161884 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.1605 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8283 % Double Excitation Contribution (+/-): 0.3197 % / 0.8520 % ||T1||/||T2|| : 9.1840 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 | | 0.987259 | +-----------------------------------------------------------------------------+ | 6 5 5 5 | 3 8 1 1 | 33 48 | (-) 2571 | -0.042699 | | 5 5 6 5 | 3 8 1 1 | 40 48 | (+) 2578 | 0.031127 | | 5 5 6 5 | 3 8 1 1 | 40 48 | (-) 2578 | -0.036857 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9894 Printed all single excitations greater than 0.198825 Printed all double excitations greater than 0.021649 ******************************************************************************* -------------------------- 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 3 1.29516992D+00 9.73218862D-05 *** CCRED WARNING **** COMPLEX VALUE. REDUCED EIGENVALUES real part: Column 1 1 0.57947120 2 1.24712855 3 1.29516992 ==== End of matrix output ==== REDUCED EIGENVALUES imaginary part: Column 1 3 9.732189D-05 ==== End of matrix output ==== **WARNING CCRED: COMPLEX EIGENVALUES. SYMMETRY CLASS NR. 3 MULTIPLICITY 1 CC3 excitation energies with Omega= 1.294445 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5794710171 15.7682084858 2 1.2471283349 33.9360882797 3 1.2948480886 35.2346088334 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -197.543646853854710 @@ 3 2 -196.875989536101940 @@ 3 3 -196.828269782353971 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.7682 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.9945 % Double Excitation Contribution : 4.0055 % ||T1||/||T2|| : 4.8955 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 | | 0.976414 | +-----------------------------------------------------------------------------+ | 3 5 1 5 | 7 12 1 1 | 7 52 | 2761 | -0.058694 | | 1 5 3 5 | 4 12 1 1 | 21 52 | 2775 | 0.076618 | | 1 5 3 5 | 11 12 1 1 | 28 52 | 2782 | 0.094220 | | 7 5 5 5 | 5 11 1 1 | 35 51 | 2735 | 0.043533 | | 5 5 7 5 | 14 11 1 1 | 54 51 | 2754 | -0.043625 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9876 Printed all single excitations greater than 0.195954 Printed all double excitations greater than 0.040028 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 33.9361 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.7125 % Double Excitation Contribution : 4.2875 % ||T1||/||T2|| : 4.7248 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 | | 0.893432 | | 5 7 | 3 1 | 43 | | -0.316848 | +-----------------------------------------------------------------------------+ | 5 5 7 5 | 2 13 1 1 | 42 53 | 2850 | 0.060018 | | 5 1 3 5 | 6 12 1 1 | 23 54 | 8555 | -0.043173 | | 5 1 3 5 | 13 12 1 1 | 30 54 | 8562 | -0.095080 | | 2 1 7 6 | 1 7 1 1 | 31 45 | 11055 | -0.059063 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9574 Printed all single excitations greater than 0.195665 Printed all double excitations greater than 0.041413 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 35.2346 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 32.3959 % Double Excitation Contribution : 67.6041 % ||T1||/||T2|| : 0.6922 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 | | -0.144263 | | 3 1 | 1 2 | 8 | | 0.541500 | +-----------------------------------------------------------------------------+ | 5 1 3 5 | 6 12 1 1 | 23 54 | 8555 | 0.424994 | | 5 1 3 5 | 13 12 1 1 | 30 54 | 8562 | -0.189577 | | 2 1 7 6 | 1 7 1 1 | 31 45 | 11055 | -0.646470 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9739 Printed all single excitations greater than 0.113835 Printed all double excitations greater than 0.164443 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= 1.294848 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.579472 15.768246 2 1.247128 33.936089 3 1.294833 35.234195 Converged root to diff. 0.000015 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 3 -196.828285004385862 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.7682 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.9945 % Double Excitation Contribution : 4.0055 % ||T1||/||T2|| : 4.8955 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 | | 0.976414 | +-----------------------------------------------------------------------------+ | 3 5 1 5 | 7 12 1 1 | 7 52 | 2761 | -0.058694 | | 1 5 3 5 | 4 12 1 1 | 21 52 | 2775 | 0.076618 | | 1 5 3 5 | 11 12 1 1 | 28 52 | 2782 | 0.094220 | | 7 5 5 5 | 5 11 1 1 | 35 51 | 2735 | 0.043533 | | 5 5 7 5 | 14 11 1 1 | 54 51 | 2754 | -0.043625 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9876 Printed all single excitations greater than 0.195954 Printed all double excitations greater than 0.040028 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 33.9361 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.7123 % Double Excitation Contribution : 4.2877 % ||T1||/||T2|| : 4.7247 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 | | 0.893433 | | 5 7 | 3 1 | 43 | | -0.316848 | +-----------------------------------------------------------------------------+ | 5 5 7 5 | 2 13 1 1 | 42 53 | 2850 | 0.060018 | | 5 1 3 5 | 6 12 1 1 | 23 54 | 8555 | -0.043166 | | 5 1 3 5 | 13 12 1 1 | 30 54 | 8562 | -0.095083 | | 2 1 7 6 | 1 7 1 1 | 31 45 | 11055 | -0.059073 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9574 Printed all single excitations greater than 0.195665 Printed all double excitations greater than 0.041413 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 35.2342 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 32.3960 % Double Excitation Contribution : 67.6040 % ||T1||/||T2|| : 0.6922 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 | | -0.144266 | | 3 1 | 1 2 | 8 | | 0.541502 | +-----------------------------------------------------------------------------+ | 5 1 3 5 | 6 12 1 1 | 23 54 | 8555 | 0.424995 | | 5 1 3 5 | 13 12 1 1 | 30 54 | 8562 | -0.189576 | | 2 1 7 6 | 1 7 1 1 | 31 45 | 11055 | -0.646469 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9739 Printed all single excitations greater than 0.113835 Printed all double excitations greater than 0.164443 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 1.247128 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.579341 15.764674 2 1.247136 33.936301 Converged root to diff. -0.000008 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -196.875981721173190 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.7647 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.0105 % Double Excitation Contribution : 3.9895 % ||T1||/||T2|| : 4.9057 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 | | 0.976498 | +-----------------------------------------------------------------------------+ | 3 5 1 5 | 7 12 1 1 | 7 52 | 2761 | -0.058577 | | 1 5 3 5 | 4 12 1 1 | 21 52 | 2775 | 0.076328 | | 1 5 3 5 | 11 12 1 1 | 28 52 | 2782 | 0.093929 | | 7 5 5 5 | 5 11 1 1 | 35 51 | 2735 | 0.043428 | | 5 5 7 5 | 14 11 1 1 | 54 51 | 2754 | -0.043532 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9876 Printed all single excitations greater than 0.195970 Printed all double excitations greater than 0.039947 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 33.9363 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.7536 % Double Excitation Contribution : 4.2464 % ||T1||/||T2|| : 4.7486 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 | | 0.893670 | | 5 7 | 3 1 | 43 | | -0.316836 | +-----------------------------------------------------------------------------+ | 5 5 7 5 | 2 13 1 1 | 42 53 | 2850 | 0.059993 | | 5 1 3 5 | 6 12 1 1 | 23 54 | 8555 | -0.042838 | | 5 1 3 5 | 13 12 1 1 | 30 54 | 8562 | -0.093897 | | 2 1 7 6 | 1 7 1 1 | 31 45 | 11055 | -0.058023 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9574 Printed all single excitations greater than 0.195708 Printed all double excitations greater than 0.041214 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.579341 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.577976 15.727521 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.577976 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.577973 15.727442 Converged root to diff. 0.000003 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 1 -197.545145004398364 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.7274 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.1887 % Double Excitation Contribution : 3.8113 % ||T1||/||T2|| : 5.0237 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 | | 0.977423 | +-----------------------------------------------------------------------------+ | 3 5 1 5 | 7 12 1 1 | 7 52 | 2761 | -0.057268 | | 1 5 3 5 | 4 12 1 1 | 21 52 | 2775 | 0.073050 | | 1 5 3 5 | 11 12 1 1 | 28 52 | 2782 | 0.090657 | | 7 5 5 5 | 5 11 1 1 | 35 51 | 2735 | 0.042288 | | 5 5 7 5 | 14 11 1 1 | 54 51 | 2754 | -0.042513 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9878 Printed all single excitations greater than 0.196152 Printed all double excitations greater than 0.039045 ******************************************************************************* -------------------------- 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= 1.277806 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5587343982 15.2039363807 2 1.1923582329 32.4457179921 3 1.2643353537 34.4043150791 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -197.564383472790809 @@ 3 2 -196.930759638060749 @@ 3 3 -196.858782517313415 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.2039 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7652 % Double Excitation Contribution (+/-): 0.3378 % / 0.8969 % ||T1||/||T2|| : 8.9436 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 7 | 1 1 | 41 | | 0.986908 | +-----------------------------------------------------------------------------+ | 1 5 3 5 | 4 12 1 1 | 21 52 | (-) 2775 | -0.038584 | | 1 5 3 5 | 11 12 1 1 | 28 52 | (-) 2782 | -0.044466 | | 7 5 6 6 | 7 8 1 1 | 30 45 | (+) 5330 | -0.032838 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9892 Printed all single excitations greater than 0.198761 Printed all double excitations greater than 0.022224 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 32.4457 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9384 % Double Excitation Contribution (+/-): 0.2246 % / 0.8370 % ||T1||/||T2|| : 9.6541 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 | | 0.289354 | | 3 1 | 1 2 | 8 | | 0.228551 | | 5 7 | 2 1 | 42 | | 0.848956 | | 5 7 | 3 1 | 43 | | -0.349850 | +-----------------------------------------------------------------------------+ | 5 5 7 5 | 2 13 1 1 | 42 53 | (-) 2850 | -0.020871 | | 5 1 3 5 | 6 12 1 1 | 23 54 | (-) 8555 | 0.037119 | | 5 1 3 5 | 13 12 1 1 | 30 54 | (-) 8562 | 0.030755 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9909 Printed all single excitations greater than 0.198936 Printed all double excitations greater than 0.020606 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 34.4043 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 3.6817 % Double Excitation Contribution (+/-): 62.1071 % / 34.2112 % ||T1||/||T2|| : 0.1955 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 | | 0.113662 | | 3 1 | 1 2 | 8 | | -0.145390 | | 5 7 | 2 1 | 42 | | -0.040545 | +-----------------------------------------------------------------------------+ | 5 1 3 5 | 6 12 1 1 | 23 54 | (-) 8555 | 0.232363 | | 5 1 3 5 | 13 12 1 1 | 30 54 | (-) 8562 | 0.426748 | | 2 1 7 6 | 1 7 1 1 | 31 45 | (+) 11055 | -0.776408 | | 2 1 7 6 | 1 7 1 1 | 31 45 | (-) 11055 | -0.287614 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9784 Printed all single excitations greater than 0.038376 Printed all double excitations greater than 0.196284 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 1.264335 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.558698 15.202934 2 1.192345 32.445350 3 1.265049 34.423737 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 1.265049 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.558701 15.203033 2 1.192345 32.445371 3 1.265012 34.422739 Converged root to diff. 0.000037 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 3 -196.858105446088615 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.2030 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7667 % Double Excitation Contribution (+/-): 0.3374 % / 0.8959 % ||T1||/||T2|| : 8.9488 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 | | 0.986917 | +-----------------------------------------------------------------------------+ | 1 5 3 5 | 4 12 1 1 | 21 52 | (-) 2775 | -0.038548 | | 1 5 3 5 | 11 12 1 1 | 28 52 | (-) 2782 | -0.044431 | | 7 5 6 6 | 7 8 1 1 | 30 45 | (+) 5330 | -0.032801 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9892 Printed all single excitations greater than 0.198763 Printed all double excitations greater than 0.022211 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 32.4454 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9392 % Double Excitation Contribution (+/-): 0.2246 % / 0.8362 % ||T1||/||T2|| : 9.6577 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 | | 0.289336 | | 3 1 | 1 2 | 8 | | 0.228701 | | 5 7 | 2 1 | 42 | | 0.848932 | | 5 7 | 3 1 | 43 | | -0.349833 | +-----------------------------------------------------------------------------+ | 5 5 7 5 | 2 13 1 1 | 42 53 | (-) 2850 | -0.020872 | | 5 1 3 5 | 6 12 1 1 | 23 54 | (-) 8555 | 0.037083 | | 5 1 3 5 | 13 12 1 1 | 30 54 | (-) 8562 | 0.030671 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9909 Printed all single excitations greater than 0.198936 Printed all double excitations greater than 0.020599 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 34.4227 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 3.8537 % Double Excitation Contribution (+/-): 61.7829 % / 34.3634 % ||T1||/||T2|| : 0.2002 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 | | 0.115503 | | 3 1 | 1 2 | 8 | | -0.149804 | | 5 7 | 2 1 | 42 | | -0.040150 | +-----------------------------------------------------------------------------+ | 5 1 3 5 | 6 12 1 1 | 23 54 | (-) 8555 | 0.232701 | | 5 1 3 5 | 13 12 1 1 | 30 54 | (-) 8562 | 0.427945 | | 2 1 7 6 | 1 7 1 1 | 31 45 | (+) 11055 | -0.774353 | | 2 1 7 6 | 1 7 1 1 | 31 45 | (-) 11055 | -0.288174 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9784 Printed all single excitations greater than 0.039262 Printed all double excitations greater than 0.196108 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 1.192345 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.558492 15.197349 2 1.192358 32.445715 Converged root to diff. -0.000013 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -196.930759761784827 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.1973 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7745 % Double Excitation Contribution (+/-): 0.3351 % / 0.8904 % ||T1||/||T2|| : 8.9777 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 | | 0.986960 | +-----------------------------------------------------------------------------+ | 1 5 3 5 | 4 12 1 1 | 