************************************************************************ *************** 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 Jan 22 19:14:35 2020 Host name : nazare070.cluster * Work memory size : 1280000000 = 9.537 gigabytes. * Directories for basis set searches: 1) /home/CEISAM/jacquemin-d/TITOU/HCl/QZ 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 *CCEXCI .NCCEXCI 3 3 3 3 3 3 3 3 **END OF DALTON INPUT Content of the .mol file ---------------------------- BASIS cc-pVQZ CO/Scan Dalton Run w/o symmetry AtomTypes=2 Charge=0 Cartesian Charge=1.0 Atoms=1 H 0.0000000 0.0000000000 0.000 Charge=17.0 Atoms=1 Cl 0.00000000 0.0000000000 2.500 ******************************************************************* *********** 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: CO/Scan 2: Dalton Run w/o symmetry ------------------------------------------------------------------------ Atomic type no. 1 -------------------- Nuclear charge: 1.00000 Number of symmetry independent centers: 1 Number of basis sets to read; 2 Basis set file used for this atomic type with Z = 1 : "/home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis/cc-pVQZ" Atomic type no. 2 -------------------- Nuclear charge: 17.00000 Number of symmetry independent centers: 1 Number of basis sets to read; 2 Basis set file used for this atomic type with Z = 17 : "/home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis/cc-pVQZ" 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: C(oo,v) Symmetry Independent Centres ---------------------------- 17 : 0.00000000 0.00000000 0.07003322 Isotope 1 1 : 0.00000000 0.00000000 -2.42996678 Isotope 1 The following elements were found: X Y SYMGRP: Point group information ------------------------------- @ Full point group is: C(oo,v) @ Represented as: C2v @ * The irrep name for each symmetry: 1: A1 2: B1 3: B2 4: A2 * The point group was generated by: Reflection in the yz-plane Reflection in the xz-plane * Group multiplication table | E C2z Oxz Oyz -----+-------------------- E | E C2z Oxz Oyz C2z | C2z E Oyz Oxz Oxz | Oxz Oyz E C2z Oyz | Oyz Oxz C2z E * Character table | E C2z Oxz Oyz -----+-------------------- A1 | 1 1 1 1 B1 | 1 -1 1 -1 B2 | 1 -1 -1 1 A2 | 1 1 -1 -1 * Direct product table | A1 B1 B2 A2 -----+-------------------- A1 | A1 B1 B2 A2 B1 | B1 A1 A2 B2 B2 | B2 A2 A1 B1 A2 | A2 B2 B1 A1 Isotopic Masses --------------- H 1.007825 Cl 34.968853 Total mass: 35.976678 amu Natural abundance: 75.759 % Center-of-mass coordinates (a.u.): 0.000000 0.000000 -0.000000 Atoms and basis sets -------------------- Number of atom types : 2 Total number of atoms: 2 Basis set used is "cc-pVQZ" from the basis set library. label atoms charge prim cont basis ---------------------------------------------------------------------- H 1 1.0000 37 35 [6s3p2d1f|4s3p2d1f] Cl 1 17.0000 102 74 [16s11p3d2f1g|6s5p3d2f1g] ---------------------------------------------------------------------- total: 2 18.0000 139 109 ---------------------------------------------------------------------- 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 H : 1 x 0.0000000000 2 y 0.0000000000 3 z -2.4299667829 Cl : 4 x 0.0000000000 5 y 0.0000000000 6 z 0.0700332171 Symmetry Coordinates -------------------- Number of coordinates in each symmetry: 2 2 2 0 Symmetry A1 ( 1) 1 H z 3 2 Cl z 6 Symmetry B1 ( 2) 3 H x 1 4 Cl x 4 Symmetry B2 ( 3) 5 H y 2 6 Cl y 5 Interatomic separations (in Angstrom): -------------------------------------- H Cl ------ ------ H : 0.000000 Cl : 1.322943 0.000000 Max interatomic separation is 1.3229 Angstrom ( 2.5000 Bohr) between atoms 2 and 1, "Cl " and "H ". Min HX interatomic separation is 1.3229 Angstrom ( 2.5000 Bohr) Bond distances (Angstrom): -------------------------- atom 1 atom 2 distance ------ ------ -------- bond distance: Cl H 1.322943 Principal moments of inertia (u*A**2) and principal axes -------------------------------------------------------- IA 0.000000 0.000000 0.000000 1.000000 IB 1.714462 0.000000 1.000000 0.000000 IC 1.714462 1.000000 0.000000 0.000000 Rotational constants -------------------- @ The molecule is linear. B = 294774.19 MHz ( 9.832609 cm-1) @ Nuclear repulsion energy : 6.800000000000 Hartree Symmetry Orbitals ----------------- Number of orbitals in each symmetry: 48 25 25 11 Symmetry A1 ( 1) 1 H s 1 2 H s 2 3 H s 3 4 H s 4 5 H pz 7 6 H pz 10 7 H pz 13 8 H dxx 14 9 H dyy 17 10 H dzz 19 11 H dxx 20 12 H dyy 23 13 H dzz 25 14 H fxxz 28 15 H fyyz 33 16 H fzzz 35 17 Cl s 36 18 Cl s 37 19 Cl s 38 20 Cl s 39 21 Cl s 40 22 Cl s 41 23 Cl pz 44 24 Cl pz 47 25 Cl pz 50 26 Cl pz 53 27 Cl pz 56 28 Cl dxx 57 29 Cl dyy 60 30 Cl dzz 62 31 Cl dxx 63 32 Cl dyy 66 33 Cl dzz 68 34 Cl dxx 69 35 Cl dyy 72 36 Cl dzz 74 37 Cl fxxz 77 38 Cl fyyz 82 39 Cl fzzz 84 40 Cl fxxz 87 41 Cl fyyz 92 42 Cl fzzz 94 43 Cl g500 95 44 Cl g500 98 45 Cl g500 100 46 Cl g500 105 47 Cl g500 107 48 Cl g500 109 Symmetry B1 ( 2) 49 H px 5 50 H px 8 51 H px 11 52 H dxz 16 53 H dxz 22 54 H fxxx 26 55 H fxyy 29 56 H fxzz 31 57 Cl px 42 58 Cl px 45 59 Cl px 48 60 Cl px 51 61 Cl px 54 62 Cl dxz 59 63 Cl dxz 65 64 Cl dxz 71 65 Cl fxxx 75 66 Cl fxyy 78 67 Cl fxzz 80 68 Cl fxxx 85 69 Cl fxyy 88 70 Cl fxzz 90 71 Cl g500 97 72 Cl g500 102 73 Cl g500 104 Symmetry B2 ( 3) 74 H py 6 75 H py 9 76 H py 12 77 H dyz 18 78 H dyz 24 79 H fxxy 27 80 H fyyy 32 81 H fyzz 34 82 Cl py 43 83 Cl py 46 84 Cl py 49 85 Cl py 52 86 Cl py 55 87 Cl dyz 61 88 Cl dyz 67 89 Cl dyz 73 90 Cl fxxy 76 91 Cl fyyy 81 92 Cl fyzz 83 93 Cl fxxy 86 94 Cl fyyy 91 95 Cl fyzz 93 96 Cl g500 99 97 Cl g500 106 98 Cl g500 108 Symmetry A2 ( 4) 99 H dxy 15 100 H dxy 21 101 H fxyz 30 102 Cl dxy 58 103 Cl dxy 64 104 Cl dxy 70 105 Cl fxyz 79 106 Cl fxyz 89 107 Cl g500 96 108 Cl g500 101 109 Cl g500 103 Symmetries of electric field: B1 (2) B2 (3) A1 (1) Symmetries of magnetic field: B2 (3) B1 (2) A2 (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 -------------------------------------- au Debye C m (/(10**-30) z -1.23940209 -3.15024569 -10.50808854 Time used in DERHAM is 0.11 seconds Threshold for neglecting two-electron integrals: 1.00D-12 HERMIT - Number of two-electron integrals written: 4120188 ( 22.9% ) HERMIT - Megabytes written: 47.178 Time used in TWOINT is 1.78 seconds Total CPU time used in HERMIT: 2.08 seconds Total wall time used in HERMIT: 0.54 seconds .----------------------------------. | End of Integral Section (HERMIT) | `----------------------------------' .--------------------------------------------. | Starting in Wave Function Section (SIRIUS) | `--------------------------------------------' NCCEXCI for singlet: 3 3 3 3 NCCEXCI for triplet: 3 3 3 3 *** Output from Huckel module : Using EWMO model: T Using EHT model: F Number of Huckel orbitals each symmetry: 9 3 3 1 EWMO - Energy Weighted Maximum Overlap - is a Huckel type method, which normally is better than Extended Huckel Theory. Reference: Linderberg and Ohrn, Propagators in Quantum Chemistry (Wiley, 1973) Huckel EWMO eigenvalues for symmetry : 1 -104.884328 -10.687194 -8.072778 -2.478820 -0.693510 -0.286609 -0.222224 -0.131292 -0.019393 Huckel EWMO eigenvalues for symmetry : 2 -8.072200 -0.506400 -0.055556 Huckel EWMO eigenvalues for symmetry : 3 -8.072200 -0.506400 -0.055556 Huckel EWMO eigenvalues for symmetry : 4 -0.055556 ********************************************************************** *SIRIUS* a direct, restricted step, second order MCSCF program * ********************************************************************** Date and time (Linux) : Wed Jan 22 19:14:36 2020 Host name : nazare070.cluster Title lines from ".mol" input file: CO/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 EWMO " 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 4 (point group: C2v) @ Reference state symmetry 1 (irrep name : A1 ) Orbital specifications ====================== @ Abelian symmetry species All | 1 2 3 4 @ | A1 B1 B2 A2 --- | --- --- --- --- @ Total number of orbitals 109 | 48 25 25 11 @ Number of basis functions 109 | 48 25 25 11 ** Automatic occupation of RHF orbitals ** -- Initial occupation of symmetries is determined from extended Huckel guess. -- Initial occupation of symmetries is : @ Occupied SCF orbitals 9 | 5 2 2 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 -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 ) CPU time used in FORMSUP is 0.80 seconds WALL time used in FORMSUP is 0.22 seconds @ 1 -460.023309182 1.52D+00 -4.60D+02 5 2 2 0 Virial theorem: -V/T = 2.003814 @ MULPOP H 0.12; Cl -0.12; 1 Level shift: doubly occupied orbital energies shifted by -2.00D-01 ----------------------------------------------------------------------------- @ 2 -460.103040458 2.88D-01 -7.97D-02 5 2 2 0 Virial theorem: -V/T = 1.999254 @ MULPOP H 0.17; Cl -0.17; 2 Level shift: doubly occupied orbital energies shifted by -5.00D-02 ----------------------------------------------------------------------------- @ 3 -460.108746482 8.39D-02 -5.71D-03 5 2 2 0 Virial theorem: -V/T = 2.000470 @ MULPOP H 0.17; Cl -0.17; 3 Level shift: doubly occupied orbital energies shifted by -2.50D-02 ----------------------------------------------------------------------------- @ 4 -460.109403050 2.38D-02 -6.57D-04 5 2 2 0 Virial theorem: -V/T = 2.000126 @ MULPOP H 0.18; Cl -0.18; 4 Level shift: doubly occupied orbital energies shifted by -1.25D-02 ----------------------------------------------------------------------------- @ 5 -460.109505055 5.79D-03 -1.02D-04 5 2 2 0 Virial theorem: -V/T = 2.000166 @ MULPOP H 0.19; Cl -0.19; ----------------------------------------------------------------------------- @ 6 -460.109511446 1.27D-03 -6.39D-06 5 2 2 0 Virial theorem: -V/T = 2.000169 @ MULPOP H 0.19; Cl -0.19; ----------------------------------------------------------------------------- @ 7 -460.109511693 3.34D-04 -2.48D-07 5 2 2 0 Virial theorem: -V/T = 2.000172 @ MULPOP H 0.20; Cl -0.20; ----------------------------------------------------------------------------- @ 8 -460.109511712 8.41D-05 -1.85D-08 5 2 2 0 Virial theorem: -V/T = 2.000171 @ MULPOP H 0.20; Cl -0.20; ----------------------------------------------------------------------------- @ 9 -460.109511713 8.95D-06 -9.57D-10 5 2 2 0 Virial theorem: -V/T = 2.000171 @ MULPOP H 0.20; Cl -0.20; ----------------------------------------------------------------------------- @ 10 -460.109511713 8.90D-07 -8.01D-12 5 2 2 0 @ *** DIIS converged in 10 iterations ! @ Converged SCF energy, gradient: -460.109511712721 8.90D-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 : 5 2 2 0 Sym Hartree-Fock orbital energies 1 A1 -104.85091381 -10.57509282 -8.04214679 -1.10808401 -0.61496706 0.09489234 0.24594129 0.25715619 0.39771418 0.51760547 0.69432723 0.93972264 1.04869406 1.08788450 1.47605794 1.50666194 1.51696171 1.54287994 2.15887428 2.25074282 2.30937168 2.43986348 2.61727680 3.13033258 3.73554949 2 B1 -8.04054662 -0.47551345 0.30010782 0.43323277 0.78776216 1.14051601 1.40796451 1.55812445 1.75109045 2.04575781 2.31287034 2.95241058 3.90504778 3.98788544 4.29631278 4.33269401 4.53217655 4.88062542 6.07651760 6.17993491 7.95380181 8.65552330 3 B2 -8.04054662 -0.47551345 0.30010782 0.43323277 0.78776216 1.14051601 1.40796451 1.55812445 1.75109045 2.04575781 2.31287034 2.95241058 3.90504778 3.98788544 4.29631278 4.33269401 4.53217655 4.88062542 6.07651760 6.17993491 7.95380181 8.65552330 4 A2 0.51760547 1.47605794 1.50666194 2.30937168 3.93983888 4.00475945 4.04249573 4.33459994 6.66293760 8.21226240 8.71384522 E(LUMO) : 0.09489234 au (symmetry 1) - E(HOMO) : -0.47551345 au (symmetry 2) ------------------------------------------ gap : 0.57040579 au --- Writing SIRIFC interface file CPU and wall time for SCF : 1.339 0.354 .-----------------------------------. | --- Final results from SIRIUS --- | `-----------------------------------' @ Spin multiplicity: 1 @ Spatial symmetry: 1 ( irrep A1 in C2v ) @ Total charge of molecule: 0 @ Final HF energy: -460.109511712721 @ Nuclear repulsion: 6.800000000000 @ Electronic energy: -466.909511712721 @ Final gradient norm: 0.000000890170 Date and time (Linux) : Wed Jan 22 19:14:36 2020 Host name : nazare070.cluster INFO: Sorry, plot of MOs with Molden is only implemented for spherical GTOs File label for MO orbitals: 22Jan20 FOCKDIIS (Only coefficients > 0.0100 are printed.) Molecular orbitals for symmetry species 1 (A1 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 H :s -0.0000 -0.0003 -0.0022 0.3550 0.6692 0.4249 -0.1560 2 H :s 0.0001 0.0000 0.0007 -0.0151 -0.0248 0.0739 0.2853 3 H :s 0.0001 0.0001 0.0022 -0.1129 -0.1004 -0.3280 -1.8511 4 H :s 0.0000 0.0003 0.0006 -0.0941 -0.1371 2.1799 0.9844 5 H :pz -0.0001 -0.0003 -0.0002 0.0029 0.0055 0.0518 0.0085 6 H :pz 0.0004 0.0010 0.0006 0.0140 0.0074 -0.2103 0.0016 7 H :pz 0.0001 -0.0000 0.0006 0.0105 0.0147 0.2341 0.1731 10 H :dzz -0.0000 0.0000 -0.0001 0.0015 0.0014 0.0021 0.0119 11 H :dxx 0.0000 0.0000 -0.0001 0.0016 -0.0011 0.0406 0.1234 12 H :dyy 0.0000 0.0000 -0.0001 0.0016 -0.0011 0.0406 0.1234 13 H :dzz 0.0001 0.0001 0.0002 0.0038 0.0019 0.0553 0.1762 14 H :fxxz -0.0000 -0.0001 -0.0000 -0.0003 0.0006 0.0224 0.0032 15 H :fyyz -0.0000 -0.0001 -0.0000 -0.0003 0.0006 0.0224 0.0032 16 H :fzzz -0.0000 -0.0001 -0.0000 0.0000 0.0011 0.0228 0.0103 17 Cl :s 1.0002 -0.0001 -0.0000 0.0000 -0.0002 -0.0002 -0.0007 18 Cl :s 0.0023 -1.0039 0.0015 -0.0039 -0.0087 -0.0116 -0.0081 19 Cl :s 0.0061 -0.0120 -0.0080 0.9306 -0.2894 -0.2717 0.0927 20 Cl :s 0.0012 0.0096 -0.0007 0.0219 0.0315 0.1590 0.2375 21 Cl :s -0.0036 -0.0172 0.0003 -0.0411 -0.0182 0.5898 -0.2226 22 Cl :s -0.0015 0.0009 0.0018 -0.0375 -0.1864 -2.8253 -0.4570 23 Cl :pz -0.0028 -0.0050 0.9888 0.0072 0.0161 -0.1436 0.3424 24 Cl :pz -0.0094 -0.0273 -0.0357 -0.0712 -0.7356 -0.1348 1.1159 25 Cl :pz 0.0055 0.0177 0.0226 -0.0012 -0.0104 0.6460 -1.9467 26 Cl :pz 0.0056 0.0161 0.0247 0.0042 0.0080 -0.9169 4.0053 27 Cl :pz 0.0021 0.0063 0.0075 0.0149 0.0593 1.1935 -1.6474 28 Cl :dxx -0.0006 0.0030 0.0011 -0.0027 -0.0114 -0.0076 0.0378 29 Cl :dyy -0.0006 0.0030 0.0011 -0.0027 -0.0114 -0.0076 0.0378 30 Cl :dzz -0.0006 0.0005 -0.0008 0.0073 0.0248 0.0228 -0.0605 31 Cl :dxx -0.0000 -0.0028 -0.0004 0.0056 0.0164 0.0385 0.0016 32 Cl :dyy -0.0000 -0.0028 -0.0004 0.0056 0.0164 0.0385 0.0016 33 Cl :dzz 0.0001 0.0041 0.0048 -0.0008 -0.0126 -0.0050 0.0906 34 Cl :dxx -0.0001 0.0013 0.0002 0.0050 0.0080 0.2507 0.1277 35 Cl :dyy -0.0001 0.0013 0.0002 0.0050 0.0080 0.2507 0.1277 36 Cl :dzz -0.0001 0.0011 -0.0002 0.0082 0.0384 0.1445 -0.0119 37 Cl :fxxz -0.0002 -0.0009 -0.0015 0.0007 0.0021 0.0035 -0.0221 38 Cl :fyyz -0.0002 -0.0009 -0.0015 0.0007 0.0021 0.0035 -0.0221 40 Cl :fxxz -0.0001 -0.0004 -0.0009 0.0015 0.0042 0.1315 -0.5061 41 Cl :fyyz -0.0001 -0.0004 -0.0009 0.0015 0.0042 0.1315 -0.5061 42 Cl :fzzz -0.0001 -0.0003 -0.0009 -0.0011 -0.0029 0.1565 -0.4725 44 Cl :g500 -0.0000 0.0013 0.0003 -0.0007 -0.0038 -0.0037 0.0148 48 Cl :g500 -0.0000 -0.0000 -0.0004 0.0016 0.0046 0.0047 -0.0195 Orbital 8 9 10 11 12 13 14 1 H :s 0.1318 0.2711 0.0000 -0.4825 0.3092 0.9840 -1.9661 2 H :s -0.0269 -0.0512 -0.0000 -0.2385 0.0686 0.3729 -1.4307 3 H :s -0.1551 -0.4560 -0.0000 2.4701 2.9771 6.2641 6.1489 4 H :s 0.6072 -3.4962 -0.0000 -0.4281 -0.4996 2.4290 0.4484 5 H :pz -0.0556 -0.1764 0.0000 -0.4957 -0.0148 0.2221 0.4112 6 H :pz 0.1991 0.6197 -0.0000 1.7826 0.0843 -0.6566 -1.6499 7 H :pz -0.3618 -0.9398 -0.0000 -1.1532 1.6121 5.2105 1.4752 8 H :dxx -0.0020 -0.0053 0.0003 -0.0072 0.0045 0.0151 -0.0167 9 H :dyy -0.0020 -0.0053 -0.0003 -0.0072 0.0045 0.0151 -0.0167 10 H :dzz -0.0010 0.0060 -0.0000 -0.0137 -0.0012 -0.0145 -0.0409 11 H :dxx -0.0176 -0.0160 -0.0032 -0.1168 0.0092 0.0341 -0.5003 12 H :dyy -0.0176 -0.0160 0.0032 -0.1168 0.0092 0.0341 -0.5003 13 H :dzz -0.0185 -0.0336 -0.0000 -0.1817 0.1363 0.4961 -0.5578 14 H :fxxz -0.0205 -0.0703 0.0006 -0.1774 -0.0040 0.0917 0.1530 15 H :fyyz -0.0205 -0.0703 -0.0006 -0.1774 -0.0040 0.0917 0.1530 16 H :fzzz -0.0199 -0.0628 0.0000 -0.1941 0.0027 0.1107 0.1365 17 Cl :s -0.0127 0.0065 -0.0000 -0.0035 0.0285 -0.0131 -0.0033 18 Cl :s -0.2161 0.1116 0.0000 -0.0627 0.5437 -0.2635 -0.0643 19 Cl :s -0.3565 0.0458 0.0000 -0.2115 2.0321 -1.0767 -0.1903 20 Cl :s 4.2818 -2.8928 -0.0000 1.7639 -10.5265 6.9604 1.6617 21 Cl :s -1.7113 -0.3477 0.0000 -0.9659 10.4527 -8.9175 -2.3997 22 Cl :s -11.6078 13.0214 0.0000 -3.8872 14.2777 -14.4638 -3.1472 23 Cl :pz 0.2410 0.7207 -0.0000 -0.3019 -0.2521 -0.0396 -0.9807 24 Cl :pz 1.1787 3.0047 -0.0000 -0.9874 -0.4873 0.3310 -3.1447 25 Cl :pz -1.3396 -3.3792 0.0000 1.8851 2.2103 0.6094 5.9015 26 Cl :pz 2.5308 5.5895 -0.0000 -4.1111 -3.7337 2.3716 -11.0758 27 Cl :pz -0.6191 -3.9315 0.0000 1.4009 0.7479 2.4184 2.3618 28 Cl :dxx 0.1106 -0.0735 -0.0681 0.0898 -0.2854 0.1439 0.0729 29 Cl :dyy 0.1106 -0.0735 0.0681 0.0898 -0.2854 0.1439 0.0729 30 Cl :dzz 0.1448 -0.0701 0.0000 -0.0759 -0.2526 0.1019 -0.0176 31 Cl :dxx 0.5772 -0.4074 -0.0526 0.2220 -1.4013 0.9718 0.1524 32 Cl :dyy 0.5772 -0.4074 0.0526 0.2220 -1.4013 0.9718 0.1524 33 Cl :dzz 0.5602 -0.3756 -0.0000 0.3155 -1.4835 0.9638 0.3658 34 Cl :dxx 1.9441 -1.8324 -0.4867 1.0189 -3.4368 2.6736 0.3724 35 Cl :dyy 1.9441 -1.8324 0.4867 1.0189 -3.4368 2.6736 0.3724 36 Cl :dzz 2.1741 -1.2667 -0.0000 0.1234 -4.5543 -0.1712 0.5305 37 Cl :fxxz -0.0130 -0.0224 -0.0004 0.0203 0.0320 0.0136 0.0524 38 Cl :fyyz -0.0130 -0.0224 0.0004 0.0203 0.0320 0.0136 0.0524 39 Cl :fzzz -0.0090 -0.0079 -0.0000 0.0015 0.0244 0.0153 0.0315 40 Cl :fxxz -0.3354 -0.7399 0.0063 0.4794 0.6272 0.1022 1.5195 41 Cl :fyyz -0.3354 -0.7399 -0.0063 0.4794 0.6272 0.1022 1.5195 42 Cl :fzzz -0.3643 -0.8143 0.0000 0.5052 0.7857 0.5100 1.5222 43 Cl :g500 0.0321 -0.0175 0.0084 0.0135 -0.0814 0.0379 0.0257 44 Cl :g500 0.0641 -0.0350 -0.0000 0.0271 -0.1627 0.0758 0.0514 45 Cl :g500 0.0658 -0.0478 0.0069 0.0220 -0.1409 0.0900 0.0042 46 Cl :g500 0.0321 -0.0175 -0.0084 0.0135 -0.0814 0.0379 0.0257 47 Cl :g500 0.0658 -0.0478 -0.0069 0.0220 -0.1409 0.0900 0.0042 48 Cl :g500 0.0358 -0.0266 0.0000 0.0112 -0.0746 0.0042 0.0033 Orbital 15 28 Cl :dxx -0.4622 29 Cl :dyy 0.4622 31 Cl :dxx 0.8069 32 Cl :dyy -0.8069 34 Cl :dxx 0.5125 35 Cl :dyy -0.5125 43 Cl :g500 -0.1498 45 Cl :g500 -0.1507 46 Cl :g500 0.1498 47 Cl :g500 0.1507 Molecular orbitals for symmetry species 2 (B1 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 H :px -0.0000 -0.0058 -0.0111 -0.4310 -0.7071 -0.0871 0.7037 2 H :px -0.0000 0.0055 0.0384 1.5436 2.6029 0.3479 -2.6692 3 H :px -0.0000 -0.0238 -0.0049 -0.9034 -2.0626 -0.2937 0.3164 4 H :dxz -0.0000 -0.0008 0.0006 -0.0024 0.0114 -0.0013 0.0178 5 H :dxz -0.0000 -0.0036 0.0017 0.0023 -0.0784 -0.0258 -0.1104 6 H :fxxx -0.0000 -0.0013 -0.0051 -0.1603 -0.2634 -0.0302 0.2683 7 H :fxyy -0.0000 -0.0013 -0.0051 -0.1603 -0.2634 -0.0302 0.2683 8 H :fxzz 0.0000 -0.0018 0.0009 -0.1635 -0.2680 -0.0505 0.2805 9 Cl :px -0.9999 0.0078 -1.2294 0.0252 0.0290 3.3022 0.1713 10 Cl :px 0.0036 -0.9465 -4.7237 0.1398 0.1864 10.6032 0.6055 11 Cl :px 0.0008 -0.0259 5.3586 -0.0918 0.0975 -15.9777 -0.6193 12 Cl :px -0.0005 0.0236 -8.5224 0.1589 -0.3763 26.4411 0.7222 13 Cl :px -0.0005 -0.0327 3.2893 0.2393 0.5443 -4.8413 -0.2668 14 Cl :dxz 0.0029 0.0055 0.0067 0.1371 -0.1047 -0.0354 0.7400 15 Cl :dxz -0.0080 -0.0037 -0.0277 -0.0090 -0.0700 0.0740 -1.3057 16 Cl :dxz 0.0001 0.0088 -0.0297 0.5185 -1.2563 -0.1082 -1.0059 17 Cl :fxxx -0.0002 0.0008 0.0175 0.0024 0.0077 -0.0678 -0.0018 18 Cl :fxyy -0.0002 0.0008 0.0175 0.0024 0.0077 -0.0678 -0.0018 19 Cl :fxzz -0.0004 -0.0010 0.0141 -0.0105 -0.0129 -0.0669 0.0109 20 Cl :fxxx -0.0001 -0.0031 1.1475 -0.0212 0.0531 -3.6267 -0.0604 21 Cl :fxyy -0.0001 -0.0031 1.1475 -0.0212 0.0531 -3.6267 -0.0604 22 Cl :fxzz 0.0000 -0.0076 1.1470 -0.0082 0.1175 -3.6252 -0.2603 23 Cl :g500 0.0008 0.0007 0.0039 0.0011 0.0173 -0.0090 0.2480 24 Cl :g500 0.0008 0.0007 0.0039 0.0011 0.0173 -0.0090 0.2480 25 Cl :g500 0.0008 0.0010 0.0059 0.0073 0.0091 -0.0160 0.2378 Orbital 8 9 10 11 12 1 H :px 0.0000 -0.6006 -2.1739 -0.2968 -0.2005 2 H :px -0.0000 2.3140 8.3027 1.1465 0.8492 3 H :px -0.0000 -1.6612 -1.5106 -0.3261 1.4875 4 H :dxz -0.0000 0.0137 0.0235 0.0044 -0.1657 5 H :dxz -0.0000 -0.2234 -0.1123 -0.0274 1.8677 6 H :fxxx -0.0007 -0.2248 -0.8237 -0.1103 -0.0706 7 H :fxyy 0.0021 -0.2248 -0.8237 -0.1103 -0.0706 8 H :fxzz -0.0000 -0.2585 -0.8034 -0.1159 -0.0534 9 Cl :px 0.0000 0.2234 -0.2732 0.9836 0.0225 10 Cl :px 0.0000 0.6734 -1.0540 4.5862 0.0553 11 Cl :px -0.0000 -0.7713 1.7951 -11.3564 -0.5436 12 Cl :px -0.0000 0.8885 -3.7929 30.8218 1.0148 13 Cl :px -0.0000 0.1147 0.7182 -2.6616 -0.2286 14 Cl :dxz -0.0000 0.4756 0.2561 0.0535 0.3920 15 Cl :dxz 0.0000 -0.7219 -0.3674 -0.0879 -0.6398 16 Cl :dxz -0.0000 -1.2932 -0.0985 -0.1019 1.1553 17 Cl :fxxx 0.0217 0.0152 0.0079 -0.1854 -0.0254 18 Cl :fxyy -0.0650 0.0152 0.0079 -0.1854 -0.0254 19 Cl :fxzz 0.0000 -0.0510 0.0608 -0.1747 0.0770 20 Cl :fxxx -0.2167 -0.2696 0.6265 -4.1936 -0.0931 21 Cl :fxyy 0.6501 -0.2696 0.6265 -4.1936 -0.0931 22 Cl :fxzz -0.0000 0.6556 0.0669 -4.1983 -1.0884 23 Cl :g500 0.0008 0.1553 0.0679 0.0168 0.1010 24 Cl :g500 -0.0025 0.1553 0.0679 0.0168 0.1010 25 Cl :g500 -0.0000 0.1303 0.0604 0.0124 0.1191 Molecular orbitals for symmetry species 3 (B2 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 H :py -0.0000 -0.0058 -0.0111 -0.4310 -0.7071 -0.0871 0.7037 2 H :py -0.0000 0.0055 0.0384 1.5436 2.6029 0.3479 -2.6692 3 H :py -0.0000 -0.0238 -0.0049 -0.9034 -2.0626 -0.2937 0.3164 4 H :dyz -0.0000 -0.0008 0.0006 -0.0024 0.0114 -0.0013 0.0178 5 H :dyz -0.0000 -0.0036 0.0017 0.0023 -0.0784 -0.0258 -0.1104 6 H :fxxy -0.0000 -0.0013 -0.0051 -0.1603 -0.2634 -0.0302 0.2683 7 H :fyyy -0.0000 -0.0013 -0.0051 -0.1603 -0.2634 -0.0302 0.2683 8 H :fyzz 0.0000 -0.0018 0.0009 -0.1635 -0.2680 -0.0505 0.2805 9 Cl :py -0.9999 0.0078 -1.2294 0.0252 0.0290 3.3022 0.1713 10 Cl :py 0.0036 -0.9465 -4.7237 0.1398 0.1864 10.6032 0.6055 11 Cl :py 0.0008 -0.0259 5.3586 -0.0918 0.0975 -15.9777 -0.6193 12 Cl :py -0.0005 0.0236 -8.5224 0.1589 -0.3763 26.4411 0.7222 13 Cl :py -0.0005 -0.0327 3.2893 0.2393 0.5443 -4.8413 -0.2668 14 Cl :dyz 0.0029 0.0055 0.0067 0.1371 -0.1047 -0.0354 0.7400 15 Cl :dyz -0.0080 -0.0037 -0.0277 -0.0090 -0.0700 0.0740 -1.3057 16 Cl :dyz 0.0001 0.0088 -0.0297 0.5185 -1.2563 -0.1082 -1.0059 17 Cl :fxxy -0.0002 0.0008 0.0175 0.0024 0.0077 -0.0678 -0.0018 18 Cl :fyyy -0.0002 0.0008 0.0175 0.0024 0.0077 -0.0678 -0.0018 19 Cl :fyzz -0.0004 -0.0010 0.0141 -0.0105 -0.0129 -0.0669 0.0109 20 Cl :fxxy -0.0001 -0.0031 1.1475 -0.0212 0.0531 -3.6267 -0.0604 21 Cl :fyyy -0.0001 -0.0031 1.1475 -0.0212 0.0531 -3.6267 -0.0604 22 Cl :fyzz 0.0000 -0.0076 1.1470 -0.0082 0.1175 -3.6252 -0.2603 23 Cl :g500 0.0008 0.0007 0.0039 0.0011 0.0173 -0.0090 0.2480 24 Cl :g500 0.0008 0.0007 0.0039 0.0011 0.0173 -0.0090 0.2480 25 Cl :g500 0.0008 0.0010 0.0059 0.0073 0.0091 -0.0160 0.2378 Orbital 8 9 10 11 12 1 H :py 0.0000 -0.6006 -2.1739 -0.2968 -0.2005 2 H :py -0.0000 2.3140 8.3027 1.1465 0.8492 3 H :py 0.0000 -1.6612 -1.5106 -0.3261 1.4875 4 H :dyz -0.0000 0.0137 0.0235 0.0044 -0.1657 5 H :dyz 0.0000 -0.2234 -0.1123 -0.0274 1.8677 6 H :fxxy 0.0021 -0.2248 -0.8237 -0.1103 -0.0706 7 H :fyyy -0.0007 -0.2248 -0.8237 -0.1103 -0.0706 8 H :fyzz 0.0000 -0.2585 -0.8034 -0.1159 -0.0534 9 Cl :py -0.0000 0.2234 -0.2732 0.9836 0.0225 10 Cl :py -0.0000 0.6734 -1.0540 4.5862 0.0553 11 Cl :py 0.0000 -0.7713 1.7951 -11.3564 -0.5436 12 Cl :py 0.0000 0.8885 -3.7929 30.8218 1.0148 13 Cl :py 0.0000 0.1147 0.7182 -2.6616 -0.2286 14 Cl :dyz -0.0000 0.4756 0.2561 0.0535 0.3920 15 Cl :dyz 0.0000 -0.7219 -0.3674 -0.0879 -0.6398 16 Cl :dyz 0.0000 -1.2932 -0.0985 -0.1019 1.1553 17 Cl :fxxy -0.0650 0.0152 0.0079 -0.1854 -0.0254 18 Cl :fyyy 0.0217 0.0152 0.0079 -0.1854 -0.0254 19 Cl :fyzz -0.0000 -0.0510 0.0608 -0.1747 0.0770 20 Cl :fxxy 0.6501 -0.2696 0.6265 -4.1936 -0.0931 21 Cl :fyyy -0.2167 -0.2696 0.6265 -4.1936 -0.0931 22 Cl :fyzz 0.0000 0.6556 0.0669 -4.1983 -1.0884 23 Cl :g500 -0.0025 0.1553 0.0679 0.0168 0.1010 24 Cl :g500 0.0008 0.1553 0.0679 0.0168 0.1010 25 Cl :g500 0.0000 0.1303 0.0604 0.0124 0.1191 Molecular orbitals for symmetry species 4 (A2 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 H :dxy -0.0006 -0.0002 0.0340 -0.1406 0.0000 0.0230 0.0430 2 H :dxy 0.0065 -0.0101 -0.2216 1.1495 0.0000 -0.1035 -0.2978 3 H :fxyz -0.0013 -0.0049 0.0173 -0.0052 0.0000 0.0717 0.1373 4 Cl :dxy 0.1363 -0.9244 0.0139 -0.0024 0.0000 -0.3742 0.0894 5 Cl :dxy 0.1052 1.6138 -0.0071 0.0007 -0.0000 -2.3264 0.8302 6 Cl :dxy 0.9733 1.0250 0.0509 -0.2750 0.0000 -0.5602 0.2588 7 Cl :fxyz 0.0008 0.0040 -0.0948 -0.0401 0.0000 -0.1324 -0.4310 8 Cl :fxyz -0.0125 0.0091 0.9628 0.6166 -0.0000 0.0465 0.1430 9 Cl :g500 -0.0168 -0.2997 0.0014 -0.0011 -0.2887 0.3756 -0.2360 10 Cl :g500 -0.0168 -0.2997 0.0014 -0.0011 0.2887 0.3756 -0.2360 11 Cl :g500 -0.0138 -0.3014 0.0008 0.0436 0.0000 0.5730 0.4220 Orbital 8 9 10 1 H :dxy 0.0076 0.1106 -1.2425 2 H :dxy -0.2795 0.2184 0.7391 3 H :fxyz -0.0128 1.0672 0.1734 4 Cl :dxy 0.0084 0.0529 -0.3032 5 Cl :dxy -0.0369 0.0528 1.0587 6 Cl :dxy 0.0639 -0.0156 -0.1301 7 Cl :fxyz 1.1891 0.0956 -0.0484 8 Cl :fxyz -0.7674 0.2255 0.1956 9 Cl :g500 -0.0426 0.0245 -0.0958 10 Cl :g500 -0.0426 0.0245 -0.0958 11 Cl :g500 0.2785 -0.3457 -0.1779 Total CPU time used in SIRIUS : 1.41 seconds Total wall time used in SIRIUS : 0.37 seconds Date and time (Linux) : Wed Jan 22 19:14:36 2020 Host name : nazare070.cluster NOTE: 1 informational messages have been issued. Check output, result, and error files for "INFO". .---------------------------------------. | End of Wave Function Section (SIRIUS) | `---------------------------------------' .------------------------------------------. | Starting in Coupled Cluster Section (CC) | `------------------------------------------' ******************************************************************************* ******************************************************************************* * * * * * START OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 307 Number of t2 amplitudes : 108108 Total number of amplitudes in ccsd : 108415 Iter. 1: Coupled cluster MP2 energy : -460.4653666230133808 Iter. 1: Coupled cluster CC2 energy : -460.4653282214558772 Iter. 2: Coupled cluster CC2 energy : -460.4666087824000442 Iter. 3: Coupled cluster CC2 energy : -460.4667081565791591 Iter. 4: Coupled cluster CC2 energy : -460.4666644560704185 Iter. 5: Coupled cluster CC2 energy : -460.4666667543215794 Iter. 6: Coupled cluster CC2 energy : -460.4666679740789732 Iter. 7: Coupled cluster CC2 energy : -460.4666676308781916 Iter. 8: Coupled cluster CC2 energy : -460.4666675790051613 Iter. 9: Coupled cluster CC2 energy : -460.4666675957749931 Iter. 10: Coupled cluster CC2 energy : -460.4666675984165636 CC2 energy converged to within 0.10D-07 is -460.466667598417 Final 2-norm of the CC vector function: 1.14937442D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -460.1095117127 Total MP2 energy: -460.4653666230 Total CC2 energy: -460.4666675984 +--------------------------------------------+ ! 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: 108415 Converging for 3 roots. Start vector guessed from diagonal ... selected element no.173 Start vector guessed from diagonal ... selected element no.239 Start vector guessed from diagonal ... selected element no.285 SYMMETRY CLASS NR. 1 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4488586467 12.2140650905 2 0.5109782573 13.9044256814 3 0.5553635332 15.1122104781 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -460.017808951747327 @@ 1 2 -459.955689341152208 @@ 1 3 -459.911304065215859 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.2141 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8628 % Double Excitation Contribution : 3.1372 % ||T1||/||T2|| : 5.5565 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 173 | | 0.914575 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 5 5 | 173 173 | 15051 | -0.040114 | | 1 1 1 1 | 3 1 5 5 | 175 173 | 15398 | -0.043231 | | 2 1 2 1 | 2 1 2 4 | 240 130 | 28810 | 0.037801 | | 3 1 3 1 | 2 1 2 4 | 286 130 | 40885 | 0.037801 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9180 Printed all single excitations greater than 0.196838 Printed all double excitations greater than 0.035424 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.9044 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.3652 % Double Excitation Contribution : 2.6348 % ||T1||/||T2|| : 6.0790 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 2 | 239 | | 0.686592 | | 3 3 | 1 2 | 285 | | -0.686592 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 1 1 2 2 | 239 239 | 28680 | 0.047486 | | 3 3 3 3 | 1 1 2 2 | 285 285 | 40755 | -0.047486 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9733 Printed all single excitations greater than 0.197348 Printed all double excitations greater than 0.032464 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.1122 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.2538 % Double Excitation Contribution : 2.7462 % ||T1||/||T2|| : 5.9510 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 2 2 | 240 | | 0.683197 | | 3 3 | 2 2 | 286 | | -0.683197 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 2 1 2 4 | 240 130 | 28810 | -0.012345 | | 2 1 2 1 | 2 2 2 4 | 240 131 | 28811 | 0.010205 | | 2 1 2 1 | 2 4 2 4 | 240 133 | 28813 | -0.010144 | | 2 1 2 1 | 2 1 2 5 | 240 173 | 28853 | -0.018433 | | 2 1 2 1 | 3 1 2 5 | 241 173 | 29093 | -0.017446 | | 2 1 2 1 | 3 2 2 5 | 241 174 | 29094 | 0.010801 | | 2 1 2 1 | 5 2 2 5 | 243 174 | 29577 | 0.008470 | | 2 1 2 1 | 7 2 2 5 | 245 174 | 30064 | -0.007354 | | 2 1 2 1 | 2 3 2 5 | 240 175 | 28855 | -0.015289 | | 2 1 2 1 | 3 3 2 5 | 241 175 | 29095 | -0.009473 | | 2 1 2 1 | 2 4 2 5 | 240 176 | 28856 | -0.016407 | | 2 1 2 1 | 3 4 2 5 | 241 176 | 29096 | -0.012364 | | 2 1 2 1 | 2 7 2 5 | 240 179 | 28859 | -0.009262 | | 2 1 2 1 | 2 8 2 5 | 240 180 | 28860 | -0.008879 | | 3 1 3 1 | 2 1 2 4 | 286 130 | 40885 | 0.012345 | | 3 1 3 1 | 2 2 2 4 | 286 131 | 40886 | -0.010205 | | 3 1 3 1 | 2 4 2 4 | 286 133 | 40888 | 0.010144 | | 3 1 3 1 | 2 1 2 5 | 286 173 | 40928 | 0.018433 | | 3 1 3 1 | 3 1 2 5 | 287 173 | 41214 | 0.017446 | | 3 1 3 1 | 3 2 2 5 | 287 174 | 41215 | -0.010801 | | 3 1 3 1 | 5 2 2 5 | 289 174 | 41790 | -0.008470 | | 3 1 3 1 | 7 2 2 5 | 291 174 | 42369 | 0.007354 | | 3 1 3 1 | 2 3 2 5 | 286 175 | 40930 | 0.015289 | | 3 1 3 1 | 3 3 2 5 | 287 175 | 41216 | 0.009473 | | 3 1 3 1 | 2 4 2 5 | 286 176 | 40931 | 0.016407 | | 3 1 3 1 | 3 4 2 5 | 287 176 | 41217 | 0.012364 | | 3 1 3 1 | 2 7 2 5 | 286 179 | 40934 | 0.009262 | | 3 1 3 1 | 2 8 2 5 | 286 180 | 40935 | 0.008879 | | 2 2 2 2 | 1 1 2 2 | 239 239 | 28680 | 0.009268 | | 2 2 2 2 | 2 1 2 2 | 240 239 | 28919 | 0.028892 | | 2 2 2 2 | 3 1 2 2 | 241 239 | 29159 | 0.008684 | | 2 2 2 2 | 5 1 2 2 | 243 239 | 29642 | -0.012470 | | 2 2 2 2 | 2 2 2 2 | 240 240 | 28920 | -0.011676 | | 2 2 2 2 | 3 2 2 2 | 241 240 | 29160 | -0.019303 | | 2 2 2 2 | 4 2 2 2 | 242 240 | 29401 | 0.017717 | | 2 2 2 2 | 5 2 2 2 | 243 240 | 29643 | -0.011955 | | 2 2 2 2 | 7 2 2 2 | 245 240 | 30130 | 0.016750 | | 2 2 2 2 | 9 2 2 2 | 247 240 | 30621 | -0.007525 | | 2 2 2 2 | 5 4 2 2 | 243 242 | 29645 | -0.008815 | | 3 2 3 2 | 2 1 2 2 | 286 239 | 40994 | -0.019492 | | 3 2 3 2 | 1 2 2 2 | 285 240 | 40710 | 0.019492 | | 3 2 3 2 | 4 2 2 2 | 288 240 | 41568 | 0.009796 | | 3 2 3 2 | 2 4 2 2 | 286 242 | 40997 | -0.009796 | | 3 3 3 3 | 1 1 2 2 | 285 285 | 40755 | -0.009268 | | 3 3 3 3 | 2 1 2 2 | 286 285 | 41040 | -0.028892 | | 3 3 3 3 | 3 1 2 2 | 287 285 | 41326 | -0.008684 | | 3 3 3 3 | 5 1 2 2 | 289 285 | 41901 | 0.012470 | | 3 3 3 3 | 2 2 2 2 | 286 286 | 41041 | 0.011676 | | 3 3 3 3 | 3 2 2 2 | 287 286 | 41327 | 0.019303 | | 3 3 3 3 | 4 2 2 2 | 288 286 | 41614 | -0.017717 | | 3 3 3 3 | 5 2 2 2 | 289 286 | 41902 | 0.011955 | | 3 3 3 3 | 7 2 2 2 | 291 286 | 42481 | -0.016750 | | 3 3 3 3 | 9 2 2 2 | 293 286 | 43064 | 0.007525 | | 3 3 3 3 | 5 4 2 2 | 289 288 | 41904 | 0.008815 | | 2 2 1 1 | 2 1 4 4 | 71 70 | 49833 | 0.008860 | | 2 2 1 1 | 2 2 5 4 | 94 71 | 51720 | 0.025683 | | 2 2 1 1 | 3 2 5 4 | 95 71 | 51814 | -0.007217 | | 2 2 1 1 | 5 2 5 4 | 97 71 | 52005 | 0.009798 | | 1 2 2 1 | 1 2 2 4 | 159 71 | 59910 | -0.009155 | | 1 2 2 1 | 2 2 2 4 | 160 71 | 60069 | 0.012455 | | 1 2 2 1 | 5 2 2 4 | 163 71 | 60552 | -0.017161 | | 1 2 2 1 | 6 2 2 4 | 164 71 | 60715 | 0.010380 | | 1 2 2 1 | 10 2 2 4 | 168 71 | 61377 | -0.010207 | | 1 2 2 1 | 5 2 2 5 | 163 94 | 60575 | 0.007783 | | 1 2 2 1 | 9 2 2 5 | 167 94 | 61233 | -0.007036 | | 1 2 2 1 | 1 3 2 5 | 159 95 | 59934 | -0.006730 | | 4 2 3 1 | 1 2 2 4 | 213 71 | 69927 | 0.028015 | | 4 2 3 1 | 2 2 2 4 | 214 71 | 70140 | -0.012355 | | 4 2 3 1 | 1 2 2 5 | 213 94 | 69950 | -0.008257 | | 4 2 3 1 | 3 2 2 5 | 215 94 | 70377 | -0.015607 | | 1 1 2 2 | 5 1 2 2 | 163 159 | 60640 | -0.010141 | | 1 1 2 2 | 5 2 2 2 | 163 160 | 60641 | 0.007917 | | 1 1 2 2 | 9 5 2 2 | 167 163 | 61302 | 0.011237 | | 1 1 2 2 | 11 5 2 2 | 169 163 | 61637 | 0.017165 | | 4 4 3 3 | 3 1 2 2 | 215 213 | 70496 | -0.017635 | | 3 3 1 1 | 2 1 4 4 | 71 70 | 74809 | -0.008860 | | 3 3 1 1 | 2 2 5 4 | 94 71 | 76696 | -0.025683 | | 3 3 1 1 | 3 2 5 4 | 95 71 | 76790 | 0.007217 | | 3 3 1 1 | 5 2 5 4 | 97 71 | 76981 | -0.009798 | | 4 3 2 1 | 1 2 2 4 | 127 71 | 80326 | -0.028015 | | 4 3 2 1 | 2 2 2 4 | 128 71 | 80453 | 0.012355 | | 4 3 2 1 | 1 2 2 5 | 127 94 | 80349 | 0.008257 | | 4 3 2 1 | 3 2 2 5 | 129 94 | 80604 | 0.015607 | | 1 3 3 1 | 1 2 2 4 | 181 71 | 88615 | 0.009155 | | 1 3 3 1 | 2 2 2 4 | 182 71 | 88796 | -0.012455 | | 1 3 3 1 | 5 2 2 4 | 185 71 | 89345 | -0.017161 | | 1 3 3 1 | 6 2 2 4 | 186 71 | 89530 | -0.010380 | | 1 3 3 1 | 10 2 2 4 | 190 71 | 90280 | -0.010207 | | 1 3 3 1 | 5 2 2 5 | 185 94 | 89368 | 0.007783 | | 1 3 3 1 | 9 2 2 5 | 189 94 | 90114 | 0.007036 | | 1 3 3 1 | 1 3 2 5 | 181 95 | 88639 | 0.006730 | | 4 4 2 2 | 3 1 2 2 | 129 127 | 80637 | 0.017635 | | 1 1 3 3 | 5 1 2 2 | 185 181 | 89455 | -0.010141 | | 1 1 3 3 | 5 2 2 2 | 185 182 | 89456 | 0.007917 | | 1 1 3 3 | 9 5 2 2 | 189 185 | 90205 | 0.011237 | | 1 1 3 3 | 11 5 2 2 | 191 185 | 90584 | -0.017165 | | 3 4 2 1 | 2 1 2 4 | 80 34 | 100424 | -0.014803 | | 3 4 2 1 | 2 2 2 4 | 80 35 | 100425 | 0.007772 | | 3 4 2 1 | 2 3 2 5 | 80 47 | 100437 | 0.008925 | | 2 4 3 1 | 2 1 2 4 | 126 34 | 105139 | 0.014803 | | 2 4 3 1 | 2 2 2 4 | 126 35 | 105140 | -0.007772 | | 2 4 3 1 | 2 3 2 5 | 126 47 | 105152 | -0.008925 | | 3 3 2 2 | 6 2 2 2 | 84 80 | 100796 | 0.012068 | | 2 3 3 2 | 6 2 2 2 | 130 80 | 105695 | 0.008671 | | 2 3 3 2 | 2 6 2 2 | 126 84 | 105189 | -0.008671 | | 2 2 3 3 | 6 2 2 2 | 130 126 | 105741 | -0.012068 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9762 Printed all single excitations greater than 0.197235 Printed all double excitations greater than 0.006629 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 216523 Converging for 3 roots. Start vector guessed from diagonal ... selected element no.173 Start vector guessed from diagonal ... selected element no.239 Start vector guessed from diagonal ... selected element no.285 SYMMETRY CLASS NR. 1 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3584916041 9.7550527745 2 0.4773366946 12.9889921931 3 0.4975307821 13.5385012688 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -460.108175994342048 @@ 1 2 -459.989330903861116 @@ 1 3 -459.969136816287858 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.7551 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3426 % Double Excitation Contribution (+/-): 0.1863 % / 0.4712 % ||T1||/||T2|| : 12.2926 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 173 | | 0.847127 | | 1 1 | 2 5 | 174 | | -0.350758 | | 1 1 | 3 5 | 175 | | 0.210357 | | 1 1 | 4 5 | 176 | | 0.299689 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 4 4 | 131 130 | (-) 8645 | -0.004083 | | 1 1 1 1 | 1 1 5 4 | 173 130 | (-) 15008 | 0.012719 | | 1 1 1 1 | 2 1 5 4 | 174 130 | (+) 15181 | -0.006723 | | 1 1 1 1 | 2 1 5 4 | 174 130 | (-) 15181 | -0.015625 | | 1 1 1 1 | 3 1 5 4 | 175 130 | (-) 15355 | 0.010406 | | 1 1 1 1 | 4 1 5 4 | 176 130 | (+) 15530 | 0.008921 | | 1 1 1 1 | 4 1 5 4 | 176 130 | (-) 15530 | 0.005821 | | 1 1 1 1 | 6 1 5 4 | 178 130 | (+) 15883 | -0.003629 | | 1 1 1 1 | 6 1 5 4 | 178 130 | (-) 15883 | -0.008087 | | 1 1 1 1 | 8 1 5 4 | 180 130 | (+) 16240 | 0.006687 | | 1 1 1 1 | 9 1 5 4 | 181 130 | (-) 16420 | -0.004329 | | 1 1 1 1 | 12 1 5 4 | 184 130 | (-) 16966 | 0.003794 | | 1 1 1 1 | 2 2 5 4 | 174 131 | (-) 15182 | 0.005884 | | 1 1 1 1 | 3 2 5 4 | 175 131 | (-) 15356 | -0.003738 | | 1 1 1 1 | 1 3 5 4 | 173 132 | (-) 15010 | -0.003621 | | 1 1 1 1 | 6 3 5 4 | 178 132 | (-) 15885 | -0.003338 | | 1 1 1 1 | 1 4 5 4 | 173 133 | (-) 15011 | 0.004650 | | 1 1 1 1 | 2 4 5 4 | 174 133 | (-) 15184 | -0.005190 | | 1 1 1 1 | 3 4 5 4 | 175 133 | (-) 15358 | 0.003876 | | 1 1 1 1 | 1 6 5 4 | 173 135 | (-) 15013 | 0.004252 | | 1 1 1 1 | 1 7 5 4 | 173 136 | (-) 15014 | -0.004162 | | 1 1 1 1 | 2 1 5 5 | 174 173 | (-) 15224 | -0.004111 | | 1 1 1 1 | 3 1 5 5 | 175 173 | (-) 15398 | -0.006540 | | 1 1 1 1 | 4 1 5 5 | 176 173 | (-) 15573 | -0.006186 | | 1 1 1 1 | 6 1 5 5 | 178 173 | (-) 15926 | 0.005305 | | 1 1 1 1 | 9 1 5 5 | 181 173 | (-) 16463 | -0.008740 | | 1 1 1 1 | 12 1 5 5 | 184 173 | (-) 17009 | -0.004480 | | 1 1 1 1 | 6 2 5 5 | 178 174 | (-) 15927 | -0.005580 | | 1 1 1 1 | 9 2 5 5 | 181 174 | (-) 16464 | 0.003507 | | 1 1 1 1 | 6 3 5 5 | 178 175 | (-) 15928 | 0.004465 | | 1 1 1 1 | 6 4 5 5 | 178 176 | (-) 15929 | 0.007718 | | 1 1 1 1 | 12 4 5 5 | 184 176 | (-) 17012 | -0.003513 | | 1 1 1 1 | 8 6 5 5 | 180 178 | (-) 16288 | -0.005305 | | 2 1 2 1 | 2 1 2 4 | 240 130 | (+) 28810 | 0.009346 | | 2 1 2 1 | 2 1 2 4 | 240 130 | (-) 28810 | 0.015487 | | 2 1 2 1 | 3 1 2 4 | 241 130 | (+) 29050 | -0.003722 | | 2 1 2 1 | 3 1 2 4 | 241 130 | (-) 29050 | -0.005863 | | 2 1 2 1 | 5 1 2 4 | 243 130 | (+) 29533 | 0.003917 | | 2 1 2 1 | 5 1 2 4 | 243 130 | (-) 29533 | 0.006783 | | 2 1 2 1 | 2 2 2 4 | 240 131 | (+) 28811 | -0.003632 | | 2 1 2 1 | 2 2 2 4 | 240 131 | (-) 28811 | -0.006013 | | 2 1 2 1 | 2 3 2 4 | 240 132 | (-) 28812 | 0.003244 | | 2 1 2 1 | 2 4 2 4 | 240 133 | (-) 28813 | 0.004679 | | 2 1 2 1 | 1 1 2 5 | 239 173 | (+) 28614 | 0.011970 | | 2 1 2 1 | 1 1 2 5 | 239 173 | (-) 28614 | 0.012681 | | 2 1 2 1 | 2 1 2 5 | 240 173 | (-) 28853 | -0.004152 | | 2 1 2 1 | 3 1 2 5 | 241 173 | (+) 29093 | -0.003796 | | 2 1 2 1 | 4 1 2 5 | 242 173 | (+) 29334 | 0.005804 | | 2 1 2 1 | 4 1 2 5 | 242 173 | (-) 29334 | 0.006055 | | 2 1 2 1 | 3 2 2 5 | 241 174 | (+) 29094 | 0.004909 | | 2 1 2 1 | 2 4 2 5 | 240 176 | (-) 28856 | -0.003729 | | 2 1 2 1 | 3 5 2 5 | 241 177 | (+) 29097 | -0.005268 | | 2 1 2 1 | 2 6 2 5 | 240 178 | (+) 28858 | -0.008356 | | 2 1 2 1 | 2 6 2 5 | 240 178 | (-) 28858 | -0.006618 | | 2 1 2 1 | 3 6 2 5 | 241 178 | (+) 29098 | 0.003373 | | 2 1 2 1 | 1 8 2 5 | 239 180 | (-) 28621 | -0.003295 | | 2 1 2 1 | 2 8 2 5 | 240 180 | (+) 28860 | -0.003326 | | 2 1 2 1 | 2 12 2 5 | 240 184 | (+) 28864 | 0.003799 | | 3 1 3 1 | 2 1 2 4 | 286 130 | (+) 40885 | 0.009346 | | 3 1 3 1 | 2 1 2 4 | 286 130 | (-) 40885 | 0.015487 | | 3 1 3 1 | 3 1 2 4 | 287 130 | (+) 41171 | -0.003722 | | 3 1 3 1 | 3 1 2 4 | 287 130 | (-) 41171 | -0.005863 | | 3 1 3 1 | 5 1 2 4 | 289 130 | (+) 41746 | 0.003917 | | 3 1 3 1 | 5 1 2 4 | 289 130 | (-) 41746 | 0.006783 | | 3 1 3 1 | 2 2 2 4 | 286 131 | (+) 40886 | -0.003632 | | 3 1 3 1 | 2 2 2 4 | 286 131 | (-) 40886 | -0.006013 | | 3 1 3 1 | 2 3 2 4 | 286 132 | (-) 40887 | 0.003244 | | 3 1 3 1 | 2 4 2 4 | 286 133 | (-) 40888 | 0.004679 | | 3 1 3 1 | 1 1 2 5 | 285 173 | (+) 40643 | 0.011970 | | 3 1 3 1 | 1 1 2 5 | 285 173 | (-) 40643 | 0.012681 | | 3 1 3 1 | 2 1 2 5 | 286 173 | (-) 40928 | -0.004152 | | 3 1 3 1 | 3 1 2 5 | 287 173 | (+) 41214 | -0.003796 | | 3 1 3 1 | 4 1 2 5 | 288 173 | (+) 41501 | 0.005804 | | 3 1 3 1 | 4 1 2 5 | 288 173 | (-) 41501 | 0.006055 | | 3 1 3 1 | 3 2 2 5 | 287 174 | (+) 41215 | 0.004909 | | 3 1 3 1 | 2 4 2 5 | 286 176 | (-) 40931 | -0.003729 | | 3 1 3 1 | 3 5 2 5 | 287 177 | (+) 41218 | 0.005268 | | 3 1 3 1 | 2 6 2 5 | 286 178 | (+) 40933 | -0.008356 | | 3 1 3 1 | 2 6 2 5 | 286 178 | (-) 40933 | -0.006618 | | 3 1 3 1 | 3 6 2 5 | 287 178 | (+) 41219 | 0.003373 | | 3 1 3 1 | 1 8 2 5 | 285 180 | (-) 40650 | -0.003295 | | 3 1 3 1 | 2 8 2 5 | 286 180 | (+) 40935 | -0.003326 | | 3 1 3 1 | 2 12 2 5 | 286 184 | (+) 40939 | 0.003799 | | 2 2 1 1 | 3 2 5 5 | 95 94 | (-) 51837 | 0.004125 | | 1 2 2 1 | 1 2 2 4 | 159 71 | (-) 59910 | -0.005851 | | 1 2 2 1 | 1 5 2 4 | 159 74 | (-) 59913 | -0.003428 | | 1 2 2 1 | 1 1 2 5 | 159 93 | (-) 59932 | -0.003749 | | 1 2 2 1 | 5 1 2 5 | 163 93 | (-) 60574 | -0.003961 | | 1 2 2 1 | 1 3 2 5 | 159 95 | (-) 59934 | -0.003517 | | 1 2 2 1 | 5 3 2 5 | 163 95 | (-) 60576 | 0.006098 | | 4 2 3 1 | 1 1 2 5 | 213 93 | (-) 69949 | 0.003961 | | 4 2 3 1 | 1 3 2 5 | 213 95 | (+) 69951 | -0.005268 | | 4 2 3 1 | 1 3 2 5 | 213 95 | (-) 69951 | -0.006098 | | 1 1 2 2 | 5 1 2 2 | 163 159 | (-) 60640 | 0.005207 | | 4 1 3 2 | 1 1 2 2 | 213 159 | (-) 70015 | -0.005207 | | 3 3 1 1 | 3 2 5 5 | 95 94 | (-) 76813 | 0.004125 | | 4 3 2 1 | 1 1 2 5 | 127 93 | (-) 80348 | 0.003961 | | 4 3 2 1 | 1 3 2 5 | 127 95 | (+) 80350 | -0.005268 | | 4 3 2 1 | 1 3 2 5 | 127 95 | (-) 80350 | -0.006098 | | 1 3 3 1 | 1 2 2 4 | 181 71 | (-) 88615 | -0.005851 | | 1 3 3 1 | 1 5 2 4 | 181 74 | (-) 88618 | -0.003428 | | 1 3 3 1 | 1 1 2 5 | 181 93 | (-) 88637 | -0.003749 | | 1 3 3 1 | 5 1 2 5 | 185 93 | (-) 89367 | 0.003961 | | 1 3 3 1 | 1 3 2 5 | 181 95 | (-) 88639 | -0.003517 | | 1 3 3 1 | 5 3 2 5 | 185 95 | (-) 89369 | -0.006098 | | 1 4 3 2 | 1 1 2 2 | 181 127 | (-) 88671 | 0.005207 | | 1 1 3 3 | 5 1 2 2 | 185 181 | (-) 89455 | -0.005207 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9894 Printed all single excitations greater than 0.199341 Printed all double excitations greater than 0.003243 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.9890 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3032 % Double Excitation Contribution (+/-): 0.2731 % / 0.4237 % ||T1||/||T2|| : 11.9376 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 2 | 239 | | 0.665460 | | 3 3 | 1 2 | 285 | | 0.665460 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 2 2 | 285 239 | (+) 40709 | 0.028688 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9415 Printed all single excitations greater than 0.199302 Printed all double excitations greater than 0.016695 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.5385 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1463 % Double Excitation Contribution (+/-): 0.2254 % / 0.6284 % ||T1||/||T2|| : 10.7765 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 2 | 239 | | -0.677883 | | 3 3 | 1 2 | 285 | | 0.677883 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 2 2 | 285 239 | (-) 40709 | -0.035323 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9593 Printed all single excitations greater than 0.199144 Printed all double excitations greater than 0.018480 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 101465 Converging for 3 roots. Start vector guessed from diagonal ... selected element no.159 Start vector guessed from diagonal ... selected element no.160 Start vector guessed from diagonal ... selected element no.161 SYMMETRY CLASS NR. 2 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2856327772 7.7724632421 2 0.4285706016 11.6619993017 3 0.4749740075 12.9247002081 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -460.181034821261733 @@ 2 2 -460.038096996800618 @@ 2 3 -459.991693590904902 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.7725 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.5088 % Double Excitation Contribution : 3.4912 % ||T1||/||T2|| : 5.2577 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 2 | 159 | | 0.917864 | | 1 2 | 2 2 | 160 | | -0.234093 | | 1 2 | 4 2 | 162 | | 0.222835 | +-----------------------------------------------------------------------------+ | 2 2 1 2 | 19 4 3 1 | 65 219 | 48679 | -0.055808 | | 2 2 1 2 | 22 4 3 1 | 68 219 | 48682 | -0.038767 | | 1 2 2 2 | 16 4 1 1 | 131 219 | 48745 | 0.051246 | | 1 2 2 2 | 19 4 2 1 | 177 219 | 48791 | 0.041580 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9777 Printed all single excitations greater than 0.196478 Printed all double excitations greater than 0.037369 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.6620 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.5497 % Double Excitation Contribution : 3.4503 % ||T1||/||T2|| : 5.2899 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 2 | 159 | | 0.261181 | | 1 2 | 2 2 | 160 | | 0.716926 | | 1 2 | 3 2 | 161 | | -0.596944 | +-----------------------------------------------------------------------------+ | 2 2 1 2 | 7 7 4 1 | 76 222 | 49359 | -0.045158 | | 4 2 3 2 | 3 5 2 1 | 215 220 | 49052 | 0.050325 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9711 Printed all single excitations greater than 0.196519 Printed all double excitations greater than 0.037150 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.9247 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.6938 % Double Excitation Contribution : 3.3062 % ||T1||/||T2|| : 5.4080 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 2 2 | 160 | | 0.609696 | | 1 2 | 3 2 | 161 | | 0.760866 | +-----------------------------------------------------------------------------+ | 2 2 1 2 | 7 7 4 1 | 76 222 | 49359 | 0.060616 | | 1 2 2 2 | 7 7 1 1 | 122 222 | 49405 | 0.043280 | | 4 2 3 2 | 3 5 2 1 | 215 220 | 49052 | 0.041048 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9787 Printed all single excitations greater than 0.196666 Printed all double excitations greater than 0.036366 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 202707 Converging for 3 roots. Start vector guessed from diagonal ... selected element no.159 Start vector guessed from diagonal ... selected element no.160 Start vector guessed from diagonal ... selected element no.161 SYMMETRY CLASS NR. 2 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2637914170 7.1781295979 2 0.4072344282 11.0814124893 3 0.4662997795 12.6886624568 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -460.202876181466308 @@ 2 2 -460.059433170216948 @@ 2 3 -460.000367818924133 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.1781 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0555 % Double Excitation Contribution (+/-): 0.2284 % / 0.7161 % ||T1||/||T2|| : 10.2409 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 2 | 159 | | 0.899528 | | 1 2 | 2 2 | 160 | | -0.295932 | | 1 2 | 4 2 | 162 | | 0.257291 | +-----------------------------------------------------------------------------+ | 2 2 1 2 | 19 4 3 1 | 65 219 | (-) 48679 | 0.023649 | | 1 2 2 2 | 16 4 1 1 | 131 219 | (-) 48745 | -0.025353 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9819 Printed all single excitations greater than 0.199053 Printed all double excitations greater than 0.019437 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.0814 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0393 % Double Excitation Contribution (+/-): 0.2702 % / 0.6904 % ||T1||/||T2|| : 10.1535 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 2 | 159 | | 0.314935 | | 1 2 | 2 2 | 160 | | 0.669575 | | 1 2 | 3 2 | 161 | | -0.637717 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 10 12 2 3 | 33 98 | (-) 21664 | 0.003950 | | 2 1 1 1 | 23 1 1 4 | 23 130 | (-) 28790 | 0.006242 | | 1 1 2 1 | 14 10 1 3 | 129 96 | (-) 21314 | 0.004302 | | 1 1 2 1 | 5 42 2 3 | 163 128 | (+) 28484 | -0.005657 | | 1 1 2 1 | 22 43 1 3 | 137 129 | (-) 28681 | 0.004680 | | 1 1 2 1 | 23 43 1 3 | 138 129 | (+) 28682 | 0.005172 | | 1 1 2 1 | 23 43 1 3 | 138 129 | (-) 28682 | 0.008944 | | 1 1 2 1 | 24 43 1 3 | 139 129 | (+) 28683 | -0.004796 | | 1 1 2 1 | 24 43 1 3 | 139 129 | (-) 28683 | -0.008371 | | 1 1 2 1 | 9 4 2 4 | 167 133 | (-) 29603 | 0.004627 | | 1 1 2 1 | 10 4 2 4 | 168 133 | (-) 29604 | -0.004431 | | 2 2 1 2 | 23 4 1 1 | 23 219 | (-) 48637 | -0.004578 | | 2 2 1 2 | 19 4 3 1 | 65 219 | (-) 48679 | 0.012583 | | 2 2 1 2 | 21 4 3 1 | 67 219 | (-) 48681 | 0.011539 | | 2 2 1 2 | 22 4 3 1 | 68 219 | (-) 48682 | 0.008148 | | 2 2 1 2 | 2 4 4 1 | 71 219 | (-) 48685 | 0.004330 | | 2 2 1 2 | 14 5 5 1 | 106 220 | (-) 48943 | 0.010860 | | 2 2 1 2 | 16 5 5 1 | 108 220 | (-) 48945 | -0.007598 | | 2 2 1 2 | 17 5 5 1 | 109 220 | (-) 48946 | 0.006852 | | 2 2 1 2 | 18 5 5 1 | 110 220 | (-) 48947 | 0.004175 | | 2 2 1 2 | 20 5 5 1 | 112 220 | (-) 48949 | -0.004045 | | 2 2 1 2 | 15 6 2 1 | 38 221 | (+) 49098 | 0.009499 | | 2 2 1 2 | 15 6 2 1 | 38 221 | (-) 49098 | -0.015624 | | 2 2 1 2 | 16 6 2 1 | 39 221 | (+) 49099 | -0.006101 | | 2 2 1 2 | 16 6 2 1 | 39 221 | (-) 49099 | 0.007596 | | 2 2 1 2 | 18 6 2 1 | 41 221 | (+) 49101 | 0.005925 | | 2 2 1 2 | 18 6 2 1 | 41 221 | (-) 49101 | -0.008042 | | 2 2 1 2 | 10 7 1 1 | 10 222 | (+) 49293 | 0.014982 | | 2 2 1 2 | 10 7 1 1 | 10 222 | (-) 49293 | -0.005986 | | 2 2 1 2 | 11 7 1 1 | 11 222 | (+) 49294 | 0.012807 | | 2 2 1 2 | 11 7 1 1 | 11 222 | (-) 49294 | -0.004312 | | 2 2 1 2 | 12 7 1 1 | 12 222 | (-) 49295 | -0.005077 | | 2 2 1 2 | 13 7 1 1 | 13 222 | (-) 49296 | -0.005937 | | 2 2 1 2 | 15 7 1 1 | 15 222 | (-) 49298 | -0.005355 | | 2 2 1 2 | 16 7 1 1 | 16 222 | (-) 49299 | -0.004118 | | 2 2 1 2 | 7 7 4 1 | 76 222 | (-) 49359 | 0.012490 | | 2 2 1 2 | 9 7 4 1 | 78 222 | (-) 49361 | -0.005062 | | 2 2 1 2 | 10 7 4 1 | 79 222 | (-) 49362 | 0.006968 | | 2 2 1 2 | 2 8 5 1 | 94 223 | (+) 49600 | 0.008763 | | 2 2 1 2 | 3 8 5 1 | 95 223 | (+) 49601 | 0.010379 | | 2 2 1 2 | 4 8 5 1 | 96 223 | (+) 49602 | -0.006008 | | 2 2 1 2 | 21 10 1 1 | 21 225 | (-) 49973 | -0.005596 | | 2 2 1 2 | 21 10 3 1 | 67 225 | (+) 50019 | -0.007601 | | 2 2 1 2 | 16 11 2 1 | 39 226 | (+) 50214 | 0.005240 | | 2 2 1 2 | 16 11 2 1 | 39 226 | (-) 50214 | -0.006858 | | 2 2 1 2 | 19 11 2 1 | 42 226 | (-) 50217 | -0.004086 | | 2 2 1 2 | 13 11 5 1 | 105 226 | (-) 50280 | 0.004563 | | 2 2 1 2 | 11 12 4 1 | 80 227 | (+) 50478 | -0.004267 | | 2 2 1 2 | 13 12 4 1 | 82 227 | (+) 50480 | 0.004070 | | 2 2 1 2 | 22 15 3 1 | 68 230 | (-) 51135 | 0.004432 | | 2 2 1 2 | 23 15 3 1 | 69 230 | (+) 51136 | 0.006695 | | 2 2 1 2 | 23 15 3 1 | 69 230 | (-) 51136 | -0.005851 | | 2 2 1 2 | 1 15 4 1 | 70 230 | (+) 51137 | -0.004491 | | 2 2 1 2 | 18 16 5 1 | 110 231 | (-) 51400 | -0.005736 | | 2 2 1 2 | 19 16 5 1 | 111 231 | (-) 51401 | 0.005127 | | 2 2 1 2 | 5 19 5 1 | 97 234 | (-) 52056 | 0.003968 | | 1 2 2 2 | 16 4 1 1 | 131 219 | (-) 48745 | -0.015954 | | 1 2 2 2 | 17 4 1 1 | 132 219 | (-) 48746 | 0.005828 | | 1 2 2 2 | 19 4 1 1 | 134 219 | (-) 48748 | -0.007342 | | 1 2 2 2 | 19 4 2 1 | 177 219 | (+) 48791 | 0.013011 | | 1 2 2 2 | 19 4 2 1 | 177 219 | (-) 48791 | -0.015293 | | 1 2 2 2 | 20 4 2 1 | 178 219 | (+) 48792 | -0.005322 | | 1 2 2 2 | 20 4 2 1 | 178 219 | (-) 48792 | 0.005947 | | 1 2 2 2 | 22 4 2 1 | 180 219 | (+) 48794 | 0.006597 | | 1 2 2 2 | 22 4 2 1 | 180 219 | (-) 48794 | -0.006440 | | 1 2 2 2 | 34 5 1 1 | 149 220 | (+) 48986 | -0.015604 | | 1 2 2 2 | 34 5 1 1 | 149 220 | (-) 48986 | 0.015487 | | 1 2 2 2 | 35 5 1 1 | 150 220 | (-) 48987 | -0.006771 | | 1 2 2 2 | 36 5 1 1 | 151 220 | (-) 48988 | 0.012042 | | 1 2 2 2 | 37 5 1 1 | 152 220 | (-) 48989 | 0.012384 | | 1 2 2 2 | 40 5 1 1 | 155 220 | (-) 48992 | 0.005749 | | 1 2 2 2 | 41 5 1 1 | 156 220 | (-) 48993 | 0.006173 | | 1 2 2 2 | 32 6 2 1 | 190 221 | (-) 49250 | -0.008964 | | 1 2 2 2 | 34 6 2 1 | 192 221 | (-) 49252 | 0.003990 | | 1 2 2 2 | 35 6 2 1 | 193 221 | (-) 49253 | -0.006748 | | 1 2 2 2 | 36 6 2 1 | 194 221 | (-) 49254 | -0.004290 | | 1 2 2 2 | 7 7 1 1 | 122 222 | (+) 49405 | -0.007037 | | 1 2 2 2 | 7 7 1 1 | 122 222 | (-) 49405 | 0.014326 | | 1 2 2 2 | 10 7 1 1 | 125 222 | (+) 49408 | -0.005677 | | 1 2 2 2 | 10 7 1 1 | 125 222 | (-) 49408 | 0.007494 | | 1 2 2 2 | 20 9 1 1 | 135 224 | (-) 49864 | -0.006115 | | 1 2 2 2 | 21 9 1 1 | 136 224 | (+) 49865 | -0.006283 | | 1 2 2 2 | 21 9 1 1 | 136 224 | (-) 49865 | -0.011229 | | 1 2 2 2 | 22 9 1 1 | 137 224 | (+) 49866 | 0.005808 | | 1 2 2 2 | 22 9 1 1 | 137 224 | (-) 49866 | 0.010813 | | 1 2 2 2 | 24 9 1 1 | 139 224 | (-) 49868 | 0.004077 | | 1 2 2 2 | 22 9 2 1 | 180 224 | (-) 49909 | -0.004042 | | 1 2 2 2 | 36 11 1 1 | 151 226 | (+) 50326 | -0.005603 | | 1 2 2 2 | 10 12 1 1 | 125 227 | (+) 50523 | -0.004977 | | 1 2 2 2 | 20 15 1 1 | 135 230 | (-) 51202 | 0.004563 | | 1 2 2 2 | 23 15 2 1 | 181 230 | (+) 51248 | -0.004609 | | 1 2 2 2 | 23 15 2 1 | 181 230 | (-) 51248 | 0.005604 | | 4 2 3 2 | 3 5 2 1 | 215 220 | (-) 49052 | -0.015697 | | 4 2 3 2 | 4 5 2 1 | 216 220 | (-) 49053 | 0.006913 | | 4 2 3 2 | 6 5 2 1 | 218 220 | (-) 49055 | -0.007449 | | 4 2 3 2 | 9 10 2 1 | 221 225 | (+) 50173 | -0.004511 | | 4 2 3 2 | 6 13 1 1 | 207 228 | (+) 50828 | 0.004018 | | 4 2 3 2 | 6 13 1 1 | 207 228 | (-) 50828 | -0.004074 | | 2 3 1 3 | 6 9 5 2 | 98 293 | (-) 65214 | 0.006115 | | 2 3 1 3 | 7 9 5 2 | 99 293 | (+) 65215 | 0.006283 | | 2 3 1 3 | 7 9 5 2 | 99 293 | (-) 65215 | 0.011229 | | 2 3 1 3 | 8 9 5 2 | 100 293 | (+) 65216 | -0.005808 | | 2 3 1 3 | 8 9 5 2 | 100 293 | (-) 65216 | -0.010813 | | 1 3 2 3 | 28 9 1 2 | 143 293 | (-) 65259 | 0.004042 | | 1 3 2 3 | 25 10 2 2 | 183 294 | (-) 65522 | -0.005736 | | 1 3 2 3 | 26 10 2 2 | 184 294 | (-) 65523 | 0.005127 | | 4 3 3 3 | 6 9 1 2 | 207 293 | (+) 65323 | 0.007601 | | 4 3 3 3 | 6 9 1 2 | 207 293 | (-) 65323 | 0.006357 | | 4 3 1 1 | 11 6 4 3 | 44 52 | (-) 76002 | 0.004175 | | 4 3 1 1 | 1 6 5 3 | 45 52 | (-) 76003 | -0.004290 | | 2 3 3 1 | 12 5 2 3 | 136 51 | (-) 75947 | -0.004077 | | 4 4 1 2 | 6 5 3 1 | 28 120 | (-) 85982 | -0.006981 | | 3 4 2 2 | 8 5 2 1 | 86 120 | (-) 86040 | -0.007741 | | 3 4 2 2 | 15 6 1 1 | 70 121 | (+) 86171 | -0.005581 | | 2 4 3 2 | 18 4 2 1 | 142 119 | (-) 85949 | -0.006718 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9804 Printed all single excitations greater than 0.199037 Printed all double excitations greater than 0.003921 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.6887 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9646 % Double Excitation Contribution (+/-): 0.2880 % / 0.7474 % ||T1||/||T2|| : 9.7764 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 2 2 | 160 | | 0.645196 | | 1 2 | 3 2 | 161 | | 0.737794 | +-----------------------------------------------------------------------------+ | 2 2 1 2 | 7 7 4 1 | 76 222 | (-) 49359 | -0.021926 | | 1 2 2 2 | 7 7 1 1 | 122 222 | (-) 49405 | -0.020861 | | 4 2 3 2 | 3 5 2 1 | 215 220 | (-) 49052 | -0.023871 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9809 Printed all single excitations greater than 0.198962 Printed all double excitations greater than 0.020351 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 101465 Converging for 3 roots. Start vector guessed from diagonal ... selected element no.181 Start vector guessed from diagonal ... selected element no.182 Start vector guessed from diagonal ... selected element no.183 SYMMETRY CLASS NR. 3 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2856327772 7.7724632421 2 0.4285706016 11.6619993017 3 0.4749740075 12.9247002081 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -460.181034821261676 @@ 3 2 -460.038096996800562 @@ 3 3 -459.991693590904902 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.7725 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.5088 % Double Excitation Contribution : 3.4912 % ||T1||/||T2|| : 5.2577 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 2 | 181 | | 0.917864 | | 1 3 | 2 2 | 182 | | -0.234093 | | 1 3 | 4 2 | 184 | | 0.222835 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 18 12 1 2 | 18 250 | 55545 | 0.051246 | | 4 2 2 2 | 3 11 2 2 | 129 249 | 55433 | -0.055808 | | 4 2 2 2 | 6 11 2 2 | 132 249 | 55436 | -0.038767 | | 1 2 3 2 | 15 11 2 2 | 195 249 | 55499 | 0.041580 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9777 Printed all single excitations greater than 0.196478 Printed all double excitations greater than 0.037369 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.6620 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.5497 % Double Excitation Contribution : 3.4503 % ||T1||/||T2|| : 5.2899 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 2 | 181 | | 0.261181 | | 1 3 | 2 2 | 182 | | 0.716926 | | 1 3 | 3 2 | 183 | | -0.596944 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 10 13 5 2 | 102 251 | 55852 | 0.050325 | | 1 2 3 2 | 6 14 2 2 | 186 252 | 56159 | -0.045158 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9711 Printed all single excitations greater than 0.196519 Printed all double excitations greater than 0.037150 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.9247 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.6938 % Double Excitation Contribution : 3.3062 % ||T1||/||T2|| : 5.4080 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 2 2 | 182 | | 0.609696 | | 1 3 | 3 2 | 183 | | 0.760866 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 10 13 5 2 | 102 251 | 55852 | 0.041048 | | 1 2 3 2 | 3 14 1 2 | 140 252 | 56113 | 0.043280 | | 1 2 3 2 | 6 14 2 2 | 186 252 | 56159 | 0.060616 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9787 Printed all single excitations greater than 0.196666 Printed all double excitations greater than 0.036366 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 202707 Converging for 3 roots. Start vector guessed from diagonal ... selected element no.181 Start vector guessed from diagonal ... selected element no.182 Start vector guessed from diagonal ... selected element no.183 SYMMETRY CLASS NR. 3 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2637914170 7.1781295979 2 0.4072344282 11.0814124893 3 0.4662997795 12.6886624568 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -460.202876181466252 @@ 3 2 -460.059433170216948 @@ 3 3 -460.000367818924076 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.1781 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0555 % Double Excitation Contribution (+/-): 0.2284 % / 0.7161 % ||T1||/||T2|| : 10.2409 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 2 | 181 | | 0.899528 | | 1 3 | 2 2 | 182 | | -0.295932 | | 1 3 | 4 2 | 184 | | 0.257291 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 18 12 1 2 | 18 250 | (-) 55545 | -0.025353 | | 4 2 2 2 | 3 11 2 2 | 129 249 | (-) 55433 | 0.023649 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9819 Printed all single excitations greater than 0.199053 Printed all double excitations greater than 0.019437 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.0814 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0393 % Double Excitation Contribution (+/-): 0.2702 % / 0.6904 % ||T1||/||T2|| : 10.1535 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 2 | 181 | | 0.314935 | | 1 3 | 2 2 | 182 | | 0.669575 | | 1 3 | 3 2 | 183 | | -0.637717 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 10 12 2 3 | 33 98 | (-) 21664 | 0.003950 | | 3 1 1 1 | 23 1 3 4 | 69 130 | (-) 28836 | 0.006242 | | 3 1 1 1 | 10 3 1 5 | 10 175 | (-) 38812 | 0.006115 | | 3 1 1 1 | 11 3 1 5 | 11 175 | (+) 38813 | 0.006283 | | 3 1 1 1 | 11 3 1 5 | 11 175 | (-) 38813 | 0.011229 | | 3 1 1 1 | 12 3 1 5 | 12 175 | (+) 38814 | -0.005808 | | 3 1 1 1 | 12 3 1 5 | 12 175 | (-) 38814 | -0.010813 | | 3 1 1 1 | 9 3 3 5 | 55 175 | (-) 38857 | 0.004042 | | 3 1 1 1 | 3 4 5 5 | 95 176 | (-) 39120 | -0.005736 | | 3 1 1 1 | 4 4 5 5 | 96 176 | (-) 39121 | 0.005127 | | 4 1 2 1 | 3 10 2 3 | 129 96 | (-) 21314 | 0.004302 | | 4 1 2 1 | 11 43 2 3 | 137 129 | (-) 28681 | 0.004680 | | 1 1 3 1 | 29 42 2 3 | 209 128 | (+) 28530 | -0.005657 | | 1 1 3 1 | 1 43 1 3 | 138 129 | (+) 28682 | 0.005172 | | 1 1 3 1 | 1 43 1 3 | 138 129 | (-) 28682 | 0.008944 | | 1 1 3 1 | 2 43 1 3 | 139 129 | (+) 28683 | -0.004796 | | 1 1 3 1 | 2 43 1 3 | 139 129 | (-) 28683 | -0.008371 | | 1 1 3 1 | 30 4 1 4 | 167 133 | (-) 29603 | 0.004627 | | 1 1 3 1 | 31 4 1 4 | 168 133 | (-) 29604 | -0.004431 | | 1 1 3 1 | 28 3 1 5 | 165 175 | (-) 38967 | 0.006357 | | 3 2 1 2 | 18 11 4 2 | 87 249 | (-) 55391 | -0.004578 | | 3 2 1 2 | 18 12 1 2 | 18 250 | (-) 55545 | -0.015954 | | 3 2 1 2 | 19 12 1 2 | 19 250 | (-) 55546 | 0.005828 | | 3 2 1 2 | 21 12 1 2 | 21 250 | (-) 55548 | -0.007342 | | 3 2 1 2 | 10 13 3 2 | 56 251 | (-) 55806 | -0.015624 | | 3 2 1 2 | 11 13 3 2 | 57 251 | (-) 55807 | 0.007596 | | 3 2 1 2 | 13 13 3 2 | 59 251 | (-) 55809 | -0.008042 | | 3 2 1 2 | 10 13 5 2 | 102 251 | (-) 55852 | -0.015697 | | 3 2 1 2 | 11 13 5 2 | 103 251 | (-) 55853 | 0.006913 | | 3 2 1 2 | 13 13 5 2 | 105 251 | (-) 55855 | -0.007449 | | 3 2 1 2 | 8 14 2 2 | 31 252 | (-) 56004 | -0.008964 | | 3 2 1 2 | 10 14 2 2 | 33 252 | (-) 56006 | 0.003990 | | 3 2 1 2 | 11 14 2 2 | 34 252 | (-) 56007 | -0.006748 | | 3 2 1 2 | 12 14 2 2 | 35 252 | (-) 56008 | 0.004290 | | 3 2 1 2 | 5 14 4 2 | 74 252 | (+) 56047 | 0.014982 | | 3 2 1 2 | 5 14 4 2 | 74 252 | (-) 56047 | -0.005986 | | 3 2 1 2 | 6 14 4 2 | 75 252 | (+) 56048 | 0.012807 | | 3 2 1 2 | 6 14 4 2 | 75 252 | (-) 56048 | -0.004312 | | 3 2 1 2 | 7 14 4 2 | 76 252 | (-) 56049 | -0.005077 | | 3 2 1 2 | 8 14 4 2 | 77 252 | (-) 56050 | -0.005937 | | 3 2 1 2 | 10 14 4 2 | 79 252 | (-) 56052 | -0.005355 | | 3 2 1 2 | 11 14 4 2 | 80 252 | (-) 56053 | -0.004118 | | 3 2 1 2 | 21 17 1 2 | 21 255 | (-) 56663 | 0.004042 | | 3 2 1 2 | 16 18 3 2 | 62 256 | (+) 56927 | -0.004511 | | 3 2 1 2 | 11 18 5 2 | 103 256 | (+) 56968 | 0.005240 | | 3 2 1 2 | 11 18 5 2 | 103 256 | (-) 56968 | -0.006858 | | 3 2 1 2 | 14 18 5 2 | 106 256 | (-) 56971 | -0.004086 | | 3 2 1 2 | 2 21 3 2 | 48 259 | (+) 57582 | 0.004018 | | 3 2 1 2 | 2 21 3 2 | 48 259 | (-) 57582 | -0.004074 | | 3 2 1 2 | 22 23 1 2 | 22 261 | (-) 58002 | 0.004563 | | 4 2 2 2 | 3 11 2 2 | 129 249 | (-) 55433 | 0.012583 | | 4 2 2 2 | 5 11 2 2 | 131 249 | (-) 55435 | 0.011539 | | 4 2 2 2 | 6 11 2 2 | 132 249 | (-) 55436 | 0.008148 | | 4 2 2 2 | 9 11 2 2 | 135 249 | (-) 55439 | 0.004330 | | 4 2 2 2 | 5 17 2 2 | 131 255 | (-) 56773 | 0.005596 | | 4 2 2 2 | 6 22 2 2 | 132 260 | (-) 57889 | 0.004432 | | 4 2 2 2 | 7 22 2 2 | 133 260 | (+) 57890 | 0.006695 | | 4 2 2 2 | 7 22 2 2 | 133 260 | (-) 57890 | -0.005851 | | 4 2 2 2 | 8 22 2 2 | 134 260 | (+) 57891 | -0.004491 | | 1 2 3 2 | 15 11 2 2 | 195 249 | (-) 55499 | -0.015293 | | 1 2 3 2 | 16 11 2 2 | 196 249 | (-) 55500 | 0.005947 | | 1 2 3 2 | 18 11 2 2 | 198 249 | (-) 55502 | -0.006440 | | 1 2 3 2 | 33 12 1 2 | 170 250 | (-) 55697 | 0.010860 | | 1 2 3 2 | 35 12 1 2 | 172 250 | (-) 55699 | -0.007598 | | 1 2 3 2 | 36 12 1 2 | 173 250 | (-) 55700 | 0.006852 | | 1 2 3 2 | 37 12 1 2 | 174 250 | (-) 55701 | -0.004175 | | 1 2 3 2 | 39 12 1 2 | 176 250 | (-) 55703 | -0.004045 | | 1 2 3 2 | 33 12 2 2 | 213 250 | (+) 55740 | -0.015604 | | 1 2 3 2 | 33 12 2 2 | 213 250 | (-) 55740 | 0.015487 | | 1 2 3 2 | 34 12 2 2 | 214 250 | (-) 55741 | -0.006771 | | 1 2 3 2 | 35 12 2 2 | 215 250 | (-) 55742 | 0.012042 | | 1 2 3 2 | 36 12 2 2 | 216 250 | (-) 55743 | 0.012384 | | 1 2 3 2 | 39 12 2 2 | 219 250 | (-) 55746 | 0.005749 | | 1 2 3 2 | 40 12 2 2 | 220 250 | (-) 55747 | 0.006173 | | 1 2 3 2 | 3 14 1 2 | 140 252 | (-) 56113 | 0.014326 | | 1 2 3 2 | 6 14 1 2 | 143 252 | (-) 56116 | 0.007494 | | 1 2 3 2 | 6 14 2 2 | 186 252 | (-) 56159 | 0.012490 | | 1 2 3 2 | 8 14 2 2 | 188 252 | (-) 56161 | -0.005062 | | 1 2 3 2 | 9 14 2 2 | 189 252 | (-) 56162 | 0.006968 | | 1 2 3 2 | 21 15 1 2 | 158 253 | (+) 56354 | 0.008763 | | 1 2 3 2 | 22 15 1 2 | 159 253 | (+) 56355 | 0.010379 | | 1 2 3 2 | 23 15 1 2 | 160 253 | (+) 56356 | -0.006008 | | 1 2 3 2 | 19 16 2 2 | 199 254 | (-) 56618 | 0.006115 | | 1 2 3 2 | 20 16 2 2 | 200 254 | (+) 56619 | 0.006283 | | 1 2 3 2 | 20 16 2 2 | 200 254 | (-) 56619 | 0.011229 | | 1 2 3 2 | 21 16 2 2 | 201 254 | (+) 56620 | -0.005808 | | 1 2 3 2 | 21 16 2 2 | 201 254 | (-) 56620 | -0.010813 | | 1 2 3 2 | 23 16 2 2 | 203 254 | (-) 56622 | 0.004077 | | 1 2 3 2 | 35 18 2 2 | 215 256 | (-) 57080 | 0.004563 | | 1 2 3 2 | 7 19 1 2 | 144 257 | (+) 57232 | -0.004267 | | 1 2 3 2 | 9 19 1 2 | 146 257 | (+) 57234 | 0.004070 | | 1 2 3 2 | 9 19 2 2 | 189 257 | (+) 57277 | -0.004977 | | 1 2 3 2 | 19 22 2 2 | 199 260 | (-) 57956 | 0.005604 | | 1 2 3 2 | 37 23 1 2 | 174 261 | (-) 58154 | 0.005736 | | 1 2 3 2 | 38 23 1 2 | 175 261 | (-) 58155 | -0.005127 | | 1 3 3 3 | 24 3 1 1 | 161 264 | (-) 58810 | 0.003968 | | 4 2 1 1 | 11 6 2 3 | 22 52 | (-) 75980 | 0.004175 | | 4 2 1 1 | 1 6 3 3 | 23 52 | (-) 75981 | -0.004290 | | 3 2 2 1 | 20 6 1 3 | 75 52 | (-) 76033 | -0.004077 | | 4 1 1 2 | 6 32 3 2 | 28 190 | (+) 96272 | -0.013011 | | 4 1 1 2 | 7 32 3 2 | 29 190 | (+) 96273 | -0.009499 | | 4 1 1 2 | 8 32 3 2 | 30 190 | (+) 96274 | 0.007037 | | 4 1 1 2 | 10 32 3 2 | 32 190 | (+) 96276 | -0.007601 | | 4 1 1 2 | 10 32 3 2 | 32 190 | (-) 96276 | 0.007741 | | 4 1 1 2 | 11 32 3 2 | 33 190 | (+) 96277 | 0.005603 | | 4 1 1 2 | 5 33 4 2 | 38 191 | (+) 96429 | -0.005581 | | 3 1 2 2 | 4 32 2 2 | 82 190 | (-) 96326 | -0.006981 | | 2 1 3 2 | 13 5 1 1 | 114 120 | (+) 86068 | -0.007601 | | 2 1 3 2 | 9 31 1 2 | 110 189 | (-) 96207 | -0.006718 | | 2 1 3 2 | 3 33 1 2 | 104 191 | (+) 96495 | 0.005322 | | 2 1 3 2 | 4 33 1 2 | 105 191 | (+) 96496 | 0.006101 | | 2 1 3 2 | 11 33 1 2 | 112 191 | (+) 96503 | 0.004609 | | 2 1 3 2 | 8 36 1 2 | 109 194 | (+) 96941 | -0.006597 | | 2 1 3 2 | 9 36 1 2 | 110 194 | (+) 96942 | -0.005925 | | 2 1 3 2 | 10 36 1 2 | 111 194 | (+) 96943 | 0.005677 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9804 Printed all single excitations greater than 0.199037 Printed all double excitations greater than 0.003921 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.6887 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9646 % Double Excitation Contribution (+/-): 0.2880 % / 0.7474 % ||T1||/||T2|| : 9.7764 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 2 2 | 182 | | 0.645196 | | 1 3 | 3 2 | 183 | | 0.737794 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 10 13 5 2 | 102 251 | (-) 55852 | -0.023871 | | 1 2 3 2 | 3 14 1 2 | 140 252 | (-) 56113 | -0.020861 | | 1 2 3 2 | 6 14 2 2 | 186 252 | (-) 56159 | -0.021926 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9809 Printed all single excitations greater than 0.198962 Printed all double excitations greater than 0.020351 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 95005 Converging for 3 roots. Start vector guessed from diagonal ... selected element no.125 Start vector guessed from diagonal ... selected element no. 79 Start vector guessed from diagonal ... selected element no. 80 SYMMETRY CLASS NR. 4 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5109782136 13.9044244941 2 0.5139482372 13.9852429476 3 0.5522632764 15.0278481990 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -459.955689384782431 @@ 4 2 -459.952719361174388 @@ 4 3 -459.914404322024495 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.9044 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8653 % Double Excitation Contribution : 3.1347 % ||T1||/||T2|| : 5.5589 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 2 | 125 | | 0.684831 | | 3 2 | 1 2 | 79 | | 0.684823 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 22 36 1 4 | 77 165 | 73914 | 0.050487 | | 2 1 3 1 | 22 36 1 4 | 123 165 | 73960 | 0.044241 | | 3 2 2 2 | 9 23 2 2 | 87 261 | 88036 | 0.044241 | | 2 2 3 2 | 9 23 2 2 | 133 261 | 88082 | 0.050487 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9731 Printed all single excitations greater than 0.196840 Printed all double excitations greater than 0.035410 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.9852 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.0205 % Double Excitation Contribution : 2.9795 % ||T1||/||T2|| : 5.7064 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 2 | 125 | | 0.680231 | | 3 2 | 1 2 | 79 | | -0.680229 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 22 36 1 4 | 77 165 | 73914 | -0.041594 | | 2 1 3 1 | 22 36 1 4 | 123 165 | 73960 | -0.041594 | | 3 2 2 2 | 9 23 2 2 | 87 261 | 88036 | 0.041594 | | 2 2 3 2 | 9 23 2 2 | 133 261 | 88082 | 0.041594 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9656 Printed all single excitations greater than 0.196998 Printed all double excitations greater than 0.034523 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.0278 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.2105 % Double Excitation Contribution : 2.7895 % ||T1||/||T2|| : 5.9033 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 2 2 | 126 | | -0.677078 | | 3 2 | 2 2 | 80 | | 0.677068 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 4 4 | 71 70 | 15458 | -0.008127 | | 3 2 1 1 | 2 1 5 4 | 94 70 | 15481 | 0.006692 | | 3 2 1 1 | 1 2 4 4 | 70 71 | 15680 | 0.008127 | | 3 2 1 1 | 2 2 5 4 | 94 71 | 15704 | 0.010362 | | 3 2 1 1 | 5 2 5 4 | 97 71 | 15707 | 0.008964 | | 3 2 1 1 | 1 2 4 5 | 70 94 | 20809 | -0.006693 | | 3 2 1 1 | 2 2 4 5 | 71 94 | 20810 | -0.010363 | | 3 2 1 1 | 2 5 4 5 | 71 97 | 21479 | -0.008964 | | 1 2 3 1 | 22 2 1 4 | 159 71 | 15769 | -0.008883 | | 1 2 3 1 | 23 2 1 4 | 160 71 | 15770 | 0.012476 | | 1 2 3 1 | 26 2 1 4 | 163 71 | 15773 | -0.027932 | | 1 2 3 1 | 27 2 1 4 | 164 71 | 15774 | 0.010368 | | 1 2 3 1 | 31 2 1 4 | 168 71 | 15778 | -0.012340 | | 1 2 3 1 | 33 2 2 4 | 213 71 | 15823 | 0.027932 | | 1 2 3 1 | 34 2 2 4 | 214 71 | 15824 | -0.012340 | | 1 2 3 1 | 26 2 1 5 | 163 94 | 20902 | 0.008268 | | 1 2 3 1 | 30 2 1 5 | 167 94 | 20906 | -0.006908 | | 1 2 3 1 | 32 2 1 5 | 169 94 | 20908 | 0.015432 | | 1 2 3 1 | 33 2 2 5 | 213 94 | 20952 | -0.008267 | | 1 2 3 1 | 35 2 2 5 | 215 94 | 20954 | -0.015432 | | 3 1 1 2 | 2 12 4 1 | 71 127 | 28169 | -0.027932 | | 3 1 1 2 | 2 12 5 1 | 94 127 | 28192 | 0.008267 | | 3 1 1 2 | 2 13 4 1 | 71 128 | 28392 | 0.012340 | | 3 1 1 2 | 2 14 5 1 | 94 129 | 28638 | 0.015432 | | 3 1 1 2 | 2 23 4 2 | 71 181 | 40211 | 0.008883 | | 3 1 1 2 | 2 24 4 2 | 71 182 | 40434 | -0.012476 | | 3 1 1 2 | 2 27 4 2 | 71 185 | 41103 | -0.027932 | | 3 1 1 2 | 2 27 5 2 | 94 185 | 41126 | 0.008267 | | 3 1 1 2 | 2 28 4 2 | 71 186 | 41326 | -0.010368 | | 3 1 1 2 | 2 31 5 2 | 94 189 | 42018 | 0.006908 | | 3 1 1 2 | 2 32 4 2 | 71 190 | 42218 | -0.012340 | | 3 1 1 2 | 2 33 5 2 | 94 191 | 42464 | 0.015433 | | 1 1 3 2 | 22 12 1 1 | 159 127 | 28257 | 0.010733 | | 1 1 3 2 | 23 12 1 1 | 160 127 | 28258 | -0.007779 | | 1 1 3 2 | 30 12 1 1 | 167 127 | 28265 | -0.011150 | | 1 1 3 2 | 35 12 2 1 | 215 127 | 28313 | -0.007258 | | 1 1 3 2 | 33 14 2 1 | 213 129 | 28757 | 0.007258 | | 1 1 3 2 | 26 23 1 2 | 163 181 | 40303 | 0.010734 | | 1 1 3 2 | 33 23 2 2 | 213 181 | 40353 | -0.010734 | | 1 1 3 2 | 26 24 1 2 | 163 182 | 40526 | -0.007779 | | 1 1 3 2 | 33 24 2 2 | 213 182 | 40576 | 0.007779 | | 1 1 3 2 | 22 27 1 2 | 159 185 | 41191 | 0.010734 | | 1 1 3 2 | 23 27 1 2 | 160 185 | 41192 | -0.007779 | | 1 1 3 2 | 30 27 1 2 | 167 185 | 41199 | -0.011150 | | 1 1 3 2 | 32 27 1 2 | 169 185 | 41201 | 0.007257 | | 1 1 3 2 | 26 31 1 2 | 163 189 | 42087 | -0.011150 | | 1 1 3 2 | 33 31 2 2 | 213 189 | 42137 | 0.011151 | | 1 1 3 2 | 26 33 1 2 | 163 191 | 42533 | -0.007258 | | 4 1 1 1 | 2 13 1 3 | 2 99 | 64137 | -0.008829 | | 4 1 1 1 | 2 38 3 4 | 24 167 | 74155 | -0.017533 | | 4 1 1 1 | 4 38 3 4 | 26 167 | 74157 | -0.014863 | | 4 1 1 1 | 5 38 3 4 | 27 167 | 74158 | -0.015776 | | 4 1 1 1 | 8 38 3 4 | 30 167 | 74161 | -0.009120 | | 4 1 1 1 | 9 38 3 4 | 31 167 | 74162 | -0.008633 | | 4 1 1 1 | 1 38 4 4 | 34 167 | 74165 | 0.008829 | | 4 1 1 1 | 4 40 4 4 | 37 169 | 74462 | -0.016829 | | 4 1 1 1 | 5 40 4 4 | 38 169 | 74463 | 0.010462 | | 4 1 1 1 | 6 40 4 4 | 39 169 | 74464 | -0.009107 | | 4 1 1 1 | 7 40 4 4 | 40 169 | 74465 | -0.011927 | | 4 1 1 1 | 2 41 1 4 | 2 170 | 74574 | 0.007387 | | 4 1 1 1 | 3 41 1 4 | 3 170 | 74575 | -0.013385 | | 4 1 1 1 | 6 2 3 5 | 28 174 | 75188 | -0.009049 | | 4 1 1 1 | 7 2 3 5 | 29 174 | 75189 | -0.008020 | | 4 1 1 1 | 9 4 4 5 | 42 176 | 75496 | -0.011976 | | 4 1 1 1 | 11 6 5 5 | 55 178 | 75803 | 0.009979 | | 3 1 2 1 | 3 28 2 2 | 81 71 | 60100 | -0.014668 | | 3 1 2 1 | 16 30 2 2 | 94 73 | 60407 | 0.007715 | | 3 1 2 1 | 22 36 1 4 | 77 165 | 73914 | 0.009782 | | 3 1 2 1 | 12 38 2 4 | 90 167 | 74221 | 0.028218 | | 3 1 2 1 | 13 38 2 4 | 91 167 | 74222 | -0.009871 | | 3 1 2 1 | 14 38 2 4 | 92 167 | 74223 | -0.007551 | | 3 1 2 1 | 15 38 2 4 | 93 167 | 74224 | 0.014013 | | 3 1 2 1 | 17 38 2 4 | 95 167 | 74226 | 0.011976 | | 3 1 2 1 | 18 38 2 4 | 96 167 | 74227 | 0.007922 | | 3 1 2 1 | 9 1 1 5 | 64 173 | 75077 | 0.008595 | | 3 1 2 1 | 12 5 2 5 | 90 177 | 75691 | -0.007291 | | 2 1 3 1 | 3 28 2 2 | 127 71 | 60146 | 0.014669 | | 2 1 3 1 | 16 30 2 2 | 140 73 | 60453 | -0.007714 | | 2 1 3 1 | 2 12 1 3 | 103 98 | 64091 | 0.008829 | | 2 1 3 1 | 22 36 1 4 | 123 165 | 73960 | 0.009782 | | 2 1 3 1 | 4 37 2 4 | 128 166 | 74112 | -0.012023 | | 2 1 3 1 | 5 37 2 4 | 129 166 | 74113 | 0.010029 | | 2 1 3 1 | 7 37 2 4 | 131 166 | 74115 | -0.009849 | | 2 1 3 1 | 8 37 2 4 | 132 166 | 74116 | -0.014668 | | 2 1 3 1 | 13 37 2 4 | 137 166 | 74121 | -0.007714 | | 2 1 3 1 | 12 38 2 4 | 136 167 | 74267 | 0.019079 | | 2 1 3 1 | 13 38 2 4 | 137 167 | 74268 | -0.009871 | | 2 1 3 1 | 15 38 2 4 | 139 167 | 74270 | 0.011980 | | 2 1 3 1 | 17 38 2 4 | 141 167 | 74272 | -0.011976 | | 2 1 3 1 | 3 40 1 4 | 104 169 | 74529 | -0.008761 | | 2 1 3 1 | 5 1 2 5 | 129 173 | 75142 | -0.007463 | | 2 1 3 1 | 19 3 2 5 | 143 175 | 75450 | 0.011976 | | 3 2 2 2 | 9 23 2 2 | 87 261 | 88036 | -0.009782 | | 2 2 3 2 | 9 23 2 2 | 133 261 | 88082 | -0.009782 | | 4 3 1 3 | 1 2 4 1 | 34 263 | 88277 | 0.017533 | | 4 3 1 3 | 3 2 4 1 | 36 263 | 88279 | 0.014863 | | 4 3 1 3 | 4 2 4 1 | 37 263 | 88280 | 0.015776 | | 4 3 1 3 | 7 2 4 1 | 40 263 | 88283 | 0.009120 | | 4 3 1 3 | 8 2 4 1 | 41 263 | 88284 | 0.008634 | | 4 3 1 3 | 11 2 4 1 | 44 263 | 88287 | 0.008829 | | 4 3 1 3 | 1 3 1 1 | 1 264 | 88391 | 0.007551 | | 4 3 1 3 | 2 3 1 1 | 2 264 | 88392 | -0.014013 | | 4 3 1 3 | 4 3 1 1 | 4 264 | 88394 | -0.011976 | | 4 3 1 3 | 5 3 1 1 | 5 264 | 88395 | -0.007922 | | 4 3 1 3 | 3 4 5 1 | 47 265 | 88584 | 0.016829 | | 4 3 1 3 | 4 4 5 1 | 48 265 | 88585 | -0.010462 | | 4 3 1 3 | 5 4 5 1 | 49 265 | 88586 | 0.009107 | | 4 3 1 3 | 6 4 5 1 | 50 265 | 88587 | 0.011928 | | 4 3 1 3 | 2 5 2 1 | 13 266 | 88697 | 0.008761 | | 4 3 1 3 | 5 9 4 1 | 38 270 | 89310 | 0.007463 | | 4 3 1 3 | 6 11 1 1 | 6 272 | 89572 | 0.011976 | | 4 3 1 3 | 8 11 5 1 | 52 272 | 89618 | -0.011976 | | 4 3 1 3 | 8 13 2 1 | 19 274 | 89879 | -0.009979 | | 3 3 2 3 | 22 2 2 1 | 100 263 | 88343 | -0.019079 | | 3 3 2 3 | 23 2 2 1 | 101 263 | 88344 | 0.009871 | | 3 3 2 3 | 19 8 1 1 | 74 269 | 89199 | -0.008595 | | 3 3 2 3 | 22 12 2 1 | 100 273 | 89813 | 0.007291 | | 2 3 3 3 | 14 1 2 1 | 138 262 | 88234 | 0.012023 | | 2 3 3 3 | 15 1 2 1 | 139 262 | 88235 | -0.010029 | | 2 3 3 3 | 17 1 2 1 | 141 262 | 88237 | 0.009850 | | 2 3 3 3 | 18 1 2 1 | 142 262 | 88238 | -0.014669 | | 2 3 3 3 | 23 1 2 1 | 147 262 | 88243 | -0.007714 | | 2 3 3 3 | 2 2 1 1 | 103 263 | 88346 | -0.011980 | | 2 3 3 3 | 4 2 1 1 | 105 263 | 88348 | 0.011976 | | 2 3 3 3 | 22 2 2 1 | 146 263 | 88389 | -0.028218 | | 2 3 3 3 | 23 2 2 1 | 147 263 | 88390 | 0.009871 | | 2 3 3 3 | 12 4 1 1 | 113 265 | 88650 | -0.007387 | | 2 3 3 3 | 13 4 1 1 | 114 265 | 88651 | 0.013385 | | 2 3 3 3 | 15 8 2 1 | 139 269 | 89264 | 0.009049 | | 2 3 3 3 | 16 8 2 1 | 140 269 | 89265 | 0.008020 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9677 Printed all single excitations greater than 0.197191 Printed all double excitations greater