21 52 | (-) 2775 | -0.038332 | | 1 5 3 5 | 11 12 1 1 | 28 52 | (-) 2782 | -0.044212 | | 7 5 6 6 | 7 8 1 1 | 30 45 | (+) 5330 | -0.032587 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9892 Printed all single excitations greater than 0.198771 Printed all double excitations greater than 0.022141 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 32.4457 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9571 % Double Excitation Contribution (+/-): 0.2223 % / 0.8206 % ||T1||/||T2|| : 9.7408 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 | | 0.288873 | | 3 1 | 1 2 | 8 | | 0.228895 | | 5 7 | 2 1 | 42 | | 0.849190 | | 5 7 | 3 1 | 43 | | -0.349714 | +-----------------------------------------------------------------------------+ | 5 5 7 5 | 2 13 1 1 | 42 53 | (-) 2850 | -0.020833 | | 5 1 3 5 | 6 12 1 1 | 23 54 | (-) 8555 | 0.036113 | | 5 1 3 5 | 13 12 1 1 | 30 54 | (-) 8562 | 0.029676 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9909 Printed all single excitations greater than 0.198954 Printed all double excitations greater than 0.020425 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.558492 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.557142 15.160610 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.557142 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.557138 15.160490 Converged root to diff. 0.000004 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 1 -197.565980097161884 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.1605 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8283 % Double Excitation Contribution (+/-): 0.3197 % / 0.8520 % ||T1||/||T2|| : 9.1840 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 | | 0.987259 | +-----------------------------------------------------------------------------+ | 1 5 3 5 | 4 12 1 1 | 21 52 | (-) 2775 | -0.036857 | | 1 5 3 5 | 11 12 1 1 | 28 52 | (-) 2782 | -0.042699 | | 7 5 6 6 | 7 8 1 1 | 30 45 | (+) 5330 | -0.031127 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9894 Printed all single excitations greater than 0.198825 Printed all double excitations greater than 0.021649 ******************************************************************************* -------------------------- 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= 1.413428 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.9228083884 25.1108936101 2 0.9267125868 25.2171322511 3 1.2599908822 34.2860959973 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -197.200309482546544 @@ 4 2 -197.196405284208709 @@ 4 3 -196.863126988763042 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 25.1109 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.0081 % Double Excitation Contribution : 2.9919 % ||T1||/||T2|| : 5.6942 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 | | 0.693417 | | 7 6 | 1 1 | 24 | | -0.693417 | +-----------------------------------------------------------------------------+ | 7 5 6 5 | 5 4 1 1 | 28 44 | 4535 | -0.048893 | | 6 5 7 5 | 5 4 1 1 | 35 44 | 4542 | -0.048893 | | 8 6 5 6 | 3 3 1 1 | 23 57 | 5011 | 0.048893 | | 7 6 6 6 | 7 3 1 1 | 30 57 | 5018 | 0.048893 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9855 Printed all single excitations greater than 0.196985 Printed all double excitations greater than 0.034594 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 25.2171 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.6860 % Double Excitation Contribution : 3.3140 % ||T1||/||T2|| : 5.4014 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 | | 0.692968 | | 7 6 | 1 1 | 24 | | 0.692968 | +-----------------------------------------------------------------------------+ | 7 5 6 5 | 5 4 1 1 | 28 44 | 4535 | 0.057782 | | 6 5 7 5 | 5 4 1 1 | 35 44 | 4542 | 0.050857 | | 8 6 5 6 | 3 3 1 1 | 23 57 | 5011 | 0.050857 | | 7 6 6 6 | 7 3 1 1 | 30 57 | 5018 | 0.057782 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9860 Printed all single excitations greater than 0.196658 Printed all double excitations greater than 0.036409 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 34.2861 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.8044 % Double Excitation Contribution : 99.1956 % ||T1||/||T2|| : 0.0901 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 | | -0.063276 | | 3 2 | 1 1 | 7 | | -0.063276 | +-----------------------------------------------------------------------------+ | 4 1 6 6 | 1 4 1 1 | 39 42 | 7685 | -0.868908 | | 4 1 5 5 | 2 3 1 1 | 22 45 | 9998 | 0.314639 | | 6 2 3 6 | 4 3 1 1 | 17 58 | 10474 | 0.314639 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9803 Printed all single excitations greater than 0.017937 Printed all double excitations greater than 0.199194 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 1.259991 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.922611 25.105521 2 0.926539 25.212400 3 1.268411 34.515220 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 1.268411 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.922623 25.105857 2 0.926550 25.212702 3 1.267970 34.503221 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 1.267970 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.922623 25.105839 2 0.926549 25.212686 3 1.267993 34.503852 Converged root to diff. -0.000023 for root 3 in 4 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -196.855124593057553 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 25.1058 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.0293 % Double Excitation Contribution : 2.9707 % ||T1||/||T2|| : 5.7151 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 | | 0.693493 | | 7 6 | 1 1 | 24 | | -0.693493 | +-----------------------------------------------------------------------------+ | 7 5 6 5 | 5 4 1 1 | 28 44 | 4535 | -0.048577 | | 6 5 7 5 | 5 4 1 1 | 35 44 | 4542 | -0.048577 | | 8 6 5 6 | 3 3 1 1 | 23 57 | 5011 | 0.048577 | | 7 6 6 6 | 7 3 1 1 | 30 57 | 5018 | 0.048577 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9855 Printed all single excitations greater than 0.197007 Printed all double excitations greater than 0.034472 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 25.2127 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.7099 % Double Excitation Contribution : 3.2901 % ||T1||/||T2|| : 5.4216 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 | | 0.693053 | | 7 6 | 1 1 | 24 | | 0.693053 | +-----------------------------------------------------------------------------+ | 7 5 6 5 | 5 4 1 1 | 28 44 | 4535 | 0.057459 | | 6 5 7 5 | 5 4 1 1 | 35 44 | 4542 | 0.050546 | | 8 6 5 6 | 3 3 1 1 | 23 57 | 5011 | 0.050546 | | 7 6 6 6 | 7 3 1 1 | 30 57 | 5018 | 0.057459 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9861 Printed all single excitations greater than 0.196682 Printed all double excitations greater than 0.036277 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 34.5039 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.9015 % Double Excitation Contribution : 99.0985 % ||T1||/||T2|| : 0.0954 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 | | -0.066983 | | 3 2 | 1 1 | 7 | | -0.066983 | +-----------------------------------------------------------------------------+ | 4 1 6 6 | 1 4 1 1 | 39 42 | 7685 | -0.867372 | | 4 1 5 5 | 2 3 1 1 | 22 45 | 9998 | 0.316172 | | 6 2 3 6 | 4 3 1 1 | 17 58 | 10474 | 0.316172 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9804 Printed all single excitations greater than 0.018989 Printed all double excitations greater than 0.199096 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= 0.926549 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.922255 25.095829 2 0.926225 25.203867 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= 0.926225 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.922254 25.095819 2 0.926225 25.203858 Converged root to diff. 0.000000 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -197.196893119082773 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 25.0958 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.0693 % Double Excitation Contribution : 2.9307 % ||T1||/||T2|| : 5.7552 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 | | 0.693636 | | 7 6 | 1 1 | 24 | | -0.693636 | +-----------------------------------------------------------------------------+ | 7 5 6 5 | 5 4 1 1 | 28 44 | 4535 | -0.047984 | | 6 5 7 5 | 5 4 1 1 | 35 44 | 4542 | -0.047984 | | 8 6 5 6 | 3 3 1 1 | 23 57 | 5011 | 0.047984 | | 7 6 6 6 | 7 3 1 1 | 30 57 | 5018 | 0.047984 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9856 Printed all single excitations greater than 0.197048 Printed all double excitations greater than 0.034238 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 25.2039 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.7553 % Double Excitation Contribution : 3.2447 % ||T1||/||T2|| : 5.4607 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 | | 0.693216 | | 7 6 | 1 1 | 24 | | 0.693216 | +-----------------------------------------------------------------------------+ | 7 5 6 5 | 5 4 1 1 | 28 44 | 4535 | 0.056845 | | 6 5 7 5 | 5 4 1 1 | 35 44 | 4542 | 0.049956 | | 8 6 5 6 | 3 3 1 1 | 23 57 | 5011 | 0.049956 | | 7 6 6 6 | 7 3 1 1 | 30 57 | 5018 | 0.056845 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9862 Printed all single excitations greater than 0.196729 Printed all double excitations greater than 0.036026 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.922254 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.922250 25.095691 Converged root to diff. 0.000005 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -197.200868174758710 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 25.0957 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.0693 % Double Excitation Contribution : 2.9307 % ||T1||/||T2|| : 5.7552 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 | | 0.693636 | | 7 6 | 1 1 | 24 | | -0.693636 | +-----------------------------------------------------------------------------+ | 7 5 6 5 | 5 4 1 1 | 28 44 | 4535 | -0.047984 | | 6 5 7 5 | 5 4 1 1 | 35 44 | 4542 | -0.047984 | | 8 6 5 6 | 3 3 1 1 | 23 57 | 5011 | 0.047984 | | 7 6 6 6 | 7 3 1 1 | 30 57 | 5018 | 0.047984 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9856 Printed all single excitations greater than 0.197048 Printed all double excitations greater than 0.034238 ******************************************************************************* -------------------------- 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= 1.405556 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.9002989026 24.4983793414 2 0.9233100788 25.1245452986 3 1.2116267861 32.9700419963 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -197.222818968426623 @@ 4 2 -197.199807792207906 @@ 4 3 -196.911491084866157 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 24.4984 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1404 % Double Excitation Contribution (+/-): 0.2039 % / 0.6557 % ||T1||/||T2|| : 10.7392 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 | | 0.699179 | | 7 6 | 1 1 | 24 | | 0.699179 | +-----------------------------------------------------------------------------+ | 7 5 6 5 | 5 4 1 1 | 28 44 | (-) 4535 | -0.023320 | | 6 5 7 5 | 5 4 1 1 | 35 44 | (-) 4542 | -0.018721 | | 8 6 5 6 | 3 3 1 1 | 23 57 | (-) 5011 | -0.018721 | | 7 6 6 6 | 7 3 1 1 | 30 57 | (-) 5018 | -0.023320 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9897 Printed all single excitations greater than 0.199139 Printed all double excitations greater than 0.018543 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 25.1245 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0191 % Double Excitation Contribution (+/-): 0.2131 % / 0.7678 % ||T1||/||T2|| : 10.0474 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 | | -0.700688 | | 7 6 | 1 1 | 24 | | 0.700688 | +-----------------------------------------------------------------------------+ | 7 5 6 5 | 5 4 1 1 | 28 44 | (-) 4535 | -0.027914 | | 7 6 6 6 | 7 3 1 1 | 30 57 | (-) 5018 | 0.027914 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9917 Printed all single excitations greater than 0.199017 Printed all double excitations greater than 0.019808 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 32.9700 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.2997 % Double Excitation Contribution (+/-): 0.2765 % / 99.4238 % ||T1||/||T2|| : 0.0548 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 | | 0.038273 | | 3 2 | 1 1 | 7 | | -0.038273 | +-----------------------------------------------------------------------------+ | 4 1 6 6 | 1 4 1 1 | 39 42 | (-) 7685 | -0.880396 | | 4 1 5 5 | 2 3 1 1 | 22 45 | (-) 9998 | -0.306111 | | 6 2 3 6 | 4 3 1 1 | 17 58 | (-) 10474 | 0.306111 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9826 Printed all single excitations greater than 0.010949 Printed all double excitations greater than 0.199700 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 1.211627 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.900033 24.491140 2 0.923070 25.118020 3 1.222843 33.275242 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 1.222843 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.900057 24.491796 2 0.923087 25.118485 3 1.222231 33.258609 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 1.222231 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.900056 24.491760 2 0.923086 25.118449 3 1.222265 33.259517 Converged root to diff. -0.000033 for root 3 in 4 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -196.900853091508367 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 24.4918 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1477 % Double Excitation Contribution (+/-): 0.2024 % / 0.6498 % ||T1||/||T2|| : 10.7858 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 | | 0.699205 | | 7 6 | 1 1 | 24 | | 0.699205 | +-----------------------------------------------------------------------------+ | 7 5 6 5 | 5 4 1 1 | 28 44 | (-) 4535 | -0.023126 | | 6 5 7 5 | 5 4 1 1 | 35 44 | (-) 4542 | -0.018545 | | 8 6 5 6 | 3 3 1 1 | 23 57 | (-) 5011 | -0.018545 | | 7 6 6 6 | 7 3 1 1 | 30 57 | (-) 5018 | -0.023126 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9897 Printed all single excitations greater than 0.199146 Printed all double excitations greater than 0.018464 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 25.1184 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0276 % Double Excitation Contribution (+/-): 0.2115 % / 0.7609 % ||T1||/||T2|| : 10.0916 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 | | -0.700718 | | 7 6 | 1 1 | 24 | | 0.700718 | +-----------------------------------------------------------------------------+ | 7 5 6 5 | 5 4 1 1 | 28 44 | (-) 4535 | -0.027717 | | 7 6 6 6 | 7 3 1 1 | 30 57 | (-) 5018 | 0.027717 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9917 Printed all single excitations greater than 0.199025 Printed all double excitations greater than 0.019722 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 33.2595 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.3358 % Double Excitation Contribution (+/-): 0.2846 % / 99.3795 % ||T1||/||T2|| : 0.0580 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 | | 0.040612 | | 3 2 | 1 1 | 7 | | -0.040612 | +-----------------------------------------------------------------------------+ | 4 1 6 6 | 1 4 1 1 | 39 42 | (-) 7685 | -0.879586 | | 4 1 5 5 | 2 3 1 1 | 22 45 | (-) 9998 | -0.307862 | | 6 2 3 6 | 4 3 1 1 | 17 58 | (-) 10474 | 0.307862 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9831 Printed all single excitations greater than 0.011590 Printed all double excitations greater than 0.199664 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= 0.923086 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.899710 24.482363 2 0.922782 25.110164 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= 0.922782 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.899710 24.482348 2 0.922781 25.110149 Converged root to diff. 0.000001 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -197.200336861160650 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 24.4823 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1575 % Double Excitation Contribution (+/-): 0.2005 % / 0.6420 % ||T1||/||T2|| : 10.8488 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 | | 0.699237 | | 7 6 | 1 1 | 24 | | 0.699237 | +-----------------------------------------------------------------------------+ | 7 5 6 5 | 5 4 1 1 | 28 44 | (-) 4535 | -0.022861 | | 7 6 6 6 | 7 3 1 1 | 30 57 | (-) 5018 | -0.022861 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9894 Printed all single excitations greater than 0.199156 Printed all double excitations greater than 0.018357 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 25.1101 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0399 % Double Excitation Contribution (+/-): 0.2092 % / 0.7509 % ||T1||/||T2|| : 10.1563 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 | | -0.700759 | | 7 6 | 1 1 | 24 | | 0.700759 | +-----------------------------------------------------------------------------+ | 7 5 6 5 | 5 4 1 1 | 28 44 | (-) 4535 | -0.027428 | | 7 6 6 6 | 7 3 1 1 | 30 57 | (-) 5018 | 0.027428 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9918 Printed all single excitations greater than 0.199038 Printed all double excitations greater than 0.019597 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.899710 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.899688 24.481769 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 -197.223429380340207 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 24.4818 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1582 % Double Excitation Contribution (+/-): 0.2003 % / 0.6415 % ||T1||/||T2|| : 10.8531 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 | | 0.699239 | | 7 6 | 1 1 | 24 | | 0.699239 | +-----------------------------------------------------------------------------+ | 7 5 6 5 | 5 4 1 1 | 28 44 | (-) 4535 | -0.022848 | | 7 6 6 6 | 7 3 1 1 | 30 57 | (-) 5018 | -0.022848 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9894 Printed all single excitations greater than 0.199156 Printed all double excitations greater than 0.018350 ******************************************************************************* -------------------------- 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= 1.200673 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.6504468560 17.6995593063 2 0.6898199576 18.7709559017 3 1.2021079552 32.7110214313 Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -197.472671015007279 @@ 5 2 -197.433297913396899 @@ 5 3 -196.921009915768849 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 17.6996 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.7820 % Double Excitation Contribution : 3.2180 % ||T1||/||T2|| : 5.4841 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 | | -0.694666 | | 3 7 | 1 1 | 63 | | 0.694666 | +-----------------------------------------------------------------------------+ | 5 6 1 6 | 7 2 1 1 | 7 56 | 3802 | -0.039337 | | 7 6 3 6 | 6 1 1 1 | 41 55 | 3767 | 0.046946 | | 3 6 7 6 | 7 1 1 1 | 69 55 | 3795 | -0.060814 | | 7 7 3 7 | 6 1 1 1 | 41 62 | 4250 | -0.046946 | | 2 7 6 7 | 7 1 1 1 | 62 62 | 4271 | 0.039337 | | 3 7 7 7 | 7 1 1 1 | 69 62 | 4278 | 0.060814 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9900 Printed all single excitations greater than 0.196756 Printed all double excitations greater than 0.035877 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.7710 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.5078 % Double Excitation Contribution : 3.4922 % ||T1||/||T2|| : 5.2569 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 | | 0.692986 | | 3 7 | 1 1 | 63 | | 0.692986 | +-----------------------------------------------------------------------------+ | 5 6 1 6 | 7 2 1 1 | 7 56 | 3802 | 0.042335 | | 7 6 3 6 | 6 1 1 1 | 41 55 | 3767 | -0.046872 | | 3 6 7 6 | 7 1 1 1 | 69 55 | 3795 | 0.060036 | | 7 7 3 7 | 6 1 1 1 | 41 62 | 4250 | -0.046872 | | 2 7 6 7 | 7 1 1 1 | 62 62 | 4271 | 0.042335 | | 3 7 7 7 | 7 1 1 1 | 69 62 | 4278 | 0.060036 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9877 Printed all single excitations greater than 0.196477 Printed all double excitations greater than 0.037375 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 32.7110 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.3107 % Double Excitation Contribution : 5.6893 % ||T1||/||T2|| : 4.0715 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 1 | 1 2 | 15 | | 0.953163 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 1 2 1 2 | 1 15 | 967 | 0.056020 | | 7 1 3 1 | 6 2 1 2 | 41 15 | 1007 | 0.071224 | | 1 1 5 1 | 6 2 1 2 | 48 15 | 1014 | 0.071224 | | 3 1 7 1 | 7 1 1 2 | 69 14 | 966 | -0.049580 | | 2 5 5 6 | 7 2 1 1 | 38 39 | 6782 | -0.080321 | | 4 5 6 7 | 3 2 1 1 | 41 42 | 9863 | -0.080321 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9681 Printed all single excitations greater than 0.194227 Printed all double excitations greater than 0.047704 Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 26 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 27 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 1.202108 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.650450 17.699637 2 0.689823 18.771049 3 1.202109 32.711056 Converged root to diff. -0.000001 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 5 3 -196.921008654564616 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 17.6996 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.7820 % Double Excitation Contribution : 3.2180 % ||T1||/||T2|| : 5.4841 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 | | -0.694666 | | 3 7 | 1 1 | 63 | | 0.694666 | +-----------------------------------------------------------------------------+ | 5 6 1 6 | 7 2 1 1 | 7 56 | 3802 | -0.039337 | | 7 6 3 6 | 6 1 1 1 | 41 55 | 3767 | 0.046946 | | 3 6 7 6 | 7 1 1 1 | 69 55 | 3795 | -0.060814 | | 7 7 3 7 | 6 1 1 1 | 41 62 | 4250 | -0.046946 | | 2 7 6 7 | 7 1 1 1 | 62 62 | 4271 | 0.039337 | | 3 7 7 7 | 7 1 1 1 | 69 62 | 4278 | 0.060814 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9900 Printed all single excitations greater than 0.196756 Printed all double excitations greater than 0.035877 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.7710 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.5078 % Double Excitation Contribution : 3.4922 % ||T1||/||T2|| : 5.2569 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 | | 0.692986 | | 3 7 | 1 1 | 63 | | 0.692986 | +-----------------------------------------------------------------------------+ | 5 6 1 6 | 7 2 1 1 | 7 56 | 3802 | 0.042335 | | 7 6 3 6 | 6 1 1 1 | 41 55 | 3767 | -0.046872 | | 3 6 7 6 | 7 1 1 1 | 69 55 | 3795 | 0.060036 | | 7 7 3 7 | 6 1 1 1 | 41 62 | 4250 | -0.046872 | | 2 7 6 7 | 7 1 1 1 | 62 62 | 4271 | 0.042335 | | 3 7 7 7 | 7 1 1 1 | 69 62 | 4278 | 0.060036 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9877 Printed all single excitations greater than 0.196477 Printed all double excitations greater than 0.037375 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 32.7111 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.3101 % Double Excitation Contribution : 5.6899 % ||T1||/||T2|| : 4.0713 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 1 | 1 2 | 15 | | 0.953159 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 1 2 1 2 | 1 15 | 967 | 0.056019 | | 7 1 3 1 | 6 2 1 2 | 41 15 | 1007 | 0.071231 | | 1 1 5 1 | 6 2 1 2 | 48 15 | 1014 | 0.071231 | | 3 1 7 1 | 7 1 1 2 | 69 14 | 966 | -0.049581 | | 2 5 5 6 | 7 2 1 1 | 38 39 | 6782 | -0.080326 | | 4 5 6 7 | 3 2 1 1 | 41 42 | 9863 | -0.080326 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9681 Printed all single excitations greater than 0.194227 Printed all double excitations greater than 0.047707 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= 0.689823 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.649739 17.680288 2 0.688982 18.748148 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= 0.688982 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.649737 17.680255 2 0.688980 18.748109 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 -197.434137511281307 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 17.6803 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8576 % Double Excitation Contribution : 3.1424 % ||T1||/||T2|| : 5.5519 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 | | -0.694939 | | 3 7 | 1 1 | 63 | | 0.694939 | +-----------------------------------------------------------------------------+ | 5 6 1 6 | 7 2 1 1 | 7 56 | 3802 | -0.038236 | | 7 6 3 6 | 6 1 1 1 | 41 55 | 3767 | 0.046396 | | 3 6 7 6 | 7 1 1 1 | 69 55 | 3795 | -0.059728 | | 7 7 3 7 | 6 1 1 1 | 41 62 | 4250 | -0.046396 | | 2 7 6 7 | 7 1 1 1 | 62 62 | 4271 | 0.038236 | | 3 7 7 7 | 7 1 1 1 | 69 62 | 4278 | 0.059728 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9901 Printed all single excitations greater than 0.196833 Printed all double excitations greater than 0.035453 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.7481 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.5966 % Double Excitation Contribution : 3.4034 % ||T1||/||T2|| : 5.3275 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 | | 0.693306 | | 3 7 | 1 1 | 63 | | 0.693306 | +-----------------------------------------------------------------------------+ | 5 6 1 6 | 7 2 1 1 | 7 56 | 3802 | 0.041227 | | 7 6 3 6 | 6 1 1 1 | 41 55 | 3767 | -0.046254 | | 3 6 7 6 | 7 1 1 1 | 69 55 | 3795 | 0.058868 | | 7 7 3 7 | 6 1 1 1 | 41 62 | 4250 | -0.046254 | | 2 7 6 7 | 7 1 1 1 | 62 62 | 4271 | 0.041227 | | 3 7 7 7 | 7 1 1 1 | 69 62 | 4278 | 0.058868 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9879 Printed all single excitations greater than 0.196567 Printed all double excitations greater than 0.036897 Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.649737 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.649697 17.679155 Converged root to diff. 0.000040 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 5 1 -197.473420875233160 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 17.6792 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8624 % Double Excitation Contribution : 3.1376 % ||T1||/||T2|| : 5.5562 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 | | -0.694957 | | 3 7 | 1 1 | 63 | | 0.694957 | +-----------------------------------------------------------------------------+ | 5 6 1 6 | 7 2 1 1 | 7 56 | 3802 | -0.038176 | | 7 6 3 6 | 6 1 1 1 | 41 55 | 3767 | 0.046359 | | 3 6 7 6 | 7 1 1 1 | 69 55 | 3795 | -0.059666 | | 7 7 3 7 | 6 1 1 1 | 41 62 | 4250 | -0.046359 | | 2 7 6 7 | 7 1 1 1 | 62 62 | 4271 | 0.038176 | | 3 7 7 7 | 7 1 1 1 | 69 62 | 4278 | 0.059666 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9901 Printed all single excitations greater than 0.196837 Printed all double excitations greater than 0.035426 ******************************************************************************* -------------------------- 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= 1.162203 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.6063663648 16.5000681247 2 0.6348102400 17.2740653419 3 1.1646007651 31.6903988701 Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -197.516751506184278 @@ 5 2 -197.488307630958019 @@ 5 3 -196.958517105897840 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.5001 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1604 % Double Excitation Contribution (+/-): 0.2579 % / 0.5817 % ||T1||/||T2|| : 10.8677 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 | | 0.698889 | | 3 7 | 1 1 | 63 | | 0.698889 | +-----------------------------------------------------------------------------+ | 5 6 1 6 | 7 2 1 1 | 7 56 | (-) 3802 | -0.019428 | | 3 6 7 6 | 7 1 1 1 | 69 55 | (-) 3795 | -0.024897 | | 2 7 6 7 | 7 1 1 1 | 62 62 | (-) 4271 | -0.019428 | | 3 7 7 7 | 7 1 1 1 | 69 62 | (-) 4278 | -0.024897 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9894 Printed all single excitations greater than 0.199159 Printed all double excitations greater than 0.018326 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.2741 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0589 % Double Excitation Contribution (+/-): 0.2296 % / 0.7115 % ||T1||/||T2|| : 10.2598 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 | | 0.702111 | | 3 7 | 1 1 | 63 | | -0.702111 | +-----------------------------------------------------------------------------+ | 5 6 1 6 | 7 2 1 1 | 7 56 | (-) 3802 | -0.022438 | | 3 6 7 6 | 7 1 1 1 | 69 55 | (-) 3795 | -0.025361 | | 2 7 6 7 | 7 1 1 1 | 62 62 | (-) 4271 | 0.022438 | | 3 7 7 7 | 7 1 1 1 | 69 62 | (-) 4278 | 0.025361 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9941 Printed all single excitations greater than 0.199057 Printed all double excitations greater than 0.019402 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 31.6904 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5911 % Double Excitation Contribution (+/-): 0.4135 % / 0.9954 % ||T1||/||T2|| : 8.3653 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 | | -0.202507 | | 5 1 | 1 2 | 15 | | 0.951504 | +-----------------------------------------------------------------------------+ | 7 1 3 1 | 6 2 1 2 | 41 15 | (+) 1007 | 0.029980 | | 7 1 3 1 | 6 2 1 2 | 41 15 | (-) 1007 | -0.035179 | | 1 1 5 1 | 6 2 1 2 | 48 15 | (+) 1014 | 0.029980 | | 1 1 5 1 | 6 2 1 2 | 48 15 | (-) 1014 | -0.035179 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9750 Printed all single excitations greater than 0.198586 Printed all double excitations greater than 0.023739 Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 29 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 30 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 1.164601 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.606374 16.500263 2 0.634817 17.274260 3 1.164610 31.690639 Converged root to diff. -0.000009 