than 0.006681 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 189863 Converging for 3 roots. Start vector guessed from diagonal ... selected element no.125 Start vector guessed from diagonal ... selected element no. 79 Start vector guessed from diagonal ... selected element no. 80 SYMMETRY CLASS NR. 4 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4975302164 13.5384858747 2 0.5151890517 14.0190072269 3 0.5289398250 14.3931848031 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -459.969137382011866 @@ 4 2 -459.951478546705061 @@ 4 3 -459.937727773378526 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.5385 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1463 % Double Excitation Contribution (+/-): 0.2254 % / 0.6284 % ||T1||/||T2|| : 10.7764 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 2 | 125 | | 0.677881 | | 3 2 | 1 2 | 79 | | 0.677880 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 22 36 1 4 | 77 165 | (-) 73914 | -0.019185 | | 2 2 3 2 | 9 23 2 2 | 133 261 | (-) 88082 | -0.019185 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9591 Printed all single excitations greater than 0.199144 Printed all double excitations greater than 0.018480 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.0190 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0169 % Double Excitation Contribution (+/-): 0.2370 % / 0.7461 % ||T1||/||T2|| : 10.0359 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 2 | 125 | | -0.688551 | | 3 2 | 1 2 | 79 | | 0.688555 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 22 36 1 4 | 77 165 | (-) 73914 | -0.024246 | | 2 2 3 2 | 9 23 2 2 | 133 261 | (-) 88082 | 0.024247 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9744 Printed all single excitations greater than 0.199014 Printed all double excitations greater than 0.019830 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.3932 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2658 % Double Excitation Contribution (+/-): 0.1856 % / 0.5486 % ||T1||/||T2|| : 11.6278 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 2 2 | 126 | | 0.671235 | | 3 2 | 2 2 | 80 | | 0.671232 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 4 4 | 71 70 | (-) 15458 | 0.003880 | | 3 2 1 1 | 2 1 5 4 | 94 70 | (-) 15481 | -0.003726 | | 3 2 1 1 | 1 2 4 4 | 70 71 | (-) 15680 | -0.003879 | | 3 2 1 1 | 2 2 5 4 | 94 71 | (-) 15704 | -0.005039 | | 3 2 1 1 | 5 2 5 4 | 97 71 | (-) 15707 | -0.004333 | | 3 2 1 1 | 1 2 4 5 | 70 94 | (-) 20809 | 0.003727 | | 3 2 1 1 | 2 2 4 5 | 71 94 | (-) 20810 | 0.005039 | | 3 2 1 1 | 2 5 4 5 | 71 97 | (-) 21479 | 0.004333 | | 1 2 3 1 | 23 2 1 4 | 160 71 | (-) 15770 | -0.004205 | | 1 2 3 1 | 26 2 1 4 | 163 71 | (-) 15773 | 0.008216 | | 1 2 3 1 | 31 2 1 4 | 168 71 | (-) 15778 | 0.004880 | | 1 2 3 1 | 33 2 2 4 | 213 71 | (+) 15823 | 0.005596 | | 1 2 3 1 | 33 2 2 4 | 213 71 | (-) 15823 | -0.012948 | | 1 2 3 1 | 34 2 2 4 | 214 71 | (-) 15824 | 0.005966 | | 1 2 3 1 | 26 2 1 5 | 163 94 | (-) 20902 | -0.003572 | | 1 2 3 1 | 30 2 1 5 | 167 94 | (-) 20906 | -0.004832 | | 1 2 3 1 | 33 2 2 5 | 213 94 | (-) 20952 | 0.003656 | | 1 2 3 1 | 35 2 2 5 | 215 94 | (-) 20954 | 0.006996 | | 3 1 1 2 | 2 12 4 1 | 71 127 | (+) 28169 | 0.005596 | | 3 1 1 2 | 2 12 4 1 | 71 127 | (-) 28169 | 0.012949 | | 3 1 1 2 | 2 12 5 1 | 94 127 | (-) 28192 | -0.003656 | | 3 1 1 2 | 2 13 4 1 | 71 128 | (-) 28392 | -0.005966 | | 3 1 1 2 | 2 14 5 1 | 94 129 | (-) 28638 | -0.006996 | | 3 1 1 2 | 2 24 4 2 | 71 182 | (-) 40434 | 0.004205 | | 3 1 1 2 | 2 27 4 2 | 71 185 | (-) 41103 | 0.008216 | | 3 1 1 2 | 2 27 5 2 | 94 185 | (-) 41126 | -0.003572 | | 3 1 1 2 | 2 31 5 2 | 94 189 | (-) 42018 | 0.004832 | | 3 1 1 2 | 2 32 4 2 | 71 190 | (-) 42218 | 0.004880 | | 1 1 3 2 | 32 12 1 1 | 169 127 | (-) 28267 | 0.004763 | | 1 1 3 2 | 26 14 1 1 | 163 129 | (-) 28707 | 0.004583 | | 1 1 3 2 | 26 23 1 2 | 163 181 | (-) 40303 | 0.005748 | | 1 1 3 2 | 26 24 1 2 | 163 182 | (-) 40526 | -0.003865 | | 1 1 3 2 | 26 26 1 2 | 163 184 | (-) 40972 | 0.003570 | | 1 1 3 2 | 22 27 1 2 | 159 185 | (+) 41191 | 0.005235 | | 1 1 3 2 | 22 27 1 2 | 159 185 | (-) 41191 | 0.005747 | | 1 1 3 2 | 23 27 1 2 | 160 185 | (+) 41192 | -0.004210 | | 1 1 3 2 | 23 27 1 2 | 160 185 | (-) 41192 | -0.003865 | | 1 1 3 2 | 25 27 1 2 | 162 185 | (-) 41194 | 0.003571 | | 1 1 3 2 | 30 27 1 2 | 167 185 | (-) 41199 | -0.005498 | | 1 1 3 2 | 32 27 1 2 | 169 185 | (-) 41201 | 0.003579 | | 1 1 3 2 | 35 27 2 2 | 215 185 | (-) 41247 | 0.004583 | | 1 1 3 2 | 26 31 1 2 | 163 189 | (+) 42087 | 0.006034 | | 1 1 3 2 | 26 31 1 2 | 163 189 | (-) 42087 | -0.005499 | | 1 1 3 2 | 23 33 1 2 | 160 191 | (+) 42530 | -0.004323 | | 1 1 3 2 | 26 33 1 2 | 163 191 | (-) 42533 | -0.003579 | | 1 1 3 2 | 33 33 2 2 | 213 191 | (-) 42583 | 0.004763 | | 4 1 1 1 | 2 36 2 4 | 13 165 | (-) 73850 | 0.003550 | | 4 1 1 1 | 2 38 3 4 | 24 167 | (+) 74155 | -0.009578 | | 4 1 1 1 | 2 38 3 4 | 24 167 | (-) 74155 | 0.008028 | | 4 1 1 1 | 3 38 3 4 | 25 167 | (+) 74156 | 0.005380 | | 4 1 1 1 | 4 38 3 4 | 26 167 | (+) 74157 | -0.005712 | | 4 1 1 1 | 4 38 3 4 | 26 167 | (-) 74157 | 0.007049 | | 4 1 1 1 | 5 38 3 4 | 27 167 | (+) 74158 | -0.007418 | | 4 1 1 1 | 5 38 3 4 | 27 167 | (-) 74158 | 0.007365 | | 4 1 1 1 | 8 38 3 4 | 30 167 | (+) 74161 | -0.003775 | | 4 1 1 1 | 8 38 3 4 | 30 167 | (-) 74161 | 0.004438 | | 4 1 1 1 | 9 38 3 4 | 31 167 | (+) 74162 | -0.003582 | | 4 1 1 1 | 9 38 3 4 | 31 167 | (-) 74162 | 0.004151 | | 4 1 1 1 | 1 38 4 4 | 34 167 | (-) 74165 | -0.004323 | | 4 1 1 1 | 4 40 4 4 | 37 169 | (+) 74462 | -0.004547 | | 4 1 1 1 | 4 40 4 4 | 37 169 | (-) 74462 | 0.007724 | | 4 1 1 1 | 5 40 4 4 | 38 169 | (-) 74463 | -0.004830 | | 4 1 1 1 | 6 40 4 4 | 39 169 | (+) 74464 | -0.003893 | | 4 1 1 1 | 6 40 4 4 | 39 169 | (-) 74464 | 0.004122 | | 4 1 1 1 | 7 40 4 4 | 40 169 | (+) 74465 | -0.003460 | | 4 1 1 1 | 7 40 4 4 | 40 169 | (-) 74465 | 0.005486 | | 4 1 1 1 | 2 41 1 4 | 2 170 | (-) 74574 | -0.003683 | | 4 1 1 1 | 3 41 1 4 | 3 170 | (-) 74575 | 0.005028 | | 4 1 1 1 | 6 2 3 5 | 28 174 | (-) 75188 | 0.004305 | | 4 1 1 1 | 7 2 3 5 | 29 174 | (-) 75189 | 0.003434 | | 4 1 1 1 | 11 6 5 5 | 55 178 | (-) 75803 | -0.003590 | | 3 1 2 1 | 22 36 1 4 | 77 165 | (-) 73914 | -0.005310 | | 3 1 2 1 | 12 38 2 4 | 90 167 | (-) 74221 | -0.013454 | | 3 1 2 1 | 13 38 2 4 | 91 167 | (-) 74222 | 0.003836 | | 3 1 2 1 | 15 38 2 4 | 93 167 | (-) 74224 | -0.006282 | | 3 1 2 1 | 17 38 2 4 | 95 167 | (-) 74226 | -0.004209 | | 3 1 2 1 | 9 1 1 5 | 64 173 | (+) 75077 | 0.004016 | | 3 1 2 1 | 9 1 1 5 | 64 173 | (-) 75077 | -0.004313 | | 3 1 2 1 | 12 5 2 5 | 90 177 | (-) 75691 | 0.003519 | | 2 1 3 1 | 22 36 1 4 | 123 165 | (-) 73960 | -0.004763 | | 2 1 3 1 | 23 36 1 4 | 124 165 | (+) 73961 | -0.007110 | | 2 1 3 1 | 4 37 2 4 | 128 166 | (-) 74112 | 0.005721 | | 2 1 3 1 | 5 37 2 4 | 129 166 | (-) 74113 | -0.004838 | | 2 1 3 1 | 7 37 2 4 | 131 166 | (-) 74115 | 0.004673 | | 2 1 3 1 | 8 37 2 4 | 132 166 | (+) 74116 | 0.006247 | | 2 1 3 1 | 8 37 2 4 | 132 166 | (-) 74116 | 0.007193 | | 2 1 3 1 | 13 37 2 4 | 137 166 | (-) 74121 | 0.003804 | | 2 1 3 1 | 12 38 2 4 | 136 167 | (-) 74267 | -0.009196 | | 2 1 3 1 | 13 38 2 4 | 137 167 | (-) 74268 | 0.004020 | | 2 1 3 1 | 14 38 2 4 | 138 167 | (+) 74269 | 0.003876 | | 2 1 3 1 | 15 38 2 4 | 139 167 | (+) 74270 | 0.004120 | | 2 1 3 1 | 15 38 2 4 | 139 167 | (-) 74270 | -0.005781 | | 2 1 3 1 | 17 38 2 4 | 141 167 | (-) 74272 | 0.005893 | | 2 1 3 1 | 3 40 1 4 | 104 169 | (-) 74529 | 0.003950 | | 4 2 1 2 | 1 23 3 2 | 23 261 | (-) 87972 | 0.003550 | | 3 2 2 2 | 9 23 2 2 | 87 261 | (-) 88036 | -0.004767 | | 2 2 3 2 | 9 23 2 2 | 133 261 | (-) 88082 | -0.005315 | | 4 3 1 3 | 1 2 4 1 | 34 263 | (+) 88277 | -0.009577 | | 4 3 1 3 | 1 2 4 1 | 34 263 | (-) 88277 | 0.008027 | | 4 3 1 3 | 2 2 4 1 | 35 263 | (+) 88278 | 0.005380 | | 4 3 1 3 | 3 2 4 1 | 36 263 | (+) 88279 | -0.005713 | | 4 3 1 3 | 3 2 4 1 | 36 263 | (-) 88279 | 0.007048 | | 4 3 1 3 | 4 2 4 1 | 37 263 | (+) 88280 | -0.007417 | | 4 3 1 3 | 4 2 4 1 | 37 263 | (-) 88280 | 0.007365 | | 4 3 1 3 | 7 2 4 1 | 40 263 | (+) 88283 | -0.003776 | | 4 3 1 3 | 7 2 4 1 | 40 263 | (-) 88283 | 0.004438 | | 4 3 1 3 | 8 2 4 1 | 41 263 | (+) 88284 | -0.003582 | | 4 3 1 3 | 8 2 4 1 | 41 263 | (-) 88284 | 0.004151 | | 4 3 1 3 | 11 2 4 1 | 44 263 | (-) 88287 | 0.004323 | | 4 3 1 3 | 2 3 1 1 | 2 264 | (-) 88392 | -0.006282 | | 4 3 1 3 | 4 3 1 1 | 4 264 | (-) 88394 | -0.004209 | | 4 3 1 3 | 3 4 5 1 | 47 265 | (+) 88584 | -0.004548 | | 4 3 1 3 | 3 4 5 1 | 47 265 | (-) 88584 | 0.007725 | | 4 3 1 3 | 4 4 5 1 | 48 265 | (-) 88585 | -0.004831 | | 4 3 1 3 | 5 4 5 1 | 49 265 | (+) 88586 | -0.003893 | | 4 3 1 3 | 5 4 5 1 | 49 265 | (-) 88586 | 0.004123 | | 4 3 1 3 | 6 4 5 1 | 50 265 | (+) 88587 | -0.003461 | | 4 3 1 3 | 6 4 5 1 | 50 265 | (-) 88587 | 0.005486 | | 4 3 1 3 | 2 5 2 1 | 13 266 | (-) 88697 | 0.003951 | | 4 3 1 3 | 8 13 2 1 | 19 274 | (-) 89879 | -0.003589 | | 3 3 2 3 | 22 2 2 1 | 100 263 | (+) 88343 | 0.007110 | | 3 3 2 3 | 22 2 2 1 | 100 263 | (-) 88343 | -0.009195 | | 3 3 2 3 | 23 2 2 1 | 101 263 | (-) 88344 | 0.004019 | | 3 3 2 3 | 19 8 1 1 | 74 269 | (+) 89199 | 0.004017 | | 3 3 2 3 | 19 8 1 1 | 74 269 | (-) 89199 | -0.004313 | | 3 3 2 3 | 22 12 2 1 | 100 273 | (-) 89813 | 0.003519 | | 2 3 3 3 | 14 1 2 1 | 138 262 | (-) 88234 | 0.005722 | | 2 3 3 3 | 15 1 2 1 | 139 262 | (-) 88235 | -0.004838 | | 2 3 3 3 | 17 1 2 1 | 141 262 | (-) 88237 | 0.004673 | | 2 3 3 3 | 18 1 2 1 | 142 262 | (+) 88238 | -0.006247 | | 2 3 3 3 | 18 1 2 1 | 142 262 | (-) 88238 | -0.007193 | | 2 3 3 3 | 23 1 2 1 | 147 262 | (-) 88243 | -0.003804 | | 2 3 3 3 | 2 2 1 1 | 103 263 | (-) 88346 | -0.005781 | | 2 3 3 3 | 4 2 1 1 | 105 263 | (-) 88348 | 0.005893 | | 2 3 3 3 | 22 2 2 1 | 146 263 | (-) 88389 | -0.013453 | | 2 3 3 3 | 23 2 2 1 | 147 263 | (-) 88390 | 0.003835 | | 2 3 3 3 | 12 4 1 1 | 113 265 | (-) 88650 | -0.003683 | | 2 3 3 3 | 13 4 1 1 | 114 265 | (+) 88651 | -0.003877 | | 2 3 3 3 | 13 4 1 1 | 114 265 | (-) 88651 | 0.005030 | | 2 3 3 3 | 3 6 2 1 | 127 267 | (+) 88958 | -0.004120 | | 2 3 3 3 | 15 8 2 1 | 139 269 | (-) 89264 | 0.004305 | | 2 3 3 3 | 16 8 2 1 | 140 269 | (-) 89265 | 0.003435 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9516 Printed all single excitations greater than 0.199264 Printed all double excitations greater than 0.003427 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 307 Number of t2 amplitudes : 108108 Total number of amplitudes in ccsd : 108415 Iter. 1: Coupled cluster RSTAR energy : -460.4666675984165636 Iter. 1: Coupled cluster CCSD energy : -460.4758223134920172 Iter. 2: Coupled cluster CCSD energy : -460.4806467901142355 Iter. 3: Coupled cluster CCSD energy : -460.4806261701746735 Iter. 4: Coupled cluster CCSD energy : -460.4806030625078961 Iter. 5: Coupled cluster CCSD energy : -460.4806152169731490 Iter. 6: Coupled cluster CCSD energy : -460.4806154148624842 Iter. 7: Coupled cluster CCSD energy : -460.4806150450870632 Iter. 8: Coupled cluster CCSD energy : -460.4806151828715315 Iter. 9: Coupled cluster CCSD energy : -460.4806151617624437 Iter. 10: Coupled cluster CCSD energy : -460.4806151479763230 Iter. 11: Coupled cluster CCSD energy : -460.4806151465758717 CCSD energy converged to within 0.10D-07 is -460.480615146576 Final 2-norm of the CC vector function: 1.11342389D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -460.1095117127 Total RSTAR energy: -460.4666675984 Total CCSD energy: -460.4806151466 +--------------------------------------------+ ! 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: 108415 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 0.4460437432 12.1374676708 2 0.5078639406 13.8196808142 3 0.5507142235 14.9856963264 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -460.034571403371046 @@ 1 2 -459.972751205971576 @@ 1 3 -459.929900923046262 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.1375 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.6155 % Double Excitation Contribution : 4.3845 % ||T1||/||T2|| : 4.6699 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 173 | | 0.902515 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 5 5 | 173 173 | 15051 | -0.049170 | | 1 1 1 1 | 3 1 5 5 | 175 173 | 15398 | -0.053454 | | 1 1 1 1 | 4 1 5 5 | 176 173 | 15573 | -0.045003 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9066 Printed all single excitations greater than 0.195566 Printed all double excitations greater than 0.041878 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.8197 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.4714 % Double Excitation Contribution : 3.5286 % ||T1||/||T2|| : 5.2287 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 2 | 239 | | 0.681918 | | 3 3 | 1 2 | 285 | | -0.681918 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 1 1 2 2 | 239 239 | 28680 | 0.052280 | | 3 3 3 3 | 1 1 2 2 | 285 285 | 40755 | -0.052280 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9672 Printed all single excitations greater than 0.196440 Printed all double excitations greater than 0.037569 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.9857 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.1727 % Double Excitation Contribution : 3.8273 % ||T1||/||T2|| : 5.0128 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 2 2 | 240 | | 0.677827 | | 3 3 | 2 2 | 286 | | -0.677827 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 2 1 2 4 | 240 130 | 28810 | -0.015875 | | 2 1 2 1 | 2 2 2 4 | 240 131 | 28811 | 0.012903 | | 2 1 2 1 | 2 4 2 4 | 240 133 | 28813 | -0.012719 | | 2 1 2 1 | 2 1 2 5 | 240 173 | 28853 | -0.020016 | | 2 1 2 1 | 3 1 2 5 | 241 173 | 29093 | -0.018138 | | 2 1 2 1 | 3 2 2 5 | 241 174 | 29094 | 0.011710 | | 2 1 2 1 | 5 2 2 5 | 243 174 | 29577 | 0.008722 | | 2 1 2 1 | 2 3 2 5 | 240 175 | 28855 | -0.015131 | | 2 1 2 1 | 3 3 2 5 | 241 175 | 29095 | -0.008892 | | 2 1 2 1 | 2 4 2 5 | 240 176 | 28856 | -0.018168 | | 2 1 2 1 | 3 4 2 5 | 241 176 | 29096 | -0.013429 | | 2 1 2 1 | 2 7 2 5 | 240 179 | 28859 | -0.009570 | | 2 1 2 1 | 2 8 2 5 | 240 180 | 28860 | -0.011063 | | 3 1 3 1 | 2 1 2 4 | 286 130 | 40885 | 0.015875 | | 3 1 3 1 | 2 2 2 4 | 286 131 | 40886 | -0.012903 | | 3 1 3 1 | 2 4 2 4 | 286 133 | 40888 | 0.012719 | | 3 1 3 1 | 2 1 2 5 | 286 173 | 40928 | 0.020016 | | 3 1 3 1 | 3 1 2 5 | 287 173 | 41214 | 0.018138 | | 3 1 3 1 | 3 2 2 5 | 287 174 | 41215 | -0.011710 | | 3 1 3 1 | 5 2 2 5 | 289 174 | 41790 | -0.008722 | | 3 1 3 1 | 2 3 2 5 | 286 175 | 40930 | 0.015131 | | 3 1 3 1 | 3 3 2 5 | 287 175 | 41216 | 0.008892 | | 3 1 3 1 | 2 4 2 5 | 286 176 | 40931 | 0.018168 | | 3 1 3 1 | 3 4 2 5 | 287 176 | 41217 | 0.013429 | | 3 1 3 1 | 2 7 2 5 | 286 179 | 40934 | 0.009570 | | 3 1 3 1 | 2 8 2 5 | 286 180 | 40935 | 0.011063 | | 2 2 2 2 | 1 1 2 2 | 239 239 | 28680 | 0.011075 | | 2 2 2 2 | 2 1 2 2 | 240 239 | 28919 | 0.033768 | | 2 2 2 2 | 5 1 2 2 | 243 239 | 29642 | -0.012680 | | 2 2 2 2 | 2 2 2 2 | 240 240 | 28920 | -0.010910 | | 2 2 2 2 | 3 2 2 2 | 241 240 | 29160 | -0.019987 | | 2 2 2 2 | 4 2 2 2 | 242 240 | 29401 | 0.020396 | | 2 2 2 2 | 5 2 2 2 | 243 240 | 29643 | -0.014391 | | 2 2 2 2 | 7 2 2 2 | 245 240 | 30130 | 0.020137 | | 2 2 2 2 | 9 2 2 2 | 247 240 | 30621 | -0.008628 | | 2 2 2 2 | 5 4 2 2 | 243 242 | 29645 | -0.009400 | | 3 2 3 2 | 2 1 2 2 | 286 239 | 40994 | -0.020422 | | 3 2 3 2 | 1 2 2 2 | 285 240 | 40710 | 0.020422 | | 3 2 3 2 | 4 2 2 2 | 288 240 | 41568 | 0.009788 | | 3 2 3 2 | 2 4 2 2 | 286 242 | 40997 | -0.009788 | | 3 3 3 3 | 1 1 2 2 | 285 285 | 40755 | -0.011075 | | 3 3 3 3 | 2 1 2 2 | 286 285 | 41040 | -0.033768 | | 3 3 3 3 | 5 1 2 2 | 289 285 | 41901 | 0.012680 | | 3 3 3 3 | 2 2 2 2 | 286 286 | 41041 | 0.010910 | | 3 3 3 3 | 3 2 2 2 | 287 286 | 41327 | 0.019987 | | 3 3 3 3 | 4 2 2 2 | 288 286 | 41614 | -0.020396 | | 3 3 3 3 | 5 2 2 2 | 289 286 | 41902 | 0.014391 | | 3 3 3 3 | 7 2 2 2 | 291 286 | 42481 | -0.020137 | | 3 3 3 3 | 9 2 2 2 | 293 286 | 43064 | 0.008628 | | 3 3 3 3 | 5 4 2 2 | 289 288 | 41904 | 0.009400 | | 2 2 1 1 | 2 1 4 4 | 71 70 | 49833 | 0.008840 | | 2 2 1 1 | 2 2 5 4 | 94 71 | 51720 | 0.031095 | | 2 2 1 1 | 3 2 5 4 | 95 71 | 51814 | -0.009937 | | 2 2 1 1 | 5 2 5 4 | 97 71 | 52005 | 0.012639 | | 2 2 1 1 | 2 5 5 4 | 94 74 | 51723 | 0.008773 | | 2 2 1 1 | 3 2 5 5 | 95 94 | 51837 | 0.009191 | | 1 2 2 1 | 1 2 2 4 | 159 71 | 59910 | -0.012770 | | 1 2 2 1 | 2 2 2 4 | 160 71 | 60069 | 0.015145 | | 1 2 2 1 | 4 2 2 4 | 162 71 | 60390 | -0.008678 | | 1 2 2 1 | 5 2 2 4 | 163 71 | 60552 | -0.018775 | | 1 2 2 1 | 6 2 2 4 | 164 71 | 60715 | 0.013274 | | 1 2 2 1 | 10 2 2 4 | 168 71 | 61377 | -0.012725 | | 1 2 2 1 | 5 2 2 5 | 163 94 | 60575 | 0.008633 | | 1 2 2 1 | 1 3 2 5 | 159 95 | 59934 | -0.008611 | | 4 2 3 1 | 1 2 2 4 | 213 71 | 69927 | 0.032242 | | 4 2 3 1 | 2 2 2 4 | 214 71 | 70140 | -0.015910 | | 4 2 3 1 | 1 2 2 5 | 213 94 | 69950 | -0.009473 | | 4 2 3 1 | 3 2 2 5 | 215 94 | 70377 | -0.018690 | | 1 1 2 2 | 1 1 2 2 | 159 159 | 59998 | -0.008015 | | 1 1 2 2 | 4 1 2 2 | 162 159 | 60478 | -0.012186 | | 1 1 2 2 | 5 1 2 2 | 163 159 | 60640 | -0.015696 | | 1 1 2 2 | 5 2 2 2 | 163 160 | 60641 | 0.010464 | | 1 1 2 2 | 5 4 2 2 | 163 162 | 60643 | -0.009776 | | 1 1 2 2 | 9 5 2 2 | 167 163 | 61302 | 0.012259 | | 1 1 2 2 | 11 5 2 2 | 169 163 | 61637 | 0.020690 | | 4 4 3 3 | 3 1 2 2 | 215 213 | 70496 | -0.020757 | | 3 3 1 1 | 2 1 4 4 | 71 70 | 74809 | -0.008840 | | 3 3 1 1 | 2 2 5 4 | 94 71 | 76696 | -0.031095 | | 3 3 1 1 | 3 2 5 4 | 95 71 | 76790 | 0.009937 | | 3 3 1 1 | 5 2 5 4 | 97 71 | 76981 | -0.012639 | | 3 3 1 1 | 2 5 5 4 | 94 74 | 76699 | -0.008773 | | 3 3 1 1 | 3 2 5 5 | 95 94 | 76813 | -0.009191 | | 4 3 2 1 | 1 2 2 4 | 127 71 | 80326 | -0.032242 | | 4 3 2 1 | 2 2 2 4 | 128 71 | 80453 | 0.015910 | | 4 3 2 1 | 1 2 2 5 | 127 94 | 80349 | 0.009473 | | 4 3 2 1 | 3 2 2 5 | 129 94 | 80604 | 0.018690 | | 1 3 3 1 | 1 2 2 4 | 181 71 | 88615 | 0.012770 | | 1 3 3 1 | 2 2 2 4 | 182 71 | 88796 | -0.015145 | | 1 3 3 1 | 4 2 2 4 | 184 71 | 89161 | 0.008678 | | 1 3 3 1 | 5 2 2 4 | 185 71 | 89345 | -0.018775 | | 1 3 3 1 | 6 2 2 4 | 186 71 | 89530 | -0.013274 | | 1 3 3 1 | 10 2 2 4 | 190 71 | 90280 | -0.012725 | | 1 3 3 1 | 5 2 2 5 | 185 94 | 89368 | 0.008633 | | 1 3 3 1 | 1 3 2 5 | 181 95 | 88639 | 0.008611 | | 4 4 2 2 | 3 1 2 2 | 129 127 | 80637 | 0.020757 | | 1 1 3 3 | 1 1 2 2 | 181 181 | 88725 | 0.008015 | | 1 1 3 3 | 4 1 2 2 | 184 181 | 89271 | 0.012186 | | 1 1 3 3 | 5 1 2 2 | 185 181 | 89455 | -0.015696 | | 1 1 3 3 | 5 2 2 2 | 185 182 | 89456 | 0.010464 | | 1 1 3 3 | 5 4 2 2 | 185 184 | 89458 | -0.009776 | | 1 1 3 3 | 9 5 2 2 | 189 185 | 90205 | 0.012259 | | 1 1 3 3 | 11 5 2 2 | 191 185 | 90584 | -0.020690 | | 3 4 2 1 | 2 1 2 4 | 80 34 | 100424 | -0.020817 | | 3 4 2 1 | 2 2 2 4 | 80 35 | 100425 | 0.011848 | | 3 4 2 1 | 2 3 2 5 | 80 47 | 100437 | 0.012485 | | 2 4 3 1 | 2 1 2 4 | 126 34 | 105139 | 0.020817 | | 2 4 3 1 | 2 2 2 4 | 126 35 | 105140 | -0.011848 | | 2 4 3 1 | 2 3 2 5 | 126 47 | 105152 | -0.012485 | | 3 3 2 2 | 6 2 2 2 | 84 80 | 100796 | 0.016337 | | 2 3 3 2 | 2 1 2 2 | 126 79 | 105184 | 0.008554 | | 2 3 3 2 | 1 2 2 2 | 125 80 | 105060 | -0.008554 | | 2 3 3 2 | 6 2 2 2 | 130 80 | 105695 | 0.011930 | | 2 3 3 2 | 2 6 2 2 | 126 84 | 105189 | -0.011930 | | 2 2 3 3 | 6 2 2 2 | 130 126 | 105741 | -0.016337 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9727 Printed all single excitations greater than 0.196135 Printed all double excitations greater than 0.007825 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 216523 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 0.3554403289 9.6720233542 2 0.4754369002 12.9372961596 3 0.4951041177 13.4724683694 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -460.125174817645529 @@ 1 2 -460.005178246352898 @@ 1 3 -459.985511028921792 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.6720 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1262 % Double Excitation Contribution (+/-): 0.1868 % / 0.6870 % ||T1||/||T2|| : 10.6512 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 173 | | 0.843643 | | 1 1 | 2 5 | 174 | | -0.353484 | | 1 1 | 3 5 | 175 | | 0.212385 | | 1 1 | 4 5 | 176 | | 0.302385 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 4 4 | 131 130 | (-) 8645 | -0.004171 | | 1 1 1 1 | 1 1 5 4 | 173 130 | (-) 15008 | 0.014093 | | 1 1 1 1 | 2 1 5 4 | 174 130 | (+) 15181 | -0.005793 | | 1 1 1 1 | 2 1 5 4 | 174 130 | (-) 15181 | -0.018223 | | 1 1 1 1 | 3 1 5 4 | 175 130 | (-) 15355 | 0.012655 | | 1 1 1 1 | 4 1 5 4 | 176 130 | (+) 15530 | 0.008191 | | 1 1 1 1 | 4 1 5 4 | 176 130 | (-) 15530 | 0.007825 | | 1 1 1 1 | 6 1 5 4 | 178 130 | (-) 15883 | -0.009782 | | 1 1 1 1 | 7 1 5 4 | 179 130 | (-) 16061 | 0.003914 | | 1 1 1 1 | 8 1 5 4 | 180 130 | (+) 16240 | 0.006445 | | 1 1 1 1 | 9 1 5 4 | 181 130 | (-) 16420 | -0.005058 | | 1 1 1 1 | 12 1 5 4 | 184 130 | (-) 16966 | 0.005006 | | 1 1 1 1 | 2 2 5 4 | 174 131 | (-) 15182 | 0.007904 | | 1 1 1 1 | 3 2 5 4 | 175 131 | (-) 15356 | -0.005448 | | 1 1 1 1 | 4 2 5 4 | 176 131 | (-) 15531 | -0.004141 | | 1 1 1 1 | 1 3 5 4 | 173 132 | (-) 15010 | -0.004177 | | 1 1 1 1 | 3 3 5 4 | 175 132 | (-) 15357 | 0.003946 | | 1 1 1 1 | 6 3 5 4 | 178 132 | (-) 15885 | -0.004040 | | 1 1 1 1 | 1 4 5 4 | 173 133 | (-) 15011 | 0.005534 | | 1 1 1 1 | 2 4 5 4 | 174 133 | (-) 15184 | -0.007280 | | 1 1 1 1 | 3 4 5 4 | 175 133 | (-) 15358 | 0.005689 | | 1 1 1 1 | 1 6 5 4 | 173 135 | (-) 15013 | 0.005045 | | 1 1 1 1 | 1 7 5 4 | 173 136 | (-) 15014 | -0.004457 | | 1 1 1 1 | 2 1 5 5 | 174 173 | (-) 15224 | -0.004708 | | 1 1 1 1 | 3 1 5 5 | 175 173 | (-) 15398 | -0.007408 | | 1 1 1 1 | 4 1 5 5 | 176 173 | (-) 15573 | -0.005689 | | 1 1 1 1 | 6 1 5 5 | 178 173 | (-) 15926 | 0.007300 | | 1 1 1 1 | 9 1 5 5 | 181 173 | (-) 16463 | -0.010472 | | 1 1 1 1 | 12 1 5 5 | 184 173 | (-) 17009 | -0.005549 | | 1 1 1 1 | 6 2 5 5 | 178 174 | (-) 15927 | -0.007094 | | 1 1 1 1 | 8 2 5 5 | 180 174 | (-) 16284 | -0.003898 | | 1 1 1 1 | 9 2 5 5 | 181 174 | (-) 16464 | 0.004536 | | 1 1 1 1 | 6 3 5 5 | 178 175 | (-) 15928 | 0.005201 | | 1 1 1 1 | 6 4 5 5 | 178 176 | (-) 15929 | 0.009406 | | 1 1 1 1 | 12 4 5 5 | 184 176 | (-) 17012 | -0.004123 | | 1 1 1 1 | 8 6 5 5 | 180 178 | (-) 16288 | -0.006183 | | 2 1 2 1 | 2 1 2 4 | 240 130 | (+) 28810 | 0.008178 | | 2 1 2 1 | 2 1 2 4 | 240 130 | (-) 28810 | 0.016629 | | 2 1 2 1 | 3 1 2 4 | 241 130 | (+) 29050 | -0.003858 | | 2 1 2 1 | 3 1 2 4 | 241 130 | (-) 29050 | -0.007285 | | 2 1 2 1 | 5 1 2 4 | 243 130 | (+) 29533 | 0.004114 | | 2 1 2 1 | 5 1 2 4 | 243 130 | (-) 29533 | 0.008401 | | 2 1 2 1 | 2 2 2 4 | 240 131 | (-) 28811 | -0.007438 | | 2 1 2 1 | 2 3 2 4 | 240 132 | (-) 28812 | 0.003899 | | 2 1 2 1 | 2 4 2 4 | 240 133 | (-) 28813 | 0.005858 | | 2 1 2 1 | 1 1 2 5 | 239 173 | (+) 28614 | 0.012621 | | 2 1 2 1 | 1 1 2 5 | 239 173 | (-) 28614 | 0.013688 | | 2 1 2 1 | 2 1 2 5 | 240 173 | (-) 28853 | -0.006906 | | 2 1 2 1 | 3 1 2 5 | 241 173 | (+) 29093 | -0.003969 | | 2 1 2 1 | 4 1 2 5 | 242 173 | (+) 29334 | 0.005700 | | 2 1 2 1 | 4 1 2 5 | 242 173 | (-) 29334 | 0.006231 | | 2 1 2 1 | 7 1 2 5 | 245 173 | (-) 30063 | -0.004056 | | 2 1 2 1 | 3 2 2 5 | 241 174 | (+) 29094 | 0.004908 | | 2 1 2 1 | 2 4 2 5 | 240 176 | (-) 28856 | -0.005169 | | 2 1 2 1 | 3 5 2 5 | 241 177 | (+) 29097 | -0.005582 | | 2 1 2 1 | 2 6 2 5 | 240 178 | (+) 28858 | -0.008226 | | 2 1 2 1 | 2 6 2 5 | 240 178 | (-) 28858 | -0.006801 | | 2 1 2 1 | 2 12 2 5 | 240 184 | (+) 28864 | 0.003881 | | 3 1 3 1 | 2 1 2 4 | 286 130 | (+) 40885 | 0.008178 | | 3 1 3 1 | 2 1 2 4 | 286 130 | (-) 40885 | 0.016629 | | 3 1 3 1 | 3 1 2 4 | 287 130 | (+) 41171 | -0.003858 | | 3 1 3 1 | 3 1 2 4 | 287 130 | (-) 41171 | -0.007285 | | 3 1 3 1 | 5 1 2 4 | 289 130 | (+) 41746 | 0.004114 | | 3 1 3 1 | 5 1 2 4 | 289 130 | (-) 41746 | 0.008401 | | 3 1 3 1 | 2 2 2 4 | 286 131 | (-) 40886 | -0.007438 | | 3 1 3 1 | 2 3 2 4 | 286 132 | (-) 40887 | 0.003899 | | 3 1 3 1 | 2 4 2 4 | 286 133 | (-) 40888 | 0.005858 | | 3 1 3 1 | 1 1 2 5 | 285 173 | (+) 40643 | 0.012621 | | 3 1 3 1 | 1 1 2 5 | 285 173 | (-) 40643 | 0.013688 | | 3 1 3 1 | 2 1 2 5 | 286 173 | (-) 40928 | -0.006906 | | 3 1 3 1 | 3 1 2 5 | 287 173 | (+) 41214 | -0.003969 | | 3 1 3 1 | 4 1 2 5 | 288 173 | (+) 41501 | 0.005700 | | 3 1 3 1 | 4 1 2 5 | 288 173 | (-) 41501 | 0.006231 | | 3 1 3 1 | 7 1 2 5 | 291 173 | (-) 42368 | -0.004056 | | 3 1 3 1 | 3 2 2 5 | 287 174 | (+) 41215 | 0.004908 | | 3 1 3 1 | 2 4 2 5 | 286 176 | (-) 40931 | -0.005169 | | 3 1 3 1 | 3 5 2 5 | 287 177 | (+) 41218 | 0.005582 | | 3 1 3 1 | 2 6 2 5 | 286 178 | (+) 40933 | -0.008226 | | 3 1 3 1 | 2 6 2 5 | 286 178 | (-) 40933 | -0.006801 | | 3 1 3 1 | 2 12 2 5 | 286 184 | (+) 40939 | 0.003881 | | 2 2 1 1 | 3 2 5 5 | 95 94 | (-) 51837 | 0.004630 | | 1 2 2 1 | 1 2 2 4 | 159 71 | (-) 59910 | -0.008157 | | 1 2 2 1 | 1 5 2 4 | 159 74 | (-) 59913 | -0.005344 | | 1 2 2 1 | 1 1 2 5 | 159 93 | (-) 59932 | -0.005138 | | 1 2 2 1 | 2 1 2 5 | 160 93 | (-) 60091 | 0.004267 | | 1 2 2 1 | 5 1 2 5 | 163 93 | (-) 60574 | -0.004268 | | 1 2 2 1 | 1 3 2 5 | 159 95 | (-) 59934 | -0.005829 | | 1 2 2 1 | 5 3 2 5 | 163 95 | (-) 60576 | 0.006840 | | 1 2 2 1 | 1 7 2 5 | 159 99 | (-) 59938 | 0.004629 | | 4 2 3 1 | 1 1 2 5 | 213 93 | (-) 69949 | 0.004268 | | 4 2 3 1 | 1 3 2 5 | 213 95 | (+) 69951 | -0.005582 | | 4 2 3 1 | 1 3 2 5 | 213 95 | (-) 69951 | -0.006840 | | 1 1 2 2 | 5 1 2 2 | 163 159 | (-) 60640 | 0.007248 | | 1 1 2 2 | 6 1 2 2 | 164 159 | (-) 60803 | -0.004266 | | 1 1 2 2 | 11 1 2 2 | 169 159 | (-) 61633 | 0.004892 | | 4 1 3 2 | 1 1 2 2 | 213 159 | (-) 70015 | -0.007248 | | 4 1 3 2 | 3 1 2 2 | 215 159 | (-) 70442 | -0.004892 | | 3 3 1 1 | 3 2 5 5 | 95 94 | (-) 76813 | 0.004630 | | 4 3 2 1 | 1 1 2 5 | 127 93 | (-) 80348 | 0.004268 | | 4 3 2 1 | 1 3 2 5 | 127 95 | (+) 80350 | -0.005582 | | 4 3 2 1 | 1 3 2 5 | 127 95 | (-) 80350 | -0.006840 | | 1 3 3 1 | 1 2 2 4 | 181 71 | (-) 88615 | -0.008157 | | 1 3 3 1 | 1 5 2 4 | 181 74 | (-) 88618 | -0.005344 | | 1 3 3 1 | 1 1 2 5 | 181 93 | (-) 88637 | -0.005138 | | 1 3 3 1 | 2 1 2 5 | 182 93 | (-) 88818 | 0.004267 | | 1 3 3 1 | 5 1 2 5 | 185 93 | (-) 89367 | 0.004268 | | 1 3 3 1 | 1 3 2 5 | 181 95 | (-) 88639 | -0.005829 | | 1 3 3 1 | 5 3 2 5 | 185 95 | (-) 89369 | -0.006840 | | 1 3 3 1 | 1 7 2 5 | 181 99 | (-) 88643 | 0.004629 | | 1 4 3 2 | 1 1 2 2 | 181 127 | (-) 88671 | 0.007248 | | 1 4 3 2 | 1 3 2 2 | 181 129 | (-) 88673 | 0.004892 | | 1 1 3 3 | 5 1 2 2 | 185 181 | (-) 89455 | -0.007248 | | 1 1 3 3 | 6 1 2 2 | 186 181 | (-) 89640 | -0.004266 | | 1 1 3 3 | 11 1 2 2 | 191 181 | (-) 90580 | -0.004892 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9894 Printed all single excitations greater than 0.199124 Printed all double excitations greater than 0.003739 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.9373 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1446 % Double Excitation Contribution (+/-): 0.2933 % / 0.5622 % ||T1||/||T2|| : 10.7657 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 2 | 239 | | 0.656968 | | 2 2 | 2 2 | 240 | | -0.211328 | | 3 3 | 1 2 | 285 | | 0.656968 | | 3 3 | 2 2 | 286 | | -0.211328 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 2 2 | 285 239 | (+) 40709 | 0.029943 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9764 Printed all single excitations greater than 0.199143 Printed all double excitations greater than 0.018498 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.4725 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9614 % Double Excitation Contribution (+/-): 0.2051 % / 0.8335 % ||T1||/||T2|| : 9.7613 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 2 | 239 | | -0.673221 | | 3 3 | 1 2 | 285 | | 0.673221 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 2 2 | 285 239 | (-) 40709 | -0.037458 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9528 Printed all single excitations greater than 0.198959 Printed all double excitations greater than 0.020382 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 101465 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 0.2824505693 7.6858709602 2 0.4261831194 11.5970326067 3 0.4733125285 12.8794890649 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -460.198164577325258 @@ 2 2 -460.054432027143434 @@ 2 3 -460.007302618058077 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.6859 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.0427 % Double Excitation Contribution : 4.9573 % ||T1||/||T2|| : 4.3786 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 2 | 159 | | 0.903870 | | 1 2 | 2 2 | 160 | | -0.247598 | | 1 2 | 4 2 | 162 | | 0.228699 | +-----------------------------------------------------------------------------+ | 2 2 1 2 | 22 4 1 1 | 22 219 | 48636 | -0.046831 | | 2 2 1 2 | 19 4 3 1 | 65 219 | 48679 | -0.070907 | | 2 2 1 2 | 22 4 3 1 | 68 219 | 48682 | -0.049340 | | 1 2 2 2 | 16 4 1 1 | 131 219 | 48745 | 0.053523 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9711 Printed all single excitations greater than 0.194980 Printed all double excitations greater than 0.044530 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.5970 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.5931 % Double Excitation Contribution : 4.4069 % ||T1||/||T2|| : 4.6574 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 2 | 159 | | 0.278470 | | 1 2 | 2 2 | 160 | | 0.691950 | | 1 2 | 3 2 | 161 | | -0.610112 | +-----------------------------------------------------------------------------+ | 2 2 1 2 | 7 7 4 1 | 76 222 | 49359 | -0.052858 | | 4 2 3 2 | 3 5 2 1 | 215 220 | 49052 | 0.051468 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9664 Printed all single excitations greater than 0.195543 Printed all double excitations greater than 0.041985 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.8795 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.9125 % Double Excitation Contribution : 4.0875 % ||T1||/||T2|| : 4.8441 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 2 2 | 160 | | 0.622471 | | 1 2 | 3 2 | 161 | | 0.743276 | +-----------------------------------------------------------------------------+ | 2 2 1 2 | 7 7 4 1 | 76 222 | 49359 | 0.064487 | | 1 2 2 2 | 7 7 1 1 | 122 222 | 49405 | 0.042914 | | 4 2 3 2 | 3 5 2 1 | 215 220 | 49052 | 0.044017 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9736 Printed all single excitations greater than 0.195870 Printed all double excitations greater than 0.040435 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 202707 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 0.2614806729 7.1152510546 2 0.4053767741 11.0308631498 3 0.4649631381 12.6522905949 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -460.219134473646363 @@ 2 2 -460.075238372477713 @@ 2 3 -460.015652008454538 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.1153 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7800 % Double Excitation Contribution (+/-): 0.1953 % / 1.0247 % ||T1||/||T2|| : 8.9980 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 2 | 159 | | 0.892402 | | 1 2 | 2 2 | 160 | | -0.305892 | | 1 2 | 4 2 | 162 | | 0.262213 | +-----------------------------------------------------------------------------+ | 2 2 1 2 | 19 4 3 1 | 65 219 | (-) 48679 | 0.029973 | | 2 2 1 2 | 22 4 3 1 | 68 219 | (-) 48682 | 0.022955 | | 1 2 2 2 | 16 4 1 1 | 131 219 | (-) 48745 | -0.027103 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9802 Printed all single excitations greater than 0.198776 Printed all double excitations greater than 0.022091 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.0309 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8749 % Double Excitation Contribution (+/-): 0.2379 % / 0.8872 % ||T1||/||T2|| : 9.3745 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 2 | 159 | | 0.323959 | | 1 2 | 2 2 | 160 | | 0.652208 | | 1 2 | 3 2 | 161 | | -0.649663 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 10 12 2 3 | 33 98 | (-) 21664 | 0.004673 | | 2 1 1 1 | 11 12 2 3 | 34 98 | (-) 21665 | -0.004868 | | 2 1 1 1 | 23 1 1 4 | 23 130 | (-) 28790 | 0.007370 | | 1 1 2 1 | 14 10 1 3 | 129 96 | (-) 21314 | 0.004281 | | 1 1 2 1 | 5 42 2 3 | 163 128 | (+) 28484 | -0.006314 | | 1 1 2 1 | 22 43 1 3 | 137 129 | (-) 28681 | 0.004508 | | 1 1 2 1 | 23 43 1 3 | 138 129 | (+) 28682 | 0.004569 | | 1 1 2 1 | 23 43 1 3 | 138 129 | (-) 28682 | 0.010246 | | 1 1 2 1 | 24 43 1 3 | 139 129 | (+) 28683 | -0.004379 | | 1 1 2 1 | 24 43 1 3 | 139 129 | (-) 28683 | -0.009565 | | 1 1 2 1 | 9 4 2 4 | 167 133 | (-) 29603 | 0.005888 | | 1 1 2 1 | 10 4 2 4 | 168 133 | (-) 29604 | -0.005703 | | 4 1 3 1 | 10 1 2 4 | 222 130 | (-) 28989 | -0.004569 | | 2 2 1 2 | 23 4 1 1 | 23 219 | (-) 48637 | -0.005139 | | 2 2 1 2 | 19 4 3 1 | 65 219 | (-) 48679 | 0.009125 | | 2 2 1 2 | 21 4 3 1 | 67 219 | (-) 48681 | 0.012305 | | 2 2 1 2 | 22 4 3 1 | 68 219 | (-) 48682 | 0.006992 | | 2 2 1 2 | 2 4 4 1 | 71 219 | (-) 48685 | 0.004474 | | 2 2 1 2 | 14 5 5 1 | 106 220 | (-) 48943 | 0.013701 | | 2 2 1 2 | 16 5 5 1 | 108 220 | (-) 48945 | -0.007350 | | 2 2 1 2 | 17 5 5 1 | 109 220 | (-) 48946 | 0.008960 | | 2 2 1 2 | 18 5 5 1 | 110 220 | (-) 48947 | 0.005632 | | 2 2 1 2 | 21 5 5 1 | 113 220 | (-) 48950 | 0.004455 | | 2 2 1 2 | 15 6 2 1 | 38 221 | (+) 49098 | 0.007184 | | 2 2 1 2 | 15 6 2 1 | 38 221 | (-) 49098 | -0.014794 | | 2 2 1 2 | 16 6 2 1 | 39 221 | (+) 49099 | -0.005465 | | 2 2 1 2 | 16 6 2 1 | 39 221 | (-) 49099 | 0.006771 | | 2 2 1 2 | 18 6 2 1 | 41 221 | (+) 49101 | 0.004767 | | 2 2 1 2 | 18 6 2 1 | 41 221 | (-) 49101 | -0.008063 | | 2 2 1 2 | 20 6 2 1 | 43 221 | (-) 49103 | 0.004830 | | 2 2 1 2 | 10 7 1 1 | 10 222 | (+) 49293 | 0.014410 | | 2 2 1 2 | 10 7 1 1 | 10 222 | (-) 49293 | -0.007883 | | 2 2 1 2 | 11 7 1 1 | 11 222 | (+) 49294 | 0.011278 | | 2 2 1 2 | 11 7 1 1 | 11 222 | (-) 49294 | -0.004948 | | 2 2 1 2 | 12 7 1 1 | 12 222 | (-) 49295 | -0.004667 | | 2 2 1 2 | 13 7 1 1 | 13 222 | (-) 49296 | -0.007045 | | 2 2 1 2 | 15 7 1 1 | 15 222 | (-) 49298 | -0.007520 | | 2 2 1 2 | 16 7 1 1 | 16 222 | (-) 49299 | -0.004398 | | 2 2 1 2 | 17 7 1 1 | 17 222 | (-) 49300 | -0.004535 | | 2 2 1 2 | 7 7 4 1 | 76 222 | (-) 49359 | 0.014888 | | 2 2 1 2 | 9 7 4 1 | 78 222 | (-) 49361 | -0.006392 | | 2 2 1 2 | 10 7 4 1 | 79 222 | (-) 49362 | 0.007996 | | 2 2 1 2 | 12 7 4 1 | 81 222 | (-) 49364 | 0.004683 | | 2 2 1 2 | 2 8 5 1 | 94 223 | (+) 49600 | 0.007894 | | 2 2 1 2 | 3 8 5 1 | 95 223 | (+) 49601 | 0.009141 | | 2 2 1 2 | 4 8 5 1 | 96 223 | (+) 49602 | -0.006635 | | 2 2 1 2 | 21 10 1 1 | 21 225 | (-) 49973 | -0.006126 | | 2 2 1 2 | 21 10 3 1 | 67 225 | (+) 50019 | -0.008467 | | 2 2 1 2 | 16 11 2 1 | 39 226 | (+) 50214 | 0.004511 | | 2 2 1 2 | 16 11 2 1 | 39 226 | (-) 50214 | -0.007189 | | 2 2 1 2 | 19 11 2 1 | 42 226 | (-) 50217 | -0.004400 | | 2 2 1 2 | 22 15 3 1 | 68 230 | (-) 51135 | 0.005802 | | 2 2 1 2 | 23 15 3 1 | 69 230 | (+) 51136 | 0.006540 | | 2 2 1 2 | 23 15 3 1 | 69 230 | (-) 51136 | -0.006138 | | 2 2 1 2 | 1 15 4 1 | 70 230 | (+) 51137 | -0.004491 | | 2 2 1 2 | 2 15 4 1 | 71 230 | (-) 51138 | 0.004388 | | 2 2 1 2 | 18 16 5 1 | 110 231 | (-) 51400 | -0.007361 | | 2 2 1 2 | 19 16 5 1 | 111 231 | (-) 51401 | 0.006895 | | 2 2 1 2 | 5 19 5 1 | 97 234 | (-) 52056 | 0.004903 | | 1 2 2 2 | 16 4 1 1 | 131 219 | (-) 48745 | -0.015617 | | 1 2 2 2 | 17 4 1 1 | 132 219 | (-) 48746 | 0.004609 | | 1 2 2 2 | 19 4 1 1 | 134 219 | (-) 48748 | -0.008063 | | 1 2 2 2 | 19 4 2 1 | 177 219 | (+) 48791 | 0.012104 | | 1 2 2 2 | 19 4 2 1 | 177 219 | (-) 48791 | -0.015181 | | 1 2 2 2 | 20 4 2 1 | 178 219 | (-) 48792 | 0.005415 | | 1 2 2 2 | 22 4 2 1 | 180 219 | (+) 48794 | 0.006342 | | 1 2 2 2 | 22 4 2 1 | 180 219 | (-) 48794 | -0.006781 | | 1 2 2 2 | 34 5 1 1 | 149 220 | (+) 48986 | -0.012860 | | 1 2 2 2 | 34 5 1 1 | 149 220 | (-) 48986 | 0.018407 | | 1 2 2 2 | 35 5 1 1 | 150 220 | (-) 48987 | -0.008405 | | 1 2 2 2 | 36 5 1 1 | 151 220 | (-) 48988 | 0.011388 | | 1 2 2 2 | 37 5 1 1 | 152 220 | (-) 48989 | 0.015119 | | 1 2 2 2 | 40 5 1 1 | 155 220 | (-) 48992 | 0.005745 | | 1 2 2 2 | 41 5 1 1 | 156 220 | (-) 48993 | 0.008454 | | 1 2 2 2 | 4 5 2 1 | 162 220 | (-) 48999 | 0.004468 | | 1 2 2 2 | 32 6 2 1 | 190 221 | (-) 49250 | -0.011347 | | 1 2 2 2 | 35 6 2 1 | 193 221 | (-) 49253 | -0.008661 | | 1 2 2 2 | 36 6 2 1 | 194 221 | (-) 49254 | -0.006225 | | 1 2 2 2 | 7 7 1 1 | 122 222 | (+) 49405 | -0.006489 | | 1 2 2 2 | 7 7 1 1 | 122 222 | (-) 49405 | 0.016104 | | 1 2 2 2 | 10 7 1 1 | 125 222 | (+) 49408 | -0.005200 | | 1 2 2 2 | 10 7 1 1 | 125 222 | (-) 49408 | 0.008358 | | 1 2 2 2 | 12 7 1 1 | 127 222 | (-) 49410 | -0.004683 | | 1 2 2 2 | 20 9 1 1 | 135 224 | (-) 49864 | -0.006279 | | 1 2 2 2 | 21 9 1 1 | 136 224 | (+) 49865 | -0.005868 | | 1 2 2 2 | 21 9 1 1 | 136 224 | (-) 49865 | -0.012606 | | 1 2 2 2 | 22 9 1 1 | 137 224 | (+) 49866 | 0.005443 | | 1 2 2 2 | 22 9 1 1 | 137 224 | (-) 49866 | 0.012538 | | 1 2 2 2 | 24 9 1 1 | 139 224 | (-) 49868 | 0.005483 | | 1 2 2 2 | 21 9 2 1 | 179 224 | (-) 49908 | 0.004332 | | 1 2 2 2 | 22 9 2 1 | 180 224 | (-) 49909 | -0.004926 | | 1 2 2 2 | 36 11 1 1 | 151 226 | (+) 50326 | -0.005309 | | 1 2 2 2 | 10 12 1 1 | 125 227 | (+) 50523 | -0.004495 | | 1 2 2 2 | 20 15 1 1 | 135 230 | (-) 51202 | 0.004554 | | 1 2 2 2 | 23 15 2 1 | 181 230 | (+) 51248 | -0.004488 | | 1 2 2 2 | 23 15 2 1 | 181 230 | (-) 51248 | 0.005542 | | 4 2 3 2 | 3 5 2 1 | 215 220 | (-) 49052 | -0.016187 | | 4 2 3 2 | 4 5 2 1 | 216 220 | (-) 49053 | 0.006238 | | 4 2 3 2 | 6 5 2 1 | 218 220 | (-) 49055 | -0.007856 | | 4 2 3 2 | 8 5 2 1 | 220 220 | (-) 49057 | -0.004830 | | 4 2 3 2 | 9 5 2 1 | 221 220 | (-) 49058 | -0.004522 | | 4 2 3 2 | 9 10 2 1 | 221 225 | (+) 50173 | -0.004407 | | 4 2 3 2 | 6 13 1 1 | 207 228 | (-) 50828 | -0.005634 | | 2 3 1 3 | 6 9 5 2 | 98 293 | (-) 65214 | 0.006279 | | 2 3 1 3 | 7 9 5 2 | 99 293 | (+) 65215 | 0.005868 | | 2 3 1 3 | 7 9 5 2 | 99 293 | (-) 65215 | 0.012606 | | 2 3 1 3 | 8 9 5 2 | 100 293 | (+) 65216 | -0.005443 | | 2 3 