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 5 3 -196.958508294875912 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.5003 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1604 % Double Excitation Contribution (+/-): 0.2579 % / 0.5817 % ||T1||/||T2|| : 10.8677 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 | | 0.698889 | | 3 7 | 1 1 | 63 | | 0.698889 | +-----------------------------------------------------------------------------+ | 5 6 1 6 | 7 2 1 1 | 7 56 | (-) 3802 | -0.019428 | | 3 6 7 6 | 7 1 1 1 | 69 55 | (-) 3795 | -0.024897 | | 2 7 6 7 | 7 1 1 1 | 62 62 | (-) 4271 | -0.019428 | | 3 7 7 7 | 7 1 1 1 | 69 62 | (-) 4278 | -0.024897 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9894 Printed all single excitations greater than 0.199159 Printed all double excitations greater than 0.018326 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.2743 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0589 % Double Excitation Contribution (+/-): 0.2296 % / 0.7115 % ||T1||/||T2|| : 10.2598 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 | | 0.702111 | | 3 7 | 1 1 | 63 | | -0.702111 | +-----------------------------------------------------------------------------+ | 5 6 1 6 | 7 2 1 1 | 7 56 | (-) 3802 | -0.022438 | | 3 6 7 6 | 7 1 1 1 | 69 55 | (-) 3795 | -0.025361 | | 2 7 6 7 | 7 1 1 1 | 62 62 | (-) 4271 | 0.022438 | | 3 7 7 7 | 7 1 1 1 | 69 62 | (-) 4278 | 0.025361 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9941 Printed all single excitations greater than 0.199057 Printed all double excitations greater than 0.019402 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 31.6906 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5911 % Double Excitation Contribution (+/-): 0.4135 % / 0.9954 % ||T1||/||T2|| : 8.3653 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 | | -0.202507 | | 5 1 | 1 2 | 15 | | 0.951504 | +-----------------------------------------------------------------------------+ | 7 1 3 1 | 6 2 1 2 | 41 15 | (+) 1007 | 0.029980 | | 7 1 3 1 | 6 2 1 2 | 41 15 | (-) 1007 | -0.035179 | | 1 1 5 1 | 6 2 1 2 | 48 15 | (+) 1014 | 0.029980 | | 1 1 5 1 | 6 2 1 2 | 48 15 | (-) 1014 | -0.035179 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9750 Printed all single excitations greater than 0.198586 Printed all double excitations greater than 0.023739 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= 0.634817 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.605514 16.476876 2 0.634025 17.252700 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= 0.634025 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.605512 16.476830 2 0.634023 17.252654 Converged root to diff. 0.000002 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 5 2 -197.489094492313257 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.4768 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1816 % Double Excitation Contribution (+/-): 0.2512 % / 0.5672 % ||T1||/||T2|| : 11.0087 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 | | 0.698962 | | 3 7 | 1 1 | 63 | | 0.698962 | +-----------------------------------------------------------------------------+ | 5 6 1 6 | 7 2 1 1 | 7 56 | (-) 3802 | -0.018912 | | 3 6 7 6 | 7 1 1 1 | 69 55 | (-) 3795 | -0.024354 | | 2 7 6 7 | 7 1 1 1 | 62 62 | (-) 4271 | -0.018912 | | 3 7 7 7 | 7 1 1 1 | 69 62 | (-) 4278 | -0.024354 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9894 Printed all single excitations greater than 0.199180 Printed all double excitations greater than 0.018093 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.2527 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0826 % Double Excitation Contribution (+/-): 0.2238 % / 0.6936 % ||T1||/||T2|| : 10.3922 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 | | 0.702195 | | 3 7 | 1 1 | 63 | | -0.702195 | +-----------------------------------------------------------------------------+ | 5 6 1 6 | 7 2 1 1 | 7 56 | (-) 3802 | -0.021923 | | 3 6 7 6 | 7 1 1 1 | 69 55 | (-) 3795 | -0.024792 | | 2 7 6 7 | 7 1 1 1 | 62 62 | (-) 4271 | 0.021923 | | 3 7 7 7 | 7 1 1 1 | 69 62 | (-) 4278 | 0.024792 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9942 Printed all single excitations greater than 0.199080 Printed all double excitations greater than 0.019157 Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.605512 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.605479 16.475909 Converged root to diff. 0.000034 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 5 1 -197.517639345459401 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.4759 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1826 % Double Excitation Contribution (+/-): 0.2509 % / 0.5666 % ||T1||/||T2|| : 11.0151 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 | | 0.698965 | | 3 7 | 1 1 | 63 | | 0.698965 | +-----------------------------------------------------------------------------+ | 5 6 1 6 | 7 2 1 1 | 7 56 | (-) 3802 | -0.018892 | | 3 6 7 6 | 7 1 1 1 | 69 55 | (-) 3795 | -0.024331 | | 2 7 6 7 | 7 1 1 1 | 62 62 | (-) 4271 | -0.018892 | | 3 7 7 7 | 7 1 1 1 | 69 62 | (-) 4278 | -0.024331 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9894 Printed all single excitations greater than 0.199181 Printed all double excitations greater than 0.018083 ******************************************************************************* -------------------------- 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= 1.352764 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.6013594526 16.3638231123 2 0.7421172982 20.1940389295 3 1.2940187405 35.2120411223 Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -197.521758418413299 @@ 6 2 -197.381000572813235 @@ 6 3 -196.829099130501191 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.3638 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.6211 % Double Excitation Contribution : 3.3789 % ||T1||/||T2|| : 5.3475 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 | | 0.970955 | +-----------------------------------------------------------------------------+ | 6 5 1 5 | 6 9 1 1 | 6 49 | 6324 | -0.038640 | | 5 5 2 5 | 5 9 1 1 | 19 49 | 6337 | -0.041671 | | 1 5 6 5 | 9 9 1 1 | 47 49 | 6365 | 0.079263 | | 4 5 7 5 | 3 9 1 1 | 54 49 | 6372 | 0.059204 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9776 Printed all single excitations greater than 0.196592 Printed all double excitations greater than 0.036764 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 20.1940 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.1020 % Double Excitation Contribution : 3.8980 % ||T1||/||T2|| : 4.9653 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 | | 0.966954 | +-----------------------------------------------------------------------------+ | 6 5 1 5 | 7 11 1 1 | 7 51 | 6433 | 0.089822 | | 6 5 1 5 | 7 11 2 1 | 14 51 | 6440 | 0.069858 | | 5 5 2 5 | 7 10 1 1 | 21 50 | 6393 | 0.041542 | | 2 5 5 5 | 2 10 1 1 | 33 50 | 6405 | -0.041655 | | 1 5 6 5 | 9 10 1 1 | 47 50 | 6419 | -0.040903 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9763 Printed all single excitations greater than 0.196063 Printed all double excitations greater than 0.039487 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 35.2120 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 9.8024 % Double Excitation Contribution : 90.1976 % ||T1||/||T2|| : 0.3297 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 | | -0.073317 | | 5 2 | 1 1 | 15 | | -0.299850 | +-----------------------------------------------------------------------------+ | 7 5 3 6 | 6 7 1 1 | 41 44 | 3008 | 0.654185 | | 3 7 6 5 | 2 5 1 1 | 25 35 | 10679 | 0.617940 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9514 Printed all single excitations greater than 0.062618 Printed all double excitations greater than 0.189945 Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 32 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 33 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 1.294019 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.601243 16.360647 2 0.742001 20.190885 3 1.297478 35.306166 Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 32 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 33 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 1.297478 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.601251 16.360863 2 0.742010 20.191107 3 1.297285 35.300928 Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 32 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 33 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 1.297285 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.601250 16.360851 2 0.742009 20.191095 3 1.297296 35.301213 Converged root to diff. -0.000010 for root 3 in 4 iterations Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 6 3 -196.825822127774842 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.3609 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.6327 % Double Excitation Contribution : 3.3673 % ||T1||/||T2|| : 5.3570 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 | | 0.971006 | +-----------------------------------------------------------------------------+ | 6 5 1 5 | 6 9 1 1 | 6 49 | 6324 | -0.038550 | | 5 5 2 5 | 5 9 1 1 | 19 49 | 6337 | -0.041589 | | 1 5 6 5 | 9 9 1 1 | 47 49 | 6365 | 0.079023 | | 4 5 7 5 | 3 9 1 1 | 54 49 | 6372 | 0.058978 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9776 Printed all single excitations greater than 0.196604 Printed all double excitations greater than 0.036700 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 20.1911 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.1187 % Double Excitation Contribution : 3.8813 % ||T1||/||T2|| : 4.9764 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 | | 0.967028 | +-----------------------------------------------------------------------------+ | 6 5 1 5 | 7 11 1 1 | 7 51 | 6433 | 0.089552 | | 6 5 1 5 | 7 11 2 1 | 14 51 | 6440 | 0.069588 | | 5 5 2 5 | 7 10 1 1 | 21 50 | 6393 | 0.041448 | | 2 5 5 5 | 2 10 1 1 | 33 50 | 6405 | -0.041561 | | 1 5 6 5 | 9 10 1 1 | 47 50 | 6419 | -0.040811 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9763 Printed all single excitations greater than 0.196080 Printed all double excitations greater than 0.039402 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 35.3012 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 11.5391 % Double Excitation Contribution : 88.4609 % ||T1||/||T2|| : 0.3612 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 | | -0.076034 | | 5 2 | 1 1 | 15 | | -0.326293 | +-----------------------------------------------------------------------------+ | 7 5 3 6 | 6 7 1 1 | 41 44 | 3008 | 0.655206 | | 3 7 6 5 | 2 5 1 1 | 25 35 | 10679 | 0.599885 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9494 Printed all single excitations greater than 0.067938 Printed all double excitations greater than 0.188107 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= 0.742009 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.600395 16.337583 2 0.741149 20.167702 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= 0.741149 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.600394 16.337546 2 0.741148 20.167663 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 -197.381969880253735 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.3375 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.7247 % Double Excitation Contribution : 3.2753 % ||T1||/||T2|| : 5.4343 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 | | 0.971398 | +-----------------------------------------------------------------------------+ | 6 5 1 5 | 6 9 1 1 | 6 49 | 6324 | -0.037852 | | 5 5 2 5 | 5 9 1 1 | 19 49 | 6337 | -0.040984 | | 1 5 6 5 | 9 9 1 1 | 47 49 | 6365 | 0.077094 | | 4 5 7 5 | 3 9 1 1 | 54 49 | 6372 | 0.057166 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9777 Printed all single excitations greater than 0.196697 Printed all double excitations greater than 0.036196 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 20.1677 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.2483 % Double Excitation Contribution : 3.7517 % ||T1||/||T2|| : 5.0650 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 | | 0.967598 | +-----------------------------------------------------------------------------+ | 6 5 1 5 | 7 11 1 1 | 7 51 | 6433 | 0.087398 | | 6 5 1 5 | 7 11 2 1 | 14 51 | 6440 | 0.067475 | | 5 5 2 5 | 7 10 1 1 | 21 50 | 6393 | 0.040730 | | 2 5 5 5 | 2 10 1 1 | 33 50 | 6405 | -0.040859 | | 1 5 6 5 | 9 10 1 1 | 47 50 | 6419 | -0.040120 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9764 Printed all single excitations greater than 0.196212 Printed all double excitations greater than 0.038739 Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.600394 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.600229 16.333056 Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.600229 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.600229 16.333050 Converged root to diff. 0.000000 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 6 1 -197.522889318272973 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.3330 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.7437 % Double Excitation Contribution : 3.2563 % ||T1||/||T2|| : 5.4506 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 | | 0.971490 | +-----------------------------------------------------------------------------+ | 6 5 1 5 | 6 9 1 1 | 6 49 | 6324 | -0.037702 | | 5 5 2 5 | 5 9 1 1 | 19 49 | 6337 | -0.040845 | | 1 5 6 5 | 9 9 1 1 | 47 49 | 6365 | 0.076710 | | 4 5 7 5 | 3 9 1 1 | 54 49 | 6372 | 0.056809 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9777 Printed all single excitations greater than 0.196717 Printed all double excitations greater than 0.036091 ******************************************************************************* -------------------------- 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= 1.340736 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5821640524 15.8414897034 2 0.7328406120 19.9416074591 3 1.2752544307 34.7014382801 Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -197.540953818578259 @@ 6 2 -197.390277258941381 @@ 6 3 -196.847863440257584 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.8415 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9972 % Double Excitation Contribution (+/-): 0.2678 % / 0.7350 % ||T1||/||T2|| : 9.9356 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 | | 0.988440 | +-----------------------------------------------------------------------------+ | 5 5 2 5 | 5 9 1 1 | 19 49 | (-) 6337 | 0.022102 | | 1 5 6 5 | 9 9 1 1 | 47 49 | (-) 6365 | -0.035772 | | 4 5 7 5 | 3 9 1 1 | 54 49 | (+) 6372 | 0.023436 | | 4 5 7 5 | 3 9 1 1 | 54 49 | (-) 6372 | -0.030433 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9901 Printed all single excitations greater than 0.198995 Printed all double excitations greater than 0.020028 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.9416 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8454 % Double Excitation Contribution (+/-): 0.2890 % / 0.8656 % ||T1||/||T2|| : 9.2528 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 | | 0.987147 | +-----------------------------------------------------------------------------+ | 6 5 1 5 | 7 11 1 1 | 7 51 | (-) 6433 | -0.040720 | | 6 5 1 5 | 7 11 2 1 | 14 51 | (+) 6440 | 0.028478 | | 6 5 1 5 | 7 11 2 1 | 14 51 | (-) 6440 | -0.035927 | | 1 5 6 5 | 9 10 1 1 | 47 50 | (-) 6419 | 0.021839 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9893 Printed all single excitations greater than 0.198842 Printed all double excitations greater than 0.021490 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 34.7014 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.9791 % Double Excitation Contribution (+/-): 9.0075 % / 89.0134 % ||T1||/||T2|| : 0.1421 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 | | 0.060309 | | 5 2 | 1 1 | 15 | | -0.124432 | +-----------------------------------------------------------------------------+ | 5 5 1 6 | 5 13 1 1 | 5 50 | (-) 3386 | -0.315962 | | 7 5 3 6 | 6 7 1 1 | 41 44 | (-) 3008 | 0.373136 | | 3 7 6 5 | 2 5 1 1 | 25 35 | (+) 10679 | 0.291756 | | 3 7 6 5 | 2 5 1 1 | 25 35 | (-) 10679 | 0.768514 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9664 Printed all single excitations greater than 0.028136 Printed all double excitations greater than 0.198011 Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 35 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 36 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 1.275254 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.582027 15.837762 2 0.732697 19.937698 3 1.279531 34.817820 Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 35 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 36 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 1.279531 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.582041 15.838152 2 0.732713 19.938144 3 1.279257 34.810357 Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 35 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 36 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 1.279257 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.582040 15.838127 2 0.732712 19.938115 3 1.279274 34.810825 Converged root to diff. -0.000017 for root 3 in 4 iterations Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 6 3 -196.843843534330745 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.8381 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0012 % Double Excitation Contribution (+/-): 0.2668 % / 0.7321 % ||T1||/||T2|| : 9.9557 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 | | 0.988457 | +-----------------------------------------------------------------------------+ | 5 5 2 5 | 5 9 1 1 | 19 49 | (-) 6337 | 0.022048 | | 1 5 6 5 | 9 9 1 1 | 47 49 | (-) 6365 | -0.035647 | | 4 5 7 5 | 3 9 1 1 | 54 49 | (+) 6372 | 0.023319 | | 4 5 7 5 | 3 9 1 1 | 54 49 | (-) 6372 | -0.030309 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9901 Printed all single excitations greater than 0.198999 Printed all double excitations greater than 0.019988 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.9381 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8512 % Double Excitation Contribution (+/-): 0.2875 % / 0.8613 % ||T1||/||T2|| : 9.2763 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 | | 0.987171 | +-----------------------------------------------------------------------------+ | 6 5 1 5 | 7 11 1 1 | 7 51 | (-) 6433 | -0.040569 | | 6 5 1 5 | 7 11 2 1 | 14 51 | (+) 6440 | 0.028335 | | 6 5 1 5 | 7 11 2 1 | 14 51 | (-) 6440 | -0.035779 | | 1 5 6 5 | 9 10 1 1 | 47 50 | (-) 6419 | 0.021780 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9893 Printed all single excitations greater than 0.198848 Printed all double excitations greater than 0.021436 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 34.8108 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 2.5578 % Double Excitation Contribution (+/-): 9.0433 % / 88.3989 % ||T1||/||T2|| : 0.1620 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 | | 0.062407 | | 5 2 | 1 1 | 15 | | -0.145066 | +-----------------------------------------------------------------------------+ | 5 5 1 6 | 5 13 1 1 | 5 50 | (-) 3386 | -0.303902 | | 7 5 3 6 | 6 7 1 1 | 41 44 | (-) 3008 | 0.381966 | | 3 7 6 5 | 2 5 1 1 | 25 35 | (+) 10679 | 0.292237 | | 3 7 6 5 | 2 5 1 1 | 25 35 | (-) 10679 | 0.764964 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9663 Printed all single excitations greater than 0.031986 Printed all double excitations greater than 0.197426 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= 0.732712 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.581139 15.813608 2 0.731766 19.912365 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= 0.731766 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.581137 15.813546 2 0.731763 19.912294 Converged root to diff. 0.000003 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 6 2 -197.391354518678241 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.8135 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0288 % Double Excitation Contribution (+/-): 0.2595 % / 0.7117 % ||T1||/||T2|| : 10.0976 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 | | 0.988572 | +-----------------------------------------------------------------------------+ | 5 5 2 5 | 5 9 1 1 | 19 49 | (-) 6337 | 0.021682 | | 1 5 6 5 | 9 9 1 1 | 47 49 | (-) 6365 | -0.034753 | | 4 5 7 5 | 3 9 1 1 | 54 49 | (+) 6372 | 0.022513 | | 4 5 7 5 | 3 9 1 1 | 54 49 | (-) 6372 | -0.029447 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9901 Printed all single excitations greater than 0.199026 Printed all double excitations greater than 0.019710 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.9123 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8907 % Double Excitation Contribution (+/-): 0.2772 % / 0.8321 % ||T1||/||T2|| : 9.4419 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 | | 0.987330 | +-----------------------------------------------------------------------------+ | 6 5 1 5 | 7 11 1 1 | 7 51 | (-) 6433 | -0.039525 | | 6 5 1 5 | 7 11 2 1 | 14 51 | (+) 6440 | 0.027357 | | 6 5 1 5 | 7 11 2 1 | 14 51 | (-) 6440 | -0.034764 | | 1 5 6 5 | 9 10 1 1 | 47 50 | (-) 6419 | 0.021384 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9893 Printed all single excitations greater than 0.198888 Printed all double excitations greater than 0.021064 Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.581137 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.580950 15.808448 Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.580950 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.580949 15.808437 Converged root to diff. 0.000000 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 6 1 -197.542168492533335 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.8084 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0350 % Double Excitation Contribution (+/-): 0.2579 % / 0.7071 % ||T1||/||T2|| : 10.1305 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 | | 0.988601 | +-----------------------------------------------------------------------------+ | 5 5 2 5 | 5 9 1 1 | 19 49 | (-) 6337 | 0.021597 | | 1 5 6 5 | 9 9 1 1 | 47 49 | (-) 6365 | -0.034555 | | 4 5 7 5 | 3 9 1 1 | 54 49 | (+) 6372 | 0.022339 | | 4 5 7 5 | 3 9 1 1 | 54 49 | (-) 6372 | -0.029257 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9901 Printed all single excitations greater than 0.199033 Printed all double excitations greater than 0.019647 ******************************************************************************* -------------------------- 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= 1.352764 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.6013594526 16.3638231123 2 0.7421172982 20.1940389295 3 1.2940187405 35.2120411223 Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -197.521758418413270 @@ 7 2 -197.381000572813235 @@ 7 3 -196.829099130501191 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.3638 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.6211 % Double Excitation Contribution : 3.3789 % ||T1||/||T2|| : 5.3475 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 | | 0.970955 | +-----------------------------------------------------------------------------+ | 7 5 1 5 | 7 13 2 1 | 14 53 | 8546 | -0.041671 | | 3 5 5 5 | 4 13 1 1 | 35 53 | 8567 | 0.059204 | | 1 5 7 5 | 7 12 1 1 | 48 52 | 8526 | -0.038640 | | 1 5 7 5 | 1 13 1 1 | 42 53 | 8574 | 0.079263 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9776 Printed all single excitations greater than 0.196592 Printed all double excitations greater than 0.036764 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 20.1940 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.1020 % Double Excitation Contribution : 3.8980 % ||T1||/||T2|| : 4.9653 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 | | 0.966954 | +-----------------------------------------------------------------------------+ | 7 5 1 5 | 2 14 2 1 | 9 54 | 8595 | 0.041542 | | 5 5 3 5 | 11 14 1 1 | 28 54 | 8614 | -0.041655 | | 3 5 5 5 | 4 14 1 1 | 35 54 | 8621 | -0.040903 | | 1 5 7 5 | 8 14 1 1 | 49 54 | 8635 | 0.069858 | | 7 6 1 6 | 2 1 1 1 | 2 55 | 8642 | 0.089822 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9763 Printed all single excitations greater than 0.196063 Printed all double excitations greater than 0.039487 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 35.2120 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 9.8024 % Double Excitation Contribution : 90.1976 % ||T1||/||T2|| : 0.3297 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 | | -0.073317 | | 5 3 | 1 1 | 18 | | -0.299850 | +-----------------------------------------------------------------------------+ | 5 5 1 7 | 8 10 1 1 | 8 50 | 3389 | 0.654185 | | 3 5 6 6 | 7 8 1 1 | 30 45 | 11054 | 0.617940 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9514 Printed all single excitations greater than 0.062618 Printed all double excitations greater than 0.189945 Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 38 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 39 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 1.294019 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.601243 16.360647 2 0.742001 20.190885 3 1.297478 35.306166 Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 38 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 39 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 1.297478 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.601251 16.360863 2 0.742010 20.191107 3 1.297285 35.300928 Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 38 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 39 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 1.297285 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.601250 16.360851 2 0.742009 20.191095 3 1.297296 35.301213 Converged root to diff. -0.000010 for root 3 in 4 iterations Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 7 3 -196.825822127774842 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.3609 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.6327 % Double Excitation Contribution : 3.3673 % ||T1||/||T2|| : 5.3570 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 | | 0.971006 | +-----------------------------------------------------------------------------+ | 7 5 1 5 | 7 13 2 1 | 14 53 | 8546 | -0.041589 | | 3 5 5 5 | 4 13 1 1 | 35 53 | 8567 | 0.058978 | | 1 5 7 5 | 7 12 1 1 | 48 52 | 8526 | -0.038550 | | 1 5 7 5 | 1 13 1 1 | 42 53 | 8574 | 0.079023 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9776 Printed all single excitations greater than 0.196604 Printed all double excitations greater than 0.036700 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 20.1911 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.1187 % Double Excitation Contribution : 3.8813 % ||T1||/||T2|| : 4.9764 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 | | 0.967028 | +-----------------------------------------------------------------------------+ | 7 5 1 5 | 2 14 2 1 | 9 54 | 8595 | 0.041448 | | 5 5 3 5 | 11 14 1 1 | 28 54 | 8614 | -0.041561 | | 3 5 5 5 | 4 14 1 1 | 35 54 | 8621 | -0.040811 | | 1 5 7 5 | 8 14 1 1 | 49 54 | 8635 | 0.069588 | | 7 6 1 6 | 2 1 1 1 | 2 55 | 8642 | 0.089552 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9763 Printed all single excitations greater than 0.196080 Printed all double excitations greater than 0.039402 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 35.3012 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 11.5391 % Double Excitation Contribution : 88.4609 % ||T1||/||T2|| : 0.3612 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 | | -0.076034 | | 5 3 | 1 1 | 18 | | -0.326293 | +-----------------------------------------------------------------------------+ | 5 5 1 7 | 8 10 1 1 | 8 50 | 3389 | 0.655206 | | 3 5 6 6 | 7 8 1 1 | 30 45 | 11054 | 0.599885 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9494 Printed all single excitations greater than 0.067938 Printed all double excitations greater than 0.188107 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= 0.742009 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.600395 16.337583 2 0.741149 20.167702 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= 0.741149 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.600394 16.337546 2 0.741148 20.167663 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 -197.381969880253735 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.3375 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.7247 % Double Excitation Contribution : 3.2753 % ||T1||/||T2|| : 5.4343 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 | | 0.971398 | +-----------------------------------------------------------------------------+ | 7 5 1 5 | 7 13 2 1 | 14 53 | 8546 | -0.040984 | | 3 5 5 5 | 4 13 1 1 | 35 53 | 8567 | 0.057166 | | 1 5 7 5 | 7 12 1 1 | 48 52 | 8526 | -0.037852 | | 1 5 7 5 | 1 13 1 1 | 42 53 | 8574 | 0.077094 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9777 Printed all single excitations greater than 0.196697 Printed all double excitations greater than 0.036196 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 20.1677 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.2483 % Double Excitation Contribution : 3.7517 % ||T1||/||T2|| : 5.0650 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 | | 0.967598 | +-----------------------------------------------------------------------------+ | 7 5 1 5 | 2 14 2 1 | 9 54 | 8595 | 0.040730 | | 5 5 3 5 | 11 14 1 1 | 28 54 | 8614 | -0.040859 | | 3 5 5 5 | 4 14 1 1 | 35 54 | 8621 | -0.040120 | | 1 5 7 5 | 8 14 1 1 | 49 54 | 8635 | 0.067475 | | 7 6 1 6 | 2 1 1 1 | 2 55 | 8642 | 0.087398 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9764 Printed all single excitations greater than 0.196212 Printed all double excitations greater than 0.038739 Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.600394 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.600229 16.333056 Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.600229 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.600229 16.333050 Converged root to diff. 0.000000 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 7 1 -197.522889318272973 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.3330 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.7437 % Double Excitation Contribution : 3.2563 % ||T1||/||T2|| : 5.4506 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 | | 0.971490 | +-----------------------------------------------------------------------------+ | 7 5 1 5 | 7 13 2 1 | 14 53 | 8546 | -0.040845 | | 3 5 5 5 | 4 13 1 1 | 35 53 | 8567 | 0.056809 | | 1 5 7 5 | 7 12 1 1 | 48 52 | 8526 | -0.037702 | | 1 5 7 5 | 1 13 1 1 | 42 53 | 8574 | 0.076710 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9777 Printed all single excitations greater than 0.196717 Printed all double excitations greater than 0.036091 ******************************************************************************* -------------------------- 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= 1.340736 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5821640524 15.8414897034 2 0.7328406120 19.9416074591 3 1.2752544307 34.7014382801 Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -197.540953818578259 @@ 7 2 -197.390277258941381 @@ 7 3 -196.847863440257584 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.8415 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9972 % Double Excitation Contribution (+/-): 0.2678 % / 0.7350 % ||T1||/||T2|| : 9.9356 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 | | 0.988440 | +-----------------------------------------------------------------------------+ | 2 7 5 6 | 2 4 1 1 | 33 27 | (+) 5163 | -0.023436 | | 7 5 1 5 | 7 13 2 1 | 14 53 | (-) 8546 | 0.022102 | | 3 5 5 5 | 4 13 1 1 | 35 53 | (-) 8567 | -0.030433 | | 1 5 7 5 | 1 13 1 1 | 42 53 | (-) 8574 | -0.035772 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9901 Printed all single excitations greater than 0.198995 Printed all double excitations greater than 0.020028 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.9416 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8454 % Double Excitation Contribution (+/-): 0.2890 % / 0.8656 % ||T1||/||T2|| : 9.2528 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 | | 0.987147 | +-----------------------------------------------------------------------------+ | 5 7 2 6 | 2 5 1 1 | 16 28 | (+) 5200 | -0.028478 | | 3 5 5 5 | 4 14 1 1 | 35 54 | (-) 8621 | 0.021839 | | 1 5 7 5 | 8 14 1 1 | 49 54 | (-) 8635 | -0.035927 | | 7 6 1 6 | 2 1 1 1 | 2 55 | (-) 8642 | -0.040720 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9893 Printed all single excitations greater than 0.198842 Printed all double excitations greater than 0.021490 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 34.7014 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.9791 % Double Excitation Contribution (+/-): 9.0075 % / 89.0134 % ||T1||/||T2|| : 0.1421 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 | | 0.060309 | | 5 3 | 1 1 | 18 | | -0.124432 | +-----------------------------------------------------------------------------+ | 5 5 1 7 | 8 10 1 1 | 8 50 | (-) 3389 | 0.373136 | | 1 5 5 7 | 2 4 1 1 | 44 44 | (+) 3011 | -0.291756 | | 1 5 5 7 | 2 4 1 1 | 44 44 | (-) 3011 | -0.315962 | | 3 5 6 6 | 7 8 1 1 | 30 45 | (-) 11054 | 0.768514 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9664 Printed all single excitations greater than 0.028136 Printed all double excitations greater than 0.198011 Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 41 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 42 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 1.275254 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.582027 15.837762 2 0.732697 19.937698 3 1.279531 34.817820 Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 41 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 42 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 1.279531 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.582041 15.838152 2 0.732713 19.938144 3 1.279257 34.810357 Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 41 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 42 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 1.279257 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.582040 15.838127 2 0.732712 19.938115 3 1.279274 34.810825 Converged root to diff. -0.000017 for root 3 in 4 iterations Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 7 3 -196.843843534330716 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.8381 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0012 % Double Excitation Contribution (+/-): 0.2668 % / 0.7321 % ||T1||/||T2|| : 9.9557 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 | | 0.988457 | +-----------------------------------------------------------------------------+ | 2 7 5 6 | 2 4 1 1 | 33 27 | (+) 5163 | -0.023319 | | 7 5 1 5 | 7 13 2 1 | 14 53 | (-) 8546 | 0.022048 | | 3 5 5 5 | 4 13 1 1 | 35 53 | (-) 8567 | -0.030309 | | 1 5 7 5 | 1 13 1 1 | 42 53 | (-) 8574 | -0.035647 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9901 Printed all single excitations greater than 0.198999 Printed all double excitations greater than 0.019988 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.9381 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8512 % Double Excitation Contribution (+/-): 0.2875 % / 0.8613 % ||T1||/||T2|| : 9.2763 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 | | 0.987171 | +-----------------------------------------------------------------------------+ | 5 7 2 6 | 2 5 1 1 | 16 28 | (+) 5200 | -0.028335 | | 3 5 5 5 | 4 14 1 1 | 35 54 | (-) 8621 | 0.021780 | | 1 5 7 5 | 8 14 1 1 | 49 54 | (-) 8635 | -0.035779 | | 7 6 1 6 | 2 1 1 1 | 2 55 | (-) 8642 | -0.040569 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9893 Printed all single excitations greater than 0.198848 Printed all double excitations greater than 0.021436 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 34.8108 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 2.5578 % Double Excitation Contribution (+/-): 9.0433 % / 88.3989 % ||T1||/||T2|| : 0.1620 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 | | 0.062407 | | 5 3 | 1 1 | 18 | | -0.145066 | +-----------------------------------------------------------------------------+ | 5 5 1 7 | 8 10 1 1 | 8 50 | (-) 3389 | 0.381966 | | 1 5 5 7 | 2 4 1 1 | 44 44 | (+) 3011 | -0.292237 | | 1 5 5 7 | 2 4 1 1 | 44 44 | (-) 3011 | -0.303902 | | 3 5 6 6 | 7 8 1 1 | 30 45 | (-) 11054 | 0.764964 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9663 Printed all single excitations greater than 0.031986 Printed all double excitations greater than 0.197426 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= 0.732712 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.581139 15.813608 2 0.731766 19.912365 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= 0.731766 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.581137 15.813546 2 0.731763 19.912294 Converged root to diff. 0.000003 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 7 2 -197.391354518678213 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.8135 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0288 % Double Excitation Contribution (+/-): 0.2595 % / 0.7117 % ||T1||/||T2|| : 10.0976 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 | | 0.988572 | +-----------------------------------------------------------------------------+ | 2 7 5 6 | 2 4 1 1 | 33 27 | (+) 5163 | -0.022513 | | 7 5 1 5 | 7 13 2 1 | 14 53 | (-) 8546 | 0.021682 | | 3 5 5 5 | 4 13 1 1 | 35 53 | (-) 8567 | -0.029447 | | 1 5 7 5 | 1 13 1 1 | 42 53 | (-) 8574 | -0.034753 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9901 Printed all single excitations greater than 0.199026 Printed all double excitations greater than 0.019710 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.9123 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8907 % Double Excitation Contribution (+/-): 0.2772 % / 0.8321 % ||T1||/||T2|| : 9.4419 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 | | 0.987330 | +-----------------------------------------------------------------------------+ | 5 7 2 6 | 2 5 1 1 | 16 28 | (+) 5200 | -0.027357 | | 3 5 5 5 | 4 14 1 1 | 35 54 | (-) 8621 | 0.021384 | | 1 5 7 5 | 8 14 1 1 | 49 54 | (-) 8635 | -0.034764 | | 7 6 1 6 | 2 1 1 1 | 2 55 | (-) 8642 | -0.039525 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9893 Printed all single excitations greater than 0.198888 Printed all double excitations greater than 0.021064 Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.581137 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.580950 15.808448 Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.580950 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.580949 15.808437 Converged root to diff. 0.000000 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 7 1 -197.542168492533335 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.8084 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0350 % Double Excitation Contribution (+/-): 0.2579 % / 0.7071 % ||T1||/||T2|| : 10.1305 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 | | 0.988601 | +-----------------------------------------------------------------------------+ | 2 7 5 6 | 2 4 1 1 | 33 27 | (+) 5163 | -0.022339 | | 7 5 1 5 | 7 13 2 1 | 14 53 | (-) 8546 | 0.021597 | | 3 5 5 5 | 4 13 1 1 | 35 53 | (-) 8567 | -0.029257 | | 1 5 7 5 | 1 13 1 1 | 42 53 | (-) 8574 | -0.034555 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9901 Printed all single excitations greater than 0.199033 Printed all double excitations greater than 0.019647 ******************************************************************************* -------------------------- 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= 1.509771 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.6510437909 17.7158027306 2 0.6551139011 17.8265560632 3 1.2507853697 34.0356012580 Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -197.472074080127243 @@ 8 2 -197.468003969921426 @@ 8 3 -196.872332501327520 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 17.7158 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.7227 % Double Excitation Contribution : 3.2773 % ||T1||/||T2|| : 5.4326 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 | | 0.694452 | | 3 6 | 1 1 | 24 | | 0.694452 | +-----------------------------------------------------------------------------+ | 3 5 6 5 | 5 4 1 1 | 28 44 | 10004 | 0.054991 | | 2 5 7 5 | 5 4 1 1 | 35 44 | 10011 | 0.046889 | | 4 6 5 6 | 3 3 1 1 | 23 57 | 10480 | 0.046889 | | 3 6 6 6 | 7 3 1 1 | 30 57 | 10487 | 0.054991 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9874 Printed all single excitations greater than 0.196695 Printed all double excitations greater than 0.036206 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.8266 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8558 % Double Excitation Contribution : 3.1442 % ||T1||/||T2|| : 5.5502 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 | | 0.694808 | | 3 6 | 1 1 | 24 | | -0.694808 | +-----------------------------------------------------------------------------+ | 3 5 6 5 | 5 4 1 1 | 28 44 | 10004 | -0.054832 | | 2 5 7 5 | 5 4 1 1 | 35 44 | 10011 | -0.044705 | | 4 6 5 6 | 3 3 1 1 | 23 57 | 10480 | 0.044705 | | 3 6 6 6 | 7 3 1 1 | 30 57 | 10487 | 0.054831 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9877 Printed all single excitations greater than 0.196831 Printed all double excitations greater than 0.035464 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 34.0356 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0115 % Double Excitation Contribution : 99.9885 % ||T1||/||T2|| : 0.0107 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 | | -0.003023 | | 2 7 | 2 1 | 32 | | -0.005986 | | 2 7 | 3 1 | 33 | | 0.003289 | | 3 6 | 1 1 | 24 | | -0.003023 | | 3 6 | 2 1 | 25 | | -0.005986 | | 3 6 | 3 1 | 26 | | 0.003288 | +-----------------------------------------------------------------------------+ | 1 8 6 6 | 3 2 1 1 | 41 39 | 4646 | 0.671623 | | 3 5 5 6 | 7 5 1 1 | 38 42 | 7721 | 0.671665 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9499 Printed all single excitations greater than 0.002143 Printed all double excitations greater than 0.199989 Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 44 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 45 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 1.250785 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.650533 17.701908 2 0.654586 17.812194 3 1.269667 34.549395 Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 44 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 45 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 1.269667 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.650565 17.702774 2 0.654619 17.813088 3 1.268401 34.514960 Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 44 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 45 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 1.268401 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.650562 17.702701 2 0.654616 17.813013 3 1.268487 34.517283 Converged root to diff. -0.000085 for root 3 in 4 iterations Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 8 3 -196.854631035517514 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 17.7027 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.7700 % Double Excitation Contribution : 3.2300 % ||T1||/||T2|| : 5.4736 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 | | 0.694622 | | 3 6 | 1 1 | 24 | | 0.694623 | +-----------------------------------------------------------------------------+ | 3 5 6 5 | 5 4 1 1 | 28 44 | 10004 | 0.054288 | | 2 5 7 5 | 5 4 1 1 | 35 44 | 10011 | 0.046196 | | 4 6 5 6 | 3 3 1 1 | 23 57 | 10480 | 0.046196 | | 3 6 6 6 | 7 3 1 1 | 30 57 | 10487 | 0.054288 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9875 Printed all single excitations greater than 0.196744 Printed all double excitations greater than 0.035944 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.8130 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9016 % Double Excitation Contribution : 3.0984 % ||T1||/||T2|| : 5.5924 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 | | 0.694972 | | 3 6 | 1 1 | 24 | | -0.694972 | +-----------------------------------------------------------------------------+ | 3 5 6 5 | 5 4 1 1 | 28 44 | 10004 | -0.054120 | | 2 5 7 5 | 5 4 1 1 | 35 44 | 10011 | -0.044019 | | 4 6 5 6 | 3 3 1 1 | 23 57 | 10480 | 0.044019 | | 3 6 6 6 | 7 3 1 1 | 30 57 | 10487 | 0.054120 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9878 Printed all single excitations greater than 0.196877 Printed all double excitations greater than 0.035204 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 34.5173 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0120 % Double Excitation Contribution : 99.9880 % ||T1||/||T2|| : 0.0110 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 | | -0.003179 | | 2 7 | 2 1 | 32 | | -0.006111 | | 2 7 | 3 1 | 33 | | 0.003320 | | 3 6 | 1 1 | 24 | | -0.003179 | | 3 6 | 2 1 | 25 | | -0.006111 | | 3 6 | 3 1 | 26 | | 0.003320 | +-----------------------------------------------------------------------------+ | 1 8 6 6 | 3 2 1 1 | 41 39 | 4646 | 0.670847 | | 3 5 5 6 | 7 5 1 1 | 38 42 | 7721 | 0.670897 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9488 Printed all single excitations greater than 0.002195 Printed all double excitations greater than 0.199988 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= 0.654616 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.649700 17.679237 2 0.653723 17.788710 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= 0.653723 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.649699 17.679203 2 0.653722 17.788675 Converged root to diff. 0.000001 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 8 2 -197.469396086778147 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 17.6792 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8621 % Double Excitation Contribution : 3.1379 % ||T1||/||T2|| : 5.5560 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 | | 0.694955 | | 3 6 | 1 1 | 24 | | 0.694955 | +-----------------------------------------------------------------------------+ | 3 5 6 5 | 5 4 1 1 | 28 44 | 10004 | 0.052944 | | 2 5 7 5 | 5 4 1 1 | 35 44 | 10011 | 0.044884 | | 4 6 5 6 | 3 3 1 1 | 23 57 | 10480 | 0.044884 | | 3 6 6 6 | 7 3 1 1 | 30 57 | 10487 | 0.052944 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9877 Printed all single excitations greater than 0.196837 Printed all double excitations greater than 0.035428 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.7887 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9908 % Double Excitation Contribution : 3.0092 % ||T1||/||T2|| : 5.6772 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 | | 0.695293 | | 3 6 | 1 1 | 24 | | -0.695293 | +-----------------------------------------------------------------------------+ | 3 5 6 5 | 5 4 1 1 | 28 44 | 10004 | -0.052764 | | 2 5 7 5 | 5 4 1 1 | 35 44 | 10011 | -0.042724 | | 4 6 5 6 | 3 3 1 1 | 23 57 | 10480 | 0.042724 | | 3 6 6 6 | 7 3 1 1 | 30 57 | 10487 | 0.052764 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9880 Printed all single excitations greater than 0.196968 Printed all double excitations greater than 0.034694 Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.649699 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.649693 17.679050 Converged root to diff. 0.000006 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 8 1 -197.473424704394660 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 17.6791 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8621 % Double Excitation Contribution : 3.1379 % ||T1||/||T2|| : 5.5560 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 | | 0.694955 | | 3 6 | 1 1 | 24 | | 0.694955 | +-----------------------------------------------------------------------------+ | 3 5 6 5 | 5 4 1 1 | 28 44 | 10004 | 0.052944 | | 2 5 7 5 | 5 4 1 1 | 35 44 | 10011 | 0.044884 | | 4 6 5 6 | 3 3 1 1 | 23 57 | 10480 | 0.044884 | | 3 6 6 6 | 7 3 1 1 | 30 57 | 10487 | 0.052944 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9877 Printed all single excitations greater than 0.196837 Printed all double excitations greater than 0.035428 ******************************************************************************* -------------------------- 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= 1.499870 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.6355153206 17.2932515605 2 0.6573938778 17.8885973855 3 1.2429686790 33.8228982843 Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -197.487602550376494 @@ 8 2 -197.465723993210418 @@ 8 3 -196.880149192023055 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 17.2933 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0390 % Double Excitation Contribution (+/-): 0.2345 % / 0.7265 % ||T1||/||T2|| : 10.1518 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 | | 0.702040 | | 3 6 | 1 1 | 24 | | 0.702040 | +-----------------------------------------------------------------------------+ | 3 5 6 5 | 5 4 1 1 | 28 44 | (-) 10004 | -0.026003 | | 2 5 7 5 | 5 4 1 1 | 35 44 | (-) 10011 | -0.022719 | | 4 6 5 6 | 3 3 1 1 | 23 57 | (-) 10480 | -0.022719 | | 3 6 6 6 | 7 3 1 1 | 30 57 | (-) 10487 | -0.026003 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9940 Printed all single excitations greater than 0.199037 Printed all double excitations greater than 0.019606 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.8886 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9610 % Double Excitation Contribution (+/-): 0.2557 % / 0.7833 % ||T1||/||T2|| : 9.7594 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 | | -0.702340 | | 3 6 | 1 1 | 24 | | 0.702340 | +-----------------------------------------------------------------------------+ | 3 5 6 5 | 5 4 1 1 | 28 44 | (-) 10004 | -0.026197 | | 2 5 7 5 | 5 4 1 1 | 35 44 | (-) 10011 | -0.023776 | | 4 6 5 6 | 3 3 1 1 | 23 57 | (-) 10480 | 0.023776 | | 3 6 6 6 | 7 3 1 1 | 30 57 | (-) 10487 | 0.026197 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9945 Printed all single excitations greater than 0.198958 Printed all double excitations greater than 0.020386 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 33.8229 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0103 % Double Excitation Contribution (+/-): 0.0678 % / 99.9220 % ||T1||/||T2|| : 0.0101 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 | | 0.004883 | | 2 7 | 2 1 | 32 | | 0.003201 | | 3 6 | 1 1 | 24 | | 0.004883 | | 3 6 | 2 1 | 25 | | 0.003201 | | 6 3 | 1 1 | 14 | | -0.003740 | | 7 2 | 1 1 | 7 | | -0.003740 | +-----------------------------------------------------------------------------+ | 1 8 6 6 | 3 2 1 1 | 41 39 | (-) 4646 | 0.692788 | | 3 5 5 6 | 7 5 1 1 | 38 42 | (-) 7721 | 0.692788 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9798 Printed all single excitations greater than 0.002027 Printed all double excitations greater than 0.199990 Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 47 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 48 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 1.242969 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.634961 17.278166 2 0.656864 17.874167 3 1.261382 34.323940 Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 47 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 48 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 1.261382 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.634996 17.279108 2 0.656896 17.875060 3 1.260167 34.290887 Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 47 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 48 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 1.260167 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.634992 17.279003 2 0.656892 17.874953 3 1.260247 34.293079 Converged root to diff. -0.000081 for root 3 in 4 iterations Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 8 3 -196.862870384396302 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 17.2790 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0536 % Double Excitation Contribution (+/-): 0.2309 % / 0.7155 % ||T1||/||T2|| : 10.2306 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 | | 0.702091 | | 3 6 | 1 1 | 24 | | 0.702091 | +-----------------------------------------------------------------------------+ | 3 5 6 5 | 5 4 1 1 | 28 44 | (-) 10004 | -0.025659 | | 2 5 7 5 | 5 4 1 1 | 35 44 | (-) 10011 | -0.022379 | | 4 6 5 6 | 3 3 1 1 | 23 57 | (-) 10480 | -0.022379 | | 3 6 6 6 | 7 3 1 1 | 30 57 | (-) 10487 | -0.025659 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9941 Printed all single excitations greater than 0.199051 Printed all double excitations greater than 0.019456 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.8750 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9771 % Double Excitation Contribution (+/-): 0.2517 % / 0.7713 % ||T1||/||T2|| : 9.8367 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 | | -0.702397 | | 3 6 | 1 1 | 24 | | 0.702397 | +-----------------------------------------------------------------------------+ | 3 5 6 5 | 5 4 1 1 | 28 44 | (-) 10004 | -0.025836 | | 2 5 7 5 | 5 4 1 1 | 35 44 | (-) 10011 | -0.023422 | | 4 6 5 6 | 3 3 1 1 | 23 57 | (-) 10480 | 0.023422 | | 3 6 6 6 | 7 3 1 1 | 30 57 | (-) 10487 | 0.025836 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9946 Printed all single excitations greater than 0.198974 Printed all double excitations greater than 0.020228 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 34.2931 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0110 % Double Excitation Contribution (+/-): 0.0708 % / 99.9183 % ||T1||/||T2|| : 0.0105 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 | | 0.004974 | | 2 7 | 2 1 | 32 | | 0.003326 | | 3 6 | 1 1 | 24 | | 0.004974 | | 3 6 | 2 1 | 25 | | 0.003326 | | 6 3 | 1 1 | 14 | | -0.003948 | | 7 2 | 1 1 | 7 | | -0.003948 | +-----------------------------------------------------------------------------+ | 1 8 6 6 | 3 2 1 1 | 41 39 | (-) 4646 | 0.692152 | | 3 5 5 6 | 7 5 1 1 | 38 42 | (-) 7721 | 0.692152 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9789 Printed all single excitations greater than 0.002093 Printed all double excitations greater than 0.199989 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= 0.656892 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.634052 17.253431 2 0.655995 17.850539 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= 0.655995 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.634050 17.253378 2 0.655993 17.850485 Converged root to diff. 0.000002 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 8 2 -197.467124604750722 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 17.2534 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0817 % Double Excitation Contribution (+/-): 0.2240 % / 0.6943 % ||T1||/||T2|| : 10.3873 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 | | 0.702192 | | 3 6 | 1 1 | 24 | | 0.702192 | +-----------------------------------------------------------------------------+ | 3 5 6 5 | 5 4 1 1 | 28 44 | (-) 10004 | -0.025010 | | 2 5 7 5 | 5 4 1 1 | 35 44 | (-) 10011 | -0.021745 | | 4 6 5 6 | 3 3 1 1 | 23 57 | (-) 10480 | -0.021745 | | 3 6 6 6 | 7 3 1 1 | 30 57 | (-) 10487 | -0.025010 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9942 Printed all single excitations greater than 0.199080 Printed all double excitations greater than 0.019166 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.8505 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0080 % Double Excitation Contribution (+/-): 0.2438 % / 0.7482 % ||T1||/||T2|| : 9.9904 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 | | -0.702508 | | 3 6 | 1 1 | 24 | | 0.702508 | +-----------------------------------------------------------------------------+ | 3 5 6 5 | 5 4 1 1 | 28 44 | (-) 10004 | -0.025164 | | 2 5 7 5 | 5 4 1 1 | 35 44 | (-) 10011 | -0.022756 | | 4 6 5 6 | 3 3 1 1 | 23 57 | (-) 10480 | 0.022756 | | 3 6 6 6 | 7 3 1 1 | 30 57 | (-) 10487 | 0.025164 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9947 Printed all single excitations greater than 0.199006 Printed all double excitations greater than 0.019920 Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.634050 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.634026 17.252732 Converged root to diff. 0.000024 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 8 1 -197.489091631254610 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 17.2527 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0825 % Double Excitation Contribution (+/-): 0.2238 % / 0.6937 % ||T1||/||T2|| : 10.3921 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 | | 0.702195 | | 3 6 | 1 1 | 24 | | 0.702195 | +-----------------------------------------------------------------------------+ | 3 5 6 5 | 5 4 1 1 | 28 44 | (-) 10004 | -0.024992 | | 2 5 7 5 | 5 4 1 1 | 35 44 | (-) 10011 | -0.021727 | | 4 6 5 6 | 3 3 1 1 | 23 57 | (-) 10480 | -0.021727 | | 3 6 6 6 | 7 3 1 1 | 30 57 | (-) 10487 | -0.024992 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9942 Printed all single excitations greater than 0.199080 Printed all double excitations greater than 0.019157 ******************************************************************************* ******************************************************************************* * * * * * SUMMARY OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* Total SCF energy: -197.6343914069 Total MP2 energy: -198.1077614149 Total CC2 energy: -198.1094897693 +=============================================================================+ | sym. | Exci. | CC2 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1Ag | 1 | 0.9253038 | 25.17880 | 203080.718 | 98.06 | | ^1Ag | 2 | 1.0358141 | 28.18594 | 227334.916 | 97.35 | | ^1Ag | 3 | 1.2839155 | 34.93712 | 281786.881 | 97.01 | +-----------------------------------------------------------------------------+ | ^3Ag | 1 | 0.8620423 | 23.45736 | 189196.408 | 99.41 | | ^3Ag | 2 | 0.8974400 | 24.42058 | 196965.312 | 99.29 | | ^3Ag | 3 | 1.2046240 | 32.77949 | 264384.416 | 99.09 | +-----------------------------------------------------------------------------+ | ^1B3u | 1 | 0.5689262 | 15.48127 | 124864.866 | 96.91 | | ^1B3u | 2 | 1.2482368 | 33.96625 | 273956.308 | 97.79 | | ^1B3u | 3 | 1.2952022 | 35.24424 | 284264.023 | 97.07 | +-----------------------------------------------------------------------------+ | ^3B3u | 1 | 0.5480308 | 14.91268 | 120278.854 | 98.97 | | ^3B3u | 2 | 1.1935243 | 32.47745 | 261948.300 | 99.37 | | ^3B3u | 3 | 1.2787530 | 34.79664 | 280653.839 | 99.06 | +-----------------------------------------------------------------------------+ | ^1B2u | 1 | 0.5689262 | 15.48127 | 124864.866 | 96.91 | | ^1B2u | 2 | 1.2482368 | 33.96625 | 273956.308 | 97.79 | | ^1B2u | 3 | 1.2952022 | 35.24424 | 284264.023 | 97.07 | +-----------------------------------------------------------------------------+ | ^3B2u | 1 | 0.5480308 | 14.91268 | 120278.854 | 98.97 | | ^3B2u | 2 | 1.1935243 | 32.47745 | 261948.300 | 99.37 | | ^3B2u | 3 | 1.2787530 | 34.79664 | 280653.839 | 99.06 | +-----------------------------------------------------------------------------+ | ^1B1g | 1 | 0.9204376 | 25.04638 | 202012.696 | 97.79 | | ^1B1g | 2 | 0.9253038 | 25.17880 | 203080.718 | 97.62 | | ^1B1g | 3 | 1.4202143 | 38.64600 | 311701.003 | 95.71 | +-----------------------------------------------------------------------------+ | ^3B1g | 1 | 0.8974407 | 24.42060 | 196965.475 | 99.29 | | ^3B1g | 2 | 0.9213087 | 25.07009 | 202203.896 | 