1 3 | 8 9 5 2 | 100 293 | (-) 65216 | -0.012538 | | 1 3 2 3 | 27 9 1 2 | 142 293 | (-) 65258 | -0.004332 | | 1 3 2 3 | 28 9 1 2 | 143 293 | (-) 65259 | 0.004926 | | 1 3 2 3 | 25 10 2 2 | 183 294 | (-) 65522 | -0.007361 | | 1 3 2 3 | 26 10 2 2 | 184 294 | (-) 65523 | 0.006895 | | 4 3 3 3 | 6 9 1 2 | 207 293 | (+) 65323 | 0.008467 | | 4 3 3 3 | 6 9 1 2 | 207 293 | (-) 65323 | 0.007350 | | 4 3 1 1 | 11 6 4 3 | 44 52 | (-) 76002 | 0.005632 | | 4 3 1 1 | 1 6 5 3 | 45 52 | (-) 76003 | -0.006225 | | 2 3 3 1 | 12 5 2 3 | 136 51 | (-) 75947 | -0.005483 | | 4 4 1 2 | 6 5 3 1 | 28 120 | (-) 85982 | -0.007652 | | 4 4 1 2 | 9 10 2 1 | 20 125 | (-) 86709 | -0.004718 | | 4 4 1 2 | 11 2 2 2 | 22 128 | (-) 87152 | -0.004830 | | 4 4 1 2 | 1 2 3 2 | 23 128 | (-) 87153 | 0.004683 | | 3 4 2 2 | 8 5 2 1 | 86 120 | (-) 86040 | -0.008876 | | 3 4 2 2 | 15 6 1 1 | 70 121 | (+) 86171 | -0.005910 | | 2 4 3 2 | 18 4 2 1 | 142 119 | (-) 85949 | -0.007469 | | 2 1 3 3 | 13 17 2 2 | 137 197 | (-) 97410 | -0.004830 | | 2 1 3 3 | 14 17 2 2 | 138 197 | (-) 97411 | 0.004683 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9800 Printed all single excitations greater than 0.198872 Printed all double excitations greater than 0.004243 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.6523 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8131 % Double Excitation Contribution (+/-): 0.2497 % / 0.9372 % ||T1||/||T2|| : 9.1242 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 2 2 | 160 | | 0.656179 | | 1 2 | 3 2 | 161 | | 0.724856 | +-----------------------------------------------------------------------------+ | 2 2 1 2 | 7 7 4 1 | 76 222 | (-) 49359 | -0.023809 | | 4 2 3 2 | 3 5 2 1 | 215 220 | (-) 49052 | -0.025165 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9784 Printed all single excitations greater than 0.198810 Printed all double excitations greater than 0.021789 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 101465 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 0.2824505693 7.6858709602 2 0.4261831194 11.5970326067 3 0.4733125285 12.8794890649 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -460.198164577325031 @@ 3 2 -460.054432027143207 @@ 3 3 -460.007302618057736 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.6859 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.0427 % Double Excitation Contribution : 4.9573 % ||T1||/||T2|| : 4.3786 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 2 | 181 | | 0.903870 | | 1 3 | 2 2 | 182 | | -0.247598 | | 1 3 | 4 2 | 184 | | 0.228699 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 17 11 4 2 | 86 249 | 55390 | -0.046831 | | 3 2 1 2 | 18 12 1 2 | 18 250 | 55545 | 0.053523 | | 4 2 2 2 | 3 11 2 2 | 129 249 | 55433 | -0.070907 | | 4 2 2 2 | 6 11 2 2 | 132 249 | 55436 | -0.049340 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9711 Printed all single excitations greater than 0.194980 Printed all double excitations greater than 0.044530 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.5970 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.5931 % Double Excitation Contribution : 4.4069 % ||T1||/||T2|| : 4.6574 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 2 | 181 | | 0.278470 | | 1 3 | 2 2 | 182 | | 0.691950 | | 1 3 | 3 2 | 183 | | -0.610112 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 10 13 5 2 | 102 251 | 55852 | 0.051468 | | 1 2 3 2 | 6 14 2 2 | 186 252 | 56159 | -0.052858 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9664 Printed all single excitations greater than 0.195543 Printed all double excitations greater than 0.041985 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.8795 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.9125 % Double Excitation Contribution : 4.0875 % ||T1||/||T2|| : 4.8441 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 2 2 | 182 | | 0.622471 | | 1 3 | 3 2 | 183 | | 0.743276 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 10 13 5 2 | 102 251 | 55852 | 0.044017 | | 1 2 3 2 | 3 14 1 2 | 140 252 | 56113 | 0.042914 | | 1 2 3 2 | 6 14 2 2 | 186 252 | 56159 | 0.064487 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9736 Printed all single excitations greater than 0.195870 Printed all double excitations greater than 0.040435 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 202707 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 0.2614806729 7.1152510546 2 0.4053767741 11.0308631498 3 0.4649631381 12.6522905949 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -460.219134473646079 @@ 3 2 -460.075238372477486 @@ 3 3 -460.015652008454310 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.1153 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7800 % Double Excitation Contribution (+/-): 0.1953 % / 1.0247 % ||T1||/||T2|| : 8.9980 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 2 | 181 | | 0.892402 | | 1 3 | 2 2 | 182 | | -0.305892 | | 1 3 | 4 2 | 184 | | 0.262213 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 18 12 1 2 | 18 250 | (-) 55545 | -0.027103 | | 4 2 2 2 | 3 11 2 2 | 129 249 | (-) 55433 | 0.029973 | | 4 2 2 2 | 6 11 2 2 | 132 249 | (-) 55436 | 0.022955 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9802 Printed all single excitations greater than 0.198776 Printed all double excitations greater than 0.022091 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.0309 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8749 % Double Excitation Contribution (+/-): 0.2379 % / 0.8872 % ||T1||/||T2|| : 9.3745 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 2 | 181 | | 0.323959 | | 1 3 | 2 2 | 182 | | 0.652208 | | 1 3 | 3 2 | 183 | | -0.649663 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 10 12 2 3 | 33 98 | (-) 21664 | 0.004673 | | 3 1 1 1 | 11 12 2 3 | 34 98 | (-) 21665 | -0.004868 | | 3 1 1 1 | 23 1 3 4 | 69 130 | (-) 28836 | 0.007370 | | 3 1 1 1 | 10 3 1 5 | 10 175 | (-) 38812 | 0.006279 | | 3 1 1 1 | 11 3 1 5 | 11 175 | (+) 38813 | 0.005868 | | 3 1 1 1 | 11 3 1 5 | 11 175 | (-) 38813 | 0.012606 | | 3 1 1 1 | 12 3 1 5 | 12 175 | (+) 38814 | -0.005443 | | 3 1 1 1 | 12 3 1 5 | 12 175 | (-) 38814 | -0.012538 | | 3 1 1 1 | 8 3 3 5 | 54 175 | (-) 38856 | -0.004332 | | 3 1 1 1 | 9 3 3 5 | 55 175 | (-) 38857 | 0.004926 | | 3 1 1 1 | 3 4 5 5 | 95 176 | (-) 39120 | -0.007361 | | 3 1 1 1 | 4 4 5 5 | 96 176 | (-) 39121 | 0.006895 | | 4 1 2 1 | 3 10 2 3 | 129 96 | (-) 21314 | 0.004281 | | 4 1 2 1 | 11 43 2 3 | 137 129 | (-) 28681 | 0.004508 | | 1 1 3 1 | 29 42 2 3 | 209 128 | (+) 28530 | -0.006314 | | 1 1 3 1 | 1 43 1 3 | 138 129 | (+) 28682 | 0.004569 | | 1 1 3 1 | 1 43 1 3 | 138 129 | (-) 28682 | 0.010246 | | 1 1 3 1 | 2 43 1 3 | 139 129 | (+) 28683 | -0.004379 | | 1 1 3 1 | 2 43 1 3 | 139 129 | (-) 28683 | -0.009565 | | 1 1 3 1 | 42 1 2 4 | 222 130 | (-) 28989 | -0.004569 | | 1 1 3 1 | 30 4 1 4 | 167 133 | (-) 29603 | 0.005888 | | 1 1 3 1 | 31 4 1 4 | 168 133 | (-) 29604 | -0.005703 | | 1 1 3 1 | 28 3 1 5 | 165 175 | (-) 38967 | 0.007350 | | 3 2 1 2 | 18 11 4 2 | 87 249 | (-) 55391 | -0.005139 | | 3 2 1 2 | 18 12 1 2 | 18 250 | (-) 55545 | -0.015617 | | 3 2 1 2 | 19 12 1 2 | 19 250 | (-) 55546 | 0.004609 | | 3 2 1 2 | 21 12 1 2 | 21 250 | (-) 55548 | -0.008063 | | 3 2 1 2 | 3 13 1 2 | 3 251 | (-) 55753 | 0.004468 | | 3 2 1 2 | 10 13 3 2 | 56 251 | (-) 55806 | -0.014794 | | 3 2 1 2 | 11 13 3 2 | 57 251 | (-) 55807 | 0.006771 | | 3 2 1 2 | 13 13 3 2 | 59 251 | (-) 55809 | -0.008063 | | 3 2 1 2 | 15 13 3 2 | 61 251 | (-) 55811 | 0.004830 | | 3 2 1 2 | 10 13 5 2 | 102 251 | (-) 55852 | -0.016187 | | 3 2 1 2 | 11 13 5 2 | 103 251 | (-) 55853 | 0.006238 | | 3 2 1 2 | 13 13 5 2 | 105 251 | (-) 55855 | -0.007856 | | 3 2 1 2 | 15 13 5 2 | 107 251 | (-) 55857 | -0.004830 | | 3 2 1 2 | 16 13 5 2 | 108 251 | (-) 55858 | -0.004522 | | 3 2 1 2 | 8 14 2 2 | 31 252 | (-) 56004 | -0.011347 | | 3 2 1 2 | 11 14 2 2 | 34 252 | (-) 56007 | -0.008661 | | 3 2 1 2 | 12 14 2 2 | 35 252 | (-) 56008 | 0.006225 | | 3 2 1 2 | 5 14 4 2 | 74 252 | (+) 56047 | 0.014410 | | 3 2 1 2 | 5 14 4 2 | 74 252 | (-) 56047 | -0.007883 | | 3 2 1 2 | 6 14 4 2 | 75 252 | (+) 56048 | 0.011278 | | 3 2 1 2 | 6 14 4 2 | 75 252 | (-) 56048 | -0.004948 | | 3 2 1 2 | 7 14 4 2 | 76 252 | (-) 56049 | -0.004667 | | 3 2 1 2 | 8 14 4 2 | 77 252 | (-) 56050 | -0.007045 | | 3 2 1 2 | 10 14 4 2 | 79 252 | (-) 56052 | -0.007520 | | 3 2 1 2 | 11 14 4 2 | 80 252 | (-) 56053 | -0.004398 | | 3 2 1 2 | 12 14 4 2 | 81 252 | (-) 56054 | -0.004535 | | 3 2 1 2 | 20 17 1 2 | 20 255 | (-) 56662 | -0.004332 | | 3 2 1 2 | 21 17 1 2 | 21 255 | (-) 56663 | 0.004926 | | 3 2 1 2 | 16 18 3 2 | 62 256 | (+) 56927 | -0.004407 | | 3 2 1 2 | 11 18 5 2 | 103 256 | (+) 56968 | 0.004511 | | 3 2 1 2 | 11 18 5 2 | 103 256 | (-) 56968 | -0.007189 | | 3 2 1 2 | 14 18 5 2 | 106 256 | (-) 56971 | -0.004400 | | 3 2 1 2 | 2 21 3 2 | 48 259 | (-) 57582 | -0.005634 | | 3 2 1 2 | 22 23 1 2 | 22 261 | (-) 58002 | 0.004554 | | 4 2 2 2 | 3 11 2 2 | 129 249 | (-) 55433 | 0.009125 | | 4 2 2 2 | 5 11 2 2 | 131 249 | (-) 55435 | 0.012305 | | 4 2 2 2 | 6 11 2 2 | 132 249 | (-) 55436 | 0.006992 | | 4 2 2 2 | 9 11 2 2 | 135 249 | (-) 55439 | 0.004474 | | 4 2 2 2 | 5 17 2 2 | 131 255 | (-) 56773 | 0.006126 | | 4 2 2 2 | 6 22 2 2 | 132 260 | (-) 57889 | 0.005802 | | 4 2 2 2 | 7 22 2 2 | 133 260 | (+) 57890 | 0.006540 | | 4 2 2 2 | 7 22 2 2 | 133 260 | (-) 57890 | -0.006138 | | 4 2 2 2 | 8 22 2 2 | 134 260 | (+) 57891 | -0.004491 | | 4 2 2 2 | 9 22 2 2 | 135 260 | (-) 57892 | 0.004388 | | 1 2 3 2 | 15 11 2 2 | 195 249 | (-) 55499 | -0.015181 | | 1 2 3 2 | 16 11 2 2 | 196 249 | (-) 55500 | 0.005415 | | 1 2 3 2 | 18 11 2 2 | 198 249 | (-) 55502 | -0.006781 | | 1 2 3 2 | 33 12 1 2 | 170 250 | (-) 55697 | 0.013701 | | 1 2 3 2 | 35 12 1 2 | 172 250 | (-) 55699 | -0.007350 | | 1 2 3 2 | 36 12 1 2 | 173 250 | (-) 55700 | 0.008960 | | 1 2 3 2 | 37 12 1 2 | 174 250 | (-) 55701 | -0.005632 | | 1 2 3 2 | 40 12 1 2 | 177 250 | (-) 55704 | 0.004455 | | 1 2 3 2 | 33 12 2 2 | 213 250 | (+) 55740 | -0.012860 | | 1 2 3 2 | 33 12 2 2 | 213 250 | (-) 55740 | 0.018407 | | 1 2 3 2 | 34 12 2 2 | 214 250 | (-) 55741 | -0.008405 | | 1 2 3 2 | 35 12 2 2 | 215 250 | (-) 55742 | 0.011388 | | 1 2 3 2 | 36 12 2 2 | 216 250 | (-) 55743 | 0.015119 | | 1 2 3 2 | 39 12 2 2 | 219 250 | (-) 55746 | 0.005745 | | 1 2 3 2 | 40 12 2 2 | 220 250 | (-) 55747 | 0.008454 | | 1 2 3 2 | 3 14 1 2 | 140 252 | (-) 56113 | 0.016104 | | 1 2 3 2 | 6 14 1 2 | 143 252 | (-) 56116 | 0.008358 | | 1 2 3 2 | 8 14 1 2 | 145 252 | (-) 56118 | -0.004683 | | 1 2 3 2 | 6 14 2 2 | 186 252 | (-) 56159 | 0.014888 | | 1 2 3 2 | 8 14 2 2 | 188 252 | (-) 56161 | -0.006392 | | 1 2 3 2 | 9 14 2 2 | 189 252 | (-) 56162 | 0.007996 | | 1 2 3 2 | 11 14 2 2 | 191 252 | (-) 56164 | 0.004683 | | 1 2 3 2 | 21 15 1 2 | 158 253 | (+) 56354 | 0.007894 | | 1 2 3 2 | 22 15 1 2 | 159 253 | (+) 56355 | 0.009141 | | 1 2 3 2 | 23 15 1 2 | 160 253 | (+) 56356 | -0.006635 | | 1 2 3 2 | 19 16 2 2 | 199 254 | (-) 56618 | 0.006279 | | 1 2 3 2 | 20 16 2 2 | 200 254 | (+) 56619 | 0.005868 | | 1 2 3 2 | 20 16 2 2 | 200 254 | (-) 56619 | 0.012606 | | 1 2 3 2 | 21 16 2 2 | 201 254 | (+) 56620 | -0.005443 | | 1 2 3 2 | 21 16 2 2 | 201 254 | (-) 56620 | -0.012538 | | 1 2 3 2 | 23 16 2 2 | 203 254 | (-) 56622 | 0.005483 | | 1 2 3 2 | 9 19 2 2 | 189 257 | (+) 57277 | -0.004495 | | 1 2 3 2 | 19 22 2 2 | 199 260 | (-) 57956 | 0.005542 | | 1 2 3 2 | 37 23 1 2 | 174 261 | (-) 58154 | 0.007361 | | 1 2 3 2 | 38 23 1 2 | 175 261 | (-) 58155 | -0.006895 | | 1 3 3 3 | 24 3 1 1 | 161 264 | (-) 58810 | 0.004903 | | 4 2 1 1 | 11 6 2 3 | 22 52 | (-) 75980 | 0.005632 | | 4 2 1 1 | 1 6 3 3 | 23 52 | (-) 75981 | -0.006225 | | 3 2 2 1 | 20 6 1 3 | 75 52 | (-) 76033 | -0.005483 | | 4 1 1 2 | 1 13 1 1 | 1 128 | (-) 87131 | 0.004683 | | 4 1 1 2 | 6 32 3 2 | 28 190 | (+) 96272 | -0.012104 | | 4 1 1 2 | 7 32 3 2 | 29 190 | (+) 96273 | -0.007184 | | 4 1 1 2 | 8 32 3 2 | 30 190 | (+) 96274 | 0.006489 | | 4 1 1 2 | 10 32 3 2 | 32 190 | (+) 96276 | -0.008467 | | 4 1 1 2 | 10 32 3 2 | 32 190 | (-) 96276 | 0.008876 | | 4 1 1 2 | 11 32 3 2 | 33 190 | (+) 96277 | 0.005309 | | 4 1 1 2 | 5 33 4 2 | 38 191 | (+) 96429 | -0.005910 | | 3 1 2 2 | 4 32 2 2 | 82 190 | (-) 96326 | -0.007652 | | 2 1 3 2 | 13 5 1 1 | 114 120 | (+) 86068 | -0.008467 | | 2 1 3 2 | 23 12 2 1 | 147 127 | (-) 87130 | -0.004830 | | 2 1 3 2 | 9 31 1 2 | 110 189 | (-) 96207 | -0.007469 | | 2 1 3 2 | 4 33 1 2 | 105 191 | (+) 96496 | 0.005465 | | 2 1 3 2 | 11 33 1 2 | 112 191 | (+) 96503 | 0.004488 | | 2 1 3 2 | 8 36 1 2 | 109 194 | (+) 96941 | -0.006342 | | 2 1 3 2 | 9 36 1 2 | 110 194 | (+) 96942 | -0.004767 | | 2 1 3 2 | 10 36 1 2 | 111 194 | (+) 96943 | 0.005200 | | 2 1 3 2 | 12 36 1 2 | 113 194 | (-) 96945 | 0.004718 | | 2 1 3 2 | 14 39 1 2 | 115 197 | (-) 97388 | -0.004830 | | 2 1 3 2 | 15 39 1 2 | 116 197 | (-) 97389 | 0.004683 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9800 Printed all single excitations greater than 0.198872 Printed all double excitations greater than 0.004243 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.6523 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8131 % Double Excitation Contribution (+/-): 0.2497 % / 0.9372 % ||T1||/||T2|| : 9.1242 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 2 2 | 182 | | 0.656179 | | 1 3 | 3 2 | 183 | | 0.724856 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 10 13 5 2 | 102 251 | (-) 55852 | -0.025165 | | 1 2 3 2 | 6 14 2 2 | 186 252 | (-) 56159 | -0.023809 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9784 Printed all single excitations greater than 0.198810 Printed all double excitations greater than 0.021789 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 95005 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 0.5078642116 13.8196881874 2 0.5106757344 13.8961936161 3 0.5467345032 14.8774026264 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -459.972750935010197 @@ 4 2 -459.969939412153337 @@ 4 3 -459.933880643414625 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.8197 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.8734 % Double Excitation Contribution : 4.1266 % ||T1||/||T2|| : 4.8201 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 2 | 125 | | 0.679802 | | 3 2 | 1 2 | 79 | | 0.679802 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 22 36 1 4 | 77 165 | 73914 | 0.057179 | | 2 1 3 1 | 22 36 1 4 | 123 165 | 73960 | 0.047055 | | 3 2 2 2 | 9 23 2 2 | 87 261 | 88036 | 0.047055 | | 2 2 3 2 | 9 23 2 2 | 133 261 | 88082 | 0.057179 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9671 Printed all single excitations greater than 0.195830 Printed all double excitations greater than 0.040628 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.8962 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.0633 % Double Excitation Contribution : 3.9367 % ||T1||/||T2|| : 4.9399 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 2 | 125 | | 0.674228 | | 3 2 | 1 2 | 79 | | -0.674228 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 22 36 1 4 | 77 165 | 73914 | -0.044069 | | 2 1 3 1 | 22 36 1 4 | 123 165 | 73960 | -0.044069 | | 3 2 2 2 | 9 23 2 2 | 87 261 | 88036 | 0.044069 | | 2 2 3 2 | 9 23 2 2 | 133 261 | 88082 | 0.044069 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9576 Printed all single excitations greater than 0.196024 Printed all double excitations greater than 0.039682 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.8774 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.9919 % Double Excitation Contribution : 4.0081 % ||T1||/||T2|| : 4.8938 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 2 2 | 126 | | -0.669587 | | 3 2 | 2 2 | 80 | | 0.669589 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 4 4 | 71 70 | 15458 | -0.008066 | | 3 2 1 1 | 1 2 4 4 | 70 71 | 15680 | 0.008066 | | 3 2 1 1 | 2 2 5 4 | 94 71 | 15704 | 0.009912 | | 3 2 1 1 | 5 2 5 4 | 97 71 | 15707 | 0.010646 | | 3 2 1 1 | 2 2 4 5 | 71 94 | 20810 | -0.009912 | | 3 2 1 1 | 2 5 4 5 | 71 97 | 21479 | -0.010646 | | 1 2 3 1 | 22 2 1 4 | 159 71 | 15769 | -0.012217 | | 1 2 3 1 | 23 2 1 4 | 160 71 | 15770 | 0.015051 | | 1 2 3 1 | 25 2 1 4 | 162 71 | 15772 | -0.008184 | | 1 2 3 1 | 26 2 1 4 | 163 71 | 15773 | -0.033119 | | 1 2 3 1 | 27 2 1 4 | 164 71 | 15774 | 0.013177 | | 1 2 3 1 | 31 2 1 4 | 168 71 | 15778 | -0.016188 | | 1 2 3 1 | 33 2 2 4 | 213 71 | 15823 | 0.033119 | | 1 2 3 1 | 34 2 2 4 | 214 71 | 15824 | -0.016188 | | 1 2 3 1 | 26 2 1 5 | 163 94 | 20902 | 0.010568 | | 1 2 3 1 | 32 2 1 5 | 169 94 | 20908 | 0.018648 | | 1 2 3 1 | 33 2 2 5 | 213 94 | 20952 | -0.010568 | | 1 2 3 1 | 35 2 2 5 | 215 94 | 20954 | -0.018648 | | 1 2 3 1 | 22 3 1 5 | 159 95 | 21121 | -0.008543 | | 3 1 1 2 | 2 12 4 1 | 71 127 | 28169 | -0.033118 | | 3 1 1 2 | 2 12 5 1 | 94 127 | 28192 | 0.010568 | | 3 1 1 2 | 2 13 4 1 | 71 128 | 28392 | 0.016188 | | 3 1 1 2 | 2 14 5 1 | 94 129 | 28638 | 0.018648 | | 3 1 1 2 | 2 23 4 2 | 71 181 | 40211 | 0.012217 | | 3 1 1 2 | 3 23 5 2 | 95 181 | 40235 | 0.008543 | | 3 1 1 2 | 2 24 4 2 | 71 182 | 40434 | -0.015051 | | 3 1 1 2 | 2 26 4 2 | 71 184 | 40880 | 0.008184 | | 3 1 1 2 | 2 27 4 2 | 71 185 | 41103 | -0.033118 | | 3 1 1 2 | 2 27 5 2 | 94 185 | 41126 | 0.010568 | | 3 1 1 2 | 2 28 4 2 | 71 186 | 41326 | -0.013177 | | 3 1 1 2 | 2 32 4 2 | 71 190 | 42218 | -0.016188 | | 3 1 1 2 | 2 33 5 2 | 94 191 | 42464 | 0.018648 | | 1 1 3 2 | 22 12 1 1 | 159 127 | 28257 | 0.017556 | | 1 1 3 2 | 23 12 1 1 | 160 127 | 28258 | -0.011430 | | 1 1 3 2 | 25 12 1 1 | 162 127 | 28260 | 0.010961 | | 1 1 3 2 | 30 12 1 1 | 167 127 | 28265 | -0.012304 | | 1 1 3 2 | 26 23 1 2 | 163 181 | 40303 | 0.017556 | | 1 1 3 2 | 33 23 2 2 | 213 181 | 40353 | -0.017556 | | 1 1 3 2 | 26 24 1 2 | 163 182 | 40526 | -0.011430 | | 1 1 3 2 | 33 24 2 2 | 213 182 | 40576 | 0.011430 | | 1 1 3 2 | 26 26 1 2 | 163 184 | 40972 | 0.010961 | | 1 1 3 2 | 33 26 2 2 | 213 184 | 41022 | -0.010961 | | 1 1 3 2 | 22 27 1 2 | 159 185 | 41191 | 0.017556 | | 1 1 3 2 | 23 27 1 2 | 160 185 | 41192 | -0.011430 | | 1 1 3 2 | 25 27 1 2 | 162 185 | 41194 | 0.010961 | | 1 1 3 2 | 30 27 1 2 | 167 185 | 41199 | -0.012304 | | 1 1 3 2 | 26 31 1 2 | 163 189 | 42087 | -0.012304 | | 1 1 3 2 | 33 31 2 2 | 213 189 | 42137 | 0.012304 | | 4 1 1 1 | 2 13 1 3 | 2 99 | 64137 | -0.011875 | | 4 1 1 1 | 2 38 3 4 | 24 167 | 74155 | -0.017016 | | 4 1 1 1 | 4 38 3 4 | 26 167 | 74157 | -0.014311 | | 4 1 1 1 | 5 38 3 4 | 27 167 | 74158 | -0.016225 | | 4 1 1 1 | 8 38 3 4 | 30 167 | 74161 | -0.009277 | | 4 1 1 1 | 9 38 3 4 | 31 167 | 74162 | -0.010314 | | 4 1 1 1 | 1 38 4 4 | 34 167 | 74165 | 0.011875 | | 4 1 1 1 | 4 40 4 4 | 37 169 | 74462 | -0.017988 | | 4 1 1 1 | 5 40 4 4 | 38 169 | 74463 | 0.011641 | | 4 1 1 1 | 6 40 4 4 | 39 169 | 74464 | -0.008524 | | 4 1 1 1 | 7 40 4 4 | 40 169 | 74465 | -0.013192 | | 4 1 1 1 | 3 41 1 4 | 3 170 | 74575 | -0.013275 | | 4 1 1 1 | 6 2 3 5 | 28 174 | 75188 | -0.008995 | | 4 1 1 1 | 7 2 3 5 | 29 174 | 75189 | -0.008725 | | 4 1 1 1 | 9 4 4 5 | 42 176 | 75496 | -0.016763 | | 4 1 1 1 | 11 6 5 5 | 55 178 | 75803 | 0.011037 | | 3 1 2 1 | 3 28 2 2 | 81 71 | 60100 | -0.021153 | | 3 1 2 1 | 16 30 2 2 | 94 73 | 60407 | 0.011966 | | 3 1 2 1 | 22 36 1 4 | 77 165 | 73914 | 0.011451 | | 3 1 2 1 | 12 38 2 4 | 90 167 | 74221 | 0.034752 | | 3 1 2 1 | 13 38 2 4 | 91 167 | 74222 | -0.008826 | | 3 1 2 1 | 14 38 2 4 | 92 167 | 74223 | -0.010085 | | 3 1 2 1 | 15 38 2 4 | 93 167 | 74224 | 0.016452 | | 3 1 2 1 | 17 38 2 4 | 95 167 | 74226 | 0.016763 | | 3 1 2 1 | 18 38 2 4 | 96 167 | 74227 | 0.011140 | | 3 1 2 1 | 9 1 1 5 | 64 173 | 75077 | 0.008551 | | 2 1 3 1 | 3 28 2 2 | 127 71 | 60146 | 0.021153 | | 2 1 3 1 | 16 30 2 2 | 140 73 | 60453 | -0.011966 | | 2 1 3 1 | 2 12 1 3 | 103 98 | 64091 | 0.011875 | | 2 1 3 1 | 22 36 1 4 | 123 165 | 73960 | 0.011451 | | 2 1 3 1 | 23 36 1 4 | 124 165 | 73961 | 0.008678 | | 2 1 3 1 | 4 37 2 4 | 128 166 | 74112 | -0.016017 | | 2 1 3 1 | 5 37 2 4 | 129 166 | 74113 | 0.013287 | | 2 1 3 1 | 7 37 2 4 | 131 166 | 74115 | -0.012649 | | 2 1 3 1 | 8 37 2 4 | 132 166 | 74116 | -0.021154 | | 2 1 3 1 | 13 37 2 4 | 137 166 | 74121 | -0.011966 | | 2 1 3 1 | 12 38 2 4 | 136 167 | 74267 | 0.018990 | | 2 1 3 1 | 13 38 2 4 | 137 167 | 74268 | -0.008826 | | 2 1 3 1 | 15 38 2 4 | 139 167 | 74270 | 0.011870 | | 2 1 3 1 | 17 38 2 4 | 141 167 | 74272 | -0.016763 | | 2 1 3 1 | 19 3 2 5 | 143 175 | 75450 | 0.016763 | | 3 2 2 2 | 9 23 2 2 | 87 261 | 88036 | -0.011451 | | 3 2 2 2 | 10 23 2 2 | 88 261 | 88037 | -0.008678 | | 2 2 3 2 | 9 23 2 2 | 133 261 | 88082 | -0.011451 | | 4 3 1 3 | 1 2 4 1 | 34 263 | 88277 | 0.017016 | | 4 3 1 3 | 3 2 4 1 | 36 263 | 88279 | 0.014311 | | 4 3 1 3 | 4 2 4 1 | 37 263 | 88280 | 0.016225 | | 4 3 1 3 | 7 2 4 1 | 40 263 | 88283 | 0.009277 | | 4 3 1 3 | 8 2 4 1 | 41 263 | 88284 | 0.010314 | | 4 3 1 3 | 11 2 4 1 | 44 263 | 88287 | 0.011875 | | 4 3 1 3 | 1 3 1 1 | 1 264 | 88391 | 0.010085 | | 4 3 1 3 | 2 3 1 1 | 2 264 | 88392 | -0.016452 | | 4 3 1 3 | 4 3 1 1 | 4 264 | 88394 | -0.016763 | | 4 3 1 3 | 5 3 1 1 | 5 264 | 88395 | -0.011140 | | 4 3 1 3 | 3 4 5 1 | 47 265 | 88584 | 0.017988 | | 4 3 1 3 | 4 4 5 1 | 48 265 | 88585 | -0.011641 | | 4 3 1 3 | 5 4 5 1 | 49 265 | 88586 | 0.008524 | | 4 3 1 3 | 6 4 5 1 | 50 265 | 88587 | 0.013192 | | 4 3 1 3 | 6 11 1 1 | 6 272 | 89572 | 0.016763 | | 4 3 1 3 | 8 11 5 1 | 52 272 | 89618 | -0.016763 | | 4 3 1 3 | 8 13 2 1 | 19 274 | 89879 | -0.011037 | | 3 3 2 3 | 22 2 2 1 | 100 263 | 88343 | -0.018990 | | 3 3 2 3 | 23 2 2 1 | 101 263 | 88344 | 0.008826 | | 3 3 2 3 | 19 8 1 1 | 74 269 | 89199 | -0.008551 | | 2 3 3 3 | 14 1 2 1 | 138 262 | 88234 | 0.016017 | | 2 3 3 3 | 15 1 2 1 | 139 262 | 88235 | -0.013287 | | 2 3 3 3 | 17 1 2 1 | 141 262 | 88237 | 0.012649 | | 2 3 3 3 | 18 1 2 1 | 142 262 | 88238 | -0.021153 | | 2 3 3 3 | 23 1 2 1 | 147 262 | 88243 | -0.011966 | | 2 3 3 3 | 2 2 1 1 | 103 263 | 88346 | -0.011870 | | 2 3 3 3 | 4 2 1 1 | 105 263 | 88348 | 0.016763 | | 2 3 3 3 | 22 2 2 1 | 146 263 | 88389 | -0.034752 | | 2 3 3 3 | 23 2 2 1 | 147 263 | 88390 | 0.008826 | | 2 3 3 3 | 13 4 1 1 | 114 265 | 88651 | 0.013275 | | 2 3 3 3 | 15 8 2 1 | 139 269 | 89264 | 0.008995 | | 2 3 3 3 | 16 8 2 1 | 140 269 | 89265 | 0.008725 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9617 Printed all single excitations greater than 0.195951 Printed all double excitations greater than 0.008008 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 189863 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 0.4951041397 13.4724689682 2 0.5114195939 13.9164350616 3 0.5250113515 14.2862855992 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -459.985511006916283 @@ 4 2 -459.969195552696135 @@ 4 3 -459.955603795116247 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.4725 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9614 % Double Excitation Contribution (+/-): 0.2051 % / 0.8336 % ||T1||/||T2|| : 9.7612 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 2 | 125 | | 0.673221 | | 3 2 | 1 2 | 79 | | 0.673221 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 22 36 1 4 | 77 165 | (-) 73914 | -0.020761 | | 2 2 3 2 | 9 23 2 2 | 133 261 | (-) 88082 | -0.020761 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9525 Printed all single excitations greater than 0.198959 Printed all double excitations greater than 0.020383 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.9164 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7715 % Double Excitation Contribution (+/-): 0.2154 % / 1.0131 % ||T1||/||T2|| : 8.9664 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 2 | 125 | | -0.686026 | | 3 2 | 1 2 | 79 | | 0.686026 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 22 36 1 4 | 77 165 | (-) 73914 | -0.027481 | | 2 2 3 2 | 9 23 2 2 | 133 261 | (-) 88082 | 0.027481 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9710 Printed all single excitations greater than 0.198768 Printed all double excitations greater than 0.022168 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.2863 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0346 % Double Excitation Contribution (+/-): 0.1664 % / 0.7989 % ||T1||/||T2|| : 10.1285 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 2 2 | 126 | | 0.666601 | | 3 2 | 2 2 | 80 | | 0.666601 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 2 5 4 | 94 71 | (-) 15704 | -0.005340 | | 3 2 1 1 | 5 2 5 4 | 97 71 | (-) 15707 | -0.005327 | | 3 2 1 1 | 2 2 4 5 | 71 94 | (-) 20810 | 0.005340 | | 3 2 1 1 | 2 5 4 5 | 71 97 | (-) 21479 | 0.005327 | | 1 2 3 1 | 23 2 1 4 | 160 71 | (-) 15770 | -0.005071 | | 1 2 3 1 | 26 2 1 4 | 163 71 | (-) 15773 | 0.008822 | | 1 2 3 1 | 31 2 1 4 | 168 71 | (-) 15778 | 0.006030 | | 1 2 3 1 | 33 2 2 4 | 213 71 | (+) 15823 | 0.005293 | | 1 2 3 1 | 33 2 2 4 | 213 71 | (-) 15823 | -0.016480 | | 1 2 3 1 | 34 2 2 4 | 214 71 | (-) 15824 | 0.008153 | | 1 2 3 1 | 22 2 1 5 | 159 94 | (-) 20898 | 0.005302 | | 1 2 3 1 | 30 2 1 5 | 167 94 | (-) 20906 | -0.005539 | | 1 2 3 1 | 33 2 2 5 | 213 94 | (-) 20952 | 0.004941 | | 1 2 3 1 | 35 2 2 5 | 215 94 | (-) 20954 | 0.008812 | | 1 2 3 1 | 22 3 1 5 | 159 95 | (-) 21121 | -0.005070 | | 3 1 1 2 | 2 12 4 1 | 71 127 | (+) 28169 | 0.005293 | | 3 1 1 2 | 2 12 4 1 | 71 127 | (-) 28169 | 0.016480 | | 3 1 1 2 | 2 12 5 1 | 94 127 | (-) 28192 | -0.004941 | | 3 1 1 2 | 2 13 4 1 | 71 128 | (-) 28392 | -0.008153 | | 3 1 1 2 | 2 14 5 1 | 94 129 | (-) 28638 | -0.008812 | | 3 1 1 2 | 2 23 5 2 | 94 181 | (-) 40234 | -0.005302 | | 3 1 1 2 | 3 23 5 2 | 95 181 | (-) 40235 | 0.005070 | | 3 1 1 2 | 2 24 4 2 | 71 182 | (-) 40434 | 0.005071 | | 3 1 1 2 | 2 27 4 2 | 71 185 | (-) 41103 | 0.008822 | | 3 1 1 2 | 2 31 5 2 | 94 189 | (-) 42018 | 0.005539 | | 3 1 1 2 | 2 32 4 2 | 71 190 | (-) 42218 | 0.006030 | | 1 1 3 2 | 32 12 1 1 | 169 127 | (-) 28267 | 0.005197 | | 1 1 3 2 | 26 14 1 1 | 163 129 | (-) 28707 | 0.004639 | | 1 1 3 2 | 26 23 1 2 | 163 181 | (-) 40303 | 0.009980 | | 1 1 3 2 | 26 24 1 2 | 163 182 | (-) 40526 | -0.006021 | | 1 1 3 2 | 26 26 1 2 | 163 184 | (-) 40972 | 0.006237 | | 1 1 3 2 | 22 27 1 2 | 159 185 | (+) 41191 | 0.003994 | | 1 1 3 2 | 22 27 1 2 | 159 185 | (-) 41191 | 0.009980 | | 1 1 3 2 | 23 27 1 2 | 160 185 | (+) 41192 | -0.004259 | | 1 1 3 2 | 23 27 1 2 | 160 185 | (-) 41192 | -0.006021 | | 1 1 3 2 | 25 27 1 2 | 162 185 | (-) 41194 | 0.006237 | | 1 1 3 2 | 29 27 1 2 | 166 185 | (-) 41198 | 0.003957 | | 1 1 3 2 | 30 27 1 2 | 167 185 | (-) 41199 | -0.006274 | | 1 1 3 2 | 35 27 2 2 | 215 185 | (-) 41247 | 0.004639 | | 1 1 3 2 | 26 30 1 2 | 163 188 | (-) 41864 | 0.003957 | | 1 1 3 2 | 26 31 1 2 | 163 189 | (+) 42087 | 0.005712 | | 1 1 3 2 | 26 31 1 2 | 163 189 | (-) 42087 | -0.006274 | | 1 1 3 2 | 23 33 1 2 | 160 191 | (+) 42530 | -0.004574 | | 1 1 3 2 | 33 33 2 2 | 213 191 | (-) 42583 | 0.005197 | | 4 1 1 1 | 2 36 2 4 | 13 165 | (-) 73850 | 0.004238 | | 4 1 1 1 | 2 38 3 4 | 24 167 | (+) 74155 | -0.008778 | | 4 1 1 1 | 2 38 3 4 | 24 167 | (-) 74155 | 0.008021 | | 4 1 1 1 | 3 38 3 4 | 25 167 | (+) 74156 | 0.005262 | | 4 1 1 1 | 4 38 3 4 | 26 167 | (+) 74157 | -0.004762 | | 4 1 1 1 | 4 38 3 4 | 26 167 | (-) 74157 | 0.007069 | | 4 1 1 1 | 5 38 3 4 | 27 167 | (+) 74158 | -0.006808 | | 4 1 1 1 | 5 38 3 4 | 27 167 | (-) 74158 | 0.007847 | | 4 1 1 1 | 6 38 3 4 | 28 167 | (-) 74159 | -0.004000 | | 4 1 1 1 | 8 38 3 4 | 30 167 | (-) 74161 | 0.004720 | | 4 1 1 1 | 9 38 3 4 | 31 167 | (-) 74162 | 0.005096 | | 4 1 1 1 | 1 38 4 4 | 34 167 | (-) 74165 | -0.005901 | | 4 1 1 1 | 4 40 4 4 | 37 169 | (+) 74462 | -0.003972 | | 4 1 1 1 | 4 40 4 4 | 37 169 | (-) 74462 | 0.008655 | | 4 1 1 1 | 5 40 4 4 | 38 169 | (-) 74463 | -0.005619 | | 4 1 1 1 | 6 40 4 4 | 39 169 | (-) 74464 | 0.003986 | | 4 1 1 1 | 7 40 4 4 | 40 169 | (-) 74465 | 0.006308 | | 4 1 1 1 | 3 41 1 4 | 3 170 | (-) 74575 | 0.004416 | | 4 1 1 1 | 6 2 3 5 | 28 174 | (-) 75188 | 0.004406 | | 3 1 2 1 | 22 36 1 4 | 77 165 | (-) 73914 | -0.006348 | | 3 1 2 1 | 12 38 2 4 | 90 167 | (-) 74221 | -0.016400 | | 3 1 2 1 | 15 38 2 4 | 93 167 | (-) 74224 | -0.007264 | | 3 1 2 1 | 17 38 2 4 | 95 167 | (-) 74226 | -0.005714 | | 3 1 2 1 | 9 1 1 5 | 64 173 | (+) 75077 | 0.004212 | | 3 1 2 1 | 9 1 1 5 | 64 173 | (-) 75077 | -0.004560 | | 3 1 2 1 | 12 5 2 5 | 90 177 | (-) 75691 | 0.003977 | | 2 1 3 1 | 22 36 1 4 | 123 165 | (-) 73960 | -0.005577 | | 2 1 3 1 | 23 36 1 4 | 124 165 | (+) 73961 | -0.005603 | | 2 1 3 1 | 4 37 2 4 | 128 166 | (-) 74112 | 0.008026 | | 2 1 3 1 | 5 37 2 4 | 129 166 | (-) 74113 | -0.006707 | | 2 1 3 1 | 7 37 2 4 | 131 166 | (-) 74115 | 0.006231 | | 2 1 3 1 | 8 37 2 4 | 132 166 | (+) 74116 | 0.006264 | | 2 1 3 1 | 8 37 2 4 | 132 166 | (-) 74116 | 0.010856 | | 2 1 3 1 | 9 37 2 4 | 133 166 | (-) 74117 | -0.003955 | | 2 1 3 1 | 13 37 2 4 | 137 166 | (-) 74121 | 0.005912 | | 2 1 3 1 | 12 38 2 4 | 136 167 | (-) 74267 | -0.009686 | | 2 1 3 1 | 13 38 2 4 | 137 167 | (-) 74268 | 0.004059 | | 2 1 3 1 | 15 38 2 4 | 139 167 | (-) 74270 | -0.006004 | | 2 1 3 1 | 17 38 2 4 | 141 167 | (-) 74272 | 0.008481 | | 4 2 1 2 | 1 23 3 2 | 23 261 | (-) 87972 | 0.004238 | | 3 2 2 2 | 9 23 2 2 | 87 261 | (-) 88036 | -0.005577 | | 2 2 3 2 | 9 23 2 2 | 133 261 | (-) 88082 | -0.006348 | | 4 3 1 3 | 1 2 4 1 | 34 263 | (+) 88277 | -0.008778 | | 4 3 1 3 | 1 2 4 1 | 34 263 | (-) 88277 | 0.008021 | | 4 3 1 3 | 2 2 4 1 | 35 263 | (+) 88278 | 0.005262 | | 4 3 1 3 | 3 2 4 1 | 36 263 | (+) 88279 | -0.004762 | | 4 3 1 3 | 3 2 4 1 | 36 263 | (-) 88279 | 0.007069 | | 4 3 1 3 | 4 2 4 1 | 37 263 | (+) 88280 | -0.006808 | | 4 3 1 3 | 4 2 4 1 | 37 263 | (-) 88280 | 0.007847 | | 4 3 1 3 | 5 2 4 1 | 38 263 | (-) 88281 | 0.004000 | | 4 3 1 3 | 7 2 4 1 | 40 263 | (-) 88283 | 0.004720 | | 4 3 1 3 | 8 2 4 1 | 41 263 | (-) 88284 | 0.005096 | | 4 3 1 3 | 11 2 4 1 | 44 263 | (-) 88287 | 0.005901 | | 4 3 1 3 | 2 3 1 1 | 2 264 | (-) 88392 | -0.007264 | | 4 3 1 3 | 4 3 1 1 | 4 264 | (-) 88394 | -0.005714 | | 4 3 1 3 | 3 4 5 1 | 47 265 | (+) 88584 | -0.003972 | | 4 3 1 3 | 3 4 5 1 | 47 265 | (-) 88584 | 0.008655 | | 4 3 1 3 | 4 4 5 1 | 48 265 | (-) 88585 | -0.005619 | | 4 3 1 3 | 5 4 5 1 | 49 265 | (-) 88586 | 0.003986 | | 4 3 1 3 | 6 4 5 1 | 50 265 | (-) 88587 | 0.006308 | | 3 3 2 3 | 22 2 2 1 | 100 263 | (+) 88343 | 0.005603 | | 3 3 2 3 | 22 2 2 1 | 100 263 | (-) 88343 | -0.009686 | | 3 3 2 3 | 23 2 2 1 | 101 263 | (-) 88344 | 0.004059 | | 3 3 2 3 | 19 8 1 1 | 74 269 | (+) 89199 | 0.004212 | | 3 3 2 3 | 19 8 1 1 | 74 269 | (-) 89199 | -0.004560 | | 3 3 2 3 | 22 12 2 1 | 100 273 | (-) 89813 | 0.003977 | | 2 3 3 3 | 14 1 2 1 | 138 262 | (-) 88234 | 0.008026 | | 2 3 3 3 | 15 1 2 1 | 139 262 | (-) 88235 | -0.006707 | | 2 3 3 3 | 17 1 2 1 | 141 262 | (-) 88237 | 0.006231 | | 2 3 3 3 | 18 1 2 1 | 142 262 | (+) 88238 | -0.006264 | | 2 3 3 3 | 18 1 2 1 | 142 262 | (-) 88238 | -0.010856 | | 2 3 3 3 | 19 1 2 1 | 143 262 | (-) 88239 | -0.003955 | | 2 3 3 3 | 23 1 2 1 | 147 262 | (-) 88243 | -0.005912 | | 2 3 3 3 | 2 2 1 1 | 103 263 | (-) 88346 | -0.006004 | | 2 3 3 3 | 4 2 1 1 | 105 263 | (-) 88348 | 0.008481 | | 2 3 3 3 | 22 2 2 1 | 146 263 | (-) 88389 | -0.016400 | | 2 3 3 3 | 13 4 1 1 | 114 265 | (-) 88651 | 0.004416 | | 2 3 3 3 | 15 8 2 1 | 139 269 | (-) 89264 | 0.004406 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9457 Printed all single excitations greater than 0.199032 Printed all double excitations greater than 0.003930 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 307 Number of t2 amplitudes : 108108 Total number of amplitudes in ccsd : 108415 Iter. 1: Coupled cluster RSTAR energy : -460.4806151465758717 Iter. 1: Coupled cluster CC3 energy : -460.4916220694570370 Iter. 2: Coupled cluster CC3 energy : -460.4919879931321702 Iter. 3: Coupled cluster CC3 energy : -460.4921773514558367 Iter. 4: Coupled cluster CC3 energy : -460.4921873001887320 Iter. 5: Coupled cluster CC3 energy : -460.4921826803775389 Iter. 6: Coupled cluster CC3 energy : -460.4921828973717197 Iter. 7: Coupled cluster CC3 energy : -460.4921830911457619 Iter. 8: Coupled cluster CC3 energy : -460.4921830353428618 Iter. 9: Coupled cluster CC3 energy : -460.4921830401589773 CC3 energy converged to within 0.10D-07 is -460.492183040159 Final 2-norm of the CC vector function: 4.03942294D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -460.1095117127 Total RSTAR energy: -460.4806151466 Total CC3 energy: -460.4921830402 +--------------------------------------------+ ! 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: 108415 Converging for 3 roots. Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 1 MULTIPLICITY 1 CC3 excitation energies with Omega= 0.550714 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4433332453 12.0637112705 2 0.5056407700 13.7591852659 3 0.5493498196 14.9485690065 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -460.048849794873547 @@ 1 2 -459.986542270112977 @@ 1 3 -459.942833220568559 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.0637 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.6034 % Double Excitation Contribution : 5.3966 % ||T1||/||T2|| : 4.1869 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 173 | | 0.899986 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 5 5 | 173 173 | 15051 | -0.058306 | | 1 1 1 1 | 3 1 5 5 | 175 173 | 15398 | -0.061181 | | 1 1 1 1 | 4 1 5 5 | 176 173 | 15573 | -0.051820 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9054 Printed all single excitations greater than 0.194529 Printed all double excitations greater than 0.046461 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.7592 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.7164 % Double Excitation Contribution : 4.2836 % ||T1||/||T2|| : 4.7270 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 2 | 239 | | 0.679609 | | 3 3 | 1 2 | 285 | | -0.679609 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 1 1 2 2 | 239 239 | 28680 | 0.059157 | | 3 3 3 3 | 1 1 2 2 | 285 285 | 40755 | -0.059157 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9647 Printed all single excitations greater than 0.195670 Printed all double excitations greater than 0.041394 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.9486 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.4435 % Double Excitation Contribution : 4.5565 % ||T1||/||T2|| : 4.5768 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 2 2 | 240 | | 0.675552 | | 3 3 | 2 2 | 286 | | -0.675552 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 2 1 2 4 | 240 130 | 28810 | -0.017606 | | 2 1 2 1 | 2 2 2 4 | 240 131 | 28811 | 0.014396 | | 2 1 2 1 | 2 4 2 4 | 240 133 | 28813 | -0.013873 | | 2 1 2 1 | 2 1 2 5 | 240 173 | 28853 | -0.025119 | | 2 1 2 1 | 3 1 2 5 | 241 173 | 29093 | -0.020559 | | 2 1 2 1 | 3 2 2 5 | 241 174 | 29094 | 0.013159 | | 2 1 2 1 | 5 2 2 5 | 243 174 | 29577 | 0.009364 | | 2 1 2 1 | 2 3 2 5 | 240 175 | 28855 | -0.018145 | | 2 1 2 1 | 3 3 2 5 | 241 175 | 29095 | -0.009942 | | 2 1 2 1 | 2 4 2 5 | 240 176 | 28856 | -0.021158 | | 2 1 2 1 | 3 4 2 5 | 241 176 | 29096 | -0.014862 | | 2 1 2 1 | 2 7 2 5 | 240 179 | 28859 | -0.010377 | | 2 1 2 1 | 2 8 2 5 | 240 180 | 28860 | -0.011914 | | 3 1 3 1 | 2 1 2 4 | 286 130 | 40885 | 0.017606 | | 3 1 3 1 | 2 2 2 4 | 286 131 | 40886 | -0.014396 | | 3 1 3 1 | 2 4 2 4 | 286 133 | 40888 | 0.013873 | | 3 1 3 1 | 2 1 2 5 | 286 173 | 40928 | 0.025119 | | 3 1 3 1 | 3 1 2 5 | 287 173 | 41214 | 0.020559 | | 3 1 3 1 | 3 2 2 5 | 287 174 | 41215 | -0.013159 | | 3 1 3 1 | 5 2 2 5 | 289 174 | 41790 | -0.009364 | | 3 1 3 1 | 2 3 2 5 | 286 175 | 40930 | 0.018145 | | 3 1 3 1 | 3 3 2 5 | 287 175 | 41216 | 0.009942 | | 3 1 3 1 | 2 4 2 5 | 286 176 | 40931 | 0.021158 | | 3 1 3 1 | 3 4 2 5 | 287 176 | 41217 | 0.014862 | | 3 1 3 1 | 2 7 2 5 | 286 179 | 40934 | 0.010377 | | 3 1 3 1 | 2 8 2 5 | 286 180 | 40935 | 0.011914 | | 2 2 2 2 | 1 1 2 2 | 239 239 | 28680 | 0.012497 | | 2 2 2 2 | 2 1 2 2 | 240 239 | 28919 | 0.038704 | | 2 2 2 2 | 5 1 2 2 | 243 239 | 29642 | -0.012791 | | 2 2 2 2 | 2 2 2 2 | 240 240 | 28920 | -0.012480 | | 2 2 2 2 | 3 2 2 2 | 241 240 | 29160 | -0.022259 | | 2 2 2 2 | 4 2 2 2 | 242 240 | 29401 | 0.021580 | | 2 2 2 2 | 5 2 2 2 | 243 240 | 29643 | -0.014844 | | 2 2 2 2 | 7 2 2 2 | 245 240 | 30130 | 0.020949 | | 2 2 2 2 | 9 2 2 2 | 247 240 | 30621 | -0.008819 | | 2 2 2 2 | 5 4 2 2 | 243 242 | 29645 | -0.009519 | | 3 2 3 2 | 2 1 2 2 | 286 239 | 40994 | -0.024616 | | 3 2 3 2 | 1 2 2 2 | 285 240 | 40710 | 0.024616 | | 3 2 3 2 | 4 2 2 2 | 288 240 | 41568 | 0.010587 | | 3 2 3 2 | 2 4 2 2 | 286 242 | 40997 | -0.010587 | | 3 3 3 3 | 1 1 2 2 | 285 285 | 40755 | -0.012497 | | 3 3 3 3 | 2 1 2 2 | 286 285 | 41040 | -0.038704 | | 3 3 3 3 | 5 1 2 2 | 289 285 | 41901 | 0.012791 | | 3 3 3 3 | 2 2 2 2 | 286 286 | 41041 | 0.012480 | | 3 3 3 3 | 3 2 2 2 | 287 286 | 41327 | 0.022259 | | 3 3 3 3 | 4 2 2 2 | 288 286 | 41614 | -0.021580 | | 3 3 3 3 | 5 2 2 2 | 289 286 | 41902 | 0.014844 | | 3 3 3 3 | 7 2 2 2 | 291 286 | 42481 | -0.020949 | | 3 3 3 3 | 9 2 2 2 | 293 286 | 43064 | 0.008819 | | 3 3 3 3 | 5 4 2 2 | 289 288 | 41904 | 0.009519 | | 2 2 1 1 | 2 1 4 4 | 71 70 | 49833 | 0.008928 | | 2 2 1 1 | 2 2 5 4 | 94 71 | 51720 | 0.033564 | | 2 2 1 1 | 3 2 5 4 | 95 71 | 51814 | -0.010406 | | 2 2 1 1 | 5 2 5 4 | 97 71 | 52005 | 0.013028 | | 2 2 1 1 | 2 5 5 4 | 94 74 | 51723 | 0.009132 | | 2 2 1 1 | 3 2 5 5 | 95 94 | 51837 | 0.009931 | | 1 2 2 1 | 1 2 2 4 | 159 71 | 59910 | -0.014244 | | 1 2 2 1 | 2 2 2 4 | 160 71 | 60069 | 0.016822 | | 1 2 2 1 | 4 2 2 4 | 162 71 | 60390 | -0.009489 | | 1 2 2 1 | 5 2 2 4 | 163 71 | 60552 | -0.020198 | | 1 2 2 1 | 6 2 2 4 | 164 71 | 60715 | 0.013993 | | 1 2 2 1 | 10 2 2 4 | 168 71 | 61377 | -0.013092 | | 1 2 2 1 | 5 2 2 5 | 163 94 | 60575 | 0.009725 | | 1 2 2 1 | 1 3 2 5 | 159 95 | 59934 | -0.008941 | | 4 2 3 1 | 1 2 2 4 | 213 71 | 69927 | 0.034997 | | 4 2 3 1 | 2 2 2 4 | 214 71 | 70140 | -0.016576 | | 4 2 3 1 | 1 2 2 5 | 213 94 | 69950 | -0.010632 | | 4 2 3 1 | 3 2 2 5 | 215 94 | 70377 | -0.019410 | | 1 1 2 2 | 1 1 2 2 | 159 159 | 59998 | -0.013213 | | 1 1 2 2 | 4 1 2 2 | 162 159 | 60478 | -0.016523 | | 1 1 2 2 | 5 1 2 2 | 163 159 | 60640 | -0.019058 | | 1 1 2 2 | 5 2 2 2 | 163 160 | 60641 | 0.012411 | | 1 1 2 2 | 5 4 2 2 | 163 162 | 60643 | -0.011464 | | 1 1 2 2 | 9 5 2 2 | 167 163 | 61302 | 0.013012 | | 1 1 2 2 | 11 5 2 2 | 169 163 | 61637 | 0.021632 | | 4 4 3 3 | 3 1 2 2 | 215 213 | 70496 | -0.021524 | | 3 3 1 1 | 2 1 4 4 | 71 70 | 74809 | -0.008928 | | 3 3 1 1 | 2 2 5 4 | 94 71 | 76696 | -0.033564 | | 3 3 1 1 | 3 2 5 4 | 95 71 | 76790 | 0.010406 | | 3 3 1 1 | 5 2 5 4 | 97 71 | 76981 | -0.013028 | | 3 3 1 1 | 2 5 5 4 | 94 74 | 76699 | -0.009132 | | 3 3 1 1 | 3 2 5 5 | 95 94 | 76813 | -0.009931 | | 4 3 2 1 | 1 2 2 4 | 127 71 | 80326 | -0.034997 | | 4 3 2 1 | 2 2 2 4 | 128 71 | 80453 | 0.016576 | | 4 3 2 1 | 1 2 2 5 | 127 94 | 80349 | 0.010632 | | 4 3 2 1 | 3 2 2 5 | 129 94 | 80604 | 0.019410 | | 1 3 3 1 | 1 2 2 4 | 181 71 | 88615 | 0.014244 | | 1 3 3 1 | 2 2 2 4 | 182 71 | 88796 | -0.016822 | | 1 3 3 1 | 4 2 2 4 | 184 71 | 89161 | 0.009489 | | 1 3 3 1 | 5 2 2 4 | 185 71 | 89345 | -0.020198 | | 1 3 3 1 | 6 2 2 4 | 186 71 | 89530 | -0.013993 | | 1 3 3 1 | 10 2 2 4 | 190 71 | 90280 | -0.013092 | | 1 3 3 1 | 5 2 2 5 | 185 94 | 89368 | 0.009725 | | 1 3 3 1 | 1 3 2 5 | 181 95 | 88639 | 0.008941 | | 4 4 2 2 | 3 1 2 2 | 129 127 | 80637 | 0.021524 | | 1 1 3 3 | 1 1 2 2 | 181 181 | 88725 | 0.013213 | | 1 1 3 3 | 4 1 2 2 | 184 181 | 89271 | 0.016523 | | 1 1 3 3 | 5 1 2 2 | 185 181 | 89455 | -0.019058 | | 1 1 3 3 | 5 2 2 2 | 185 182 | 89456 | 0.012411 | | 1 1 3 3 | 5 4 2 2 | 185 184 | 89458 | -0.011464 | | 1 1 3 3 | 9 5 2 2 | 189 185 | 90205 | 0.013012 | | 1 1 3 3 | 11 5 2 2 | 191 185 | 90584 | -0.021632 | | 3 4 2 1 | 2 1 2 4 | 80 34 | 100424 | -0.022511 | | 3 4 2 1 | 2 2 2 4 | 80 35 | 100425 | 0.012418 | | 3 4 2 1 | 2 3 2 5 | 80 47 | 100437 | 0.012829 | | 2 4 3 1 | 2 1 2 4 | 126 34 | 105139 | 0.022511 | | 2 4 3 1 | 2 2 2 4 | 126 35 | 105140 | -0.012418 | | 2 4 3 1 | 2 3 2 5 | 126 47 | 105152 | -0.012829 | | 3 3 2 2 | 6 2 2 2 | 84 80 | 100796 | 0.016934 | | 2 3 3 2 | 2 1 2 2 | 126 79 | 105184 | 0.010015 | | 2 3 3 2 | 1 2 2 2 | 125 80 | 105060 | -0.010015 | | 2 3 3 2 | 6 2 2 2 | 130 80 | 105695 | 0.012391 | | 2 3 3 2 | 2 6 2 2 | 126 84 | 105189 | -0.012391 | | 2 2 3 3 | 6 2 2 2 | 130 126 | 105741 | -0.016934 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9726 Printed all single excitations greater than 0.195390 Printed all double excitations greater than 0.008538 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.549350 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.443334 12.063742 2 0.505641 13.759197 3 0.549351 14.948591 Converged root to diff. -0.000001 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 3 -459.942832399501015 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.0637 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.6034 % Double Excitation Contribution : 5.3966 % ||T1||/||T2|| : 4.1869 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 173 | | 0.899986 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 5 5 | 173 173 | 15051 | -0.058306 | | 1 1 1 1 | 3 1 5 5 | 175 173 | 15398 | -0.061181 | | 1 1 1 1 | 4 1 5 5 | 176 173 | 15573 | -0.051820 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9054 Printed all single excitations greater than 0.194529 Printed all double excitations greater than 0.046461 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.7592 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.7164 % Double Excitation Contribution : 4.2836 % ||T1||/||T2|| : 4.7270 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 2 | 239 | | 0.679609 | | 3 3 | 1 2 | 285 | | -0.679609 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 1 1 2 2 | 239 239 | 28680 | 0.059157 | | 3 3 3 3 | 1 1 2 2 | 285 285 | 40755 | -0.059157 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9647 Printed all single excitations greater than 0.195670 Printed all double excitations greater than 0.041394 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.9486 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.4435 % Double Excitation Contribution : 4.5565 % ||T1||/||T2|| : 4.5768 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 2 2 | 240 | | 0.675553 | | 3 3 | 2 2 | 286 | | -0.675553 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 2 1 2 4 | 240 130 | 28810 | -0.017606 | | 2 1 2 1 | 2 2 2 4 | 240 131 | 28811 | 0.014396 | | 2 1 2 1 | 2 4 2 4 | 240 133 | 28813 | -0.013873 | | 2 1 2 1 | 2 1 2 5 | 240 173 | 28853 | -0.025119 | | 2 1 2 1 | 3 1 2 5 | 241 173 | 29093 | -0.020559 | | 2 1 2 1 | 3 2 2 5 | 241 174 | 29094 | 0.013159 | | 2 1 2 1 | 5 2 2 5 | 243 174 | 29577 | 0.009364 | | 2 1 2 1 | 2 3 2 5 | 240 175 | 28855 | -0.018145 | | 2 1 2 1 | 3 3 2 5 | 241 175 | 29095 | -0.009942 | | 2 1 2 1 | 2 4 2 5 | 240 176 | 28856 | -0.021158 | | 2 1 2 1 | 3 4 2 5 | 241 176 | 29096 | -0.014862 | | 2 1 2 1 | 2 7 2 5 | 240 179 | 28859 | -0.010377 | | 2 1 2 1 | 2 8 2 5 | 240 180 | 28860 | -0.011914 | | 3 1 3 1 | 2 1 2 4 | 286 130 | 40885 | 0.017606 | | 3 1 3 1 | 2 2 2 4 | 286 131 | 40886 | -0.014396 | | 3 1 3 1 | 2 4 2 4 | 286 133 | 40888 | 0.013873 | | 3 1 3 1 | 2 1 2 5 | 286 173 | 40928 | 0.025119 | | 3 1 3 1 | 3 1 2 5 | 287 173 | 41214 | 0.020559 | | 3 1 3 1 | 3 2 2 5 | 287 174 | 41215 | -0.013159 | | 3 1 3 1 | 5 2 2 5 | 289 174 | 41790 | -0.009364 | | 3 1 3 1 | 2 3 2 5 | 286 175 | 40930 | 0.018145 | | 3 1 3 1 | 3 3 2 5 | 287 175 | 41216 | 0.009942 | | 3 1 3 1 | 2 4 2 5 | 286 176 | 40931 | 0.021158 | | 3 1 3 1 | 3 4 2 5 | 287 176 | 41217 | 0.014862 | | 3 1 3 1 | 2 7 2 5 | 286 179 | 40934 | 0.010377 | | 3 1 3 1 | 2 8 2 5 | 286 180 | 40935 | 0.011914 | | 2 2 2 2 | 1 1 2 2 | 239 239 | 28680 | 0.012497 | | 2 2 2 2 | 2 1 2 2 | 240 239 | 28919 | 0.038704 | | 2 2 2 2 | 5 1 2 2 | 243 239 | 29642 | -0.012791 | | 2 2 2 2 | 2 2 2 2 | 240 240 | 28920 | -0.012480 | | 2 2 2 2 | 3 2 2 2 | 241 240 | 29160 | -0.022259 | | 2 2 2 2 | 4 2 2 2 | 242 240 | 29401 | 0.021580 | | 2 2 2 2 | 5 2 2 2 | 243 240 | 29643 | -0.014844 | | 2 2 2 2 | 7 2 2 2 | 245 240 | 30130 | 0.020950 | | 2 2 2 2 | 9 2 2 2 | 247 240 | 30621 | -0.008819 | | 2 2 2 2 | 5 4 2 2 | 243 242 | 29645 | -0.009519 | | 3 2 3 2 | 2 1 2 2 | 286 239 | 40994 | -0.024616 | | 3 2 3 2 | 1 2 2 2 | 285 240 | 40710 | 0.024616 | | 3 2 3 2 | 4 2 2 2 | 288 240 | 41568 | 0.010587 | | 3 2 3 2 | 2 4 2 2 | 286 242 | 40997 | -0.010587 | | 3 3 3 3 | 1 1 2 2 | 285 285 | 40755 | -0.012497 | | 3 3 3 3 | 2 1 2 2 | 286 285 | 41040 | -0.038704 | | 3 3 3 3 | 5 1 2 2 | 289 285 | 41901 | 0.012791 | | 3 3 3 3 | 2 2 2 2 | 286 286 | 41041 | 0.012480 | | 3 3 3 3 | 3 2 2 2 | 287 286 | 41327 | 0.022259 | | 3 3 3 3 | 4 2 2 2 | 288 286 | 41614 | -0.021580 | | 3 3 3 3 | 5 2 2 2 | 289 286 | 41902 | 0.014844 | | 3 3 3 3 | 7 2 2 2 | 291 286 | 42481 | -0.020950 | | 3 3 3 3 | 9 2 2 2 | 293 286 | 43064 | 0.008819 | | 3 3 3 3 | 5 4 2 2 | 289 288 | 41904 | 0.009519 | | 2 2 1 1 | 2 1 4 4 | 71 70 | 49833 | 0.008928 | | 2 2 1 1 | 2 2 5 4 | 94 71 | 51720 | 0.033564 | | 2 2 1 1 | 3 2 5 4 | 95 71 | 51814 | -0.010406 | | 2 2 1 1 | 5 2 5 4 | 97 71 | 52005 | 0.013028 | | 2 2 1 1 | 2 5 5 4 | 94 74 | 51723 | 0.009132 | | 2 2 1 1 | 3 2 5 5 | 95 94 | 51837 | 0.009931 | | 1 2 2 1 | 1 2 2 4 | 159 71 | 59910 | -0.014244 | | 1 2 2 1 | 2 2 2 4 | 160 71 | 60069 | 0.016822 | | 1 2 2 1 | 4 2 2 4 | 162 71 | 60390 | -0.009489 | | 1 2 2 1 | 5 2 2 4 | 163 71 | 60552 | -0.020198 | | 1 2 2 1 | 6 2 2 4 | 164 71 | 60715 | 0.013993 | | 1 2 2 1 | 10 2 2 4 | 168 71 | 61377 | -0.013092 | | 1 2 2 1 | 5 2 2 5 | 163 94 | 60575 | 0.009725 | | 1 2 2 1 | 1 3 2 5 | 159 95 | 59934 | -0.008941 | | 4 2 3 1 | 1 2 2 4 | 213 71 | 69927 | 0.034997 | | 4 2 3 1 | 2 2 2 4 | 214 71 | 70140 | -0.016577 | | 4 2 3 1 | 1 2 2 5 | 213 94 | 69950 | -0.010632 | | 4 2 3 1 | 3 2 2 5 | 215 94 | 70377 | -0.019410 | | 1 1 2 2 | 1 1 2 2 | 159 159 | 59998 | -0.013213 | | 1 1 2 2 | 4 1 2 2 | 162 159 | 60478 | -0.016523 | | 1 1 2 2 | 5 1 2 2 | 163 159 | 60640 | -0.019058 | | 1 1 2 2 | 5 2 2 2 | 163 160 | 60641 | 0.012411 | | 1 1 2 2 | 5 4 2 2 | 163 162 | 60643 | -0.011463 | | 1 1 2 2 | 9 5 2 2 | 167 163 | 61302 | 0.013012 | | 1 1 2 2 | 11 5 2 2 | 169 163 | 61637 | 0.021632 | | 4 4 3 3 | 3 1 2 2 | 215 213 | 70496 | -0.021524 | | 3 3 1 1 | 2 1 4 4 | 71 70 | 74809 | -0.008928 | | 3 3 1 1 | 2 2 5 4 | 94 71 | 76696 | -0.033564 | | 3 3 1 1 | 3 2 5 4 | 95 71 | 76790 | 0.010406 | | 3 3 1 1 | 5 2 5 4 | 97 71 | 76981 | -0.013028 | | 3 3 1 1 | 2 5 5 4 | 94 74 | 76699 | -0.009132 | | 3 3 1 1 | 3 2 5 5 | 95 94 | 76813 | -0.009931 | | 4 3 2 1 | 1 2 2 4 | 127 71 | 80326 | -0.034997 | | 4 3 2 1 | 2 2 2 4 | 128 71 | 80453 | 0.016577 | | 4 3 2 1 | 1 2 2 5 | 127 94 | 80349 | 0.010632 | | 4 3 2 1 | 3 2 2 5 | 129 94 | 80604 | 0.019410 | | 1 3 3 1 | 1 2 2 4 | 181 71 | 88615 | 0.014244 | | 1 3 3 1 | 2 2 2 4 | 182 71 | 88796 | -0.016822 | | 1 3 3 1 | 4 2 2 4 | 184 71 | 89161 | 0.009489 | | 1 3 3 1 | 5 2 2 4 | 185 71 | 89345 | -0.020198 | | 1 3 3 1 | 6 2 2 4 | 186 71 | 89530 | -0.013993 | | 1 3 3 1 | 10 2 2 4 | 190 71 | 90280 | -0.013092 | | 1 3 3 1 | 5 2 2 5 | 185 94 | 89368 | 0.009725 | | 1 3 3 1 | 1 3 2 5 | 181 95 | 88639 | 0.008941 | | 4 4 2 2 | 3 1 2 2 | 129 127 | 80637 | 0.021524 | | 1 1 3 3 | 1 1 2 2 | 181 181 | 88725 | 0.013213 | | 1 1 3 3 | 4 1 2 2 | 184 181 | 89271 | 0.016523 | | 1 1 3 3 | 5 1 2 2 | 185 181 | 89455 | -0.019058 | | 1 1 3 3 | 5 2 2 2 | 185 182 | 89456 | 0.012411 | | 1 1 3 3 | 5 4 2 2 | 185 184 | 89458 | -0.011463 | | 1 1 3 3 | 9 5 2 2 | 189 185 | 90205 | 0.013012 | | 1 1 3 3 | 11 5 2 2 | 191 185 | 90584 | -0.021632 | | 3 4 2 1 | 2 1 2 4 | 80 34 | 100424 | -0.022511 | | 3 4 2 1 | 2 2 2 4 | 80 35 | 100425 | 0.012418 | | 3 4 2 1 | 2 3 2 5 | 80 47 | 100437 | 0.012829 | | 2 4 3 1 | 2 1 2 4 | 126 34 | 105139 | 0.022511 | | 2 4 3 1 | 2 2 2 4 | 126 35 | 105140 | -0.012418 | | 2 4 3 1 | 2 3 2 5 | 126 47 | 105152 | -0.012829 | | 3 3 2 2 | 6 2 2 2 | 84 80 | 100796 | 0.016934 | | 2 3 3 2 | 2 1 2 2 | 126 79 | 105184 | 0.010015 | | 2 3 3 2 | 1 2 2 2 | 125 80 | 105060 | -0.010015 | | 2 3 3 2 | 6 2 2 2 | 130 80 | 105695 | 0.012391 | | 2 3 3 2 | 2 6 2 2 | 126 84 | 105189 | -0.012391 | | 2 2 3 3 | 6 2 2 2 | 130 126 | 105741 | -0.016934 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9726 Printed all single excitations greater than 0.195390 Printed all double excitations greater than 0.008538 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.505641 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.443403 12.065613 2 0.505696 13.760687 Converged root to diff. -0.000055 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -459.986487089581829 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.0656 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.6224 % Double Excitation Contribution : 5.3776 % ||T1||/||T2|| : 4.1947 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 173 | | 0.900086 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 5 5 | 173 173 | 15051 | -0.058131 | | 1 1 1 1 | 3 1 5 5 | 175 173 | 15398 | -0.061053 | | 1 1 1 1 | 4 1 5 5 | 176 173 | 15573 | -0.051722 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9055 Printed all single excitations greater than 0.194548 Printed all double excitations greater than 0.046379 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.7607 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.7306 % Double Excitation Contribution : 4.2694 % ||T1||/||T2|| : 4.7352 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 2 | 239 | | 0.679661 | | 3 3 | 1 2 | 285 | | -0.679661 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 1 1 2 2 | 239 239 | 28680 | 0.059010 | | 3 3 3 3 | 1 1 2 2 | 285 285 | 40755 | -0.059010 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9648 Printed all single excitations greater than 0.195684 Printed all double excitations greater than 0.041325 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.443403 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.443498 12.068191 Converged root to diff. -0.000095 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -460.048685165885786 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.0682 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.6482 % Double Excitation Contribution : 5.3518 % ||T1||/||T2|| : 4.2054 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 173 | | 0.900206 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 5 5 | 173 173 | 15051 | -0.057893 | | 1 1 1 1 | 3 1 5 5 | 175 173 | 15398 | -0.060866 | | 1 1 1 1 | 4 1 5 5 | 176 173 | 15573 | -0.051582 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9056 Printed all single excitations greater than 0.194575 Printed all double excitations greater than 0.046268 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 216523 Converging for 3 roots. Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 1 MULTIPLICITY 3 CC3 excitation energies with Omega= 0.495104 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3552215661 9.6660705159 2 0.4745171938 12.9122696760 3 0.4935078858 13.4290326898 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -460.136961474020268 @@ 1 2 -460.017665846313037 @@ 1 3 -459.998675154408602 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.6661 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9484 % Double Excitation Contribution (+/-): 0.2279 % / 0.8238 % ||T1||/||T2|| : 9.6999 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 173 | | 0.844022 | | 1 1 | 2 5 | 174 | | -0.352197 | | 1 1 | 3 5 | 175 | | 0.210879 | | 1 1 | 4 5 | 176 | | 0.301112 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 4 4 | 131 130 | (-) 8645 | -0.004337 | | 1 1 1 1 | 1 1 5 4 | 173 130 | (-) 15008 | 0.016010 | | 1 1 1 1 | 2 1 5 4 | 174 130 | (+) 15181 | -0.006397 | | 1 1 1 1 | 2 1 5 4 | 174 130 | (-) 15181 | -0.020232 | | 1 1 1 1 | 3 1 5 4 | 175 130 | (-) 15355 | 0.014068 | | 1 1 1 1 | 4 1 5 4 | 176 130 | (+) 15530 | 0.009032 | | 1 1 1 1 | 4 1 5 4 | 176 130 | (-) 15530 | 0.008722 | | 1 1 1 1 | 6 1 5 4 | 178 130 | (-) 15883 | -0.010473 | | 1 1 1 1 | 7 1 5 4 | 179 130 | (-) 16061 | 0.004154 | | 1 1 1 1 | 8 1 5 4 | 180 130 | (+) 16240 | 0.006876 | | 1 1 1 1 | 9 1 5 4 | 181 130 | (-) 16420 | -0.005314 | | 1 1 1 1 | 12 1 5 4 | 184 130 | (-) 16966 | 0.005197 | | 1 1 1 1 | 2 2 5 4 | 174 131 | (-) 15182 | 0.008641 | | 1 1 1 1 | 3 2 5 4 | 175 131 | (-) 15356 | -0.005951 | | 1 1 1 1 | 4 2 5 4 | 176 131 | (-) 15531 | -0.004452 | | 1 1 1 1 | 1 3 5 4 | 173 132 | (-) 15010 | -0.004514 | | 1 1 1 1 | 3 3 5 4 | 175 132 | (-) 15357 | 0.004349 | | 1 1 1 1 | 6 3 5 4 | 178 132 | (-) 15885 | -0.004278 | | 1 1 1 1 | 1 4 5 4 | 173 133 | (-) 15011 | 0.005968 | | 1 1 1 1 | 2 4 5 4 | 174 133 | (-) 15184 | -0.007956 | | 1 1 1 1 | 3 4 5 4 | 175 133 | (-) 15358 | 0.006202 | | 1 1 1 1 | 1 6 5 4 | 173 135 | (-) 15013 | 0.005609 | | 1 1 1 1 | 1 7 5 4 | 173 136 | (-) 15014 | -0.004637 | | 1 1 1 1 | 2 1 5 5 | 174 173 | (-) 15224 | -0.004743 | | 1 1 1 1 | 3 1 5 5 | 175 173 | (-) 15398 | -0.008318 | | 1 1 1 1 | 4 1 5 5 | 176 173 | (-) 15573 | -0.006394 | | 1 1 1 1 | 6 1 5 5 | 178 173 | (-) 15926 | 0.008097 | | 1 1 1 1 | 9 1 5 5 | 181 173 | (-) 16463 | -0.010857 | | 1 1 1 1 | 12 1 5 5 | 184 173 | (-) 17009 | -0.005853 | | 1 1 1 1 | 6 2 5 5 | 178 174 | (-) 15927 | -0.007687 | | 1 1 1 1 | 9 2 5 5 | 181 174 | (-) 16464 | 0.004654 | | 1 1 1 1 | 6 3 5 5 | 178 175 | (-) 15928 | 0.005642 | | 1 1 1 1 | 6 4 5 5 | 178 176 | (-) 15929 | 0.010099 | | 1 1 1 1 | 12 4 5 5 | 184 176 | (-) 17012 | -0.004302 | | 1 1 1 1 | 8 6 5 5 | 180 178 | (-) 16288 | -0.006518 | | 2 1 2 1 | 2 1 2 4 | 240 130 | (+) 28810 | 0.009155 | | 2 1 2 1 | 2 1 2 4 | 240 130 | (-) 28810 | 0.018604 | | 2 1 2 1 | 3 1 2 4 | 241 130 | (-) 29050 | -0.007631 | | 2 1 2 1 | 5 1 2 4 | 243 130 | (+) 29533 | 0.004216 | | 2 1 2 1 | 5 1 2 4 | 243 130 | (-) 29533 | 0.008816 | | 2 1 2 1 | 2 2 2 4 | 240 131 | (-) 28811 | -0.008148 | | 2 1 2 1 | 2 3 2 4 | 240 132 | (-) 28812 | 0.004301 | | 2 1 2 1 | 2 4 2 4 | 240 133 | (-) 28813 | 0.006556 | | 2 1 2 1 | 1 1 2 5 | 239 173 | (+) 28614 | 0.015081 | | 2 1 2 1 | 1 1 2 5 | 239 173 | (-) 28614 | 0.016194 | | 2 1 2 1 | 2 1 2 5 | 240 173 | (-) 28853 | -0.008111 | | 2 1 2 1 | 3 1 2 5 | 241 173 | (+) 29093 | -0.004308 | | 2 1 2 1 | 4 1 2 5 | 242 173 | (+) 29334 | 0.006232 | | 2 1 2 1 | 4 1 2 5 | 242 173 | (-) 29334 | 0.006797 | | 2 1 2 1 | 7 1 2 5 | 245 173 | (-) 30063 | -0.004182 | | 2 1 2 1 | 3 2 2 5 | 241 174 | (+) 29094 | 0.005429 | | 2 1 2 1 | 2 4 2 5 | 240 176 | (+) 28856 | -0.004249 | | 2 1 2 1 | 2 4 2 5 | 240 176 | (-) 28856 | -0.005918 | | 2 1 2 1 | 3 5 2 5 | 241 177 | (+) 29097 | -0.006061 | | 2 1 2 1 | 2 6 2 5 | 240 178 | (+) 28858 | -0.009111 | | 2 1 2 1 | 2 6 2 5 | 240 178 | (-) 28858 | -0.007557 | | 2 1 2 1 | 2 12 2 5 | 240 184 | (+) 28864 | 0.004103 | | 3 1 3 1 | 2 1 2 4 | 286 130 | (+) 40885 | 0.009155 | | 3 1 3 1 | 2 1 2 4 | 286 130 | (-) 40885 | 0.018604 | | 3 1 3 1 | 3 1 2 4 | 287 130 | (-) 41171 | -0.007631 | | 3 1 3 1 | 5 1 2 4 | 289 130 | (+) 41746 | 0.004216 | | 3 1 3 1 | 5 1 2 4 | 289 130 | (-) 41746 | 0.008816 | | 3 1 3 1 | 2 2 2 4 | 286 131 | (-) 40886 | -0.008148 | | 3 1 3 1 | 2 3 2 4 | 286 132 | (-) 40887 | 0.004301 | | 3 1 3 1 | 2 4 2 4 | 286 133 | (-) 40888 | 0.006556 | | 3 1 3 1 | 1 1 2 5 | 285 173 | (+) 40643 | 0.015081 | | 3 1 3 1 | 1 1 2 5 | 285 173 | (-) 40643 | 0.016194 | | 3 1 3 1 | 2 1 2 5 | 286 173 | (-) 40928 | -0.008111 | | 3 1 3 1 | 3 1 2 5 | 287 173 | (+) 41214 | -0.004308 | | 3 1 3 1 | 4 1 2 5 | 288 173 | (+) 41501 | 0.006232 | | 3 1 3 1 | 4 1 2 5 | 288 173 | (-) 41501 | 0.006797 | | 3 1 3 1 | 7 1 2 5 | 291 173 | (-) 42368 | -0.004182 | | 3 1 3 1 | 3 2 2 5 | 287 174 | (+) 41215 | 0.005429 | | 3 1 3 1 | 2 4 2 5 | 286 176 | (+) 40931 | -0.004249 | | 3 1 3 1 | 2 4 2 5 | 286 176 | (-) 40931 | -0.005918 | | 3 1 3 1 | 3 5 2 5 | 287 177 | (+) 41218 | 0.006061 | | 3 1 3 1 | 2 6 2 5 | 286 178 | (+) 40933 | -0.009111 | | 3 1 3 1 | 2 6 2 5 | 286 178 | (-) 40933 | -0.007557 | | 3 1 3 1 | 2 12 2 5 | 286 184 | (+) 40939 | 0.004103 | | 2 2 1 1 | 3 2 5 5 | 95 94 | (-) 51837 | 0.004868 | | 1 2 2 1 | 1 2 2 4 | 159 71 | (-) 59910 | -0.009078 | | 1 2 2 1 | 1 5 2 4 | 159 74 | (-) 59913 | -0.005621 | | 1 2 2 1 | 1 1 2 5 | 159 93 | (-) 59932 | -0.006259 | | 1 2 2 1 | 2 1 2 5 | 160 93 | (-) 60091 | 0.005069 | | 1 2 2 1 | 5 1 2 5 | 163 93 | (-) 60574 | -0.004751 | | 1 2 2 1 | 1 3 2 5 | 159 95 | (-) 59934 | -0.006153 | | 1 2 2 1 | 5 3 2 5 | 163 95 | (-) 60576 | 0.007415 | | 1 2 2 1 | 1 7 2 5 | 159 99 | (-) 59938 | 0.004714 | | 4 2 3 1 | 1 1 2 5 | 213 93 | (-) 69949 | 0.004751 | | 4 2 3 1 | 1 3 2 5 | 213 95 | (+) 69951 | -0.006061 | | 4 2 3 1 | 1 3 2 5 | 213 95 | (-) 69951 | -0.007415 | | 1 1 2 2 | 5 1 2 2 | 163 159 | (-) 60640 | 0.008962 | | 1 1 2 2 | 6 1 2 2 | 164 159 | (-) 60803 | -0.005028 | | 1 1 2 2 | 11 1 2 2 | 169 159 | (-) 61633 | 0.005037 | | 4 1 3 2 | 1 1 2 2 | 213 159 | (-) 70015 | -0.008962 | | 4 1 3 2 | 3 1 2 2 | 215 159 | (-) 70442 | -0.005037 | | 3 3 1 1 | 3 2 5 5 | 95 94 | (-) 76813 | 0.004868 | | 4 3 2 1 | 1 1 2 5 | 127 93 | (-) 80348 | 0.004751 | | 4 3 2 1 | 1 3 2 5 | 127 95 | (+) 80350 | -0.006061 | | 4 3 2 1 | 1 3 2 5 | 127 95 | (-) 80350 | -0.007415 | | 1 3 3 1 | 1 2 2 4 | 181 71 | (-) 88615 | -0.009078 | | 1 3 3 1 | 1 5 2 4 | 181 74 | (-) 88618 | -0.005621 | | 1 3 3 1 | 1 1 2 5 | 181 93 | (-) 88637 | -0.006259 | | 1 3 3 1 | 2 1 2 5 | 182 93 | (-) 88818 | 0.005069 | | 1 3 3 1 | 5 1 2 5 | 185 93 | (-) 89367 | 0.004751 | | 1 3 3 1 | 1 3 2 5 | 181 95 | (-) 88639 | -0.006153 | | 1 3 3 1 | 5 3 2 5 | 185 95 | (-) 89369 | -0.007415 | | 1 3 3 1 | 1 7 2 5 | 181 99 | (-) 88643 | 0.004714 | | 1 4 3 2 | 1 1 2 2 | 181 127 | (-) 88671 | 0.008962 | | 1 4 3 2 | 1 3 2 2 | 181 129 | (-) 88673 | 0.005037 | | 1 1 3 3 | 5 1 2 2 | 185 181 | (-) 89455 | -0.008962 | | 1 1 3 3 | 6 1 2 2 | 186 181 | (-) 89640 | -0.005028 | | 1 1 3 3 | 11 1 2 2 | 191 181 | (-) 90580 | -0.005037 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9892 Printed all single excitations greater than 0.198946 Printed all double excitations greater than 0.004102 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.9123 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9613 % Double Excitation Contribution (+/-): 0.3738 % / 0.6648 % ||T1||/||T2|| : 9.7610 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 2 | 239 | | 0.657794 | | 2 2 | 2 2 | 240 | | -0.207104 | | 3 3 | 1 2 | 285 | | 0.657794 | | 3 3 | 2 2 | 286 | | -0.207104 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 2 2 | 285 239 | (+) 40709 | 0.035661 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9759 Printed all single excitations greater than 0.198959 Printed all double excitations greater than 0.020383 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.4290 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7185 % Double Excitation Contribution (+/-): 0.2549 % / 1.0266 % ||T1||/||T2|| : 8.7769 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 2 | 239 | | -0.674760 | | 3 3 | 1 2 | 285 | | 0.674760 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 2 2 | 285 239 | (-) 40709 | -0.044393 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9553 Printed all single excitations greater than 0.198714 Printed all double excitations greater than 0.022641 Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.493508 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.355221 9.666056 2 0.474516 12.912249 3 0.493507 13.429008 Converged root to diff. 0.000001 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 3 -459.998676047953666 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.6661 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9484 % Double Excitation Contribution (+/-): 0.2279 % / 0.8238 % ||T1||/||T2|| : 9.6999 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 173 | | 0.844022 | | 1 1 | 2 5 | 174 | | -0.352197 | | 1 1 | 3 5 | 175 | | 0.210879 | | 1 1 | 4 5 | 176 | | 0.301112 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 4 4 | 131 130 | (-) 8645 | -0.004337 | | 1 1 1 1 | 1 1 5 4 | 173 130 | (-) 15008 | 0.016010 | | 1 1 1 1 | 2 1 5 4 | 174 130 | (+) 15181 | -0.006397 | | 1 1 1 1 | 2 1 5 4 | 174 130 | (-) 15181 | -0.020232 | | 1 1 1 1 | 3 1 5 4 | 175 130 | (-) 15355 | 0.014068 | | 1 1 1 1 | 4 1 5 4 | 176 130 | (+) 15530 | 0.009032 | | 1 1 1 1 | 4 1 5 4 | 176 130 | (-) 15530 | 0.008722 | | 1 1 1 1 | 6 1 5 4 | 178 130 | (-) 15883 | -0.010473 | | 1 1 1 1 | 7 1 5 4 | 179 130 | (-) 16061 | 0.004154 | | 1 1 1 1 | 8 1 5 4 | 180 130 | (+) 16240 | 0.006876 | | 1 1 1 1 | 9 1 5 4 | 181 130 | (-) 16420 | -0.005314 | | 1 1 1 1 | 12 1 5 4 | 184 130 | (-) 16966 | 0.005197 | | 1 1 1 1 | 2 2 5 4 | 174 131 | (-) 15182 | 0.008641 | | 1 1 1 1 | 3 2 5 4 | 175 131 | (-) 15356 | -0.005951 | | 1 1 1 1 | 4 2 5 4 | 176 131 | (-) 15531 | -0.004452 | | 1 1 1 1 | 1 3 5 4 | 173 132 | (-) 15010 | -0.004514 | | 1 1 1 1 | 3 3 5 4 | 175 132 | (-) 15357 | 0.004349 | | 1 1 1 1 | 6 3 5 4 | 178 132 | (-) 15885 | -0.004278 | | 1 1 1 1 | 1 4 5 4 | 173 133 | (-) 15011 | 0.005968 | | 1 1 1 1 | 2 4 5 4 | 174 133 | (-) 15184 | -0.007956 | | 1 1 1 1 | 3 4 5 4 | 175 133 | (-) 15358 | 0.006202 | | 1 1 1 1 | 1 6 5 4 | 173 135 | (-) 15013 | 0.005609 | | 1 1 1 1 | 1 7 5 4 | 173 136 | (-) 15014 | -0.004637 | | 1 1 1 1 | 2 1 5 5 | 174 173 | (-) 15224 | -0.004743 | | 1 1 1 1 | 3 1 5 5 | 175 173 | (-) 15398 | -0.008318 | | 1 1 1 1 | 4 1 5 5 | 176 173 | (-) 15573 | -0.006394 | | 1 1 1 1 | 6 1 5 5 | 178 173 | (-) 15926 | 0.008097 | | 1 1 1 1 | 9 1 5 5 | 181 173 | (-) 16463 | -0.010857 | | 1 1 1 1 | 12 1 5 5 | 184 173 | (-) 17009 | -0.005853 | | 1 1 1 1 | 6 2 5 5 | 178 174 | (-) 15927 | -0.007687 | | 1 1 1 1 | 9 2 5 5 | 181 174 | (-) 16464 | 0.004654 | | 1 1 1 1 | 6 3 5 5 | 178 175 | (-) 15928 | 0.005642 | | 1 1 1 1 | 6 4 5 5 | 178 176 | (-) 15929 | 0.010099 | | 1 1 1 1 | 12 4 5 5 | 184 176 | (-) 17012 | -0.004302 | | 1 1 1 1 | 8 6 5 5 | 180 178 | (-) 16288 | -0.006518 | | 2 1 2 1 | 2 1 2 4 | 240 130 | (+) 28810 | 0.009155 | | 2 1 2 1 | 2 1 2 4 | 240 130 | (-) 28810 | 0.018604 | | 2 1 2 1 | 3 1 2 4 | 241 130 | (-) 29050 | -0.007631 | | 2 1 2 1 | 5 1 2 4 | 243 130 | (+) 29533 | 0.004216 | | 2 1 2 1 | 5 1 2 4 | 243 130 | (-) 29533 | 0.008816 | | 2 1 2 1 | 2 2 2 4 | 240 131 | (-) 28811 | -0.008148 | | 2 1 2 1 | 2 3 2 4 | 240 132 | (-) 28812 | 0.004301 | | 2 1 2 1 | 2 4 2 4 | 240 133 | (-) 28813 | 0.006556 | | 2 1 2 1 | 1 1 2 5 | 239 173 | (+) 28614 | 0.015081 | | 2 1 2 1 | 1 1 2 5 | 239 173 | (-) 28614 | 0.016194 | | 2 1 2 1 | 2 1 2 5 | 240 173 | (-) 28853 | -0.008111 | | 2 1 2 1 | 3 1 2 5 | 241 173 | (+) 29093 | -0.004308 | | 2 1 2 1 | 4 1 2 5 | 242 173 | (+) 29334 | 0.006232 | | 2 1 2 1 | 4 1 2 5 | 242 173 | (-) 29334 | 0.006797 | | 2 1 2 1 | 7 1 2 5 | 245 173 | (-) 30063 | -0.004182 | | 2 1 2 1 | 3 2 2 5 | 241 174 | (+) 29094 | 0.005429 | | 2 1 2 1 | 2 4 2 5 | 240 176 | (+) 28856 | -0.004249 | | 2 1 2 1 | 2 4 2 5 | 240 176 | (-) 28856 | -0.005918 | | 2 1 2 1 | 3 5 2 5 | 241 177 | (+) 29097 | -0.006061 | | 2 1 2 1 | 2 6 2 5 | 240 178 | (+) 28858 | -0.009111 | | 2 1 2 1 | 2 6 2 5 | 240 178 | (-) 28858 | -0.007557 | | 2 1 2 1 | 2 12 2 5 | 240 184 | (+) 28864 | 0.004103 | | 3 1 3 1 | 2 1 2 4 | 286 130 | (+) 40885 | 0.009155 | | 3 1 3 1 | 2 1 2 4 | 286 130 | (-) 40885 | 0.018604 | | 3 1 3 1 | 3 1 2 4 | 287 130 | (-) 41171 | -0.007631 | | 3 1 3 1 | 5 1 2 4 | 289 130 | (+) 41746 | 0.004216 | | 3 1 3 1 | 5 1 2 4 | 289 130 | (-) 41746 | 0.008816 | | 3 1 3 1 | 2 2 2 4 | 286 131 | (-) 40886 | -0.008148 | | 3 1 3 1 | 2 3 2 4 | 286 132 | (-) 40887 | 0.004301 | | 3 1 3 1 | 2 4 2 4 | 286 133 | (-) 40888 | 0.006556 | | 3 1 3 1 | 1 1 2 5 | 285 173 | (+) 40643 | 0.015081 | | 3 1 3 1 | 1 1 2 5 | 285 173 | (-) 40643 | 0.016194 | | 3 1 3 1 | 2 1 2 5 | 286 173 | (-) 40928 | -0.008111 | | 3 1 3 1 | 3 1 2 5 | 287 173 | (+) 41214 | -0.004308 | | 3 1 3 1 | 4 1 2 5 | 288 173 | (+) 41501 | 0.006232 | | 3 1 3 1 | 4 1 2 5 | 288 173 | (-) 41501 | 0.006797 | | 3 1 3 1 | 7 1 2 5 | 291 173 | (-) 42368 | -0.004182 | | 3 1 3 1 | 3 2 2 5 | 287 174 | (+) 41215 | 0.005429 | | 3 1 3 1 | 2 4 2 5 | 286 176 | (+) 40931 | -0.004249 | | 3 1 3 1 | 2 4 2 5 | 286 176 | (-) 40931 | -0.005918 | | 3 1 3 1 | 3 5 2 5 | 287 177 | (+) 41218 | 0.006061 | | 3 1 3 1 | 2 6 2 5 | 286 178 | (+) 40933 | -0.009111 | | 3 1 3 1 | 2 6 2 5 | 286 178 | (-) 40933 | -0.007557 | | 3 1 3 1 | 2 12 2 5 | 286 184 | (+) 40939 | 0.004103 | | 2 2 1 1 | 3 2 5 5 | 95 94 | (-) 51837 | 0.004868 | | 1 2 2 1 | 1 2 2 4 | 159 71 | (-) 59910 | -0.009078 | | 1 2 2 1 | 1 5 2 4 | 159 74 | (-) 59913 | -0.005621 | | 1 2 2 1 | 1 1 2 5 | 159 93 | (-) 59932 | -0.006259 | | 1 2 2 1 | 2 1 2 5 | 160 93 | (-) 60091 | 0.005069 | | 1 2 2 1 | 5 1 2 5 | 163 93 | (-) 60574 | -0.004751 | | 1 2 2 1 | 1 3 2 5 | 159 95 | (-) 59934 | -0.006153 | | 1 2 2 1 | 5 3 2 5 | 163 95 | (-) 60576 | 0.007415 | | 1 2 2 1 | 1 7 2 5 | 159 99 | (-) 59938 | 0.004714 | | 4 2 3 1 | 1 1 2 5 | 213 93 | (-) 69949 | 0.004751 | | 4 2 3 1 | 1 3 2 5 | 213 95 | (+) 69951 | -0.006061 | | 4 2 3 1 | 1 3 2 5 | 213 95 | (-) 69951 | -0.007415 | | 1 1 2 2 | 5 1 2 2 | 163 159 | (-) 60640 | 0.008962 | | 1 1 2 2 | 6 1 2 2 | 164 159 | (-) 60803 | -0.005028 | | 1 1 2 2 | 11 1 2 2 | 169 159 | (-) 61633 | 0.005037 | | 4 1 3 2 | 1 1 2 2 | 213 159 | (-) 70015 | -0.008962 | | 4 1 3 2 | 3 1 2 2 | 215 159 | (-) 70442 | -0.005037 | | 3 3 1 1 | 3 2 5 5 | 95 94 | (-) 76813 | 0.004868 | | 4 3 2 1 | 1 1 2 5 | 127 93 | (-) 80348 | 0.004751 | | 4 3 2 1 | 1 3 2 5 | 127 95 | (+) 80350 | -0.006061 | | 4 3 2 1 | 1 3 2 5 | 127 95 | (-) 80350 | -0.007415 | | 1 3 3 1 | 1 2 2 4 | 181 71 | (-) 88615 | -0.009078 | | 1 3 3 1 | 1 5 2 4 | 181 74 | (-) 88618 | -0.005621 | | 1 3 3 1 | 1 1 2 5 | 181 93 | (-) 88637 | -0.006259 | | 1 3 3 1 | 2 1 2 5 | 182 93 | (-) 88818 | 0.005069 | | 1 3 3 1 | 5 1 2 5 | 185 93 | (-) 89367 | 0.004751 | | 1 3 3 1 | 1 3 2 5 | 181 95 | (-) 88639 | -0.006153 | | 1 3 3 1 | 5 3 2 5 | 185 95 | (-) 89369 | -0.007415 | | 1 3 3 1 | 1 7 2 5 | 181 99 | (-) 88643 | 0.004714 | | 1 4 3 2 | 1 1 2 2 | 181 127 | (-) 88671 | 0.008962 | | 1 4 3 2 | 1 3 2 2 | 181 129 | (-) 88673 | 0.005037 | | 1 1 3 3 | 5 1 2 2 | 185 181 | (-) 89455 | -0.008962 | | 1 1 3 3 | 6 1 2 2 | 186 181 | (-) 89640 | -0.005028 | | 1 1 3 3 | 11 1 2 2 | 191 181 | (-) 90580 | -0.005037 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9892 Printed all single excitations greater than 0.198946 Printed all double excitations greater than 0.004102 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.9122 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9613 % Double Excitation Contribution (+/-): 0.3738 % / 0.6648 % ||T1||/||T2|| : 9.7610 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 2 | 239 | | 0.657794 | | 2 2 | 2 2 | 240 | | -0.207104 | | 3 3 | 1 2 | 285 | | 0.657794 | | 3 3 | 2 2 | 286 | | -0.207104 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 2 2 | 285 239 | (+) 40709 | 0.035661 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9759 Printed all single excitations greater than 0.198959 Printed all double excitations greater than 0.020383 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.4290 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7185 % Double Excitation Contribution (+/-): 0.2549 % / 1.0266 % ||T1||/||T2|| : 8.7769 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 2 | 239 | | -0.674760 | | 3 3 | 1 2 | 285 | | 0.674760 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 2 2 | 285 239 | (-) 40709 | -0.044393 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9553 Printed all single excitations greater than 0.198714 Printed all double excitations greater than 0.022641 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= 0.474516 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.355215 9.665890 2 0.474530 12.912622 Converged root to diff. -0.000014 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -460.017652906219837 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.6659 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9484 % Double Excitation Contribution (+/-): 0.2279 % / 0.8237 % ||T1||/||T2|| : 9.6999 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 173 | | 0.844022 | | 1 1 | 2 5 | 174 | | -0.352197 | | 1 1 | 3 5 | 175 | | 0.210880 | | 1 1 | 4 5 | 176 | | 0.301112 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 4 4 | 131 130 | (-) 8645 | -0.004337 | | 1 1 1 1 | 1 1 5 4 | 173 130 | (-) 15008 | 0.016010 | | 1 1 1 1 | 2 1 5 4 | 174 130 | (+) 15181 | -0.006397 | | 1 1 1 1 | 2 1 5 4 | 174 130 | (-) 15181 | -0.020232 | | 1 1 1 1 | 3 1 5 4 | 175 130 | (-) 15355 | 0.014068 | | 1 1 1 1 | 4 1 5 4 | 176 130 | (+) 15530 | 0.009032 | | 1 1 1 1 | 4 1 5 4 | 176 130 | (-) 15530 | 0.008722 | | 1 1 1 1 | 6 1 5 4 | 178 130 | (-) 15883 | -0.010473 | | 1 1 1 1 | 7 1 5 4 | 179 130 | (-) 16061 | 0.004154 | | 1 1 1 1 | 8 1 5 4 | 180 130 | (+) 16240 | 0.006876 | | 1 1 1 1 | 9 1 5 4 | 181 130 | (-) 16420 | -0.005314 | | 1 1 1 1 | 12 1 5 4 | 184 130 | (-) 16966 | 0.005197 | | 1 1 1 1 | 2 2 5 4 | 174 131 | (-) 15182 | 0.008641 | | 1 1 1 1 | 3 2 5 4 | 175 131 | (-) 15356 | -0.005951 | | 1 1 1 1 | 4 2 5 4 | 176 131 | (-) 15531 | -0.004452 | | 1 1 1 1 | 1 3 5 4 | 173 132 | (-) 15010 | -0.004514 | | 1 1 1 1 | 3 3 5 4 | 175 132 | (-) 15357 | 0.004349 | | 1 1 1 1 | 6 3 5 4 | 178 132 | (-) 15885 | -0.004278 | | 1 1 1 1 | 1 4 5 4 | 173 133 | (-) 15011 | 0.005968 | | 1 1 1 1 | 2 4 5 4 | 174 133 | (-) 15184 | -0.007956 | | 1 1 1 1 | 3 4 5 4 | 175 133 | (-) 15358 | 0.006202 | | 1 1 1 1 | 1 6 5 4 | 173 135 | (-) 15013 | 0.005609 | | 1 1 1 1 | 1 7 5 4 | 173 136 | (-) 15014 | -0.004636 | | 1 1 1 1 | 2 1 5 5 | 174 173 | (-) 15224 | -0.004743 | | 1 1 1 1 | 3 1 5 5 | 175 173 | (-) 15398 | -0.008318 | | 1 1 1 1 | 4 1 5 5 | 176 173 | (-) 15573 | -0.006394 | | 1 1 1 1 | 6 1 5 5 | 178 173 | (-) 15926 | 0.008097 | | 1 1 1 1 | 9 1 5 5 | 181 173 | (-) 16463 | -0.010857 | | 1 1 1 1 | 12 1 5 5 | 184 173 | (-) 17009 | -0.005853 | | 1 1 1 1 | 6 2 5 5 | 178 174 | (-) 15927 | -0.007687 | | 1 1 1 1 | 9 2 5 5 | 181 174 | (-) 16464 | 0.004654 | | 1 1 1 1 | 6 3 5 5 | 178 175 | (-) 15928 | 0.005642 | | 1 1 1 1 | 6 4 5 5 | 178 176 | (-) 15929 | 0.010099 | | 1 1 1 1 | 12 4 5 5 | 184 176 | (-) 17012 | -0.004302 | | 1 1 1 1 | 8 6 5 5 | 180 178 | (-) 16288 | -0.006518 | | 2 1 2 1 | 2 1 2 4 | 240 130 | (+) 28810 | 0.009155 | | 2 1 2 1 | 2 1 2 4 | 240 130 | (-) 28810 | 0.018604 | | 2 1 2 1 | 3 1 2 4 | 241 130 | (-) 29050 | -0.007631 | | 2 1 2 1 | 5 1 2 4 | 243 130 | (+) 29533 | 0.004216 | | 2 1 2 1 | 5 1 2 4 | 243 130 | (-) 29533 | 0.008816 | | 2 1 2 1 | 2 2 2 4 | 240 131 | (-) 28811 | -0.008148 | | 2 1 2 1 | 2 3 2 4 | 240 132 | (-) 28812 | 0.004301 | | 2 1 2 1 | 2 4 2 4 | 240 133 | (-) 28813 | 0.006556 | | 2 1 2 1 | 1 1 2 5 | 239 173 | (+) 28614 | 0.015081 | | 2 1 2 1 | 1 1 2 5 | 239 173 | (-) 28614 | 0.016194 | | 2 1 2 1 | 2 1 2 5 | 240 173 | (-) 28853 | -0.008111 | | 2 1 2 1 | 3 1 2 5 | 241 173 | (+) 29093 | -0.004308 | | 2 1 2 1 | 4 1 2 5 | 242 173 | (+) 29334 | 0.006232 | | 2 1 2 1 | 4 1 2 5 | 242 173 | (-) 29334 | 0.006797 | | 2 1 2 1 | 7 1 2 5 | 245 173 | (-) 30063 | -0.004182 | | 2 1 2 1 | 3 2 2 5 | 241 174 | (+) 29094 | 0.005429 | | 2 1 2 1 | 2 4 2 5 | 240 176 | (+) 28856 | -0.004249 | | 2 1 2 1 | 2 4 2 5 | 240 176 | (-) 28856 | -0.005918 | | 2 1 2 1 | 3 5 2 5 | 241 177 | (+) 29097 | -0.006061 | | 2 1 2 1 | 2 6 2 5 | 240 178 | (+) 28858 | -0.009111 | | 2 1 2 1 | 2 6 2 5 | 240 178 | (-) 28858 | -0.007557 | | 2 1 2 1 | 2 12 2 5 | 240 184 | (+) 28864 | 0.004103 | | 3 1 3 1 | 2 1 2 4 | 286 130 | (+) 40885 | 0.009155 | | 3 1 3 1 | 2 1 2 4 | 286 130 | (-) 40885 | 0.018604 | | 3 1 3 1 | 3 1 2 4 | 287 130 | (-) 41171 | -0.007631 | | 3 1 3 1 | 5 1 2 4 | 289 130 | (+) 41746 | 0.004216 | | 3 1 3 1 | 5 1 2 4 | 289 130 | (-) 41746 | 0.008816 | | 3 1 3 1 | 2 2 2 4 | 286 131 | (-) 40886 | -0.008148 | | 3 1 3 1 | 2 3 2 4 | 286 132 | (-) 40887 | 0.004301 | | 3 1 3 1 | 2 4 2 4 | 286 133 | (-) 40888 | 0.006556 | | 3 1 3 1 | 1 1 2 5 | 285 173 | (+) 40643 | 0.015081 | | 3 1 3 1 | 1 1 2 5 | 285 173 | (-) 40643 | 0.016194 | | 3 1 3 1 | 2 1 2 5 | 286 173 | (-) 40928 | -0.008111 | | 3 1 3 1 | 3 1 2 5 | 287 173 | (+) 41214 | -0.004308 | | 3 1 3 1 | 4 1 2 5 | 288 173 | (+) 41501 | 0.006232 | | 3 1 3 1 | 4 1 2 5 | 288 173 | (-) 41501 | 0.006797 | | 3 1 3 1 | 7 1 2 5 | 291 173 | (-) 42368 | -0.004182 | | 3 1 3 1 | 3 2 2 5 | 287 174 | (+) 41215 | 0.005429 | | 3 1 3 1 | 2 4 2 5 | 286 176 | (+) 40931 | -0.004249 | | 3 1 3 1 | 2 4 2 5 | 286 176 | (-) 40931 | -0.005918 | | 3 1 3 1 | 3 5 2 5 | 287 177 | (+) 41218 | 0.006061 | | 3 1 3 1 | 2 6 2 5 | 286 178 | (+) 40933 | -0.009111 | | 3 1 3 1 | 2 6 2 5 | 286 178 | (-) 40933 | -0.007557 | | 3 1 3 1 | 2 12 2 5 | 286 184 | (+) 40939 | 0.004103 | | 2 2 1 1 | 3 2 5 5 | 95 94 | (-) 51837 | 0.004868 | | 1 2 2 1 | 1 2 2 4 | 159 71 | (-) 59910 | -0.009078 | | 1 2 2 1 | 1 5 2 4 | 159 74 | (-) 59913 | -0.005621 | | 1 2 2 1 | 1 1 2 5 | 159 93 | (-) 59932 | -0.006259 | | 1 2 2 1 | 2 1 2 5 | 160 93 | (-) 60091 | 0.005069 | | 1 2 2 1 | 5 1 2 5 | 163 93 | (-) 60574 | -0.004751 | | 1 2 2 1 | 1 3 2 5 | 159 95 | (-) 59934 | -0.006152 | | 1 2 2 1 | 5 3 2 5 | 163 95 | (-) 60576 | 0.007415 | | 1 2 2 1 | 1 7 2 5 | 159 99 | (-) 59938 | 0.004714 | | 4 2 3 1 | 1 1 2 5 | 213 93 | (-) 69949 | 0.004751 | | 4 2 3 1 | 1 3 2 5 | 213 95 | (+) 69951 | -0.006061 | | 4 2 3 1 | 1 3 2 5 | 213 95 | (-) 69951 | -0.007415 | | 1 1 2 2 | 5 1 2 2 | 163 159 | (-) 60640 | 0.008962 | | 1 1 2 2 | 6 1 2 2 | 164 159 | (-) 60803 | -0.005028 | | 1 1 2 2 | 11 1 2 2 | 169 159 | (-) 61633 | 0.005037 | | 4 1 3 2 | 1 1 2 2 | 213 159 | (-) 70015 | -0.008962 | | 4 1 3 2 | 3 1 2 2 | 215 159 | (-) 70442 | -0.005037 | | 3 3 1 1 | 3 2 5 5 | 95 94 | (-) 76813 | 0.004868 | | 4 3 2 1 | 1 1 2 5 | 127 93 | (-) 80348 | 0.004751 | | 4 3 2 1 | 1 3 2 5 | 127 95 | (+) 80350 | -0.006061 | | 4 3 2 1 | 1 3 2 5 | 127 95 | (-) 80350 | -0.007415 | | 1 3 3 1 | 1 2 2 4 | 181 71 | (-) 88615 | -0.009078 | | 1 3 3 1 | 1 5 2 4 | 181 74 | (-) 88618 | -0.005621 | | 1 3 3 1 | 1 1 2 5 | 181 93 | (-) 88637 | -0.006259 | | 1 3 3 1 | 2 1 2 5 | 182 93 | (-) 88818 | 0.005069 | | 1 3 3 1 | 5 1 2 5 | 185 93 | (-) 89367 | 0.004751 | | 1 3 3 1 | 1 3 2 5 | 181 95 | (-) 88639 | -0.006152 | | 1 3 3 1 | 5 3 2 5 | 185 95 | (-) 89369 | -0.007415 | | 1 3 3 1 | 1 7 2 5 | 181 99 | (-) 88643 | 0.004714 | | 1 4 3 2 | 1 1 2 2 | 181 127 | (-) 88671 | 0.008962 | | 1 4 3 2 | 1 3 2 2 | 181 129 | (-) 88673 | 0.005037 | | 1 1 3 3 | 5 1 2 2 | 185 181 | (-) 89455 | -0.008962 | | 1 1 3 3 | 6 1 2 2 | 186 181 | (-) 89640 | -0.005028 | | 1 1 3 3 | 11 1 2 2 | 191 181 | (-) 90580 | -0.005037 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9892 Printed all single excitations greater than 0.198946 Printed all double excitations greater than 0.004102 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.9126 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9627 % Double Excitation Contribution (+/-): 0.3732 % / 0.6642 % ||T1||/||T2|| : 9.7673 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 2 | 239 | | 0.657801 | | 2 2 | 2 2 | 240 | | -0.207107 | | 3 3 | 1 2 | 285 | | 0.657801 | | 3 3 | 2 2 | 286 | | -0.207107 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 2 2 | 285 239 | (+) 40709 | 0.035612 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9759 Printed all single excitations greater than 0.198960 Printed all double excitations greater than 0.020370 Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.355215 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.355332 9.669063 Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.355332 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.355332 9.669063 Converged root to diff. -0.000000 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -460.136851486544003 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.6691 