99.22 | | ^3B1g | 3 | 1.4066787 | 38.27767 | 308730.282 | 98.61 | +-----------------------------------------------------------------------------+ | ^1B1u | 1 | 0.6469132 | 17.60340 | 141981.040 | 97.62 | | ^1B1u | 2 | 0.6847601 | 18.63327 | 150287.459 | 97.36 | | ^1B1u | 3 | 1.1932543 | 32.47010 | 261889.055 | 96.48 | +-----------------------------------------------------------------------------+ | ^3B1u | 1 | 0.6021908 | 16.38644 | 132165.600 | 99.31 | | ^3B1u | 2 | 0.6304075 | 17.15426 | 138358.456 | 99.23 | | ^3B1u | 3 | 1.1576569 | 31.50145 | 254076.325 | 98.90 | +-----------------------------------------------------------------------------+ | ^1B2g | 1 | 0.5972092 | 16.25089 | 131072.266 | 97.52 | | ^1B2g | 2 | 0.7370269 | 20.05552 | 161758.711 | 97.17 | | ^1B2g | 3 | 1.3479894 | 36.68066 | 295849.474 | 94.85 | +-----------------------------------------------------------------------------+ | ^3B2g | 1 | 0.5772677 | 15.70825 | 126695.622 | 99.19 | | ^3B2g | 2 | 0.7270984 | 19.78535 | 159579.660 | 99.08 | | ^3B2g | 3 | 1.3360618 | 36.35609 | 293231.673 | 98.21 | +-----------------------------------------------------------------------------+ | ^1B3g | 1 | 0.5972092 | 16.25089 | 131072.266 | 97.52 | | ^1B3g | 2 | 0.7370269 | 20.05552 | 161758.711 | 97.17 | | ^1B3g | 3 | 1.3479894 | 36.68066 | 295849.474 | 94.85 | +-----------------------------------------------------------------------------+ | ^3B3g | 1 | 0.5772677 | 15.70825 | 126695.622 | 99.19 | | ^3B3g | 2 | 0.7270984 | 19.78535 | 159579.660 | 99.08 | | ^3B3g | 3 | 1.3360618 | 36.35609 | 293231.673 | 98.21 | +-----------------------------------------------------------------------------+ | ^1Au | 1 | 0.6469132 | 17.60340 | 141981.034 | 97.62 | | ^1Au | 2 | 0.6506628 | 17.70544 | 142803.975 | 97.68 | | ^1Au | 3 | 1.6991047 | 46.23499 | 372910.366 | 95.73 | +-----------------------------------------------------------------------------+ | ^3Au | 1 | 0.6304075 | 17.15426 | 138358.460 | 99.23 | | ^3Au | 2 | 0.6526535 | 17.75960 | 143240.880 | 99.17 | | ^3Au | 3 | 1.6846462 | 45.84156 | 369737.104 | 98.62 | +=============================================================================+ Total energies in Hartree: 1 ^1Ag -197.1841859245 2 ^1Ag -197.0736756658 3 ^1Ag -196.8255742584 1 ^3Ag -197.2474474985 2 ^3Ag -197.2120497660 3 ^3Ag -196.9048657251 1 ^1B3u -197.5405635747 2 ^1B3u -196.8612529733 3 ^1B3u -196.8142875701 1 ^3B3u -197.5614589809 2 ^3B3u -196.9159654852 3 ^3B3u -196.8307367754 1 ^1B2u -197.5405635747 2 ^1B2u -196.8612529733 3 ^1B2u -196.8142875701 1 ^3B2u -197.5614589809 2 ^3B2u -196.9159654852 3 ^3B2u -196.8307367754 1 ^1B1g -197.1890521915 2 ^1B1g -197.1841859273 3 ^1B1g -196.6892754864 1 ^3B1g -197.2120490238 2 ^3B1g -197.1881810224 3 ^3B1g -196.7028110888 1 ^1B1u -197.4625765472 2 ^1B1u -197.4247297163 3 ^1B1u -196.9162354264 1 ^3B1u -197.5072989828 2 ^3B1u -197.4790822530 3 ^3B1u -196.9518328415 1 ^1B2g -197.5122805766 2 ^1B2g -197.3724628467 3 ^1B2g -196.7615003668 1 ^3B2g -197.5322220357 2 ^3B2g -197.3823913325 3 ^3B2g -196.7734279467 1 ^1B3g -197.5122805766 2 ^1B3g -197.3724628467 3 ^1B3g -196.7615003668 1 ^3B3g -197.5322220357 2 ^3B3g -197.3823913325 3 ^3B3g -196.7734279467 1 ^1Au -197.4625765719 2 ^1Au -197.4588269791 3 ^1Au -196.4103851052 1 ^3Au -197.4790822324 2 ^3Au -197.4568362928 3 ^3Au -196.4248435508 Total SCF energy: -197.6343914069 Total RSTAR energy: -198.1094897693 Total CCSD energy: -198.1136857494 +=============================================================================+ | sym. | Exci. | CCSD Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1Ag | 1 | 0.9246288 | 25.16043 | 202932.564 | 97.79 | | ^1Ag | 2 | 1.0425047 | 28.36800 | 228803.332 | 97.31 | | ^1Ag | 3 | 1.2860122 | 34.99417 | 282247.053 | 96.45 | +-----------------------------------------------------------------------------+ | ^3Ag | 1 | 0.8614940 | 23.44244 | 189076.074 | 99.42 | | ^3Ag | 2 | 0.8974531 | 24.42094 | 196968.182 | 99.28 | | ^3Ag | 3 | 1.2045667 | 32.77793 | 264371.826 | 99.05 | +-----------------------------------------------------------------------------+ | ^1B3u | 1 | 0.5755742 | 15.66217 | 126323.925 | 96.94 | | ^1B3u | 2 | 1.2475147 | 33.94660 | 273797.828 | 97.20 | | ^1B3u | 3 | 1.2944452 | 35.22365 | 284097.878 | 96.38 | +-----------------------------------------------------------------------------+ | ^3B3u | 1 | 0.5541839 | 15.08011 | 121629.297 | 99.07 | | ^3B3u | 2 | 1.1919590 | 32.43485 | 261604.756 | 99.28 | | ^3B3u | 3 | 1.2778063 | 34.77088 | 280446.055 | 98.99 | +-----------------------------------------------------------------------------+ | ^1B2u | 1 | 0.5755742 | 15.66217 | 126323.925 | 96.94 | | ^1B2u | 2 | 1.2475147 | 33.94660 | 273797.828 | 97.20 | | ^1B2u | 3 | 1.2944452 | 35.22365 | 284097.878 | 96.38 | +-----------------------------------------------------------------------------+ | ^3B2u | 1 | 0.5541839 | 15.08011 | 121629.297 | 99.07 | | ^3B2u | 2 | 1.1919590 | 32.43485 | 261604.756 | 99.28 | | ^3B2u | 3 | 1.2778063 | 34.77088 | 280446.055 | 98.99 | +-----------------------------------------------------------------------------+ | ^1B1g | 1 | 0.9203461 | 25.04389 | 201992.613 | 97.51 | | ^1B1g | 2 | 0.9246287 | 25.16043 | 202932.534 | 97.25 | | ^1B1g | 3 | 1.4134281 | 38.46134 | 310211.608 | 87.38 | +-----------------------------------------------------------------------------+ | ^3B1g | 1 | 0.8974551 | 24.42100 | 196968.632 | 99.28 | | ^3B1g | 2 | 0.9207342 | 25.05445 | 202077.792 | 99.19 | | ^3B1g | 3 | 1.4055557 | 38.24712 | 308483.821 | 98.04 | +-----------------------------------------------------------------------------+ | ^1B1u | 1 | 0.6477511 | 17.62620 | 142164.924 | 97.35 | | ^1B1u | 2 | 0.6873248 | 18.70306 | 150850.349 | 97.16 | | ^1B1u | 3 | 1.2006729 | 32.67197 | 263517.247 | 96.31 | +-----------------------------------------------------------------------------+ | ^3B1u | 1 | 0.6025709 | 16.39679 | 132249.022 | 99.31 | | ^3B1u | 2 | 0.6316065 | 17.18689 | 138621.597 | 99.23 | | ^3B1u | 3 | 1.1622030 | 31.62515 | 255074.071 | 98.96 | +-----------------------------------------------------------------------------+ | ^1B2g | 1 | 0.5986325 | 16.28962 | 131384.639 | 97.27 | | ^1B2g | 2 | 0.7392650 | 20.11643 | 162249.921 | 96.95 | | ^1B2g | 3 | 1.3527638 | 36.81057 | 296897.323 | 91.62 | +-----------------------------------------------------------------------------+ | ^3B2g | 1 | 0.5788799 | 15.75212 | 127049.462 | 99.20 | | ^3B2g | 2 | 0.7291976 | 19.84248 | 160040.375 | 99.11 | | ^3B2g | 3 | 1.3407355 | 36.48327 | 294257.432 | 97.56 | +-----------------------------------------------------------------------------+ | ^1B3g | 1 | 0.5986325 | 16.28962 | 131384.639 | 97.27 | | ^1B3g | 2 | 0.7392650 | 20.11643 | 162249.921 | 96.95 | | ^1B3g | 3 | 1.3527638 | 36.81057 | 296897.323 | 91.62 | +-----------------------------------------------------------------------------+ | ^3B3g | 1 | 0.5788799 | 15.75212 | 127049.462 | 99.20 | | ^3B3g | 2 | 0.7291976 | 19.84248 | 160040.375 | 99.11 | | ^3B3g | 3 | 1.3407355 | 36.48327 | 294257.432 | 97.56 | +-----------------------------------------------------------------------------+ | ^1Au | 1 | 0.6477515 | 17.62621 | 142165.015 | 97.35 | | ^1Au | 2 | 0.6516464 | 17.73220 | 143019.846 | 97.47 | | ^1Au | 3 | 1.5097706 | 41.08295 | 331356.335 | 0.02 | +-----------------------------------------------------------------------------+ | ^3Au | 1 | 0.6316065 | 17.18689 | 138621.605 | 99.23 | | ^3Au | 2 | 0.6537446 | 17.78929 | 143480.346 | 99.17 | | ^3Au | 3 | 1.4998699 | 40.81354 | 329183.395 | 0.03 | +=============================================================================+ Total energies in Hartree: 1 ^1Ag -197.1890569473 2 ^1Ag -197.0711810517 3 ^1Ag -196.8276735385 1 ^3Ag -197.2521917603 2 ^3Ag -197.2162326678 3 ^3Ag -196.9091190692 1 ^1B3u -197.5381115929 2 ^1B3u -196.8661710436 3 ^1B3u -196.8192405592 1 ^3B3u -197.5595018910 2 ^3B3u -196.9217267655 3 ^3B3u -196.8358794886 1 ^1B2u -197.5381115929 2 ^1B2u -196.8661710436 3 ^1B2u -196.8192405592 1 ^3B2u -197.5595018910 2 ^3B2u -196.9217267655 3 ^3B2u -196.8358794886 1 ^1B1g -197.1933396756 2 ^1B1g -197.1890570831 3 ^1B1g -196.7002576509 1 ^3B1g -197.2162306173 2 ^3B1g -197.1929515738 3 ^3B1g -196.7081300278 1 ^1B1u -197.4659346892 2 ^1B1u -197.4263609791 3 ^1B1u -196.9130128174 1 ^3B1u -197.5111148611 2 ^3B1u -197.4820792742 3 ^3B1u -196.9514827551 1 ^1B2g -197.5150532813 2 ^1B2g -197.3744207079 3 ^1B2g -196.7609219989 1 ^3B2g -197.5348058020 2 ^3B2g -197.3844881401 3 ^3B2g -196.7729502269 1 ^1B3g -197.5150532813 2 ^1B3g -197.3744207079 3 ^1B3g -196.7609219989 1 ^3B3g -197.5348058020 2 ^3B3g -197.3844881401 3 ^3B3g -196.7729502269 1 ^1Au -197.4659342739 2 ^1Au -197.4620393758 3 ^1Au -196.6039151849 1 ^3Au -197.4820792389 2 ^3Au -197.4599411826 3 ^3Au -196.6138158291 Total SCF energy: -197.6343914069 Total RSTAR energy: -198.1136857494 Total CC3 energy: -198.1231178710 +=============================================================================+ | sym. | Exci. | CC3 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1Ag | 1 | 0.9262229 | 25.20381 | 203282.422 | 97.43 | | ^1Ag | 2 | 1.0430275 | 28.38222 | 228918.082 | 96.68 | | ^1Ag | 3 | 1.2787266 | 34.79592 | 280648.054 | 78.69 | +-----------------------------------------------------------------------------+ | ^3Ag | 1 | 0.8644684 | 23.52338 | 189728.892 | 99.32 | | ^3Ag | 2 | 0.8996867 | 24.48172 | 197458.405 | 99.16 | | ^3Ag | 3 | 1.2061595 | 32.82127 | 264721.401 | 98.79 | +-----------------------------------------------------------------------------+ | ^1B3u | 1 | 0.5779729 | 15.72744 | 126850.381 | 96.19 | | ^1B3u | 2 | 1.2471361 | 33.93630 | 273714.744 | 95.75 | | ^1B3u | 3 | 1.2948329 | 35.23419 | 284182.963 | 32.40 | +-----------------------------------------------------------------------------+ | ^3B3u | 1 | 0.5571378 | 15.16049 | 122277.606 | 98.83 | | ^3B3u | 2 | 1.1923581 | 32.44571 | 261692.354 | 98.96 | | ^3B3u | 3 | 1.2650124 | 34.42274 | 277638.133 | 3.85 | +-----------------------------------------------------------------------------+ | ^1B2u | 1 | 0.5779729 | 15.72744 | 126850.381 | 96.19 | | ^1B2u | 2 | 1.2471361 | 33.93630 | 273714.744 | 95.75 | | ^1B2u | 3 | 1.2948329 | 35.23419 | 284182.963 | 32.40 | +-----------------------------------------------------------------------------+ | ^3B2u | 1 | 0.5571378 | 15.16049 | 122277.606 | 98.83 | | ^3B2u | 2 | 1.1923581 | 32.44571 | 261692.354 | 98.96 | | ^3B2u | 3 | 1.2650124 | 34.42274 | 277638.133 | 3.85 | +-----------------------------------------------------------------------------+ | ^1B1g | 1 | 0.9222497 | 25.09569 | 202410.410 | 97.07 | | ^1B1g | 2 | 0.9262248 | 25.20386 | 203282.834 | 96.76 | | ^1B1g | 3 | 1.2679933 | 34.50385 | 278292.355 | 0.90 | +-----------------------------------------------------------------------------+ | ^3B1g | 1 | 0.8996885 | 24.48177 | 197458.798 | 99.16 | | ^3B1g | 2 | 0.9227810 | 25.11015 | 202527.020 | 99.04 | | ^3B1g | 3 | 1.2222648 | 33.25952 | 268256.109 | 0.34 | +-----------------------------------------------------------------------------+ | ^1B1u | 1 | 0.6496970 | 17.67915 | 142592.007 | 96.86 | | ^1B1u | 2 | 0.6889804 | 18.74811 | 151213.709 | 96.60 | | ^1B1u | 3 | 1.2021092 | 32.71106 | 263832.475 | 94.31 | +-----------------------------------------------------------------------------+ | ^3B1u | 1 | 0.6054785 | 16.47591 | 132887.175 | 99.18 | | ^3B1u | 2 | 0.6340234 | 17.25265 | 139152.046 | 99.08 | | ^3B1u | 3 | 1.1646096 | 31.69064 | 255602.255 | 98.59 | +-----------------------------------------------------------------------------+ | ^1B2g | 1 | 0.6002286 | 16.33305 | 131734.939 | 96.74 | | ^1B2g | 2 | 0.7411480 | 20.16766 | 162663.181 | 96.25 | | ^1B2g | 3 | 1.2972957 | 35.30121 | 284723.502 | 11.54 | +-----------------------------------------------------------------------------+ | ^3B2g | 1 | 0.5809494 | 15.80844 | 127503.650 | 99.03 | | ^3B2g | 2 | 0.7317634 | 19.91229 | 160603.491 | 98.89 | | ^3B2g | 3 | 1.2792743 | 34.81083 | 280768.261 | 2.56 | +-----------------------------------------------------------------------------+ | ^1B3g | 1 | 0.6002286 | 16.33305 | 131734.939 | 96.74 | | ^1B3g | 2 | 0.7411480 | 20.16766 | 162663.181 | 96.25 | | ^1B3g | 3 | 1.2972957 | 35.30121 | 284723.502 | 11.54 | +-----------------------------------------------------------------------------+ | ^3B3g | 1 | 0.5809494 | 15.80844 | 127503.650 | 99.03 | | ^3B3g | 2 | 0.7317634 | 19.91229 | 160603.491 | 98.89 | | ^3B3g | 3 | 1.2792743 | 34.81083 | 280768.261 | 2.56 | +-----------------------------------------------------------------------------+ | ^1Au | 1 | 0.6496932 | 17.67905 | 142591.167 | 96.86 | | ^1Au | 2 | 0.6537218 | 17.78867 | 143475.346 | 96.99 | | ^1Au | 3 | 1.2684868 | 34.51728 | 278400.678 | 0.01 | +-----------------------------------------------------------------------------+ | ^3Au | 1 | 0.6340262 | 17.25273 | 139152.674 | 99.08 | | ^3Au | 2 | 0.6559933 | 17.85048 | 143973.879 | 99.01 | | ^3Au | 3 | 1.2602475 | 34.29308 | 276592.350 | 0.01 | +=============================================================================+ Total energies in Hartree: 1 ^1Ag -197.1968949953 2 ^1Ag -197.0800903344 3 ^1Ag -196.8443912358 1 ^3Ag -197.2586494238 2 ^3Ag -197.2234311700 3 ^3Ag -196.9169584079 1 ^1B3u -197.5451450044 2 ^1B3u -196.8759817212 3 ^1B3u -196.8282850044 1 ^3B3u -197.5659800972 2 ^3B3u -196.9307597618 3 ^3B3u -196.8581054461 1 ^1B2u -197.5451450044 2 ^1B2u -196.8759817212 3 ^1B2u -196.8282850044 1 ^3B2u -197.5659800972 2 ^3B2u -196.9307597618 3 ^3B2u -196.8581054461 1 ^1B1g -197.2008681748 2 ^1B1g -197.1968931191 3 ^1B1g -196.8551245931 1 ^3B1g -197.2234293803 2 ^3B1g -197.2003368612 3 ^3B1g -196.9008530915 1 ^1B1u -197.4734208752 2 ^1B1u -197.4341375113 3 ^1B1u -196.9210086546 1 ^3B1u -197.5176393455 2 ^3B1u -197.4890944923 3 ^3B1u -196.9585082949 1 ^1B2g -197.5228893183 2 ^1B2g -197.3819698803 3 ^1B2g -196.8258221278 1 ^3B2g -197.5421684925 2 ^3B2g -197.3913545187 3 ^3B2g -196.8438435343 1 ^1B3g -197.5228893183 2 ^1B3g -197.3819698803 3 ^1B3g -196.8258221278 1 ^3B3g -197.5421684925 2 ^3B3g -197.3913545187 3 ^3B3g -196.8438435343 1 ^1Au -197.4734247044 2 ^1Au -197.4693960868 3 ^1Au -196.8546310355 1 ^3Au -197.4890916313 2 ^3Au -197.4671246048 3 ^3Au -196.8628703844 1 a.u. = 27.21138 eV. 1 a.u. = 219474.62934 cm-1. ******************************************************************************* ******************************************************************************* * * * * * END OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* CPU and wall time for CC : 11002.869 3224.991 Date and time (Linux) : Wed Oct 9 12:25:51 2019 Host name : nazare089.cluster .-------------------------------------. | End of Coupled Cluster Section (CC) | `-------------------------------------' Total CPU time used in DALTON: 3 hours 3 minutes 24 seconds Total wall time used in DALTON: 53 minutes 45 seconds Date and time (Linux) : Wed Oct 9 12:25:51 2019 Host name : nazare089.cluster