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9573 % Double Excitation Contribution (+/-): 0.2257 % / 0.8170 % ||T1||/||T2|| : 9.7417 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 173 | | 0.844082 | | 1 1 | 2 5 | 174 | | -0.352173 | | 1 1 | 3 5 | 175 | | 0.210860 | | 1 1 | 4 5 | 176 | | 0.301124 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 4 4 | 131 130 | (-) 8645 | -0.004334 | | 1 1 1 1 | 1 1 5 4 | 173 130 | (-) 15008 | 0.015908 | | 1 1 1 1 | 2 1 5 4 | 174 130 | (+) 15181 | -0.006368 | | 1 1 1 1 | 2 1 5 4 | 174 130 | (-) 15181 | -0.020137 | | 1 1 1 1 | 3 1 5 4 | 175 130 | (-) 15355 | 0.014001 | | 1 1 1 1 | 4 1 5 4 | 176 130 | (+) 15530 | 0.008999 | | 1 1 1 1 | 4 1 5 4 | 176 130 | (-) 15530 | 0.008679 | | 1 1 1 1 | 6 1 5 4 | 178 130 | (-) 15883 | -0.010454 | | 1 1 1 1 | 7 1 5 4 | 179 130 | (-) 16061 | 0.004146 | | 1 1 1 1 | 8 1 5 4 | 180 130 | (+) 16240 | 0.006864 | | 1 1 1 1 | 9 1 5 4 | 181 130 | (-) 16420 | -0.005306 | | 1 1 1 1 | 12 1 5 4 | 184 130 | (-) 16966 | 0.005196 | | 1 1 1 1 | 2 2 5 4 | 174 131 | (-) 15182 | 0.008608 | | 1 1 1 1 | 3 2 5 4 | 175 131 | (-) 15356 | -0.005930 | | 1 1 1 1 | 4 2 5 4 | 176 131 | (-) 15531 | -0.004439 | | 1 1 1 1 | 1 3 5 4 | 173 132 | (-) 15010 | -0.004500 | | 1 1 1 1 | 3 3 5 4 | 175 132 | (-) 15357 | 0.004333 | | 1 1 1 1 | 6 3 5 4 | 178 132 | (-) 15885 | -0.004269 | | 1 1 1 1 | 1 4 5 4 | 173 133 | (-) 15011 | 0.005954 | | 1 1 1 1 | 2 4 5 4 | 174 133 | (-) 15184 | -0.007929 | | 1 1 1 1 | 3 4 5 4 | 175 133 | (-) 15358 | 0.006182 | | 1 1 1 1 | 1 6 5 4 | 173 135 | (-) 15013 | 0.005587 | | 1 1 1 1 | 1 7 5 4 | 173 136 | (-) 15014 | -0.004634 | | 1 1 1 1 | 2 1 5 5 | 174 173 | (-) 15224 | -0.004725 | | 1 1 1 1 | 3 1 5 5 | 175 173 | (-) 15398 | -0.008271 | | 1 1 1 1 | 4 1 5 5 | 176 173 | (-) 15573 | -0.006365 | | 1 1 1 1 | 6 1 5 5 | 178 173 | (-) 15926 | 0.008062 | | 1 1 1 1 | 9 1 5 5 | 181 173 | (-) 16463 | -0.010840 | | 1 1 1 1 | 12 1 5 5 | 184 173 | (-) 17009 | -0.005841 | | 1 1 1 1 | 6 2 5 5 | 178 174 | (-) 15927 | -0.007663 | | 1 1 1 1 | 9 2 5 5 | 181 174 | (-) 16464 | 0.004648 | | 1 1 1 1 | 6 3 5 5 | 178 175 | (-) 15928 | 0.005623 | | 1 1 1 1 | 6 4 5 5 | 178 176 | (-) 15929 | 0.010074 | | 1 1 1 1 | 12 4 5 5 | 184 176 | (-) 17012 | -0.004298 | | 1 1 1 1 | 8 6 5 5 | 180 178 | (-) 16288 | -0.006508 | | 2 1 2 1 | 2 1 2 4 | 240 130 | (+) 28810 | 0.009109 | | 2 1 2 1 | 2 1 2 4 | 240 130 | (-) 28810 | 0.018516 | | 2 1 2 1 | 3 1 2 4 | 241 130 | (-) 29050 | -0.007623 | | 2 1 2 1 | 5 1 2 4 | 243 130 | (+) 29533 | 0.004217 | | 2 1 2 1 | 5 1 2 4 | 243 130 | (-) 29533 | 0.008805 | | 2 1 2 1 | 2 2 2 4 | 240 131 | (-) 28811 | -0.008120 | | 2 1 2 1 | 2 3 2 4 | 240 132 | (-) 28812 | 0.004285 | | 2 1 2 1 | 2 4 2 4 | 240 133 | (-) 28813 | 0.006530 | | 2 1 2 1 | 1 1 2 5 | 239 173 | (+) 28614 | 0.014911 | | 2 1 2 1 | 1 1 2 5 | 239 173 | (-) 28614 | 0.016029 | | 2 1 2 1 | 2 1 2 5 | 240 173 | (-) 28853 | -0.008036 | | 2 1 2 1 | 3 1 2 5 | 241 173 | (+) 29093 | -0.004290 | | 2 1 2 1 | 4 1 2 5 | 242 173 | (+) 29334 | 0.006213 | | 2 1 2 1 | 4 1 2 5 | 242 173 | (-) 29334 | 0.006776 | | 2 1 2 1 | 7 1 2 5 | 245 173 | (-) 30063 | -0.004179 | | 2 1 2 1 | 3 2 2 5 | 241 174 | (+) 29094 | 0.005408 | | 2 1 2 1 | 2 4 2 5 | 240 176 | (+) 28856 | -0.004222 | | 2 1 2 1 | 2 4 2 5 | 240 176 | (-) 28856 | -0.005881 | | 2 1 2 1 | 3 5 2 5 | 241 177 | (+) 29097 | -0.006042 | | 2 1 2 1 | 2 6 2 5 | 240 178 | (+) 28858 | -0.009075 | | 2 1 2 1 | 2 6 2 5 | 240 178 | (-) 28858 | -0.007522 | | 2 1 2 1 | 2 12 2 5 | 240 184 | (+) 28864 | 0.004096 | | 3 1 3 1 | 2 1 2 4 | 286 130 | (+) 40885 | 0.009109 | | 3 1 3 1 | 2 1 2 4 | 286 130 | (-) 40885 | 0.018516 | | 3 1 3 1 | 3 1 2 4 | 287 130 | (-) 41171 | -0.007623 | | 3 1 3 1 | 5 1 2 4 | 289 130 | (+) 41746 | 0.004217 | | 3 1 3 1 | 5 1 2 4 | 289 130 | (-) 41746 | 0.008805 | | 3 1 3 1 | 2 2 2 4 | 286 131 | (-) 40886 | -0.008120 | | 3 1 3 1 | 2 3 2 4 | 286 132 | (-) 40887 | 0.004285 | | 3 1 3 1 | 2 4 2 4 | 286 133 | (-) 40888 | 0.006530 | | 3 1 3 1 | 1 1 2 5 | 285 173 | (+) 40643 | 0.014911 | | 3 1 3 1 | 1 1 2 5 | 285 173 | (-) 40643 | 0.016029 | | 3 1 3 1 | 2 1 2 5 | 286 173 | (-) 40928 | -0.008036 | | 3 1 3 1 | 3 1 2 5 | 287 173 | (+) 41214 | -0.004290 | | 3 1 3 1 | 4 1 2 5 | 288 173 | (+) 41501 | 0.006213 | | 3 1 3 1 | 4 1 2 5 | 288 173 | (-) 41501 | 0.006776 | | 3 1 3 1 | 7 1 2 5 | 291 173 | (-) 42368 | -0.004179 | | 3 1 3 1 | 3 2 2 5 | 287 174 | (+) 41215 | 0.005408 | | 3 1 3 1 | 2 4 2 5 | 286 176 | (+) 40931 | -0.004222 | | 3 1 3 1 | 2 4 2 5 | 286 176 | (-) 40931 | -0.005881 | | 3 1 3 1 | 3 5 2 5 | 287 177 | (+) 41218 | 0.006042 | | 3 1 3 1 | 2 6 2 5 | 286 178 | (+) 40933 | -0.009075 | | 3 1 3 1 | 2 6 2 5 | 286 178 | (-) 40933 | -0.007522 | | 3 1 3 1 | 2 12 2 5 | 286 184 | (+) 40939 | 0.004096 | | 2 2 1 1 | 3 2 5 5 | 95 94 | (-) 51837 | 0.004859 | | 1 2 2 1 | 1 2 2 4 | 159 71 | (-) 59910 | -0.009041 | | 1 2 2 1 | 1 5 2 4 | 159 74 | (-) 59913 | -0.005612 | | 1 2 2 1 | 1 1 2 5 | 159 93 | (-) 59932 | -0.006202 | | 1 2 2 1 | 2 1 2 5 | 160 93 | (-) 60091 | 0.005030 | | 1 2 2 1 | 5 1 2 5 | 163 93 | (-) 60574 | -0.004731 | | 1 2 2 1 | 1 3 2 5 | 159 95 | (-) 59934 | -0.006140 | | 1 2 2 1 | 5 3 2 5 | 163 95 | (-) 60576 | 0.007392 | | 1 2 2 1 | 1 7 2 5 | 159 99 | (-) 59938 | 0.004711 | | 4 2 3 1 | 1 1 2 5 | 213 93 | (-) 69949 | 0.004731 | | 4 2 3 1 | 1 3 2 5 | 213 95 | (+) 69951 | -0.006042 | | 4 2 3 1 | 1 3 2 5 | 213 95 | (-) 69951 | -0.007392 | | 1 1 2 2 | 5 1 2 2 | 163 159 | (-) 60640 | 0.008864 | | 1 1 2 2 | 6 1 2 2 | 164 159 | (-) 60803 | -0.004986 | | 1 1 2 2 | 11 1 2 2 | 169 159 | (-) 61633 | 0.005032 | | 4 1 3 2 | 1 1 2 2 | 213 159 | (-) 70015 | -0.008864 | | 4 1 3 2 | 3 1 2 2 | 215 159 | (-) 70442 | -0.005032 | | 3 3 1 1 | 3 2 5 5 | 95 94 | (-) 76813 | 0.004859 | | 4 3 2 1 | 1 1 2 5 | 127 93 | (-) 80348 | 0.004731 | | 4 3 2 1 | 1 3 2 5 | 127 95 | (+) 80350 | -0.006042 | | 4 3 2 1 | 1 3 2 5 | 127 95 | (-) 80350 | -0.007392 | | 1 3 3 1 | 1 2 2 4 | 181 71 | (-) 88615 | -0.009041 | | 1 3 3 1 | 1 5 2 4 | 181 74 | (-) 88618 | -0.005612 | | 1 3 3 1 | 1 1 2 5 | 181 93 | (-) 88637 | -0.006202 | | 1 3 3 1 | 2 1 2 5 | 182 93 | (-) 88818 | 0.005030 | | 1 3 3 1 | 5 1 2 5 | 185 93 | (-) 89367 | 0.004731 | | 1 3 3 1 | 1 3 2 5 | 181 95 | (-) 88639 | -0.006140 | | 1 3 3 1 | 5 3 2 5 | 185 95 | (-) 89369 | -0.007392 | | 1 3 3 1 | 1 7 2 5 | 181 99 | (-) 88643 | 0.004711 | | 1 4 3 2 | 1 1 2 2 | 181 127 | (-) 88671 | 0.008864 | | 1 4 3 2 | 1 3 2 2 | 181 129 | (-) 88673 | 0.005032 | | 1 1 3 3 | 5 1 2 2 | 185 181 | (-) 89455 | -0.008864 | | 1 1 3 3 | 6 1 2 2 | 186 181 | (-) 89640 | -0.004986 | | 1 1 3 3 | 11 1 2 2 | 191 181 | (-) 90580 | -0.005032 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9892 Printed all single excitations greater than 0.198955 Printed all double excitations greater than 0.004085 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 101465 Converging for 3 roots. Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 2 MULTIPLICITY 1 CC3 excitation energies with Omega= 0.473313 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2788489064 7.5878647274 2 0.4236076452 11.5269503866 3 0.4706445292 12.8068891110 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -460.213334133801823 @@ 2 2 -460.068575395003450 @@ 2 3 -460.021538510937262 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.5879 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.8529 % Double Excitation Contribution : 6.1471 % ||T1||/||T2|| : 3.9074 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 2 | 159 | | 0.897096 | | 1 2 | 2 2 | 160 | | -0.248304 | | 1 2 | 4 2 | 162 | | 0.228596 | +-----------------------------------------------------------------------------+ | 2 2 1 2 | 22 4 1 1 | 22 219 | 48636 | -0.051289 | | 2 2 1 2 | 19 4 3 1 | 65 219 | 48679 | -0.086511 | | 2 2 1 2 | 22 4 3 1 | 68 219 | 48682 | -0.057289 | | 1 2 2 2 | 16 4 1 1 | 131 219 | 48745 | 0.062021 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9674 Printed all single excitations greater than 0.193755 Printed all double excitations greater than 0.049587 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.5270 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.5630 % Double Excitation Contribution : 5.4370 % ||T1||/||T2|| : 4.1704 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 2 | 159 | | 0.277082 | | 1 2 | 2 2 | 160 | | 0.687652 | | 1 2 | 3 2 | 161 | | -0.607711 | +-----------------------------------------------------------------------------+ | 2 2 1 2 | 7 7 4 1 | 76 222 | 49359 | -0.060243 | | 1 2 2 2 | 34 5 1 1 | 149 220 | 48986 | -0.048575 | | 4 2 3 2 | 3 5 2 1 | 215 220 | 49052 | 0.060098 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9636 Printed all single excitations greater than 0.194487 Printed all double excitations greater than 0.046635 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.8069 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.9306 % Double Excitation Contribution : 5.0694 % ||T1||/||T2|| : 4.3274 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 2 2 | 160 | | 0.622230 | | 1 2 | 3 2 | 161 | | 0.737204 | +-----------------------------------------------------------------------------+ | 2 2 1 2 | 7 7 4 1 | 76 222 | 49359 | 0.073026 | | 1 2 2 2 | 7 7 1 1 | 122 222 | 49405 | 0.050937 | | 4 2 3 2 | 3 5 2 1 | 215 220 | 49052 | 0.051001 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9701 Printed all single excitations greater than 0.194865 Printed all double excitations greater than 0.045031 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= 0.470645 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.278852 7.587948 2 0.423609 11.526982 3 0.470646 12.806917 Converged root to diff. -0.000001 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 3 -460.021537483875989 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.5879 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.8529 % Double Excitation Contribution : 6.1471 % ||T1||/||T2|| : 3.9074 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 2 | 159 | | 0.897100 | | 1 2 | 2 2 | 160 | | -0.248295 | | 1 2 | 4 2 | 162 | | 0.228596 | +-----------------------------------------------------------------------------+ | 2 2 1 2 | 22 4 1 1 | 22 219 | 48636 | -0.051289 | | 2 2 1 2 | 19 4 3 1 | 65 219 | 48679 | -0.086511 | | 2 2 1 2 | 22 4 3 1 | 68 219 | 48682 | -0.057289 | | 1 2 2 2 | 16 4 1 1 | 131 219 | 48745 | 0.062021 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9674 Printed all single excitations greater than 0.193755 Printed all double excitations greater than 0.049587 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.5270 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.5630 % Double Excitation Contribution : 5.4370 % ||T1||/||T2|| : 4.1704 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 2 | 159 | | 0.277069 | | 1 2 | 2 2 | 160 | | 0.687662 | | 1 2 | 3 2 | 161 | | -0.607705 | +-----------------------------------------------------------------------------+ | 2 2 1 2 | 7 7 4 1 | 76 222 | 49359 | -0.060242 | | 1 2 2 2 | 34 5 1 1 | 149 220 | 48986 | -0.048576 | | 4 2 3 2 | 3 5 2 1 | 215 220 | 49052 | 0.060099 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9636 Printed all single excitations greater than 0.194487 Printed all double excitations greater than 0.046635 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.8069 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.9306 % Double Excitation Contribution : 5.0694 % ||T1||/||T2|| : 4.3274 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 2 2 | 160 | | 0.622217 | | 1 2 | 3 2 | 161 | | 0.737216 | +-----------------------------------------------------------------------------+ | 2 2 1 2 | 7 7 4 1 | 76 222 | 49359 | 0.073027 | | 1 2 2 2 | 7 7 1 1 | 122 222 | 49405 | 0.050937 | | 4 2 3 2 | 3 5 2 1 | 215 220 | 49052 | 0.051000 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9701 Printed all single excitations greater than 0.194865 Printed all double excitations greater than 0.045031 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.423609 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.278937 7.590260 2 0.423666 11.528537 Converged root to diff. -0.000057 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -460.068517102076783 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.5903 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.8767 % Double Excitation Contribution : 6.1233 % ||T1||/||T2|| : 3.9155 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 2 | 159 | | 0.897276 | | 1 2 | 2 2 | 160 | | -0.248203 | | 1 2 | 4 2 | 162 | | 0.228556 | +-----------------------------------------------------------------------------+ | 2 2 1 2 | 22 4 1 1 | 22 219 | 48636 | -0.051220 | | 2 2 1 2 | 19 4 3 1 | 65 219 | 48679 | -0.086196 | | 2 2 1 2 | 22 4 3 1 | 68 219 | 48682 | -0.057160 | | 1 2 2 2 | 16 4 1 1 | 131 219 | 48745 | 0.061792 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9675 Printed all single excitations greater than 0.193780 Printed all double excitations greater than 0.049491 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.5285 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.5852 % Double Excitation Contribution : 5.4148 % ||T1||/||T2|| : 4.1795 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 2 | 159 | | 0.277019 | | 1 2 | 2 2 | 160 | | 0.687797 | | 1 2 | 3 2 | 161 | | -0.607758 | +-----------------------------------------------------------------------------+ | 2 2 1 2 | 7 7 4 1 | 76 222 | 49359 | -0.060077 | | 1 2 2 2 | 34 5 1 1 | 149 220 | 48986 | -0.048381 | | 4 2 3 2 | 3 5 2 1 | 215 220 | 49052 | 0.059890 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9637 Printed all single excitations greater than 0.194510 Printed all double excitations greater than 0.046539 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.278937 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.279182 7.596942 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.279182 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.279182 7.596934 Converged root to diff. 0.000000 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 1 -460.213000840780694 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.5969 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.9421 % Double Excitation Contribution : 6.0579 % ||T1||/||T2|| : 3.9379 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 2 | 159 | | 0.897726 | | 1 2 | 2 2 | 160 | | -0.248012 | | 1 2 | 4 2 | 162 | | 0.228505 | +-----------------------------------------------------------------------------+ | 2 2 1 2 | 22 4 1 1 | 22 219 | 48636 | -0.051027 | | 2 2 1 2 | 19 4 3 1 | 65 219 | 48679 | -0.085272 | | 2 2 1 2 | 22 4 3 1 | 68 219 | 48682 | -0.056775 | | 1 2 2 2 | 16 4 1 1 | 131 219 | 48745 | 0.061198 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9677 Printed all single excitations greater than 0.193847 Printed all double excitations greater than 0.049226 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 202707 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= 0.464963 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2591652089 7.0522440738 2 0.4037346471 10.9861786001 3 0.4627521783 12.5921273170 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -460.233017831238783 @@ 2 2 -460.088448393095916 @@ 2 3 -460.029430861886397 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.0522 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4829 % Double Excitation Contribution (+/-): 0.2467 % / 1.2705 % ||T1||/||T2|| : 8.0569 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 2 | 159 | | 0.891107 | | 1 2 | 2 2 | 160 | | -0.305055 | | 1 2 | 4 2 | 162 | | 0.262413 | +-----------------------------------------------------------------------------+ | 2 2 1 2 | 19 4 3 1 | 65 219 | (-) 48679 | 0.036743 | | 2 2 1 2 | 22 4 3 1 | 68 219 | (-) 48682 | 0.026643 | | 1 2 2 2 | 16 4 1 1 | 131 219 | (-) 48745 | -0.031852 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9793 Printed all single excitations greater than 0.198477 Printed all double excitations greater than 0.024634 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.9862 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5843 % Double Excitation Contribution (+/-): 0.3139 % / 1.1018 % ||T1||/||T2|| : 8.3450 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 2 | 159 | | 0.322548 | | 1 2 | 2 2 | 160 | | 0.653499 | | 1 2 | 3 2 | 161 | | -0.647494 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 10 12 2 3 | 33 98 | (-) 21664 | 0.005302 | | 2 1 1 1 | 11 12 2 3 | 34 98 | (-) 21665 | -0.005399 | | 2 1 1 1 | 23 1 1 4 | 23 130 | (-) 28790 | 0.008323 | | 1 1 2 1 | 5 42 2 3 | 163 128 | (+) 28484 | -0.007229 | | 1 1 2 1 | 22 43 1 3 | 137 129 | (-) 28681 | 0.004968 | | 1 1 2 1 | 23 43 1 3 | 138 129 | (+) 28682 | 0.004843 | | 1 1 2 1 | 23 43 1 3 | 138 129 | (-) 28682 | 0.010964 | | 1 1 2 1 | 24 43 1 3 | 139 129 | (-) 28683 | -0.010328 | | 1 1 2 1 | 9 4 2 4 | 167 133 | (-) 29603 | 0.006041 | | 1 1 2 1 | 10 4 2 4 | 168 133 | (-) 29604 | -0.005837 | | 2 2 1 2 | 23 4 1 1 | 23 219 | (-) 48637 | -0.005610 | | 2 2 1 2 | 19 4 3 1 | 65 219 | (-) 48679 | 0.011983 | | 2 2 1 2 | 21 4 3 1 | 67 219 | (-) 48681 | 0.015246 | | 2 2 1 2 | 22 4 3 1 | 68 219 | (-) 48682 | 0.008514 | | 2 2 1 2 | 2 4 4 1 | 71 219 | (-) 48685 | 0.004984 | | 2 2 1 2 | 14 5 5 1 | 106 220 | (-) 48943 | 0.015265 | | 2 2 1 2 | 16 5 5 1 | 108 220 | (-) 48945 | -0.008062 | | 2 2 1 2 | 17 5 5 1 | 109 220 | (-) 48946 | 0.009746 | | 2 2 1 2 | 18 5 5 1 | 110 220 | (-) 48947 | 0.006226 | | 2 2 1 2 | 15 6 2 1 | 38 221 | (+) 49098 | 0.008931 | | 2 2 1 2 | 15 6 2 1 | 38 221 | (-) 49098 | -0.018052 | | 2 2 1 2 | 16 6 2 1 | 39 221 | (+) 49099 | -0.006558 | | 2 2 1 2 | 16 6 2 1 | 39 221 | (-) 49099 | 0.008183 | | 2 2 1 2 | 18 6 2 1 | 41 221 | (+) 49101 | 0.005168 | | 2 2 1 2 | 18 6 2 1 | 41 221 | (-) 49101 | -0.008740 | | 2 2 1 2 | 20 6 2 1 | 43 221 | (-) 49103 | 0.005031 | | 2 2 1 2 | 10 7 1 1 | 10 222 | (+) 49293 | 0.017779 | | 2 2 1 2 | 10 7 1 1 | 10 222 | (-) 49293 | -0.009656 | | 2 2 1 2 | 11 7 1 1 | 11 222 | (+) 49294 | 0.013582 | | 2 2 1 2 | 11 7 1 1 | 11 222 | (-) 49294 | -0.005597 | | 2 2 1 2 | 12 7 1 1 | 12 222 | (-) 49295 | -0.005419 | | 2 2 1 2 | 13 7 1 1 | 13 222 | (-) 49296 | -0.008000 | | 2 2 1 2 | 15 7 1 1 | 15 222 | (-) 49298 | -0.008178 | | 2 2 1 2 | 7 7 4 1 | 76 222 | (-) 49359 | 0.016890 | | 2 2 1 2 | 9 7 4 1 | 78 222 | (-) 49361 | -0.007006 | | 2 2 1 2 | 10 7 4 1 | 79 222 | (-) 49362 | 0.008426 | | 2 2 1 2 | 12 7 4 1 | 81 222 | (-) 49364 | 0.004833 | | 2 2 1 2 | 2 8 5 1 | 94 223 | (+) 49600 | 0.009580 | | 2 2 1 2 | 3 8 5 1 | 95 223 | (+) 49601 | 0.010675 | | 2 2 1 2 | 4 8 5 1 | 96 223 | (+) 49602 | -0.007474 | | 2 2 1 2 | 21 10 1 1 | 21 225 | (-) 49973 | -0.006983 | | 2 2 1 2 | 21 10 3 1 | 67 225 | (+) 50019 | -0.009754 | | 2 2 1 2 | 16 11 2 1 | 39 226 | (+) 50214 | 0.005363 | | 2 2 1 2 | 16 11 2 1 | 39 226 | (-) 50214 | -0.007777 | | 2 2 1 2 | 22 15 3 1 | 68 230 | (-) 51135 | 0.006480 | | 2 2 1 2 | 23 15 3 1 | 69 230 | (+) 51136 | 0.007124 | | 2 2 1 2 | 23 15 3 1 | 69 230 | (-) 51136 | -0.006738 | | 2 2 1 2 | 1 15 4 1 | 70 230 | (+) 51137 | -0.004957 | | 2 2 1 2 | 2 15 4 1 | 71 230 | (-) 51138 | 0.004779 | | 2 2 1 2 | 18 16 5 1 | 110 231 | (-) 51400 | -0.007607 | | 2 2 1 2 | 19 16 5 1 | 111 231 | (-) 51401 | 0.007086 | | 2 2 1 2 | 5 19 5 1 | 97 234 | (-) 52056 | 0.005042 | | 1 2 2 2 | 16 4 1 1 | 131 219 | (-) 48745 | -0.019041 | | 1 2 2 2 | 17 4 1 1 | 132 219 | (-) 48746 | 0.005705 | | 1 2 2 2 | 19 4 1 1 | 134 219 | (-) 48748 | -0.008641 | | 1 2 2 2 | 19 4 2 1 | 177 219 | (+) 48791 | 0.015808 | | 1 2 2 2 | 19 4 2 1 | 177 219 | (-) 48791 | -0.019253 | | 1 2 2 2 | 20 4 2 1 | 178 219 | (+) 48792 | -0.005217 | | 1 2 2 2 | 20 4 2 1 | 178 219 | (-) 48792 | 0.006905 | | 1 2 2 2 | 22 4 2 1 | 180 219 | (+) 48794 | 0.007018 | | 1 2 2 2 | 22 4 2 1 | 180 219 | (-) 48794 | -0.007471 | | 1 2 2 2 | 34 5 1 1 | 149 220 | (+) 48986 | -0.016455 | | 1 2 2 2 | 34 5 1 1 | 149 220 | (-) 48986 | 0.022705 | | 1 2 2 2 | 35 5 1 1 | 150 220 | (-) 48987 | -0.010176 | | 1 2 2 2 | 36 5 1 1 | 151 220 | (-) 48988 | 0.013454 | | 1 2 2 2 | 37 5 1 1 | 152 220 | (-) 48989 | 0.017483 | | 1 2 2 2 | 40 5 1 1 | 155 220 | (-) 48992 | 0.006227 | | 1 2 2 2 | 41 5 1 1 | 156 220 | (-) 48993 | 0.009065 | | 1 2 2 2 | 32 6 2 1 | 190 221 | (-) 49250 | -0.012732 | | 1 2 2 2 | 35 6 2 1 | 193 221 | (-) 49253 | -0.009376 | | 1 2 2 2 | 36 6 2 1 | 194 221 | (-) 49254 | -0.006770 | | 1 2 2 2 | 7 7 1 1 | 122 222 | (+) 49405 | -0.007652 | | 1 2 2 2 | 7 7 1 1 | 122 222 | (-) 49405 | 0.018945 | | 1 2 2 2 | 10 7 1 1 | 125 222 | (+) 49408 | -0.005590 | | 1 2 2 2 | 10 7 1 1 | 125 222 | (-) 49408 | 0.008981 | | 1 2 2 2 | 12 7 1 1 | 127 222 | (-) 49410 | -0.004833 | | 1 2 2 2 | 20 9 1 1 | 135 224 | (-) 49864 | -0.006833 | | 1 2 2 2 | 21 9 1 1 | 136 224 | (+) 49865 | -0.006315 | | 1 2 2 2 | 21 9 1 1 | 136 224 | (-) 49865 | -0.013697 | | 1 2 2 2 | 22 9 1 1 | 137 224 | (+) 49866 | 0.005850 | | 1 2 2 2 | 22 9 1 1 | 137 224 | (-) 49866 | 0.013491 | | 1 2 2 2 | 24 9 1 1 | 139 224 | (-) 49868 | 0.005897 | | 1 2 2 2 | 21 9 2 1 | 179 224 | (-) 49908 | 0.004917 | | 1 2 2 2 | 22 9 2 1 | 180 224 | (-) 49909 | -0.005455 | | 1 2 2 2 | 36 11 1 1 | 151 226 | (+) 50326 | -0.005940 | | 1 2 2 2 | 10 12 1 1 | 125 227 | (+) 50523 | -0.004917 | | 1 2 2 2 | 20 15 1 1 | 135 230 | (-) 51202 | 0.004945 | | 1 2 2 2 | 23 15 2 1 | 181 230 | (+) 51248 | -0.004989 | | 1 2 2 2 | 23 15 2 1 | 181 230 | (-) 51248 | 0.006109 | | 4 2 3 2 | 3 5 2 1 | 215 220 | (-) 49052 | -0.018859 | | 4 2 3 2 | 4 5 2 1 | 216 220 | (-) 49053 | 0.007237 | | 4 2 3 2 | 6 5 2 1 | 218 220 | (-) 49055 | -0.008324 | | 4 2 3 2 | 8 5 2 1 | 220 220 | (-) 49057 | -0.005031 | | 4 2 3 2 | 9 5 2 1 | 221 220 | (-) 49058 | -0.004793 | | 4 2 3 2 | 6 13 1 1 | 207 228 | (-) 50828 | -0.006170 | | 2 3 1 3 | 6 9 5 2 | 98 293 | (-) 65214 | 0.006833 | | 2 3 1 3 | 7 9 5 2 | 99 293 | (+) 65215 | 0.006315 | | 2 3 1 3 | 7 9 5 2 | 99 293 | (-) 65215 | 0.013697 | | 2 3 1 3 | 8 9 5 2 | 100 293 | (+) 65216 | -0.005850 | | 2 3 1 3 | 8 9 5 2 | 100 293 | (-) 65216 | -0.013491 | | 1 3 2 3 | 27 9 1 2 | 142 293 | (-) 65258 | -0.004917 | | 1 3 2 3 | 28 9 1 2 | 143 293 | (-) 65259 | 0.005455 | | 1 3 2 3 | 25 10 2 2 | 183 294 | (-) 65522 | -0.007607 | | 1 3 2 3 | 26 10 2 2 | 184 294 | (-) 65523 | 0.007086 | | 4 3 3 3 | 6 9 1 2 | 207 293 | (+) 65323 | 0.009754 | | 4 3 3 3 | 6 9 1 2 | 207 293 | (-) 65323 | 0.008461 | | 4 3 1 1 | 11 6 4 3 | 44 52 | (-) 76002 | 0.006226 | | 4 3 1 1 | 1 6 5 3 | 45 52 | (-) 76003 | -0.006770 | | 2 3 3 1 | 12 5 2 3 | 136 51 | (-) 75947 | -0.005897 | | 4 4 1 2 | 6 5 3 1 | 28 120 | (-) 85982 | -0.008566 | | 4 4 1 2 | 9 10 2 1 | 20 125 | (-) 86709 | -0.005029 | | 4 4 1 2 | 11 2 2 2 | 22 128 | (-) 87152 | -0.005031 | | 4 4 1 2 | 1 2 3 2 | 23 128 | (-) 87153 | 0.004833 | | 3 4 2 2 | 8 5 2 1 | 86 120 | (-) 86040 | -0.010044 | | 3 4 2 2 | 15 6 1 1 | 70 121 | (+) 86171 | -0.006788 | | 2 4 3 2 | 18 4 2 1 | 142 119 | (-) 85949 | -0.008454 | | 2 1 3 3 | 13 17 2 2 | 137 197 | (-) 97410 | -0.005031 | | 2 1 3 3 | 14 17 2 2 | 138 197 | (-) 97411 | 0.004833 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9802 Printed all single excitations greater than 0.198579 Printed all double excitations greater than 0.004759 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.5921 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4826 % Double Excitation Contribution (+/-): 0.3301 % / 1.1873 % ||T1||/||T2|| : 8.0563 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 2 2 | 160 | | 0.655897 | | 1 2 | 3 2 | 161 | | 0.723301 | +-----------------------------------------------------------------------------+ | 2 2 1 2 | 19 4 3 1 | 65 219 | (-) 48679 | 0.027179 | | 2 2 1 2 | 7 7 4 1 | 76 222 | (-) 49359 | -0.027354 | | 1 2 2 2 | 7 7 1 1 | 122 222 | (-) 49405 | -0.025686 | | 4 2 3 2 | 3 5 2 1 | 215 220 | (-) 49052 | -0.029441 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9779 Printed all single excitations greater than 0.198477 Printed all double excitations greater than 0.024636 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.462752 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.259164 7.052215 2 0.403732 10.986115 3 0.462750 12.592065 Converged root to diff. 0.000002 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 3 -460.029433162850864 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.0522 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4829 % Double Excitation Contribution (+/-): 0.2467 % / 1.2705 % ||T1||/||T2|| : 8.0569 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 2 | 159 | | 0.891112 | | 1 2 | 2 2 | 160 | | -0.305045 | | 1 2 | 4 2 | 162 | | 0.262414 | +-----------------------------------------------------------------------------+ | 2 2 1 2 | 19 4 3 1 | 65 219 | (-) 48679 | 0.036743 | | 2 2 1 2 | 22 4 3 1 | 68 219 | (-) 48682 | 0.026644 | | 1 2 2 2 | 16 4 1 1 | 131 219 | (-) 48745 | -0.031852 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9793 Printed all single excitations greater than 0.198477 Printed all double excitations greater than 0.024634 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.9861 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5844 % Double Excitation Contribution (+/-): 0.3139 % / 1.1018 % ||T1||/||T2|| : 8.3450 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 2 | 159 | | 0.322534 | | 1 2 | 2 2 | 160 | | 0.653513 | | 1 2 | 3 2 | 161 | | -0.647487 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 10 12 2 3 | 33 98 | (-) 21664 | 0.005302 | | 2 1 1 1 | 11 12 2 3 | 34 98 | (-) 21665 | -0.005399 | | 2 1 1 1 | 23 1 1 4 | 23 130 | (-) 28790 | 0.008323 | | 1 1 2 1 | 5 42 2 3 | 163 128 | (+) 28484 | -0.007228 | | 1 1 2 1 | 22 43 1 3 | 137 129 | (-) 28681 | 0.004968 | | 1 1 2 1 | 23 43 1 3 | 138 129 | (+) 28682 | 0.004843 | | 1 1 2 1 | 23 43 1 3 | 138 129 | (-) 28682 | 0.010965 | | 1 1 2 1 | 24 43 1 3 | 139 129 | (-) 28683 | -0.010328 | | 1 1 2 1 | 9 4 2 4 | 167 133 | (-) 29603 | 0.006041 | | 1 1 2 1 | 10 4 2 4 | 168 133 | (-) 29604 | -0.005837 | | 2 2 1 2 | 23 4 1 1 | 23 219 | (-) 48637 | -0.005610 | | 2 2 1 2 | 19 4 3 1 | 65 219 | (-) 48679 | 0.011983 | | 2 2 1 2 | 21 4 3 1 | 67 219 | (-) 48681 | 0.015246 | | 2 2 1 2 | 22 4 3 1 | 68 219 | (-) 48682 | 0.008514 | | 2 2 1 2 | 2 4 4 1 | 71 219 | (-) 48685 | 0.004984 | | 2 2 1 2 | 14 5 5 1 | 106 220 | (-) 48943 | 0.015265 | | 2 2 1 2 | 16 5 5 1 | 108 220 | (-) 48945 | -0.008062 | | 2 2 1 2 | 17 5 5 1 | 109 220 | (-) 48946 | 0.009747 | | 2 2 1 2 | 18 5 5 1 | 110 220 | (-) 48947 | 0.006226 | | 2 2 1 2 | 15 6 2 1 | 38 221 | (+) 49098 | 0.008931 | | 2 2 1 2 | 15 6 2 1 | 38 221 | (-) 49098 | -0.018052 | | 2 2 1 2 | 16 6 2 1 | 39 221 | (+) 49099 | -0.006558 | | 2 2 1 2 | 16 6 2 1 | 39 221 | (-) 49099 | 0.008183 | | 2 2 1 2 | 18 6 2 1 | 41 221 | (+) 49101 | 0.005168 | | 2 2 1 2 | 18 6 2 1 | 41 221 | (-) 49101 | -0.008740 | | 2 2 1 2 | 20 6 2 1 | 43 221 | (-) 49103 | 0.005031 | | 2 2 1 2 | 10 7 1 1 | 10 222 | (+) 49293 | 0.017779 | | 2 2 1 2 | 10 7 1 1 | 10 222 | (-) 49293 | -0.009656 | | 2 2 1 2 | 11 7 1 1 | 11 222 | (+) 49294 | 0.013581 | | 2 2 1 2 | 11 7 1 1 | 11 222 | (-) 49294 | -0.005596 | | 2 2 1 2 | 12 7 1 1 | 12 222 | (-) 49295 | -0.005419 | | 2 2 1 2 | 13 7 1 1 | 13 222 | (-) 49296 | -0.008000 | | 2 2 1 2 | 15 7 1 1 | 15 222 | (-) 49298 | -0.008177 | | 2 2 1 2 | 7 7 4 1 | 76 222 | (-) 49359 | 0.016890 | | 2 2 1 2 | 9 7 4 1 | 78 222 | (-) 49361 | -0.007006 | | 2 2 1 2 | 10 7 4 1 | 79 222 | (-) 49362 | 0.008425 | | 2 2 1 2 | 12 7 4 1 | 81 222 | (-) 49364 | 0.004833 | | 2 2 1 2 | 2 8 5 1 | 94 223 | (+) 49600 | 0.009580 | | 2 2 1 2 | 3 8 5 1 | 95 223 | (+) 49601 | 0.010675 | | 2 2 1 2 | 4 8 5 1 | 96 223 | (+) 49602 | -0.007474 | | 2 2 1 2 | 21 10 1 1 | 21 225 | (-) 49973 | -0.006983 | | 2 2 1 2 | 21 10 3 1 | 67 225 | (+) 50019 | -0.009754 | | 2 2 1 2 | 16 11 2 1 | 39 226 | (+) 50214 | 0.005363 | | 2 2 1 2 | 16 11 2 1 | 39 226 | (-) 50214 | -0.007777 | | 2 2 1 2 | 22 15 3 1 | 68 230 | (-) 51135 | 0.006480 | | 2 2 1 2 | 23 15 3 1 | 69 230 | (+) 51136 | 0.007124 | | 2 2 1 2 | 23 15 3 1 | 69 230 | (-) 51136 | -0.006738 | | 2 2 1 2 | 1 15 4 1 | 70 230 | (+) 51137 | -0.004957 | | 2 2 1 2 | 2 15 4 1 | 71 230 | (-) 51138 | 0.004779 | | 2 2 1 2 | 18 16 5 1 | 110 231 | (-) 51400 | -0.007607 | | 2 2 1 2 | 19 16 5 1 | 111 231 | (-) 51401 | 0.007086 | | 2 2 1 2 | 5 19 5 1 | 97 234 | (-) 52056 | 0.005042 | | 1 2 2 2 | 16 4 1 1 | 131 219 | (-) 48745 | -0.019041 | | 1 2 2 2 | 17 4 1 1 | 132 219 | (-) 48746 | 0.005705 | | 1 2 2 2 | 19 4 1 1 | 134 219 | (-) 48748 | -0.008641 | | 1 2 2 2 | 19 4 2 1 | 177 219 | (+) 48791 | 0.015808 | | 1 2 2 2 | 19 4 2 1 | 177 219 | (-) 48791 | -0.019253 | | 1 2 2 2 | 20 4 2 1 | 178 219 | (+) 48792 | -0.005217 | | 1 2 2 2 | 20 4 2 1 | 178 219 | (-) 48792 | 0.006905 | | 1 2 2 2 | 22 4 2 1 | 180 219 | (+) 48794 | 0.007018 | | 1 2 2 2 | 22 4 2 1 | 180 219 | (-) 48794 | -0.007471 | | 1 2 2 2 | 34 5 1 1 | 149 220 | (+) 48986 | -0.016455 | | 1 2 2 2 | 34 5 1 1 | 149 220 | (-) 48986 | 0.022706 | | 1 2 2 2 | 35 5 1 1 | 150 220 | (-) 48987 | -0.010176 | | 1 2 2 2 | 36 5 1 1 | 151 220 | (-) 48988 | 0.013455 | | 1 2 2 2 | 37 5 1 1 | 152 220 | (-) 48989 | 0.017484 | | 1 2 2 2 | 40 5 1 1 | 155 220 | (-) 48992 | 0.006227 | | 1 2 2 2 | 41 5 1 1 | 156 220 | (-) 48993 | 0.009065 | | 1 2 2 2 | 32 6 2 1 | 190 221 | (-) 49250 | -0.012732 | | 1 2 2 2 | 35 6 2 1 | 193 221 | (-) 49253 | -0.009376 | | 1 2 2 2 | 36 6 2 1 | 194 221 | (-) 49254 | -0.006770 | | 1 2 2 2 | 7 7 1 1 | 122 222 | (+) 49405 | -0.007652 | | 1 2 2 2 | 7 7 1 1 | 122 222 | (-) 49405 | 0.018945 | | 1 2 2 2 | 10 7 1 1 | 125 222 | (+) 49408 | -0.005589 | | 1 2 2 2 | 10 7 1 1 | 125 222 | (-) 49408 | 0.008981 | | 1 2 2 2 | 12 7 1 1 | 127 222 | (-) 49410 | -0.004833 | | 1 2 2 2 | 20 9 1 1 | 135 224 | (-) 49864 | -0.006833 | | 1 2 2 2 | 21 9 1 1 | 136 224 | (+) 49865 | -0.006315 | | 1 2 2 2 | 21 9 1 1 | 136 224 | (-) 49865 | -0.013697 | | 1 2 2 2 | 22 9 1 1 | 137 224 | (+) 49866 | 0.005850 | | 1 2 2 2 | 22 9 1 1 | 137 224 | (-) 49866 | 0.013490 | | 1 2 2 2 | 24 9 1 1 | 139 224 | (-) 49868 | 0.005897 | | 1 2 2 2 | 21 9 2 1 | 179 224 | (-) 49908 | 0.004917 | | 1 2 2 2 | 22 9 2 1 | 180 224 | (-) 49909 | -0.005455 | | 1 2 2 2 | 36 11 1 1 | 151 226 | (+) 50326 | -0.005940 | | 1 2 2 2 | 10 12 1 1 | 125 227 | (+) 50523 | -0.004917 | | 1 2 2 2 | 20 15 1 1 | 135 230 | (-) 51202 | 0.004945 | | 1 2 2 2 | 23 15 2 1 | 181 230 | (+) 51248 | -0.004989 | | 1 2 2 2 | 23 15 2 1 | 181 230 | (-) 51248 | 0.006109 | | 4 2 3 2 | 3 5 2 1 | 215 220 | (-) 49052 | -0.018860 | | 4 2 3 2 | 4 5 2 1 | 216 220 | (-) 49053 | 0.007237 | | 4 2 3 2 | 6 5 2 1 | 218 220 | (-) 49055 | -0.008325 | | 4 2 3 2 | 8 5 2 1 | 220 220 | (-) 49057 | -0.005031 | | 4 2 3 2 | 9 5 2 1 | 221 220 | (-) 49058 | -0.004793 | | 4 2 3 2 | 6 13 1 1 | 207 228 | (-) 50828 | -0.006170 | | 2 3 1 3 | 6 9 5 2 | 98 293 | (-) 65214 | 0.006833 | | 2 3 1 3 | 7 9 5 2 | 99 293 | (+) 65215 | 0.006315 | | 2 3 1 3 | 7 9 5 2 | 99 293 | (-) 65215 | 0.013697 | | 2 3 1 3 | 8 9 5 2 | 100 293 | (+) 65216 | -0.005850 | | 2 3 1 3 | 8 9 5 2 | 100 293 | (-) 65216 | -0.013490 | | 1 3 2 3 | 27 9 1 2 | 142 293 | (-) 65258 | -0.004917 | | 1 3 2 3 | 28 9 1 2 | 143 293 | (-) 65259 | 0.005455 | | 1 3 2 3 | 25 10 2 2 | 183 294 | (-) 65522 | -0.007607 | | 1 3 2 3 | 26 10 2 2 | 184 294 | (-) 65523 | 0.007086 | | 4 3 3 3 | 6 9 1 2 | 207 293 | (+) 65323 | 0.009754 | | 4 3 3 3 | 6 9 1 2 | 207 293 | (-) 65323 | 0.008461 | | 4 3 1 1 | 11 6 4 3 | 44 52 | (-) 76002 | 0.006226 | | 4 3 1 1 | 1 6 5 3 | 45 52 | (-) 76003 | -0.006770 | | 2 3 3 1 | 12 5 2 3 | 136 51 | (-) 75947 | -0.005897 | | 4 4 1 2 | 6 5 3 1 | 28 120 | (-) 85982 | -0.008566 | | 4 4 1 2 | 9 10 2 1 | 20 125 | (-) 86709 | -0.005029 | | 4 4 1 2 | 11 2 2 2 | 22 128 | (-) 87152 | -0.005031 | | 4 4 1 2 | 1 2 3 2 | 23 128 | (-) 87153 | 0.004833 | | 3 4 2 2 | 8 5 2 1 | 86 120 | (-) 86040 | -0.010044 | | 3 4 2 2 | 15 6 1 1 | 70 121 | (+) 86171 | -0.006788 | | 2 4 3 2 | 18 4 2 1 | 142 119 | (-) 85949 | -0.008454 | | 2 1 3 3 | 13 17 2 2 | 137 197 | (-) 97410 | -0.005031 | | 2 1 3 3 | 14 17 2 2 | 138 197 | (-) 97411 | 0.004833 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9802 Printed all single excitations greater than 0.198579 Printed all double excitations greater than 0.004759 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.5921 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4826 % Double Excitation Contribution (+/-): 0.3300 % / 1.1873 % ||T1||/||T2|| : 8.0563 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 2 2 | 160 | | 0.655885 | | 1 2 | 3 2 | 161 | | 0.723313 | +-----------------------------------------------------------------------------+ | 2 2 1 2 | 19 4 3 1 | 65 219 | (-) 48679 | 0.027178 | | 2 2 1 2 | 7 7 4 1 | 76 222 | (-) 49359 | -0.027354 | | 1 2 2 2 | 7 7 1 1 | 122 222 | (-) 49405 | -0.025687 | | 4 2 3 2 | 3 5 2 1 | 215 220 | (-) 49052 | -0.029441 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9779 Printed all single excitations greater than 0.198477 Printed all double excitations greater than 0.024636 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.403732 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.259247 7.054472 2 0.403783 10.987498 Converged root to diff. -0.000051 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -460.088399892404993 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.0545 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4904 % Double Excitation Contribution (+/-): 0.2452 % / 1.2644 % ||T1||/||T2|| : 8.0772 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 2 | 159 | | 0.891208 | | 1 2 | 2 2 | 160 | | -0.304961 | | 1 2 | 4 2 | 162 | | 0.262366 | +-----------------------------------------------------------------------------+ | 2 2 1 2 | 19 4 3 1 | 65 219 | (-) 48679 | 0.036566 | | 2 2 1 2 | 22 4 3 1 | 68 219 | (-) 48682 | 0.026571 | | 1 2 2 2 | 16 4 1 1 | 131 219 | (-) 48745 | -0.031700 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9794 Printed all single excitations greater than 0.198485 Printed all double excitations greater than 0.024573 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.9875 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5923 % Double Excitation Contribution (+/-): 0.3117 % / 1.0961 % ||T1||/||T2|| : 8.3687 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 2 | 159 | | 0.322469 | | 1 2 | 2 2 | 160 | | 0.653600 | | 1 2 | 3 2 | 161 | | -0.647496 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 10 12 2 3 | 33 98 | (-) 21664 | 0.005290 | | 2 1 1 1 | 11 12 2 3 | 34 98 | (-) 21665 | -0.005389 | | 2 1 1 1 | 23 1 1 4 | 23 130 | (-) 28790 | 0.008302 | | 1 1 2 1 | 5 42 2 3 | 163 128 | (+) 28484 | -0.007207 | | 1 1 2 1 | 22 43 1 3 | 137 129 | (-) 28681 | 0.004955 | | 1 1 2 1 | 23 43 1 3 | 138 129 | (+) 28682 | 0.004840 | | 1 1 2 1 | 23 43 1 3 | 138 129 | (-) 28682 | 0.010953 | | 1 1 2 1 | 24 43 1 3 | 139 129 | (-) 28683 | -0.010312 | | 1 1 2 1 | 9 4 2 4 | 167 133 | (-) 29603 | 0.006040 | | 1 1 2 1 | 10 4 2 4 | 168 133 | (-) 29604 | -0.005835 | | 2 2 1 2 | 23 4 1 1 | 23 219 | (-) 48637 | -0.005597 | | 2 2 1 2 | 19 4 3 1 | 65 219 | (-) 48679 | 0.011876 | | 2 2 1 2 | 21 4 3 1 | 67 219 | (-) 48681 | 0.015165 | | 2 2 1 2 | 22 4 3 1 | 68 219 | (-) 48682 | 0.008468 | | 2 2 1 2 | 2 4 4 1 | 71 219 | (-) 48685 | 0.004974 | | 2 2 1 2 | 14 5 5 1 | 106 220 | (-) 48943 | 0.015238 | | 2 2 1 2 | 16 5 5 1 | 108 220 | (-) 48945 | -0.008042 | | 2 2 1 2 | 17 5 5 1 | 109 220 | (-) 48946 | 0.009737 | | 2 2 1 2 | 18 5 5 1 | 110 220 | (-) 48947 | 0.006216 | | 2 2 1 2 | 15 6 2 1 | 38 221 | (+) 49098 | 0.008871 | | 2 2 1 2 | 15 6 2 1 | 38 221 | (-) 49098 | -0.017955 | | 2 2 1 2 | 16 6 2 1 | 39 221 | (+) 49099 | -0.006519 | | 2 2 1 2 | 16 6 2 1 | 39 221 | (-) 49099 | 0.008139 | | 2 2 1 2 | 18 6 2 1 | 41 221 | (+) 49101 | 0.005164 | | 2 2 1 2 | 18 6 2 1 | 41 221 | (-) 49101 | -0.008732 | | 2 2 1 2 | 20 6 2 1 | 43 221 | (-) 49103 | 0.005028 | | 2 2 1 2 | 10 7 1 1 | 10 222 | (+) 49293 | 0.017679 | | 2 2 1 2 | 10 7 1 1 | 10 222 | (-) 49293 | -0.009615 | | 2 2 1 2 | 11 7 1 1 | 11 222 | (+) 49294 | 0.013509 | | 2 2 1 2 | 11 7 1 1 | 11 222 | (-) 49294 | -0.005574 | | 2 2 1 2 | 12 7 1 1 | 12 222 | (-) 49295 | -0.005395 | | 2 2 1 2 | 13 7 1 1 | 13 222 | (-) 49296 | -0.007982 | | 2 2 1 2 | 15 7 1 1 | 15 222 | (-) 49298 | -0.008162 | | 2 2 1 2 | 17 7 1 1 | 17 222 | (-) 49300 | -0.004752 | | 2 2 1 2 | 7 7 4 1 | 76 222 | (-) 49359 | 0.016833 | | 2 2 1 2 | 9 7 4 1 | 78 222 | (-) 49361 | -0.006991 | | 2 2 1 2 | 10 7 4 1 | 79 222 | (-) 49362 | 0.008420 | | 2 2 1 2 | 12 7 4 1 | 81 222 | (-) 49364 | 0.004829 | | 2 2 1 2 | 2 8 5 1 | 94 223 | (+) 49600 | 0.009534 | | 2 2 1 2 | 3 8 5 1 | 95 223 | (+) 49601 | 0.010639 | | 2 2 1 2 | 4 8 5 1 | 96 223 | (+) 49602 | -0.007455 | | 2 2 1 2 | 21 10 1 1 | 21 225 | (-) 49973 | -0.006964 | | 2 2 1 2 | 21 10 3 1 | 67 225 | (+) 50019 | -0.009726 | | 2 2 1 2 | 16 11 2 1 | 39 226 | (+) 50214 | 0.005333 | | 2 2 1 2 | 16 11 2 1 | 39 226 | (-) 50214 | -0.007760 | | 2 2 1 2 | 22 15 3 1 | 68 230 | (-) 51135 | 0.006467 | | 2 2 1 2 | 23 15 3 1 | 69 230 | (+) 51136 | 0.007115 | | 2 2 1 2 | 23 15 3 1 | 69 230 | (-) 51136 | -0.006729 | | 2 2 1 2 | 1 15 4 1 | 70 230 | (+) 51137 | -0.004948 | | 2 2 1 2 | 2 15 4 1 | 71 230 | (-) 51138 | 0.004774 | | 2 2 1 2 | 18 16 5 1 | 110 231 | (-) 51400 | -0.007605 | | 2 2 1 2 | 19 16 5 1 | 111 231 | (-) 51401 | 0.007083 | | 2 2 1 2 | 5 19 5 1 | 97 234 | (-) 52056 | 0.005039 | | 1 2 2 2 | 16 4 1 1 | 131 219 | (-) 48745 | -0.018915 | | 1 2 2 2 | 17 4 1 1 | 132 219 | (-) 48746 | 0.005666 | | 1 2 2 2 | 19 4 1 1 | 134 219 | (-) 48748 | -0.008630 | | 1 2 2 2 | 19 4 2 1 | 177 219 | (+) 48791 | 0.015676 | | 1 2 2 2 | 19 4 2 1 | 177 219 | (-) 48791 | -0.019114 | | 1 2 2 2 | 20 4 2 1 | 178 219 | (+) 48792 | -0.005177 | | 1 2 2 2 | 20 4 2 1 | 178 219 | (-) 48792 | 0.006858 | | 1 2 2 2 | 22 4 2 1 | 180 219 | (+) 48794 | 0.007006 | | 1 2 2 2 | 22 4 2 1 | 180 219 | (-) 48794 | -0.007459 | | 1 2 2 2 | 34 5 1 1 | 149 220 | (+) 48986 | -0.016354 | | 1 2 2 2 | 34 5 1 1 | 149 220 | (-) 48986 | 0.022598 | | 1 2 2 2 | 35 5 1 1 | 150 220 | (-) 48987 | -0.010138 | | 1 2 2 2 | 36 5 1 1 | 151 220 | (-) 48988 | 0.013400 | | 1 2 2 2 | 37 5 1 1 | 152 220 | (-) 48989 | 0.017437 | | 1 2 2 2 | 40 5 1 1 | 155 220 | (-) 48992 | 0.006221 | | 1 2 2 2 | 41 5 1 1 | 156 220 | (-) 48993 | 0.009060 | | 1 2 2 2 | 32 6 2 1 | 190 221 | (-) 49250 | -0.012702 | | 1 2 2 2 | 35 6 2 1 | 193 221 | (-) 49253 | -0.009363 | | 1 2 2 2 | 36 6 2 1 | 194 221 | (-) 49254 | -0.006759 | | 1 2 2 2 | 7 7 1 1 | 122 222 | (+) 49405 | -0.007613 | | 1 2 2 2 | 7 7 1 1 | 122 222 | (-) 49405 | 0.018866 | | 1 2 2 2 | 10 7 1 1 | 125 222 | (+) 49408 | -0.005583 | | 1 2 2 2 | 10 7 1 1 | 125 222 | (-) 49408 | 0.008972 | | 1 2 2 2 | 12 7 1 1 | 127 222 | (-) 49410 | -0.004829 | | 1 2 2 2 | 20 9 1 1 | 135 224 | (-) 49864 | -0.006817 | | 1 2 2 2 | 21 9 1 1 | 136 224 | (+) 49865 | -0.006308 | | 1 2 2 2 | 21 9 1 1 | 136 224 | (-) 49865 | -0.013679 | | 1 2 2 2 | 22 9 1 1 | 137 224 | (+) 49866 | 0.005842 | | 1 2 2 2 | 22 9 1 1 | 137 224 | (-) 49866 | 0.013471 | | 1 2 2 2 | 24 9 1 1 | 139 224 | (-) 49868 | 0.005890 | | 1 2 2 2 | 21 9 2 1 | 179 224 | (-) 49908 | 0.004905 | | 1 2 2 2 | 22 9 2 1 | 180 224 | (-) 49909 | -0.005443 | | 1 2 2 2 | 36 11 1 1 | 151 226 | (+) 50326 | -0.005924 | | 1 2 2 2 | 10 12 1 1 | 125 227 | (+) 50523 | -0.004908 | | 1 2 2 2 | 20 15 1 1 | 135 230 | (-) 51202 | 0.004936 | | 1 2 2 2 | 23 15 2 1 | 181 230 | (+) 51248 | -0.004978 | | 1 2 2 2 | 23 15 2 1 | 181 230 | (-) 51248 | 0.006098 | | 4 2 3 2 | 3 5 2 1 | 215 220 | (-) 49052 | -0.018782 | | 4 2 3 2 | 4 5 2 1 | 216 220 | (-) 49053 | 0.007201 | | 4 2 3 2 | 6 5 2 1 | 218 220 | (-) 49055 | -0.008321 | | 4 2 3 2 | 8 5 2 1 | 220 220 | (-) 49057 | -0.005028 | | 4 2 3 2 | 9 5 2 1 | 221 220 | (-) 49058 | -0.004788 | | 4 2 3 2 | 6 13 1 1 | 207 228 | (-) 50828 | -0.006161 | | 2 3 1 3 | 6 9 5 2 | 98 293 | (-) 65214 | 0.006817 | | 2 3 1 3 | 7 9 5 2 | 99 293 | (+) 65215 | 0.006308 | | 2 3 1 3 | 7 9 5 2 | 99 293 | (-) 65215 | 0.013679 | | 2 3 1 3 | 8 9 5 2 | 100 293 | (+) 65216 | -0.005842 | | 2 3 1 3 | 8 9 5 2 | 100 293 | (-) 65216 | -0.013471 | | 1 3 2 3 | 27 9 1 2 | 142 293 | (-) 65258 | -0.004905 | | 1 3 2 3 | 28 9 1 2 | 143 293 | (-) 65259 | 0.005443 | | 1 3 2 3 | 25 10 2 2 | 183 294 | (-) 65522 | -0.007605 | | 1 3 2 3 | 26 10 2 2 | 184 294 | (-) 65523 | 0.007083 | | 4 3 3 3 | 6 9 1 2 | 207 293 | (+) 65323 | 0.009726 | | 4 3 3 3 | 6 9 1 2 | 207 293 | (-) 65323 | 0.008438 | | 4 3 1 1 | 11 6 4 3 | 44 52 | (-) 76002 | 0.006216 | | 4 3 1 1 | 1 6 5 3 | 45 52 | (-) 76003 | -0.006759 | | 2 3 3 1 | 12 5 2 3 | 136 51 | (-) 75947 | -0.005890 | | 4 4 1 2 | 6 5 3 1 | 28 120 | (-) 85982 | -0.008545 | | 4 4 1 2 | 9 10 2 1 | 20 125 | (-) 86709 | -0.005023 | | 4 4 1 2 | 11 2 2 2 | 22 128 | (-) 87152 | -0.005028 | | 4 4 1 2 | 1 2 3 2 | 23 128 | (-) 87153 | 0.004829 | | 3 4 2 2 | 8 5 2 1 | 86 120 | (-) 86040 | -0.010018 | | 3 4 2 2 | 15 6 1 1 | 70 121 | (+) 86171 | -0.006767 | | 2 4 3 2 | 18 4 2 1 | 142 119 | (-) 85949 | -0.008431 | | 2 1 3 3 | 13 17 2 2 | 137 197 | (-) 97410 | -0.005028 | | 2 1 3 3 | 14 17 2 2 | 138 197 | (-) 97411 | 0.004829 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9802 Printed all single excitations greater than 0.198587 Printed all double excitations greater than 0.004746 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.259247 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.259440 7.059725 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.259440 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.259440 7.059726 Converged root to diff. -0.000000 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 1 -460.232742874970882 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.0597 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5070 % Double Excitation Contribution (+/-): 0.2423 % / 1.2507 % ||T1||/||T2|| : 8.1228 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 2 | 159 | | 0.891395 | | 1 2 | 2 2 | 160 | | -0.304824 | | 1 2 | 4 2 | 162 | | 0.262295 | +-----------------------------------------------------------------------------+ | 2 2 1 2 | 19 4 3 1 | 65 219 | (-) 48679 | 0.036150 | | 2 2 1 2 | 22 4 3 1 | 68 219 | (-) 48682 | 0.026391 | | 1 2 2 2 | 16 4 1 1 | 131 219 | (-) 48745 | -0.031381 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9794 Printed all single excitations greater than 0.198501 Printed all double excitations greater than 0.024438 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 101465 Converging for 3 roots. Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 3 MULTIPLICITY 1 CC3 excitation energies with Omega= 0.473313 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2788489064 7.5878647274 2 0.4236076452 11.5269503866 3 0.4706445292 12.8068891110 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -460.213334133802050 @@ 3 2 -460.068575395003620 @@ 3 3 -460.021538510937205 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.5879 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.8529 % Double Excitation Contribution : 6.1471 % ||T1||/||T2|| : 3.9074 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 2 | 181 | | 0.897096 | | 1 3 | 2 2 | 182 | | -0.248304 | | 1 3 | 4 2 | 184 | | 0.228596 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 17 11 4 2 | 86 249 | 55390 | -0.051289 | | 3 2 1 2 | 18 12 1 2 | 18 250 | 55545 | 0.062021 | | 4 2 2 2 | 3 11 2 2 | 129 249 | 55433 | -0.086511 | | 4 2 2 2 | 6 11 2 2 | 132 249 | 55436 | -0.057289 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9674 Printed all single excitations greater than 0.193755 Printed all double excitations greater than 0.049587 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.5270 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.5630 % Double Excitation Contribution : 5.4370 % ||T1||/||T2|| : 4.1704 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 2 | 181 | | 0.277082 | | 1 3 | 2 2 | 182 | | 0.687652 | | 1 3 | 3 2 | 183 | | -0.607711 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 10 13 5 2 | 102 251 | 55852 | 0.060098 | | 1 2 3 2 | 33 12 2 2 | 213 250 | 55740 | -0.048575 | | 1 2 3 2 | 6 14 2 2 | 186 252 | 56159 | -0.060243 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9636 Printed all single excitations greater than 0.194487 Printed all double excitations greater than 0.046635 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.8069 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.9306 % Double Excitation Contribution : 5.0694 % ||T1||/||T2|| : 4.3274 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 2 2 | 182 | | 0.622230 | | 1 3 | 3 2 | 183 | | 0.737204 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 10 13 5 2 | 102 251 | 55852 | 0.051001 | | 1 2 3 2 | 3 14 1 2 | 140 252 | 56113 | 0.050937 | | 1 2 3 2 | 6 14 2 2 | 186 252 | 56159 | 0.073026 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9701 Printed all single excitations greater than 0.194865 Printed all double excitations greater than 0.045031 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= 0.470645 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.278852 7.587948 2 0.423609 11.526982 3 0.470646 12.806917 Converged root to diff. -0.000001 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 3 -460.021537483876216 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.5879 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.8529 % Double Excitation Contribution : 6.1471 % ||T1||/||T2|| : 3.9074 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 2 | 181 | | 0.897100 | | 1 3 | 2 2 | 182 | | -0.248295 | | 1 3 | 4 2 | 184 | | 0.228596 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 17 11 4 2 | 86 249 | 55390 | -0.051289 | | 3 2 1 2 | 18 12 1 2 | 18 250 | 55545 | 0.062021 | | 4 2 2 2 | 3 11 2 2 | 129 249 | 55433 | -0.086511 | | 4 2 2 2 | 6 11 2 2 | 132 249 | 55436 | -0.057289 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9674 Printed all single excitations greater than 0.193755 Printed all double excitations greater than 0.049587 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.5270 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.5630 % Double Excitation Contribution : 5.4370 % ||T1||/||T2|| : 4.1704 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 2 | 181 | | 0.277069 | | 1 3 | 2 2 | 182 | | 0.687662 | | 1 3 | 3 2 | 183 | | -0.607705 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 10 13 5 2 | 102 251 | 55852 | 0.060099 | | 1 2 3 2 | 33 12 2 2 | 213 250 | 55740 | -0.048576 | | 1 2 3 2 | 6 14 2 2 | 186 252 | 56159 | -0.060242 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9636 Printed all single excitations greater than 0.194487 Printed all double excitations greater than 0.046635 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.8069 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.9306 % Double Excitation Contribution : 5.0694 % ||T1||/||T2|| : 4.3274 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 2 2 | 182 | | 0.622217 | | 1 3 | 3 2 | 183 | | 0.737216 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 10 13 5 2 | 102 251 | 55852 | 0.051000 | | 1 2 3 2 | 3 14 1 2 | 140 252 | 56113 | 0.050937 | | 1 2 3 2 | 6 14 2 2 | 186 252 | 56159 | 0.073027 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9701 Printed all single excitations greater than 0.194865 Printed all double excitations greater than 0.045031 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.423609 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.278937 7.590260 2 0.423666 11.528537 Converged root to diff. -0.000057 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -460.068517102076953 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.5903 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.8767 % Double Excitation Contribution : 6.1233 % ||T1||/||T2|| : 3.9155 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 2 | 181 | | 0.897276 | | 1 3 | 2 2 | 182 | | -0.248203 | | 1 3 | 4 2 | 184 | | 0.228556 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 17 11 4 2 | 86 249 | 55390 | -0.051220 | | 3 2 1 2 | 18 12 1 2 | 18 250 | 55545 | 0.061792 | | 4 2 2 2 | 3 11 2 2 | 129 249 | 55433 | -0.086196 | | 4 2 2 2 | 6 11 2 2 | 132 249 | 55436 | -0.057160 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9675 Printed all single excitations greater than 0.193780 Printed all double excitations greater than 0.049491 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.5285 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.5852 % Double Excitation Contribution : 5.4148 % ||T1||/||T2|| : 4.1795 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 2 | 181 | | 0.277019 | | 1 3 | 2 2 | 182 | | 0.687797 | | 1 3 | 3 2 | 183 | | -0.607758 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 10 13 5 2 | 102 251 | 55852 | 0.059890 | | 1 2 3 2 | 33 12 2 2 | 213 250 | 55740 | -0.048381 | | 1 2 3 2 | 6 14 2 2 | 186 252 | 56159 | -0.060077 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9637 Printed all single excitations greater than 0.194510 Printed all double excitations greater than 0.046539 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.278937 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.279182 7.596942 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.279182 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.279182 7.596934 Converged root to diff. 0.000000 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 1 -460.213000840780751 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.5969 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.9421 % Double Excitation Contribution : 6.0579 % ||T1||/||T2|| : 3.9379 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 2 | 181 | | 0.897726 | | 1 3 | 2 2 | 182 | | -0.248012 | | 1 3 | 4 2 | 184 | | 0.228505 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 17 11 4 2 | 86 249 | 55390 | -0.051027 | | 3 2 1 2 | 18 12 1 2 | 18 250 | 55545 | 0.061198 | | 4 2 2 2 | 3 11 2 2 | 129 249 | 55433 | -0.085272 | | 4 2 2 2 | 6 11 2 2 | 132 249 | 55436 | -0.056775 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9677 Printed all single excitations greater than 0.193847 Printed all double excitations greater than 0.049226 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 202707 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= 0.464963 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2591652089 7.0522440738 2 0.4037346471 10.9861786001 3 0.4627521783 12.5921273170 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -460.233017831238897 @@ 3 2 -460.088448393096030 @@ 3 3 -460.029430861886453 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.0522 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4829 % Double Excitation Contribution (+/-): 0.2467 % / 1.2705 % ||T1||/||T2|| : 8.0569 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 2 | 181 | | 0.891107 | | 1 3 | 2 2 | 182 | | -0.305055 | | 1 3 | 4 2 | 184 | | 0.262413 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 18 12 1 2 | 18 250 | (-) 55545 | -0.031852 | | 4 2 2 2 | 3 11 2 2 | 129 249 | (-) 55433 | 0.036743 | | 4 2 2 2 | 6 11 2 2 | 132 249 | (-) 55436 | 0.026643 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9793 Printed all single excitations greater than 0.198477 Printed all double excitations greater than 0.024634 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.9862 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5843 % Double Excitation Contribution (+/-): 0.3139 % / 1.1018 % ||T1||/||T2|| : 8.3450 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 2 | 181 | | 0.322548 | | 1 3 | 2 2 | 182 | | 0.653499 | | 1 3 | 3 2 | 183 | | -0.647494 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 10 12 2 3 | 33 98 | (-) 21664 | 0.005302 | | 3 1 1 1 | 11 12 2 3 | 34 98 | (-) 21665 | -0.005399 | | 3 1 1 1 | 23 1 3 4 | 69 130 | (-) 28836 | 0.008323 | | 3 1 1 1 | 10 3 1 5 | 10 175 | (-) 38812 | 0.006833 | | 3 1 1 1 | 11 3 1 5 | 11 175 | (+) 38813 | 0.006315 | | 3 1 1 1 | 11 3 1 5 | 11 175 | (-) 38813 | 0.013697 | | 3 1 1 1 | 12 3 1 5 | 12 175 | (+) 38814 | -0.005850 | | 3 1 1 1 | 12 3 1 5 | 12 175 | (-) 38814 | -0.013491 | | 3 1 1 1 | 8 3 3 5 | 54 175 | (-) 38856 | -0.004917 | | 3 1 1 1 | 9 3 3 5 | 55 175 | (-) 38857 | 0.005455 | | 3 1 1 1 | 3 4 5 5 | 95 176 | (-) 39120 | -0.007607 | | 3 1 1 1 | 4 4 5 5 | 96 176 | (-) 39121 | 0.007086 | | 4 1 2 1 | 11 43 2 3 | 137 129 | (-) 28681 | 0.004968 | | 1 1 3 1 | 29 42 2 3 | 209 128 | (+) 28530 | -0.007229 | | 1 1 3 1 | 1 43 1 3 | 138 129 | (+) 28682 | 0.004843 | | 1 1 3 1 | 1 43 1 3 | 138 129 | (-) 28682 | 0.010964 | | 1 1 3 1 | 2 43 1 3 | 139 129 | (-) 28683 | -0.010328 | | 1 1 3 1 | 30 4 1 4 | 167 133 | (-) 29603 | 0.006041 | | 1 1 3 1 | 31 4 1 4 | 168 133 | (-) 29604 | -0.005837 | | 1 1 3 1 | 28 3 1 5 | 165 175 | (-) 38967 | 0.008461 | | 3 2 1 2 | 18 11 4 2 | 87 249 | (-) 55391 | -0.005610 | | 3 2 1 2 | 18 12 1 2 | 18 250 | (-) 55545 | -0.019041 | | 3 2 1 2 | 19 12 1 2 | 19 250 | (-) 55546 | 0.005705 | | 3 2 1 2 | 21 12 1 2 | 21 250 | (-) 55548 | -0.008641 | | 3 2 1 2 | 10 13 3 2 | 56 251 | (-) 55806 | -0.018052 | | 3 2 1 2 | 11 13 3 2 | 57 251 | (-) 55807 | 0.008183 | | 3 2 1 2 | 13 13 3 2 | 59 251 | (-) 55809 | -0.008740 | | 3 2 1 2 | 15 13 3 2 | 61 251 | (-) 55811 | 0.005031 | | 3 2 1 2 | 10 13 5 2 | 102 251 | (-) 55852 | -0.018859 | | 3 2 1 2 | 11 13 5 2 | 103 251 | (-) 55853 | 0.007237 | | 3 2 1 2 | 13 13 5 2 | 105 251 | (-) 55855 | -0.008324 | | 3 2 1 2 | 15 13 5 2 | 107 251 | (-) 55857 | -0.005031 | | 3 2 1 2 | 16 13 5 2 | 108 251 | (-) 55858 | -0.004793 | | 3 2 1 2 | 8 14 2 2 | 31 252 | (-) 56004 | -0.012732 | | 3 2 1 2 | 11 14 2 2 | 34 252 | (-) 56007 | -0.009376 | | 3 2 1 2 | 12 14 2 2 | 35 252 | (-) 56008 | 0.006770 | | 3 2 1 2 | 5 14 4 2 | 74 252 | (+) 56047 | 0.017779 | | 3 2 1 2 | 5 14 4 2 | 74 252 | (-) 56047 | -0.009656 | | 3 2 1 2 | 6 14 4 2 | 75 252 | (+) 56048 | 0.013582 | | 3 2 1 2 | 6 14 4 2 | 75 252 | (-) 56048 | -0.005597 | | 3 2 1 2 | 7 14 4 2 | 76 252 | (-) 56049 | -0.005419 | | 3 2 1 2 | 8 14 4 2 | 77 252 | (-) 56050 | -0.008000 | | 3 2 1 2 | 10 14 4 2 | 79 252 | (-) 56052 | -0.008178 | | 3 2 1 2 | 20 17 1 2 | 20 255 | (-) 56662 | -0.004917 | | 3 2 1 2 | 21 17 1 2 | 21 255 | (-) 56663 | 0.005455 | | 3 2 1 2 | 11 18 5 2 | 103 256 | (+) 56968 | 0.005363 | | 3 2 1 2 | 11 18 5 2 | 103 256 | (-) 56968 | -0.007777 | | 3 2 1 2 | 2 21 3 2 | 48 259 | (-) 57582 | -0.006170 | | 3 2 1 2 | 22 23 1 2 | 22 261 | (-) 58002 | 0.004945 | | 4 2 2 2 | 3 11 2 2 | 129 249 | (-) 55433 | 0.011983 | | 4 2 2 2 | 5 11 2 2 | 131 249 | (-) 55435 | 0.015246 | | 4 2 2 2 | 6 11 2 2 | 132 249 | (-) 55436 | 0.008514 | | 4 2 2 2 | 9 11 2 2 | 135 249 | (-) 55439 | 0.004984 | | 4 2 2 2 | 5 17 2 2 | 131 255 | (-) 56773 | 0.006983 | | 4 2 2 2 | 6 22 2 2 | 132 260 | (-) 57889 | 0.006480 | | 4 2 2 2 | 7 22 2 2 | 133 260 | (+) 57890 | 0.007124 | | 4 2 2 2 | 7 22 2 2 | 133 260 | (-) 57890 | -0.006738 | | 4 2 2 2 | 8 22 2 2 | 134 260 | (+) 57891 | -0.004957 | | 4 2 2 2 | 9 22 2 2 | 135 260 | (-) 57892 | 0.004779 | | 1 2 3 2 | 15 11 2 2 | 195 249 | (-) 55499 | -0.019253 | | 1 2 3 2 | 16 11 2 2 | 196 249 | (-) 55500 | 0.006905 | | 1 2 3 2 | 18 11 2 2 | 198 249 | (-) 55502 | -0.007471 | | 1 2 3 2 | 33 12 1 2 | 170 250 | (-) 55697 | 0.015265 | | 1 2 3 2 | 35 12 1 2 | 172 250 | (-) 55699 | -0.008062 | | 1 2 3 2 | 36 12 1 2 | 173 250 | (-) 55700 | 0.009746 | | 1 2 3 2 | 37 12 1 2 | 174 250 | (-) 55701 | -0.006226 | | 1 2 3 2 | 33 12 2 2 | 213 250 | (+) 55740 | -0.016455 | | 1 2 3 2 | 33 12 2 2 | 213 250 | (-) 55740 | 0.022705 | | 1 2 3 2 | 34 12 2 2 | 214 250 | (-) 55741 | -0.010176 | | 1 2 3 2 | 35 12 2 2 | 215 250 | (-) 55742 | 0.013454 | | 1 2 3 2 | 36 12 2 2 | 216 250 | (-) 55743 | 0.017483 | | 1 2 3 2 | 39 12 2 2 | 219 250 | (-) 55746 | 0.006227 | | 1 2 3 2 | 40 12 2 2 | 220 250 | (-) 55747 | 0.009065 | | 1 2 3 2 | 3 14 1 2 | 140 252 | (-) 56113 | 0.018945 | | 1 2 3 2 | 6 14 1 2 | 143 252 | (-) 56116 | 0.008981 | | 1 2 3 2 | 8 14 1 2 | 145 252 | (-) 56118 | -0.004833 | | 1 2 3 2 | 6 14 2 2 | 186 252 | (-) 56159 | 0.016890 | | 1 2 3 2 | 8 14 2 2 | 188 252 | (-) 56161 | -0.007006 | | 1 2 3 2 | 9 14 2 2 | 189 252 | (-) 56162 | 0.008426 | | 1 2 3 2 | 11 14 2 2 | 191 252 | (-) 56164 | 0.004833 | | 1 2 3 2 | 21 15 1 2 | 158 253 | (+) 56354 | 0.009580 | | 1 2 3 2 | 22 15 1 2 | 159 253 | (+) 56355 | 0.010675 | | 1 2 3 2 | 23 15 1 2 | 160 253 | (+) 56356 | -0.007474 | | 1 2 3 2 | 19 16 2 2 | 199 254 | (-) 56618 | 0.006833 | | 1 2 3 2 | 20 16 2 2 | 200 254 | (+) 56619 | 0.006315 | | 1 2 3 2 | 20 16 2 2 | 200 254 | (-) 56619 | 0.013697 | | 1 2 3 2 | 21 16 2 2 | 201 254 | (+) 56620 | -0.005850 | | 1 2 3 2 | 21 16 2 2 | 201 254 | (-) 56620 | -0.013491 | | 1 2 3 2 | 23 16 2 2 | 203 254 | (-) 56622 | 0.005897 | | 1 2 3 2 | 9 19 2 2 | 189 257 | (+) 57277 | -0.004917 | | 1 2 3 2 | 19 22 2 2 | 199 260 | (-) 57956 | 0.006109 | | 1 2 3 2 | 37 23 1 2 | 174 261 | (-) 58154 | 0.007607 | | 1 2 3 2 | 38 23 1 2 | 175 261 | (-) 58155 | -0.007086 | | 1 3 3 3 | 24 3 1 1 | 161 264 | (-) 58810 | 0.005042 | | 4 2 1 1 | 11 6 2 3 | 22 52 | (-) 75980 | 0.006226 | | 4 2 1 1 | 1 6 3 3 | 23 52 | (-) 75981 | -0.006770 | | 3 2 2 1 | 20 6 1 3 | 75 52 | (-) 76033 | -0.005897 | | 4 1 1 2 | 1 13 1 1 | 1 128 | (-) 87131 | 0.004833 | | 4 1 1 2 | 6 32 3 2 | 28 190 | (+) 96272 | -0.015808 | | 4 1 1 2 | 7 32 3 2 | 29 190 | (+) 96273 | -0.008931 | | 4 1 1 2 | 8 32 3 2 | 30 190 | (+) 96274 | 0.007652 | | 4 1 1 2 | 10 32 3 2 | 32 190 | (+) 96276 | -0.009754 | | 4 1 1 2 | 10 32 3 2 | 32 190 | (-) 96276 | 0.010044 | | 4 1 1 2 | 11 32 3 2 | 33 190 | (+) 96277 | 0.005940 | | 4 1 1 2 | 5 33 4 2 | 38 191 | (+) 96429 | -0.006788 | | 3 1 2 2 | 4 32 2 2 | 82 190 | (-) 96326 | -0.008566 | | 2 1 3 2 | 13 5 1 1 | 114 120 | (+) 86068 | -0.009754 | | 2 1 3 2 | 23 12 2 1 | 147 127 | (-) 87130 | -0.005031 | | 2 1 3 2 | 9 31 1 2 | 110 189 | (-) 96207 | -0.008454 | | 2 1 3 2 | 3 33 1 2 | 104 191 | (+) 96495 | 0.005217 | | 2 1 3 2 | 4 33 1 2 | 105 191 | (+) 96496 | 0.006558 | | 2 1 3 2 | 11 33 1 2 | 112 191 | (+) 96503 | 0.004989 | | 2 1 3 2 | 8 36 1 2 | 109 194 | (+) 96941 | -0.007018 | | 2 1 3 2 | 9 36 1 2 | 110 194 | (+) 96942 | -0.005168 | | 2 1 3 2 | 10 36 1 2 | 111 194 | (+) 96943 | 0.005590 | | 2 1 3 2 | 12 36 1 2 | 113 194 | (-) 96945 | 0.005029 | | 2 1 3 2 | 14 39 1 2 | 115 197 | (-) 97388 | -0.005031 | | 2 1 3 2 | 15 39 1 2 | 116 197 | (-) 97389 | 0.004833 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9802 Printed all single excitations greater than 0.198579 Printed all double excitations greater than 0.004759 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.5921 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4826 % Double Excitation Contribution (+/-): 0.3301 % / 1.1873 % ||T1||/||T2|| : 8.0563 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 2 2 | 182 | | 0.655897 | | 1 3 | 3 2 | 183 | | 0.723301 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 10 13 5 2 | 102 251 | (-) 55852 | -0.029441 | | 4 2 2 2 | 3 11 2 2 | 129 249 | (-) 55433 | 0.027179 | | 1 2 3 2 | 3 14 1 2 | 140 252 | (-) 56113 | -0.025686 | | 1 2 3 2 | 6 14 2 2 | 186 252 | (-) 56159 | -0.027354 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9779 Printed all single excitations greater than 0.198477 Printed all double excitations greater than 0.024636 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.462752 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.259164 7.052215 2 0.403732 10.986115 3 0.462750 12.592065 Converged root to diff. 0.000002 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 3 -460.029433162851035 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.0522 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4829 % Double Excitation Contribution (+/-): 0.2467 % / 1.2705 % ||T1||/||T2|| : 8.0569 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 2 | 181 | | 0.891112 | | 1 3 | 2 2 | 182 | | -0.305045 | | 1 3 | 4 2 | 184 | | 0.262414 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 18 12 1 2 | 18 250 | (-) 55545 | -0.031852 | | 4 2 2 2 | 3 11 2 2 | 129 249 | (-) 55433 | 0.036743 | | 4 2 2 2 | 6 11 2 2 | 132 249 | (-) 55436 | 0.026644 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9793 Printed all single excitations greater than 0.198477 Printed all double excitations greater than 0.024634 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.9861 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5844 % Double Excitation Contribution (+/-): 0.3139 % / 1.1018 % ||T1||/||T2|| : 8.3450 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 2 | 181 | | 0.322534 | | 1 3 | 2 2 | 182 | | 0.653513 | | 1 3 | 3 2 | 183 | | -0.647487 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 10 12 2 3 | 33 98 | (-) 21664 | 0.005302 | | 3 1 1 1 | 11 12 2 3 | 34 98 | (-) 21665 | -0.005399 | | 3 1 1 1 | 23 1 3 4 | 69 130 | (-) 28836 | 0.008323 | | 3 1 1 1 | 10 3 1 5 | 10 175 | (-) 38812 | 0.006833 | | 3 1 1 1 | 11 3 1 5 | 11 175 | (+) 38813 | 0.006315 | | 3 1 1 1 | 11 3 1 5 | 11 175 | (-) 38813 | 0.013697 | | 3 1 1 1 | 12 3 1 5 | 12 175 | (+) 38814 | -0.005850 | | 3 1 1 1 | 12 3 1 5 | 12 175 | (-) 38814 | -0.013490 | | 3 1 1 1 | 8 3 3 5 | 54 175 | (-) 38856 | -0.004917 | | 3 1 1 1 | 9 3 3 5 | 55 175 | (-) 38857 | 0.005455 | | 3 1 1 1 | 3 4 5 5 | 95 176 | (-) 39120 | -0.007607 | | 3 1 1 1 | 4 4 5 5 | 96 176 | (-) 39121 | 0.007086 | | 4 1 2 1 | 11 43 2 3 | 137 129 | (-) 28681 | 0.004968 | | 1 1 3 1 | 29 42 2 3 | 209 128 | (+) 28530 | -0.007228 | | 1 1 3 1 | 1 43 1 3 | 138 129 | (+) 28682 | 0.004843 | | 1 1 3 1 | 1 43 1 3 | 138 129 | (-) 28682 | 0.010965 | | 1 1 3 1 | 2 43 1 3 | 139 129 | (-) 28683 | -0.010328 | | 1 1 3 1 | 30 4 1 4 | 167 133 | (-) 29603 | 0.006041 | | 1 1 3 1 | 31 4 1 4 | 168 133 | (-) 29604 | -0.005837 | | 1 1 3 1 | 28 3 1 5 | 165 175 | (-) 38967 | 0.008461 | | 3 2 1 2 | 18 11 4 2 | 87 249 | (-) 55391 | -0.005610 | | 3 2 1 2 | 18 12 1 2 | 18 250 | (-) 55545 | -0.019041 | | 3 2 1 2 | 19 12 1 2 | 19 250 | (-) 55546 | 0.005705 | | 3 2 1 2 | 21 12 1 2 | 21 250 | (-) 55548 | -0.008641 | | 3 2 1 2 | 10 13 3 2 | 56 251 | (-) 55806 | -0.018052 | | 3 2 1 2 | 11 13 3 2 | 57 251 | (-) 55807 | 0.008183 | | 3 2 1 2 | 13 13 3 2 | 59 251 | (-) 55809 | -0.008740 | | 3 2 1 2 | 15 13 3 2 | 61 251 | (-) 55811 | 0.005031 | | 3 2 1 2 | 10 13 5 2 | 102 251 | (-) 55852 | -0.018860 | | 3 2 1 2 | 11 13 5 2 | 103 251 | (-) 55853 | 0.007237 | | 3 2 1 2 | 13 13 5 2 | 105 251 | (-) 55855 | -0.008325 | | 3 2 1 2 | 15 13 5 2 | 107 251 | (-) 55857 | -0.005031 | | 3 2 1 2 | 16 13 5 2 | 108 251 | (-) 55858 | -0.004793 | | 3 2 1 2 | 8 14 2 2 | 31 252 | (-) 56004 | -0.012732 | | 3 2 1 2 | 11 14 2 2 | 34 252 | (-) 56007 | -0.009376 | | 3 2 1 2 | 12 14 2 2 | 35 252 | (-) 56008 | 0.006770 | | 3 2 1 2 | 5 14 4 2 | 74 252 | (+) 56047 | 0.017779 | | 3 2 1 2 | 5 14 4 2 | 74 252 | (-) 56047 | -0.009656 | | 3 2 1 2 | 6 14 4 2 | 75 252 | (+) 56048 | 0.013581 | | 3 2 1 2 | 6 14 4 2 | 75 252 | (-) 56048 | -0.005596 | | 3 2 1 2 | 7 14 4 2 | 76 252 | (-) 56049 | -0.005419 | | 3 2 1 2 | 8 14 4 2 | 77 252 | (-) 56050 | -0.008000 | | 3 2 1 2 | 10 14 4 2 | 79 252 | (-) 56052 | -0.008177 | | 3 2 1 2 | 20 17 1 2 | 20 255 | (-) 56662 | -0.004917 | | 3 2 1 2 | 21 17 1 2 | 21 255 | (-) 56663 | 0.005455 | | 3 2 1 2 | 11 18 5 2 | 103 256 | (+) 56968 | 0.005363 | | 3 2 1 2 | 11 18 5 2 | 103 256 | (-) 56968 | -0.007777 | | 3 2 1 2 | 2 21 3 2 | 48 259 | (-) 57582 | -0.006170 | | 3 2 1 2 | 22 23 1 2 | 22 261 | (-) 58002 | 0.004945 | | 4 2 2 2 | 3 11 2 2 | 129 249 | (-) 55433 | 0.011983 | | 4 2 2 2 | 5 11 2 2 | 131 249 | (-) 55435 | 0.015246 | | 4 2 2 2 | 6 11 2 2 | 132 249 | (-) 55436 | 0.008514 | | 4 2 2 2 | 9 11 2 2 | 135 249 | (-) 55439 | 0.004984 | | 4 2 2 2 | 5 17 2 2 | 131 255 | (-) 56773 | 0.006983 | | 4 2 2 2 | 6 22 2 2 | 132 260 | (-) 57889 | 0.006480 | | 4 2 2 2 | 7 22 2 2 | 133 260 | (+) 57890 | 0.007124 | | 4 2 2 2 | 7 22 2 2 | 133 260 | (-) 57890 | -0.006738 | | 4 2 2 2 | 8 22 2 2 | 134 260 | (+) 57891 | -0.004957 | | 4 2 2 2 | 9 22 2 2 | 135 260 | (-) 57892 | 0.004779 | | 1 2 3 2 | 15 11 2 2 | 195 249 | (-) 55499 | -0.019253 | | 1 2 3 2 | 16 11 2 2 | 196 249 | (-) 55500 | 0.006905 | | 1 2 3 2 | 18 11 2 2 | 198 249 | (-) 55502 | -0.007471 | | 1 2 3 2 | 33 12 1 2 | 170 250 | (-) 55697 | 0.015265 | | 1 2 3 2 | 35 12 1 2 | 172 250 | (-) 55699 | -0.008062 | | 1 2 3 2 | 36 12 1 2 | 173 250 | (-) 55700 | 0.009747 | | 1 2 3 2 | 37 12 1 2 | 174 250 | (-) 55701 | -0.006226 | | 1 2 3 2 | 33 12 2 2 | 213 250 | (+) 55740 | -0.016455 | | 1 2 3 2 | 33 12 2 2 | 213 250 | (-) 55740 | 0.022706 | | 1 2 3 2 | 34 12 2 2 | 214 250 | (-) 55741 | -0.010176 | | 1 2 3 2 | 35 12 2 2 | 215 250 | (-) 55742 | 0.013455 | | 1 2 3 2 | 36 12 2 2 | 216 250 | (-) 55743 | 0.017484 | | 1 2 3 2 | 39 12 2 2 | 219 250 | (-) 55746 | 0.006227 | | 1 2 3 2 | 40 12 2 2 | 220 250 | (-) 55747 | 0.009065 | | 1 2 3 2 | 3 14 1 2 | 140 252 | (-) 56113 | 0.018945 | | 1 2 3 2 | 6 14 1 2 | 143 252 | (-) 56116 | 0.008981 | | 1 2 3 2 | 8 14 1 2 | 145 252 | (-) 56118 | -0.004833 | | 1 2 3 2 | 6 14 2 2 | 186 252 | (-) 56159 | 0.016890 | | 1 2 3 2 | 8 14 2 2 | 188 252 | (-) 56161 | -0.007006 | | 1 2 3 2 | 9 14 2 2 | 189 252 | (-) 56162 | 0.008425 | | 1 2 3 2 | 11 14 2 2 | 191 252 | (-) 56164 | 0.004833 | | 1 2 3 2 | 21 15 1 2 | 158 253 | (+) 56354 | 0.009580 | | 1 2 3 2 | 22 15 1 2 | 159 253 | (+) 56355 | 0.010675 | | 1 2 3 2 | 23 15 1 2 | 160 253 | (+) 56356 | -0.007474 | | 1 2 3 2 | 19 16 2 2 | 199 254 | (-) 56618 | 0.006833 | | 1 2 3 2 | 20 16 2 2 | 200 254 | (+) 56619 | 0.006315 | | 1 2 3 2 | 20 16 2 2 | 200 254 | (-) 56619 | 0.013697 | | 1 2 3 2 | 21 16 2 2 | 201 254 | (+) 56620 | -0.005850 | | 1 2 3 2 | 21 16 2 2 | 201 254 | (-) 56620 | -0.013490 | | 1 2 3 2 | 23 16 2 2 | 203 254 | (-) 56622 | 0.005897 | | 1 2 3 2 | 9 19 2 2 | 189 257 | (+) 57277 | -0.004917 | | 1 2 3 2 | 19 22 2 2 | 199 260 | (-) 57956 | 0.006109 | | 1 2 3 2 | 37 23 1 2 | 174 261 | (-) 58154 | 0.007607 | | 1 2 3 2 | 38 23 1 2 | 175 261 | (-) 58155 | -0.007086 | | 1 3 3 3 | 24 3 1 1 | 161 264 | (-) 58810 | 0.005042 | | 4 2 1 1 | 11 6 2 3 | 22 52 | (-) 75980 | 0.006226 | | 4 2 1 1 | 1 6 3 3 | 23 52 | (-) 75981 | -0.006770 | | 3 2 2 1 | 20 6 1 3 | 75 52 | (-) 76033 | -0.005897 | | 4 1 1 2 | 1 13 1 1 | 1 128 | (-) 87131 | 0.004833 | | 4 1 1 2 | 6 32 3 2 | 28 190 | (+) 96272 | -0.015808 | | 4 1 1 2 | 7 32 3 2 | 29 190 | (+) 96273 | -0.008931 | | 4 1 1 2 | 8 32 3 2 | 30 190 | (+) 96274 | 0.007652 | | 4 1 1 2 | 10 32 3 2 | 32 190 | (+) 96276 | -0.009754 | | 4 1 1 2 | 10 32 3 2 | 32 190 | (-) 96276 | 0.010044 | | 4 1 1 2 | 11 32 3 2 | 33 190 | (+) 96277 | 0.005940 | | 4 1 1 2 | 5 33 4 2 | 38 191 | (+) 96429 | -0.006788 | | 3 1 2 2 | 4 32 2 2 | 82 190 | (-) 96326 | -0.008566 | | 2 1 3 2 | 13 5 1 1 | 114 120 | (+) 86068 | -0.009754 | | 2 1 3 2 | 23 12 2 1 | 147 127 | (-) 87130 | -0.005031 | | 2 1 3 2 | 9 31 1 2 | 110 189 | (-) 96207 | -0.008454 | | 2 1 3 2 | 3 33 1 2 | 104 191 | (+) 96495 | 0.005217 | | 2 1 3 2 | 4 33 1 2 | 105 191 | (+) 96496 | 0.006558 | | 2 1 3 2 | 11 33 1 2 | 112 191 | (+) 96503 | 0.004989 | | 2 1 3 2 | 8 36 1 2 | 109 194 | (+) 96941 | -0.007018 | | 2 1 3 2 | 9 36 1 2 | 110 194 | (+) 96942 | -0.005168 | | 2 1 3 2 | 10 36 1 2 | 111 194 | (+) 96943 | 0.005589 | | 2 1 3 2 | 12 36 1 2 | 113 194 | (-) 96945 | 0.005029 | | 2 1 3 2 | 14 39 1 2 | 115 197 | (-) 97388 | -0.005031 | | 2 1 3 2 | 15 39 1 2 | 116 197 | (-) 97389 | 0.004833 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9802 Printed all single excitations greater than 0.198579 Printed all double excitations greater than 0.004759 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.5921 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4826 % Double Excitation Contribution (+/-): 0.3300 % / 1.1873 % ||T1||/||T2|| : 8.0563 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 2 2 | 182 | | 0.655885 | | 1 3 | 3 2 | 183 | | 0.723313 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 10 13 5 2 | 102 251 | (-) 55852 | -0.029441 | | 4 2 2 2 | 3 11 2 2 | 129 249 | (-) 55433 | 0.027178 | | 1 2 3 2 | 3 14 1 2 | 140 252 | (-) 56113 | -0.025687 | | 1 2 3 2 | 6 14 2 2 | 186 252 | (-) 56159 | -0.027354 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9779 Printed all single excitations greater than 0.198477 Printed all double excitations greater than 0.024636 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.403732 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.259247 7.054472 2 0.403783 10.987498 Converged root to diff. -0.000051 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -460.088399892405164 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.0545 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4904 % Double Excitation Contribution (+/-): 0.2452 % / 1.2644 % ||T1||/||T2|| : 8.0772 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 2 | 181 | | 0.891208 | | 1 3 | 2 2 | 182 | | -0.304961 | | 1 3 | 4 2 | 184 | | 0.262366 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 18 12 1 2 | 18 250 | (-) 55545 | -0.031700 | | 4 2 2 2 | 3 11 2 2 | 129 249 | (-) 55433 | 0.036566 | | 4 2 2 2 | 6 11 2 2 | 132 249 | (-) 55436 | 0.026571 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9794 Printed all single excitations greater than 0.198485 Printed all double excitations greater than 0.024573 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.9875 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5923 % Double Excitation Contribution (+/-): 0.3117 % / 1.0961 % ||T1||/||T2|| : 8.3687 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 2 | 181 | | 0.322469 | | 1 3 | 2 2 | 182 | | 0.653600 | | 1 3 | 3 2 | 183 | | -0.647496 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 10 12 2 3 | 33 98 | (-) 21664 | 0.005290 | | 3 1 1 1 | 11 12 2 3 | 34 98 | (-) 21665 | -0.005389 | | 3 1 1 1 | 23 1 3 4 | 69 130 | (-) 28836 | 0.008302 | | 3 1 1 1 | 10 3 1 5 | 10 175 | (-) 38812 | 0.006817 | | 3 1 1 1 | 11 3 1 5 | 11 175 | (+) 38813 | 0.006308 | | 3 1 1 1 | 11 3 1 5 | 11 175 | (-) 38813 | 0.013679 | | 3 1 1 1 | 12 3 1 5 | 12 175 | (+) 38814 | -0.005842 | | 3 1 1 1 | 12 3 1 5 | 12 175 | (-) 38814 | -0.013471 | | 3 1 1 1 | 8 3 3 5 | 54 175 | (-) 38856 | -0.004905 | | 3 1 1 1 | 9 3 3 5 | 55 175 | (-) 38857 | 0.005443 | | 3 1 1 1 | 3 4 5 5 | 95 176 | (-) 39120 | -0.007605 | | 3 1 1 1 | 4 4 5 5 | 96 176 | (-) 39121 | 0.007083 | | 4 1 2 1 | 11 43 2 3 | 137 129 | (-) 28681 | 0.004955 | | 1 1 3 1 | 29 42 2 3 | 209 128 | (+) 28530 | -0.007207 | | 1 1 3 1 | 1 43 1 3 | 138 129 | (+) 28682 | 0.004840 | | 1 1 3 1 | 1 43 1 3 | 138 129 | (-) 28682 | 0.010953 | | 1 1 3 1 | 2 43 1 3 | 139 129 | (-) 28683 | -0.010312 | | 1 1 3 1 | 30 4 1 4 | 167 133 | (-) 29603 | 0.006040 | | 1 1 3 1 | 31 4 1 4 | 168 133 | (-) 29604 | -0.005835 | | 1 1 3 1 | 28 3 1 5 | 165 175 | (-) 38967 | 0.008438 | | 3 2 1 2 | 18 11 4 2 | 87 249 | (-) 55391 | -0.005597 | | 3 2 1 2 | 18 12 1 2 | 18 250 | (-) 55545 | -0.018915 | | 3 2 1 2 | 19 12 1 2 | 19 250 | (-) 55546 | 0.005666 | | 3 2 1 2 | 21 12 1 2 | 21 250 | (-) 55548 | -0.008630 | | 3 2 1 2 | 10 13 3 2 | 56 251 | (-) 55806 | -0.017955 | | 3 2 1 2 | 11 13 3 2 | 57 251 | (-) 55807 | 0.008139 | | 3 2 1 2 | 13 13 3 2 | 59 251 | (-) 55809 | -0.008732 | | 3 2 1 2 | 15 13 3 2 | 61 251 | (-) 55811 | 0.005028 | | 3 2 1 2 | 10 13 5 2 | 102 251 | (-) 55852 | -0.018782 | | 3 2 1 2 | 11 13 5 2 | 103 251 | (-) 55853 | 0.007201 | | 3 2 1 2 | 13 13 5 2 | 105 251 | (-) 55855 | -0.008321 | | 3 2 1 2 | 15 13 5 2 | 107 251 | (-) 55857 | -0.005028 | | 3 2 1 2 | 16 13 5 2 | 108 251 | (-) 55858 | -0.004788 | | 3 2 1 2 | 8 14 2 2 | 31 252 | (-) 56004 | -0.012702 | | 3 2 1 2 | 11 14 2 2 | 34 252 | (-) 56007 | -0.009363 | | 3 2 1 2 | 12 14 2 2 | 35 252 | (-) 56008 | 0.006759 | | 3 2 1 2 | 5 14 4 2 | 74 252 | (+) 56047 | 0.017679 | | 3 2 1 2 | 5 14 4 2 | 74 252 | (-) 56047 | -0.009615 | | 3 2 1 2 | 6 14 4 2 | 75 252 | (+) 56048 | 0.013509 | | 3 2 1 2 | 6 14 4 2 | 75 252 | (-) 56048 | -0.005574 | | 3 2 1 2 | 7 14 4 2 | 76 252 | (-) 56049 | -0.005395 | | 3 2 1 2 | 8 14 4 2 | 77 252 | (-) 56050 | -0.007982 | | 3 2 1 2 | 10 14 4 2 | 79 252 | (-) 56052 | -0.008162 | | 3 2 1 2 | 12 14 4 2 | 81 252 | (-) 56054 | -0.004752 | | 3 2 1 2 | 20 17 1 2 | 20 255 | (-) 56662 | -0.004905 | | 3 2 1 2 | 21 17 1 2 | 21 255 | (-) 56663 | 0.005443 | | 3 2 1 2 | 11 18 5 2 | 103 256 | (+) 56968 | 0.005333 | | 3 2 1 2 | 11 18 5 2 | 103 256 | (-) 56968 | -0.007760 | | 3 2 1 2 | 2 21 3 2 | 48 259 | (-) 57582 | -0.006161 | | 3 2 1 2 | 22 23 1 2 | 22 261 | (-) 58002 | 0.004936 | | 4 2 2 2 | 3 11 2 2 | 129 249 | (-) 55433 | 0.011876 | | 4 2 2 2 | 5 11 2 2 | 131 249 | (-) 55435 | 0.015165 | | 4 2 2 2 | 6 11 2 2 | 132 249 | (-) 55436 | 0.008468 | | 4 2 2 2 | 9 11 2 2 | 135 249 | (-) 55439 | 0.004974 | | 4 2 2 2 | 5 17 2 2 | 131 255 | (-) 56773 | 0.006964 | | 4 2 2 2 | 6 22 2 2 | 132 260 | (-) 57889 | 0.006467 | | 4 2 2 2 | 7 22 2 2 | 133 260 | (+) 57890 | 0.007115 | | 4 2 2 2 | 7 22 2 2 | 133 260 | (-) 57890 | -0.006729 | | 4 2 2 2 | 8 22 2 2 | 134 260 | (+) 57891 | -0.004948 | | 4 2 2 2 | 9 22 2 2 | 135 260 | (-) 57892 | 0.004774 | | 1 2 3 2 | 15 11 2 2 | 195 249 | (-) 55499 | -0.019114 | | 1 2 3 2 | 16 11 2 2 | 196 249 | (-) 55500 | 0.006858 | | 1 2 3 2 | 18 11 2 2 | 198 249 | (-) 55502 | -0.007459 | | 1 2 3 2 | 33 12 1 2 | 170 250 | (-) 55697 | 0.015238 | | 1 2 3 2 | 35 12 1 2 | 172 250 | (-) 55699 | -0.008042 | | 1 2 3 2 | 36 12 1 2 | 173 250 | (-) 55700 | 0.009737 | | 1 2 3 2 | 37 12 1 2 | 174 250 | (-) 55701 | -0.006216 | | 1 2 3 2 | 33 12 2 2 | 213 250 | (+) 55740 | -0.016354 | | 1 2 3 2 | 33 12 2 2 | 213 250 | (-) 55740 | 0.022598 | | 1 2 3 2 | 34 12 2 2 | 214 250 | (-) 55741 | -0.010138 | | 1 2 3 2 | 35 12 2 2 | 215 250 | (-) 55742 | 0.013400 | | 1 2 3 2 | 36 12 2 2 | 216 250 | (-) 55743 | 0.017437 | | 1 2 3 2 | 39 12 2 2 | 219 250 | (-) 55746 | 0.006221 | | 1 2 3 2 | 40 12 2 2 | 220 250 | (-) 55747 | 0.009060 | | 1 2 3 2 | 3 14 1 2 | 140 252 | (-) 56113 | 0.018866 | | 1 2 3 2 | 6 14 1 2 | 143 252 | (-) 56116 | 0.008972 | | 1 2 3 2 | 8 14 1 2 | 145 252 | (-) 56118 | -0.004829 | | 1 2 3 2 | 6 14 2 2 | 186 252 | (-) 56159 | 0.016833 | | 1 2 3 2 | 8 14 2 2 | 188 252 | (-) 56161 | -0.006991 | | 1 2 3 2 | 9 14 2 2 | 189 252 | (-) 56162 | 0.008420 | | 1 2 3 2 | 11 14 2 2 | 191 252 | (-) 56164 | 0.004829 | | 1 2 3 2 | 21 15 1 2 | 158 253 | (+) 56354 | 0.009534 | | 1 2 3 2 | 22 15 1 2 | 159 253 | (+) 56355 | 0.010639 | | 1 2 3 2 | 23 15 1 2 | 160 253 | (+) 56356 | -0.007455 | | 1 2 3 2 | 19 16 2 2 | 199 254 | (-) 56618 | 0.006817 | | 1 2 3 2 | 20 16 2 2 | 200 254 | (+) 56619 | 0.006308 | | 1 2 3 2 | 20 16 2 2 | 200 254 | (-) 56619 | 0.013679 | | 1 2 3 2 | 21 16 2 2 | 201 254 | (+) 56620 | -0.005842 | | 1 2 3 2 | 21 16 2 2 | 201 254 | (-) 56620 | -0.013471 | | 1 2 3 2 | 23 16 2 2 | 203 254 | (-) 56622 | 0.005890 | | 1 2 3 2 | 9 19 2 2 | 189 257 | (+) 57277 | -0.004908 | | 1 2 3 2 | 19 22 2 2 | 199 260 | (-) 57956 | 0.006098 | | 1 2 3 2 | 37 23 1 2 | 174 261 | (-) 58154 | 0.007605 | | 1 2 3 2 | 38 23 1 2 | 175 261 | (-) 58155 | -0.007083 | | 1 3 3 3 | 24 3 1 1 | 161 264 | (-) 58810 | 0.005039 | | 4 2 1 1 | 11 6 2 3 | 22 52 | (-) 75980 | 0.006216 | | 4 2 1 1 | 1 6 3 3 | 23 52 | (-) 75981 | -0.006759 | | 3 2 2 1 | 20 6 1 3 | 75 52 | (-) 76033 | -0.005890 | | 4 1 1 2 | 1 13 1 1 | 1 128 | (-) 87131 | 0.004829 | | 4 1 1 2 | 6 32 3 2 | 28 190 | (+) 96272 | -0.015676 | | 4 1 1 2 | 7 32 3 2 | 29 190 | (+) 96273 | -0.008871 | | 4 1 1 2 | 8 32 3 2 | 30 190 | (+) 96274 | 0.007613 | | 4 1 1 2 | 10 32 3 2 | 32 190 | (+) 96276 | -0.009726 | | 4 1 1 2 | 10 32 3 2 | 32 190 | (-) 96276 | 0.010018 | | 4 1 1 2 | 11 32 3 2 | 33 190 | (+) 96277 | 0.005924 | | 4 1 1 2 | 5 33 4 2 | 38 191 | (+) 96429 | -0.006767 | | 3 1 2 2 | 4 32 2 2 | 82 190 | (-) 96326 | -0.008545 | | 2 1 3 2 | 13 5 1 1 | 114 120 | (+) 86068 | -0.009726 | | 2 1 3 2 | 23 12 2 1 | 147 127 | (-) 87130 | -0.005028 | | 2 1 3 2 | 9 31 1 2 | 110 189 | (-) 96207 | -0.008431 | | 2 1 3 2 | 3 33 1 2 | 104 191 | (+) 96495 | 0.005177 | | 2 1 3 2 | 4 33 1 2 | 105 191 | (+) 96496 | 0.006519 | | 2 1 3 2 | 11 33 1 2 | 112 191 | (+) 96503 | 0.004978 | | 2 1 3 2 | 8 36 1 2 | 109 194 | (+) 96941 | -0.007006 | | 2 1 3 2 | 9 36 1 2 | 110 194 | (+) 96942 | -0.005164 | | 2 1 3 2 | 10 36 1 2 | 111 194 | (+) 96943 | 0.005583 | | 2 1 3 2 | 12 36 1 2 | 113 194 | (-) 96945 | 0.005023 | | 2 1 3 2 | 14 39 1 2 | 115 197 | (-) 97388 | -0.005028 | | 2 1 3 2 | 15 39 1 2 | 116 197 | (-) 97389 | 0.004829 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9802 Printed all single excitations greater than 0.198587 Printed all double excitations greater than 0.004746 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.259247 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.259440 7.059725 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.259440 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.259440 7.059726 Converged root to diff. -0.000000 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 1 -460.232742874971166 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.0597 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5070 % Double Excitation Contribution (+/-): 0.2423 % / 1.2507 % ||T1||/||T2|| : 8.1228 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 2 | 181 | | 0.891395 | | 1 3 | 2 2 | 182 | | -0.304824 | | 1 3 | 4 2 | 184 | | 0.262295 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 18 12 1 2 | 18 250 | (-) 55545 | -0.031381 | | 4 2 2 2 | 3 11 2 2 | 129 249 | (-) 55433 | 0.036150 | | 4 2 2 2 | 6 11 2 2 | 132 249 | (-) 55436 | 0.026391 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9794 Printed all single excitations greater than 0.198501 Printed all double excitations greater than 0.024438 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 95005 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= 0.546735 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5056455283 13.7593147434 2 0.5084961625 13.8368844478 3 0.5453515283 14.8397699653 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -459.986537511904089 @@ 4 2 -459.983686877631612 @@ 4 3 -459.946831511887979 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.7593 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.9660 % Double Excitation Contribution : 5.0340 % ||T1||/||T2|| : 4.3434 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 2 | 125 | | 0.676939 | | 3 2 | 1 2 | 79 | | 0.676939 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 22 36 1 4 | 77 165 | 73914 | 0.063056 | | 2 1 3 1 | 22 36 1 4 | 123 165 | 73960 | 0.054765 | | 3 2 2 2 | 9 23 2 2 | 87 261 | 88036 | 0.054765 | | 2 2 3 2 | 9 23 2 2 | 133 261 | 88082 | 0.063056 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9646 Printed all single excitations greater than 0.194901 Printed all double excitations greater than 0.044873 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.8369 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.1524 % Double Excitation Contribution : 4.8476 % ||T1||/||T2|| : 4.4304 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 2 | 125 | | 0.671657 | | 3 2 | 1 2 | 79 | | -0.671657 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 22 36 1 4 | 77 165 | 73914 | -0.051792 | | 2 1 3 1 | 22 36 1 4 | 123 165 | 73960 | -0.051792 | | 3 2 2 2 | 9 23 2 2 | 87 261 | 88036 | 0.051792 | | 2 2 3 2 | 9 23 2 2 | 133 261 | 88082 | 0.051792 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9555 Printed all single excitations greater than 0.195092 Printed all double excitations greater than 0.044035 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.8398 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.2500 % Double Excitation Contribution : 4.7500 % ||T1||/||T2|| : 4.4780 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 2 2 | 126 | | -0.667442 | | 3 2 | 2 2 | 80 | | 0.667442 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 2 5 4 | 94 71 | 15704 | 0.010338 | | 3 2 1 1 | 5 2 5 4 | 97 71 | 15707 | 0.010880 | | 3 2 1 1 | 2 2 4 5 | 71 94 | 20810 | -0.010338 | | 3 2 1 1 | 2 5 4 5 | 71 97 | 21479 | -0.010880 | | 1 2 3 1 | 22 2 1 4 | 159 71 | 15769 | -0.013509 | | 1 2 3 1 | 23 2 1 4 | 160 71 | 15770 | 0.016636 | | 1 2 3 1 | 25 2 1 4 | 162 71 | 15772 | -0.008868 | | 1 2 3 1 | 26 2 1 4 | 163 71 | 15773 | -0.035593 | | 1 2 3 1 | 27 2 1 4 | 164 71 | 15774 | 0.013878 | | 1 2 3 1 | 31 2 1 4 | 168 71 | 15778 | -0.016748 | | 1 2 3 1 | 33 2 2 4 | 213 71 | 15823 | 0.035593 | | 1 2 3 1 | 34 2 2 4 | 214 71 | 15824 | -0.016748 | | 1 2 3 1 | 26 2 1 5 | 163 94 | 20902 | 0.011720 | | 1 2 3 1 | 32 2 1 5 | 169 94 | 20908 | 0.019412 | | 1 2 3 1 | 33 2 2 5 | 213 94 | 20952 | -0.011720 | | 1 2 3 1 | 35 2 2 5 | 215 94 | 20954 | -0.019412 | | 1 2 3 1 | 22 3 1 5 | 159 95 | 21121 | -0.008781 | | 3 1 1 2 | 2 12 4 1 | 71 127 | 28169 | -0.035593 | | 3 1 1 2 | 2 12 5 1 | 94 127 | 28192 | 0.011720 | | 3 1 1 2 | 2 13 4 1 | 71 128 | 28392 | 0.016748 | | 3 1 1 2 | 2 14 5 1 | 94 129 | 28638 | 0.019412 | | 3 1 1 2 | 2 23 4 2 | 71 181 | 40211 | 0.013509 | | 3 1 1 2 | 3 23 5 2 | 95 181 | 40235 | 0.008781 | | 3 1 1 2 | 2 24 4 2 | 71 182 | 40434 | -0.016636 | | 3 1 1 2 | 2 26 4 2 | 71 184 | 40880 | 0.008868 | | 3 1 1 2 | 2 27 4 2 | 71 185 | 41103 | -0.035593 | | 3 1 1 2 | 2 27 5 2 | 94 185 | 41126 | 0.011720 | | 3 1 1 2 | 2 28 4 2 | 71 186 | 41326 | -0.013878 | | 3 1 1 2 | 2 32 4 2 | 71 190 | 42218 | -0.016748 | | 3 1 1 2 | 2 33 5 2 | 94 191 | 42464 | 0.019412 | | 1 1 3 2 | 22 12 1 1 | 159 127 | 28257 | 0.021956 | | 1 1 3 2 | 23 12 1 1 | 160 127 | 28258 | -0.013965 | | 1 1 3 2 | 25 12 1 1 | 162 127 | 28260 | 0.013075 | | 1 1 3 2 | 30 12 1 1 | 167 127 | 28265 | -0.013278 | | 1 1 3 2 | 26 23 1 2 | 163 181 | 40303 | 0.021956 | | 1 1 3 2 | 33 23 2 2 | 213 181 | 40353 | -0.021956 | | 1 1 3 2 | 26 24 1 2 | 163 182 | 40526 | -0.013965 | | 1 1 3 2 | 33 24 2 2 | 213 182 | 40576 | 0.013965 | | 1 1 3 2 | 26 26 1 2 | 163 184 | 40972 | 0.013075 | | 1 1 3 2 | 33 26 2 2 | 213 184 | 41022 | -0.013075 | | 1 1 3 2 | 22 27 1 2 | 159 185 | 41191 | 0.021956 | | 1 1 3 2 | 23 27 1 2 | 160 185 | 41192 | -0.013965 | | 1 1 3 2 | 25 27 1 2 | 162 185 | 41194 | 0.013075 | | 1 1 3 2 | 30 27 1 2 | 167 185 | 41199 | -0.013278 | | 1 1 3 2 | 26 31 1 2 | 163 189 | 42087 | -0.013278 | | 1 1 3 2 | 33 31 2 2 | 213 189 | 42137 | 0.013278 | | 4 1 1 1 | 2 13 1 3 | 2 99 | 64137 | -0.012229 | | 4 1 1 1 | 2 38 3 4 | 24 167 | 74155 | -0.021631 | | 4 1 1 1 | 4 38 3 4 | 26 167 | 74157 | -0.017133 | | 4 1 1 1 | 5 38 3 4 | 27 167 | 74158 | -0.019054 | | 4 1 1 1 | 8 38 3 4 | 30 167 | 74161 | -0.010058 | | 4 1 1 1 | 9 38 3 4 | 31 167 | 74162 | -0.011165 | | 4 1 1 1 | 1 38 4 4 | 34 167 | 74165 | 0.012229 | | 4 1 1 1 | 4 40 4 4 | 37 169 | 74462 | -0.020208 | | 4 1 1 1 | 5 40 4 4 | 38 169 | 74463 | 0.012935 | | 4 1 1 1 | 6 40 4 4 | 39 169 | 74464 | -0.009470 | | 4 1 1 1 | 7 40 4 4 | 40 169 | 74465 | -0.014474 | | 4 1 1 1 | 3 41 1 4 | 3 170 | 74575 | -0.015036 | | 4 1 1 1 | 6 2 3 5 | 28 174 | 75188 | -0.009339 | | 4 1 1 1 | 7 2 3 5 | 29 174 | 75189 | -0.009408 | | 4 1 1 1 | 9 4 4 5 | 42 176 | 75496 | -0.017349 | | 4 1 1 1 | 11 6 5 5 | 55 178 | 75803 | 0.011615 | | 3 1 2 1 | 3 28 2 2 | 81 71 | 60100 | -0.022815 | | 3 1 2 1 | 16 30 2 2 | 94 73 | 60407 | 0.012487 | | 3 1 2 1 | 22 36 1 4 | 77 165 | 73914 | 0.013374 | | 3 1 2 1 | 12 38 2 4 | 90 167 | 74221 | 0.039743 | | 3 1 2 1 | 13 38 2 4 | 91 167 | 74222 | -0.011047 | | 3 1 2 1 | 14 38 2 4 | 92 167 | 74223 | -0.011444 | | 3 1 2 1 | 15 38 2 4 | 93 167 | 74224 | 0.017409 | | 3 1 2 1 | 17 38 2 4 | 95 167 | 74226 | 0.017349 | | 3 1 2 1 | 18 38 2 4 | 96 167 | 74227 | 0.011651 | | 3 1 2 1 | 9 1 1 5 | 64 173 | 75077 | 0.009221 | | 2 1 3 1 | 3 28 2 2 | 127 71 | 60146 | 0.022815 | | 2 1 3 1 | 16 30 2 2 | 140 73 | 60453 | -0.012487 | | 2 1 3 1 | 2 12 1 3 | 103 98 | 64091 | 0.012229 | | 2 1 3 1 | 22 36 1 4 | 123 165 | 73960 | 0.013374 | | 2 1 3 1 | 23 36 1 4 | 124 165 | 73961 | 0.010205 | | 2 1 3 1 | 4 37 2 4 | 128 166 | 74112 | -0.017585 | | 2 1 3 1 | 5 37 2 4 | 129 166 | 74113 | 0.014600 | | 2 1 3 1 | 7 37 2 4 | 131 166 | 74115 | -0.013643 | | 2 1 3 1 | 8 37 2 4 | 132 166 | 74116 | -0.022815 | | 2 1 3 1 | 13 37 2 4 | 137 166 | 74121 | -0.012487 | | 2 1 3 1 | 12 38 2 4 | 136 167 | 74267 | 0.022992 | | 2 1 3 1 | 13 38 2 4 | 137 167 | 74268 | -0.011047 | | 2 1 3 1 | 15 38 2 4 | 139 167 | 74270 | 0.012874 | | 2 1 3 1 | 17 38 2 4 | 141 167 | 74272 | -0.017349 | | 2 1 3 1 | 19 3 2 5 | 143 175 | 75450 | 0.017349 | | 3 2 2 2 | 9 23 2 2 | 87 261 | 88036 | -0.013374 | | 3 2 2 2 | 10 23 2 2 | 88 261 | 88037 | -0.010205 | | 2 2 3 2 | 9 23 2 2 | 133 261 | 88082 | -0.013374 | | 4 3 1 3 | 1 2 4 1 | 34 263 | 88277 | 0.021631 | | 4 3 1 3 | 3 2 4 1 | 36 263 | 88279 | 0.017133 | | 4 3 1 3 | 4 2 4 1 | 37 263 | 88280 | 0.019054 | | 4 3 1 3 | 7 2 4 1 | 40 263 | 88283 | 0.010058 | | 4 3 1 3 | 8 2 4 1 | 41 263 | 88284 | 0.011165 | | 4 3 1 3 | 11 2 4 1 | 44 263 | 88287 | 0.012229 | | 4 3 1 3 | 1 3 1 1 | 1 264 | 88391 | 0.011444 | | 4 3 1 3 | 2 3 1 1 | 2 264 | 88392 | -0.017409 | | 4 3 1 3 | 4 3 1 1 | 4 264 | 88394 | -0.017349 | | 4 3 1 3 | 5 3 1 1 | 5 264 | 88395 | -0.011651 | | 4 3 1 3 | 3 4 5 1 | 47 265 | 88584 | 0.020208 | | 4 3 1 3 | 4 4 5 1 | 48 265 | 88585 | -0.012935 | | 4 3 1 3 | 5 4 5 1 | 49 265 | 88586 | 0.009470 | | 4 3 1 3 | 6 4 5 1 | 50 265 | 88587 | 0.014474 | | 4 3 1 3 | 6 11 1 1 | 6 272 | 89572 | 0.017349 | | 4 3 1 3 | 8 11 5 1 | 52 272 | 89618 | -0.017349 | | 4 3 1 3 | 8 13 2 1 | 19 274 | 89879 | -0.011615 | | 3 3 2 3 | 22 2 2 1 | 100 263 | 88343 | -0.022992 | | 3 3 2 3 | 23 2 2 1 | 101 263 | 88344 | 0.011047 | | 3 3 2 3 | 19 8 1 1 | 74 269 | 89199 | -0.009221 | | 2 3 3 3 | 14 1 2 1 | 138 262 | 88234 | 0.017585 | | 2 3 3 3 | 15 1 2 1 | 139 262 | 88235 | -0.014600 | | 2 3 3 3 | 17 1 2 1 | 141 262 | 88237 | 0.013643 | | 2 3 3 3 | 18 1 2 1 | 142 262 | 88238 | -0.022815 | | 2 3 3 3 | 23 1 2 1 | 147 262 | 88243 | -0.012487 | | 2 3 3 3 | 2 2 1 1 | 103 263 | 88346 | -0.012874 | | 2 3 3 3 | 4 2 1 1 | 105 263 | 88348 | 0.017349 | | 2 3 3 3 | 22 2 2 1 | 146 263 | 88389 | -0.039743 | | 2 3 3 3 | 23 2 2 1 | 147 263 | 88390 | 0.011047 | | 2 3 3 3 | 13 4 1 1 | 114 265 | 88651 | 0.015036 | | 2 3 3 3 | 15 8 2 1 | 139 269 | 89264 | 0.009339 | | 2 3 3 3 | 16 8 2 1 | 140 269 | 89265 | 0.009408 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9619 Printed all single excitations greater than 0.195192 Printed all double excitations greater than 0.008718 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.545352 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.505646 13.759340 2 0.508497 13.836903 3 0.545352 14.839794 Converged root to diff. -0.000001 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -459.946830635720346 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.7593 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.9660 % Double Excitation Contribution : 5.0340 % ||T1||/||T2|| : 4.3434 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 2 | 125 | | 0.676939 | | 3 2 | 1 2 | 79 | | 0.676939 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 22 36 1 4 | 77 165 | 73914 | 0.063056 | | 2 1 3 1 | 22 36 1 4 | 123 165 | 73960 | 0.054765 | | 3 2 2 2 | 9 23 2 2 | 87 261 | 88036 | 0.054765 | | 2 2 3 2 | 9 23 2 2 | 133 261 | 88082 | 0.063056 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9646 Printed all single excitations greater than 0.194901 Printed all double excitations greater than 0.044873 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.8369 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.1524 % Double Excitation Contribution : 4.8476 % ||T1||/||T2|| : 4.4304 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 2 | 125 | | 0.671658 | | 3 2 | 1 2 | 79 | | -0.671658 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 22 36 1 4 | 77 165 | 73914 | -0.051792 | | 2 1 3 1 | 22 36 1 4 | 123 165 | 73960 | -0.051792 | | 3 2 2 2 | 9 23 2 2 | 87 261 | 88036 | 0.051792 | | 2 2 3 2 | 9 23 2 2 | 133 261 | 88082 | 0.051792 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9555 Printed all single excitations greater than 0.195092 Printed all double excitations greater than 0.044035 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.8398 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.2500 % Double Excitation Contribution : 4.7500 % ||T1||/||T2|| : 4.4780 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 2 2 | 126 | | -0.667442 | | 3 2 | 2 2 | 80 | | 0.667442 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 2 5 4 | 94 71 | 15704 | 0.010338 | | 3 2 1 1 | 5 2 5 4 | 97 71 | 15707 | 0.010880 | | 3 2 1 1 | 2 2 4 5 | 71 94 | 20810 | -0.010338 | | 3 2 1 1 | 2 5 4 5 | 71 97 | 21479 | -0.010880 | | 1 2 3 1 | 22 2 1 4 | 159 71 | 15769 | -0.013509 | | 1 2 3 1 | 23 2 1 4 | 160 71 | 15770 | 0.016636 | | 1 2 3 1 | 25 2 1 4 | 162 71 | 15772 | -0.008868 | | 1 2 3 1 | 26 2 1 4 | 163 71 | 15773 | -0.035593 | | 1 2 3 1 | 27 2 1 4 | 164 71 | 15774 | 0.013878 | | 1 2 3 1 | 31 2 1 4 | 168 71 | 15778 | -0.016748 | | 1 2 3 1 | 33 2 2 4 | 213 71 | 15823 | 0.035593 | | 1 2 3 1 | 34 2 2 4 | 214 71 | 15824 | -0.016748 | | 1 2 3 1 | 26 2 1 5 | 163 94 | 20902 | 0.011720 | | 1 2 3 1 | 32 2 1 5 | 169 94 | 20908 | 0.019412 | | 1 2 3 1 | 33 2 2 5 | 213 94 | 20952 | -0.011720 | | 1 2 3 1 | 35 2 2 5 | 215 94 | 20954 | -0.019412 | | 1 2 3 1 | 22 3 1 5 | 159 95 | 21121 | -0.008781 | | 3 1 1 2 | 2 12 4 1 | 71 127 | 28169 | -0.035593 | | 3 1 1 2 | 2 12 5 1 | 94 127 | 28192 | 0.011720 | | 3 1 1 2 | 2 13 4 1 | 71 128 | 28392 | 0.016748 | | 3 1 1 2 | 2 14 5 1 | 94 129 | 28638 | 0.019412 | | 3 1 1 2 | 2 23 4 2 | 71 181 | 40211 | 0.013509 | | 3 1 1 2 | 3 23 5 2 | 95 181 | 40235 | 0.008781 | | 3 1 1 2 | 2 24 4 2 | 71 182 | 40434 | -0.016636 | | 3 1 1 2 | 2 26 4 2 | 71 184 | 40880 | 0.008868 | | 3 1 1 2 | 2 27 4 2 | 71 185 | 41103 | -0.035593 | | 3 1 1 2 | 2 27 5 2 | 94 185 | 41126 | 0.011720 | | 3 1 1 2 | 2 28 4 2 | 71 186 | 41326 | -0.013878 | | 3 1 1 2 | 2 32 4 2 | 71 190 | 42218 | -0.016748 | | 3 1 1 2 | 2 33 5 2 | 94 191 | 42464 | 0.019412 | | 1 1 3 2 | 22 12 1 1 | 159 127 | 28257 | 0.021956 | | 1 1 3 2 | 23 12 1 1 | 160 127 | 28258 | -0.013965 | | 1 1 3 2 | 25 12 1 1 | 162 127 | 28260 | 0.013075 | | 1 1 3 2 | 30 12 1 1 | 167 127 | 28265 | -0.013278 | | 1 1 3 2 | 26 23 1 2 | 163 181 | 40303 | 0.021956 | | 1 1 3 2 | 33 23 2 2 | 213 181 | 40353 | -0.021956 | | 1 1 3 2 | 26 24 1 2 | 163 182 | 40526 | -0.013965 | | 1 1 3 2 | 33 24 2 2 | 213 182 | 40576 | 0.013965 | | 1 1 3 2 | 26 26 1 2 | 163 184 | 40972 | 0.013075 | | 1 1 3 2 | 33 26 2 2 | 213 184 | 41022 | -0.013075 | | 1 1 3 2 | 22 27 1 2 | 159 185 | 41191 | 0.021956 | | 1 1 3 2 | 23 27 1 2 | 160 185 | 41192 | -0.013965 | | 1 1 3 2 | 25 27 1 2 | 162 185 | 41194 | 0.013075 | | 1 1 3 2 | 30 27 1 2 | 167 185 | 41199 | -0.013278 | | 1 1 3 2 | 26 31 1 2 | 163 189 | 42087 | -0.013278 | | 1 1 3 2 | 33 31 2 2 | 213 189 | 42137 | 0.013278 | | 4 1 1 1 | 2 13 1 3 | 2 99 | 64137 | -0.012229 | | 4 1 1 1 | 2 38 3 4 | 24 167 | 74155 | -0.021631 | | 4 1 1 1 | 4 38 3 4 | 26 167 | 74157 | -0.017133 | | 4 1 1 1 | 5 38 3 4 | 27 167 | 74158 | -0.019054 | | 4 1 1 1 | 8 38 3 4 | 30 167 | 74161 | -0.010058 | | 4 1 1 1 | 9 38 3 4 | 31 167 | 74162 | -0.011165 | | 4 1 1 1 | 1 38 4 4 | 34 167 | 74165 | 0.012229 | | 4 1 1 1 | 4 40 4 4 | 37 169 | 74462 | -0.020208 | | 4 1 1 1 | 5 40 4 4 | 38 169 | 74463 | 0.012935 | | 4 1 1 1 | 6 40 4 4 | 39 169 | 74464 | -0.009470 | | 4 1 1 1 | 7 40 4 4 | 40 169 | 74465 | -0.014474 | | 4 1 1 1 | 3 41 1 4 | 3 170 | 74575 | -0.015036 | | 4 1 1 1 | 6 2 3 5 | 28 174 | 75188 | -0.009339 | | 4 1 1 1 | 7 2 3 5 | 29 174 | 75189 | -0.009408 | | 4 1 1 1 | 9 4 4 5 | 42 176 | 75496 | -0.017349 | | 4 1 1 1 | 11 6 5 5 | 55 178 | 75803 | 0.011615 | | 3 1 2 1 | 3 28 2 2 | 81 71 | 60100 | -0.022815 | | 3 1 2 1 | 16 30 2 2 | 94 73 | 60407 | 0.012487 | | 3 1 2 1 | 22 36 1 4 | 77 165 | 73914 | 0.013374 | | 3 1 2 1 | 12 38 2 4 | 90 167 | 74221 | 0.039743 | | 3 1 2 1 | 13 38 2 4 | 91 167 | 74222 | -0.011047 | | 3 1 2 1 | 14 38 2 4 | 92 167 | 74223 | -0.011444 | | 3 1 2 1 | 15 38 2 4 | 93 167 | 74224 | 0.017409 | | 3 1 2 1 | 17 38 2 4 | 95 167 | 74226 | 0.017349 | | 3 1 2 1 | 18 38 2 4 | 96 167 | 74227 | 0.011651 | | 3 1 2 1 | 9 1 1 5 | 64 173 | 75077 | 0.009221 | | 2 1 3 1 | 3 28 2 2 | 127 71 | 60146 | 0.022815 | | 2 1 3 1 | 16 30 2 2 | 140 73 | 60453 | -0.012487 | | 2 1 3 1 | 2 12 1 3 | 103 98 | 64091 | 0.012229 | | 2 1 3 1 | 22 36 1 4 | 123 165 | 73960 | 0.013374 | | 2 1 3 1 | 23 36 1 4 | 124 165 | 73961 | 0.010205 | | 2 1 3 1 | 4 37 2 4 | 128 166 | 74112 | -0.017585 | | 2 1 3 1 | 5 37 2 4 | 129 166 | 74113 | 0.014600 | | 2 1 3 1 | 7 37 2 4 | 131 166 | 74115 | -0.013643 | | 2 1 3 1 | 8 37 2 4 | 132 166 | 74116 | -0.022815 | | 2 1 3 1 | 13 37 2 4 | 137 166 | 74121 | -0.012487 | | 2 1 3 1 | 12 38 2 4 | 136 167 | 74267 | 0.022992 | | 2 1 3 1 | 13 38 2 4 | 137 167 | 74268 | -0.011047 | | 2 1 3 1 | 15 38 2 4 | 139 167 | 74270 | 0.012874 | | 2 1 3 1 | 17 38 2 4 | 141 167 | 74272 | -0.017349 | | 2 1 3 1 | 19 3 2 5 | 143 175 | 75450 | 0.017349 | | 3 2 2 2 | 9 23 2 2 | 87 261 | 88036 | -0.013374 | | 3 2 2 2 | 10 23 2 2 | 88 261 | 88037 | -0.010205 | | 2 2 3 2 | 9 23 2 2 | 133 261 | 88082 | -0.013374 | | 4 3 1 3 | 1 2 4 1 | 34 263 | 88277 | 0.021631 | | 4 3 1 3 | 3 2 4 1 | 36 263 | 88279 | 0.017133 | | 4 3 1 3 | 4 2 4 1 | 37 263 | 88280 | 0.019054 | | 4 3 1 3 | 7 2 4 1 | 40 263 | 88283 | 0.010058 | | 4 3 1 3 | 8 2 4 1 | 41 263 | 88284 | 0.011165 | | 4 3 1 3 | 11 2 4 1 | 44 263 | 88287 | 0.012229 | | 4 3 1 3 | 1 3 1 1 | 1 264 | 88391 | 0.011444 | | 4 3 1 3 | 2 3 1 1 | 2 264 | 88392 | -0.017409 | | 4 3 1 3 | 4 3 1 1 | 4 264 | 88394 | -0.017349 | | 4 3 1 3 | 5 3 1 1 | 5 264 | 88395 | -0.011651 | | 4 3 1 3 | 3 4 5 1 | 47 265 | 88584 | 0.020208 | | 4 3 1 3 | 4 4 5 1 | 48 265 | 88585 | -0.012935 | | 4 3 1 3 | 5 4 5 1 | 49 265 | 88586 | 0.009470 | | 4 3 1 3 | 6 4 5 1 | 50 265 | 88587 | 0.014474 | | 4 3 1 3 | 6 11 1 1 | 6 272 | 89572 | 0.017349 | | 4 3 1 3 | 8 11 5 1 | 52 272 | 89618 | -0.017349 | | 4 3 1 3 | 8 13 2 1 | 19 274 | 89879 | -0.011615 | | 3 3 2 3 | 22 2 2 1 | 100 263 | 88343 | -0.022992 | | 3 3 2 3 | 23 2 2 1 | 101 263 | 88344 | 0.011047 | | 3 3 2 3 | 19 8 1 1 | 74 269 | 89199 | -0.009221 | | 2 3 3 3 | 14 1 2 1 | 138 262 | 88234 | 0.017585 | | 2 3 3 3 | 15 1 2 1 | 139 262 | 88235 | -0.014600 | | 2 3 3 3 | 17 1 2 1 | 141 262 | 88237 | 0.013643 | | 2 3 3 3 | 18 1 2 1 | 142 262 | 88238 | -0.022815 | | 2 3 3 3 | 23 1 2 1 | 147 262 | 88243 | -0.012487 | | 2 3 3 3 | 2 2 1 1 | 103 263 | 88346 | -0.012874 | | 2 3 3 3 | 4 2 1 1 | 105 263 | 88348 | 0.017349 | | 2 3 3 3 | 22 2 2 1 | 146 263 | 88389 | -0.039743 | | 2 3 3 3 | 23 2 2 1 | 147 263 | 88390 | 0.011047 | | 2 3 3 3 | 13 4 1 1 | 114 265 | 88651 | 0.015036 | | 2 3 3 3 | 15 8 2 1 | 139 269 | 89264 | 0.009339 | | 2 3 3 3 | 16 8 2 1 | 140 269 | 89265 | 0.009408 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9619 Printed all single excitations greater than 0.195192 Printed all double excitations greater than 0.008718 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= 0.508497 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.505692 13.760577 2 0.508535 13.837950 Converged root to diff. -0.000038 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -459.983647726441177 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.7606 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.9809 % Double Excitation Contribution : 5.0191 % ||T1||/||T2|| : 4.3502 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 2 | 125 | | 0.676993 | | 3 2 | 1 2 | 79 | | 0.676993 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 22 36 1 4 | 77 165 | 73914 | 0.062943 | | 2 1 3 1 | 22 36 1 4 | 123 165 | 73960 | 0.054635 | | 3 2 2 2 | 9 23 2 2 | 87 261 | 88036 | 0.054635 | | 2 2 3 2 | 9 23 2 2 | 133 261 | 88082 | 0.062943 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9646 Printed all single excitations greater than 0.194916 Printed all double excitations greater than 0.044807 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.8379 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.1665 % Double Excitation Contribution : 4.8335 % ||T1||/||T2|| : 4.4372 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 2 | 125 | | 0.671710 | | 3 2 | 1 2 | 79 | | -0.671710 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 22 36 1 4 | 77 165 | 73914 | -0.051664 | | 2 1 3 1 | 22 36 1 4 | 123 165 | 73960 | -0.051664 | | 3 2 2 2 | 9 23 2 2 | 87 261 | 88036 | 0.051664 | | 2 2 3 2 | 9 23 2 2 | 133 261 | 88082 | 0.051664 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9555 Printed all single excitations greater than 0.195107 Printed all double excitations greater than 0.043970 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.505692 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.505694 13.760628 Converged root to diff. -0.000002 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -459.986489246142071 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.7606 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.9809 % Double Excitation Contribution : 5.0191 % ||T1||/||T2|| : 4.3502 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 2 | 125 | | 0.676993 | | 3 2 | 1 2 | 79 | | 0.676993 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 22 36 1 4 | 77 165 | 73914 | 0.062943 | | 2 1 3 1 | 22 36 1 4 | 123 165 | 73960 | 0.054635 | | 3 2 2 2 | 9 23 2 2 | 87 261 | 88036 | 0.054635 | | 2 2 3 2 | 9 23 2 2 | 133 261 | 88082 | 0.062943 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9646 Printed all single excitations greater than 0.194916 Printed all double excitations greater than 0.044807 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 189863 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= 0.525011 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4934809400 13.4282994599 2 0.5095852556 13.8665201769 3 0.5243060772 14.2670941113 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -459.998702100111529 @@ 4 2 -459.982597784592883 @@ 4 3 -459.967876962920798 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.4283 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7155 % Double Excitation Contribution (+/-): 0.2555 % / 1.0290 % ||T1||/||T2|| : 8.7665 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 2 | 125 | | 0.674756 | | 3 2 | 1 2 | 79 | | 0.674756 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 22 36 1 4 | 77 165 | (-) 73914 | -0.024723 | | 2 2 3 2 | 9 23 2 2 | 133 261 | (-) 88082 | -0.024723 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9549 Printed all single excitations greater than 0.198711 Printed all double excitations greater than 0.022667 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.8665 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4775 % Double Excitation Contribution (+/-): 0.2749 % / 1.2476 % ||T1||/||T2|| : 8.0425 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 2 | 125 | | -0.685324 | | 3 2 | 1 2 | 79 | | 0.685324 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 22 36 1 4 | 77 165 | (-) 73914 | -0.030684 | | 2 2 3 2 | 9 23 2 2 | 133 261 | (-) 88082 | 0.030684 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9702 Printed all single excitations greater than 0.198472 Printed all double excitations greater than 0.024678 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.2671 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8376 % Double Excitation Contribution (+/-): 0.2058 % / 0.9565 % ||T1||/||T2|| : 9.2213 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 2 2 | 126 | | 0.667072 | | 3 2 | 2 2 | 80 | | 0.667072 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 2 5 4 | 94 71 | (-) 15704 | -0.005524 | | 3 2 1 1 | 5 2 5 4 | 97 71 | (-) 15707 | -0.005457 | | 3 2 1 1 | 2 2 4 5 | 71 94 | (-) 20810 | 0.005524 | | 3 2 1 1 | 2 5 4 5 | 71 97 | (-) 21479 | 0.005457 | | 1 2 3 1 | 23 2 1 4 | 160 71 | (-) 15770 | -0.005510 | | 1 2 3 1 | 26 2 1 4 | 163 71 | (-) 15773 | 0.009533 | | 1 2 3 1 | 31 2 1 4 | 168 71 | (-) 15778 | 0.006252 | | 1 2 3 1 | 33 2 2 4 | 213 71 | (+) 15823 | 0.005666 | | 1 2 3 1 | 33 2 2 4 | 213 71 | (-) 15823 | -0.017766 | | 1 2 3 1 | 34 2 2 4 | 214 71 | (-) 15824 | 0.008469 | | 1 2 3 1 | 22 2 1 5 | 159 94 | (-) 20898 | 0.006446 | | 1 2 3 1 | 30 2 1 5 | 167 94 | (-) 20906 | -0.005905 | | 1 2 3 1 | 33 2 2 5 | 213 94 | (-) 20952 | 0.005514 | | 1 2 3 1 | 35 2 2 5 | 215 94 | (-) 20954 | 0.009169 | | 1 2 3 1 | 22 3 1 5 | 159 95 | (-) 21121 | -0.005629 | | 3 1 1 2 | 2 12 4 1 | 71 127 | (+) 28169 | 0.005666 | | 3 1 1 2 | 2 12 4 1 | 71 127 | (-) 28169 | 0.017766 | | 3 1 1 2 | 2 12 5 1 | 94 127 | (-) 28192 | -0.005514 | | 3 1 1 2 | 2 13 4 1 | 71 128 | (-) 28392 | -0.008469 | | 3 1 1 2 | 2 14 5 1 | 94 129 | (-) 28638 | -0.009169 | | 3 1 1 2 | 2 23 5 2 | 94 181 | (-) 40234 | -0.006446 | | 3 1 1 2 | 3 23 5 2 | 95 181 | (-) 40235 | 0.005629 | | 3 1 1 2 | 2 24 4 2 | 71 182 | (-) 40434 | 0.005510 | | 3 1 1 2 | 2 27 4 2 | 71 185 | (-) 41103 | 0.009533 | | 3 1 1 2 | 2 31 5 2 | 94 189 | (-) 42018 | 0.005905 | | 3 1 1 2 | 2 32 4 2 | 71 190 | (-) 42218 | 0.006252 | | 1 1 3 2 | 32 12 1 1 | 169 127 | (-) 28267 | 0.005452 | | 1 1 3 2 | 26 14 1 1 | 163 129 | (-) 28707 | 0.004908 | | 1 1 3 2 | 26 23 1 2 | 163 181 | (-) 40303 | 0.012776 | | 1 1 3 2 | 26 24 1 2 | 163 182 | (-) 40526 | -0.007506 | | 1 1 3 2 | 26 26 1 2 | 163 184 | (-) 40972 | 0.007525 | | 1 1 3 2 | 22 27 1 2 | 159 185 | (+) 41191 | 0.004492 | | 1 1 3 2 | 22 27 1 2 | 159 185 | (-) 41191 | 0.012776 | | 1 1 3 2 | 23 27 1 2 | 160 185 | (+) 41192 | -0.005052 | | 1 1 3 2 | 23 27 1 2 | 160 185 | (-) 41192 | -0.007506 | | 1 1 3 2 | 25 27 1 2 | 162 185 | (-) 41194 | 0.007525 | | 1 1 3 2 | 29 27 1 2 | 166 185 | (-) 41198 | 0.004405 | | 1 1 3 2 | 30 27 1 2 | 167 185 | (-) 41199 | -0.006820 | | 1 1 3 2 | 35 27 2 2 | 215 185 | (-) 41247 | 0.004908 | | 1 1 3 2 | 26 30 1 2 | 163 188 | (-) 41864 | 0.004405 | | 1 1 3 2 | 26 31 1 2 | 163 189 | (+) 42087 | 0.006314 | | 1 1 3 2 | 26 31 1 2 | 163 189 | (-) 42087 | -0.006820 | | 1 1 3 2 | 23 33 1 2 | 160 191 | (+) 42530 | -0.004900 | | 1 1 3 2 | 33 33 2 2 | 213 191 | (-) 42583 | 0.005452 | | 4 1 1 1 | 2 36 2 4 | 13 165 | (-) 73850 | 0.004800 | | 4 1 1 1 | 2 38 3 4 | 24 167 | (+) 74155 | -0.010749 | | 4 1 1 1 | 2 38 3 4 | 24 167 | (-) 74155 | 0.010114 | | 4 1 1 1 | 3 38 3 4 | 25 167 | (+) 74156 | 0.006301 | | 4 1 1 1 | 4 38 3 4 | 26 167 | (+) 74157 | -0.005705 | | 4 1 1 1 | 4 38 3 4 | 26 167 | (-) 74157 | 0.008396 | | 4 1 1 1 | 5 38 3 4 | 27 167 | (+) 74158 | -0.007849 | | 4 1 1 1 | 5 38 3 4 | 27 167 | (-) 74158 | 0.009167 | | 4 1 1 1 | 6 38 3 4 | 28 167 | (-) 74159 | -0.004473 | | 4 1 1 1 | 8 38 3 4 | 30 167 | (-) 74161 | 0.005101 | | 4 1 1 1 | 9 38 3 4 | 31 167 | (-) 74162 | 0.005505 | | 4 1 1 1 | 1 38 4 4 | 34 167 | (-) 74165 | -0.006104 | | 4 1 1 1 | 4 40 4 4 | 37 169 | (+) 74462 | -0.004859 | | 4 1 1 1 | 4 40 4 4 | 37 169 | (-) 74462 | 0.009722 | | 4 1 1 1 | 5 40 4 4 | 38 169 | (-) 74463 | -0.006242 | | 4 1 1 1 | 6 40 4 4 | 39 169 | (-) 74464 | 0.004432 | | 4 1 1 1 | 7 40 4 4 | 40 169 | (-) 74465 | 0.006928 | | 4 1 1 1 | 3 41 1 4 | 3 170 | (-) 74575 | 0.005114 | | 4 1 1 1 | 6 2 3 5 | 28 174 | (-) 75188 | 0.004570 | | 3 1 2 1 | 22 36 1 4 | 77 165 | (-) 73914 | -0.007370 | | 3 1 2 1 | 12 38 2 4 | 90 167 | (-) 74221 | -0.018863 | | 3 1 2 1 | 15 38 2 4 | 93 167 | (-) 74224 | -0.007751 | | 3 1 2 1 | 17 38 2 4 | 95 167 | (-) 74226 | -0.005966 | | 3 1 2 1 | 9 1 1 5 | 64 173 | (+) 75077 | 0.004510 | | 3 1 2 1 | 9 1 1 5 | 64 173 | (-) 75077 | -0.004893 | | 2 1 3 1 | 22 36 1 4 | 123 165 | (-) 73960 | -0.006519 | | 2 1 3 1 | 23 36 1 4 | 124 165 | (+) 73961 | -0.006836 | | 2 1 3 1 | 4 37 2 4 | 128 166 | (-) 74112 | 0.008854 | | 2 1 3 1 | 5 37 2 4 | 129 166 | (-) 74113 | -0.007390 | | 2 1 3 1 | 7 37 2 4 | 131 166 | (-) 74115 | 0.006750 | | 2 1 3 1 | 8 37 2 4 | 132 166 | (+) 74116 | 0.006740 | | 2 1 3 1 | 8 37 2 4 | 132 166 | (-) 74116 | 0.011811 | | 2 1 3 1 | 13 37 2 4 | 137 166 | (-) 74121 | 0.006209 | | 2 1 3 1 | 12 38 2 4 | 136 167 | (-) 74267 | -0.011621 | | 2 1 3 1 | 13 38 2 4 | 137 167 | (-) 74268 | 0.004860 | | 2 1 3 1 | 15 38 2 4 | 139 167 | (-) 74270 | -0.006480 | | 2 1 3 1 | 17 38 2 4 | 141 167 | (-) 74272 | 0.008812 | | 4 2 1 2 | 1 23 3 2 | 23 261 | (-) 87972 | 0.004800 | | 3 2 2 2 | 9 23 2 2 | 87 261 | (-) 88036 | -0.006519 | | 2 2 3 2 | 9 23 2 2 | 133 261 | (-) 88082 | -0.007370 | | 4 3 1 3 | 1 2 4 1 | 34 263 | (+) 88277 | -0.010749 | | 4 3 1 3 | 1 2 4 1 | 34 263 | (-) 88277 | 0.010114 | | 4 3 1 3 | 2 2 4 1 | 35 263 | (+) 88278 | 0.006301 | | 4 3 1 3 | 3 2 4 1 | 36 263 | (+) 88279 | -0.005705 | | 4 3 1 3 | 3 2 4 1 | 36 263 | (-) 88279 | 0.008396 | | 4 3 1 3 | 4 2 4 1 | 37 263 | (+) 88280 | -0.007849 | | 4 3 1 3 | 4 2 4 1 | 37 263 | (-) 88280 | 0.009167 | | 4 3 1 3 | 5 2 4 1 | 38 263 | (-) 88281 | 0.004473 | | 4 3 1 3 | 7 2 4 1 | 40 263 | (-) 88283 | 0.005101 | | 4 3 1 3 | 8 2 4 1 | 41 263 | (-) 88284 | 0.005505 | | 4 3 1 3 | 11 2 4 1 | 44 263 | (-) 88287 | 0.006104 | | 4 3 1 3 | 2 3 1 1 | 2 264 | (-) 88392 | -0.007751 | | 4 3 1 3 | 4 3 1 1 | 4 264 | (-) 88394 | -0.005966 | | 4 3 1 3 | 3 4 5 1 | 47 265 | (+) 88584 | -0.004859 | | 4 3 1 3 | 3 4 5 1 | 47 265 | (-) 88584 | 0.009722 | | 4 3 1 3 | 4 4 5 1 | 48 265 | (-) 88585 | -0.006242 | | 4 3 1 3 | 5 4 5 1 | 49 265 | (-) 88586 | 0.004432 | | 4 3 1 3 | 6 4 5 1 | 50 265 | (-) 88587 | 0.006928 | | 3 3 2 3 | 22 2 2 1 | 100 263 | (+) 88343 | 0.006836 | | 3 3 2 3 | 22 2 2 1 | 100 263 | (-) 88343 | -0.011621 | | 3 3 2 3 | 23 2 2 1 | 101 263 | (-) 88344 | 0.004860 | | 3 3 2 3 | 19 8 1 1 | 74 269 | (+) 89199 | 0.004510 | | 3 3 2 3 | 19 8 1 1 | 74 269 | (-) 89199 | -0.004893 | | 2 3 3 3 | 14 1 2 1 | 138 262 | (-) 88234 | 0.008854 | | 2 3 3 3 | 15 1 2 1 | 139 262 | (-) 88235 | -0.007390 | | 2 3 3 3 | 17 1 2 1 | 141 262 | (-) 88237 | 0.006750 | | 2 3 3 3 | 18 1 2 1 | 142 262 | (+) 88238 | -0.006740 | | 2 3 3 3 | 18 1 2 1 | 142 262 | (-) 88238 | -0.011811 | | 2 3 3 3 | 23 1 2 1 | 147 262 | (-) 88243 | -0.006209 | | 2 3 3 3 | 2 2 1 1 | 103 263 | (-) 88346 | -0.006480 | | 2 3 3 3 | 4 2 1 1 | 105 263 | (-) 88348 | 0.008812 | | 2 3 3 3 | 22 2 2 1 | 146 263 | (-) 88389 | -0.018863 | | 2 3 3 3 | 13 4 1 1 | 114 265 | (-) 88651 | 0.005114 | | 2 3 3 3 | 15 8 2 1 | 139 269 | (-) 89264 | 0.004570 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9471 Printed all single excitations greater than 0.198834 Printed all double excitations greater than 0.004312 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.524306 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.493481 13.428288 2 0.509585 13.866507 3 0.524306 14.267089 Converged root to diff. 0.000000 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -459.967877160512160 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.4283 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7155 % Double Excitation Contribution (+/-): 0.2555 % / 1.0290 % ||T1||/||T2|| : 8.7665 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 2 | 125 | | 0.674756 | | 3 2 | 1 2 | 79 | | 0.674756 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 22 36 1 4 | 77 165 | (-) 73914 | -0.024723 | | 2 2 3 2 | 9 23 2 2 | 133 261 | (-) 88082 | -0.024723 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9549 Printed all single excitations greater than 0.198711 Printed all double excitations greater than 0.022667 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.8665 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4775 % Double Excitation Contribution (+/-): 0.2749 % / 1.2476 % ||T1||/||T2|| : 8.0425 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 2 | 125 | | -0.685324 | | 3 2 | 1 2 | 79 | | 0.685324 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 22 36 1 4 | 77 165 | (-) 73914 | -0.030684 | | 2 2 3 2 | 9 23 2 2 | 133 261 | (-) 88082 | 0.030684 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9702 Printed all single excitations greater than 0.198472 Printed all double excitations greater than 0.024678 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.2671 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8376 % Double Excitation Contribution (+/-): 0.2058 % / 0.9565 % ||T1||/||T2|| : 9.2213 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 2 2 | 126 | | 0.667073 | | 3 2 | 2 2 | 80 | | 0.667073 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 2 5 4 | 94 71 | (-) 15704 | -0.005524 | | 3 2 1 1 | 5 2 5 4 | 97 71 | (-) 15707 | -0.005457 | | 3 2 1 1 | 2 2 4 5 | 71 94 | (-) 20810 | 0.005524 | | 3 2 1 1 | 2 5 4 5 | 71 97 | (-) 21479 | 0.005457 | | 1 2 3 1 | 23 2 1 4 | 160 71 | (-) 15770 | -0.005510 | | 1 2 3 1 | 26 2 1 4 | 163 71 | (-) 15773 | 0.009533 | | 1 2 3 1 | 31 2 1 4 | 168 71 | (-) 15778 | 0.006252 | | 1 2 3 1 | 33 2 2 4 | 213 71 | (+) 15823 | 0.005666 | | 1 2 3 1 | 33 2 2 4 | 213 71 | (-) 15823 | -0.017766 | | 1 2 3 1 | 34 2 2 4 | 214 71 | (-) 15824 | 0.008469 | | 1 2 3 1 | 22 2 1 5 | 159 94 | (-) 20898 | 0.006446 | | 1 2 3 1 | 30 2 1 5 | 167 94 | (-) 20906 | -0.005905 | | 1 2 3 1 | 33 2 2 5 | 213 94 | (-) 20952 | 0.005514 | | 1 2 3 1 | 35 2 2 5 | 215 94 | (-) 20954 | 0.009169 | | 1 2 3 1 | 22 3 1 5 | 159 95 | (-) 21121 | -0.005629 | | 3 1 1 2 | 2 12 4 1 | 71 127 | (+) 28169 | 0.005666 | | 3 1 1 2 | 2 12 4 1 | 71 127 | (-) 28169 | 0.017766 | | 3 1 1 2 | 2 12 5 1 | 94 127 | (-) 28192 | -0.005514 | | 3 1 1 2 | 2 13 4 1 | 71 128 | (-) 28392 | -0.008469 | | 3 1 1 2 | 2 14 5 1 | 94 129 | (-) 28638 | -0.009169 | | 3 1 1 2 | 2 23 5 2 | 94 181 | (-) 40234 | -0.006446 | | 3 1 1 2 | 3 23 5 2 | 95 181 | (-) 40235 | 0.005629 | | 3 1 1 2 | 2 24 4 2 | 71 182 | (-) 40434 | 0.005510 | | 3 1 1 2 | 2 27 4 2 | 71 185 | (-) 41103 | 0.009533 | | 3 1 1 2 | 2 31 5 2 | 94 189 | (-) 42018 | 0.005905 | | 3 1 1 2 | 2 32 4 2 | 71 190 | (-) 42218 | 0.006252 | | 1 1 3 2 | 32 12 1 1 | 169 127 | (-) 28267 | 0.005452 | | 1 1 3 2 | 26 14 1 1 | 163 129 | (-) 28707 | 0.004908 | | 1 1 3 2 | 26 23 1 2 | 163 181 | (-) 40303 | 0.012776 | | 1 1 3 2 | 26 24 1 2 | 163 182 | (-) 40526 | -0.007506 | | 1 1 3 2 | 26 26 1 2 | 163 184 | (-) 40972 | 0.007525 | | 1 1 3 2 | 22 27 1 2 | 159 185 | (+) 41191 | 0.004492 | | 1 1 3 2 | 22 27 1 2 | 159 185 | (-) 41191 | 0.012776 | | 1 1 3 2 | 23 27 1 2 | 160 185 | (+) 41192 | -0.005052 | | 1 1 3 2 | 23 27 1 2 | 160 185 | (-) 41192 | -0.007506 | | 1 1 3 2 | 25 27 1 2 | 162 185 | (-) 41194 | 0.007525 | | 1 1 3 2 | 29 27 1 2 | 166 185 | (-) 41198 | 0.004405 | | 1 1 3 2 | 30 27 1 2 | 167 185 | (-) 41199 | -0.006820 | | 1 1 3 2 | 35 27 2 2 | 215 185 | (-) 41247 | 0.004908 | | 1 1 3 2 | 26 30 1 2 | 163 188 | (-) 41864 | 0.004405 | | 1 1 3 2 | 26 31 1 2 | 163 189 | (+) 42087 | 0.006314 | | 1 1 3 2 | 26 31 1 2 | 163 189 | (-) 42087 | -0.006820 | | 1 1 3 2 | 23 33 1 2 | 160 191 | (+) 42530 | -0.004900 | | 1 1 3 2 | 33 33 2 2 | 213 191 | (-) 42583 | 0.005452 | | 4 1 1 1 | 2 36 2 4 | 13 165 | (-) 73850 | 0.004800 | | 4 1 1 1 | 2 38 3 4 | 24 167 | (+) 74155 | -0.010749 | | 4 1 1 1 | 2 38 3 4 | 24 167 | (-) 74155 | 0.010114 | | 4 1 1 1 | 3 38 3 4 | 25 167 | (+) 74156 | 0.006301 | | 4 1 1 1 | 4 38 3 4 | 26 167 | (+) 74157 | -0.005705 | | 4 1 1 1 | 4 38 3 4 | 26 167 | (-) 74157 | 0.008396 | | 4 1 1 1 | 5 38 3 4 | 27 167 | (+) 74158 | -0.007849 | | 4 1 1 1 | 5 38 3 4 | 27 167 | (-) 74158 | 0.009167 | | 4 1 1 1 | 6 38 3 4 | 28 167 | (-) 74159 | -0.004473 | | 4 1 1 1 | 8 38 3 4 | 30 167 | (-) 74161 | 0.005101 | | 4 1 1 1 | 9 38 3 4 | 31 167 | (-) 74162 | 0.005505 | | 4 1 1 1 | 1 38 4 4 | 34 167 | (-) 74165 | -0.006104 | | 4 1 1 1 | 4 40 4 4 | 37 169 | (+) 74462 | -0.004859 | | 4 1 1 1 | 4 40 4 4 | 37 169 | (-) 74462 | 0.009722 | | 4 1 1 1 | 5 40 4 4 | 38 169 | (-) 74463 | -0.006242 | | 4 1 1 1 | 6 40 4 4 | 39 169 | (-) 74464 | 0.004432 | | 4 1 1 1 | 7 40 4 4 | 40 169 | (-) 74465 | 0.006928 | | 4 1 1 1 | 3 41 1 4 | 3 170 | (-) 74575 | 0.005114 | | 4 1 1 1 | 6 2 3 5 | 28 174 | (-) 75188 | 0.004570 | | 3 1 2 1 | 22 36 1 4 | 77 165 | (-) 73914 | -0.007370 | | 3 1 2 1 | 12 38 2 4 | 90 167 | (-) 74221 | -0.018863 | | 3 1 2 1 | 15 38 2 4 | 93 167 | (-) 74224 | -0.007751 | | 3 1 2 1 | 17 38 2 4 | 95 167 | (-) 74226 | -0.005966 | | 3 1 2 1 | 9 1 1 5 | 64 173 | (+) 75077 | 0.004510 | | 3 1 2 1 | 9 1 1 5 | 64 173 | (-) 75077 | -0.004893 | | 2 1 3 1 | 22 36 1 4 | 123 165 | (-) 73960 | -0.006519 | | 2 1 3 1 | 23 36 1 4 | 124 165 | (+) 73961 | -0.006836 | | 2 1 3 1 | 4 37 2 4 | 128 166 | (-) 74112 | 0.008854 | | 2 1 3 1 | 5 37 2 4 | 129 166 | (-) 74113 | -0.007390 | | 2 1 3 1 | 7 37 2 4 | 131 166 | (-) 74115 | 0.006750 | | 2 1 3 1 | 8 37 2 4 | 132 166 | (+) 74116 | 0.006740 | | 2 1 3 1 | 8 37 2 4 | 132 166 | (-) 74116 | 0.011811 | | 2 1 3 1 | 13 37 2 4 | 137 166 | (-) 74121 | 0.006209 | | 2 1 3 1 | 12 38 2 4 | 136 167 | (-) 74267 | -0.011621 | | 2 1 3 1 | 13 38 2 4 | 137 167 | (-) 74268 | 0.004860 | | 2 1 3 1 | 15 38 2 4 | 139 167 | (-) 74270 | -0.006480 | | 2 1 3 1 | 17 38 2 4 | 141 167 | (-) 74272 | 0.008812 | | 4 2 1 2 | 1 23 3 2 | 23 261 | (-) 87972 | 0.004800 | | 3 2 2 2 | 9 23 2 2 | 87 261 | (-) 88036 | -0.006519 | | 2 2 3 2 | 9 23 2 2 | 133 261 | (-) 88082 | -0.007370 | | 4 3 1 3 | 1 2 4 1 | 34 263 | (+) 88277 | -0.010749 | | 4 3 1 3 | 1 2 4 1 | 34 263 | (-) 88277 | 0.010114 | | 4 3 1 3 | 2 2 4 1 | 35 263 | (+) 88278 | 0.006301 | | 4 3 1 3 | 3 2 4 1 | 36 263 | (+) 88279 | -0.005705 | | 4 3 1 3 | 3 2 4 1 | 36 263 | (-) 88279 | 0.008396 | | 4 3 1 3 | 4 2 4 1 | 37 263 | (+) 88280 | -0.007849 | | 4 3 1 3 | 4 2 4 1 | 37 263 | (-) 88280 | 0.009167 | | 4 3 1 3 | 5 2 4 1 | 38 263 | (-) 88281 | 0.004473 | | 4 3 1 3 | 7 2 4 1 | 40 263 | (-) 88283 | 0.005101 | | 4 3 1 3 | 8 2 4 1 | 41 263 | (-) 88284 | 0.005505 | | 4 3 1 3 | 11 2 4 1 | 44 263 | (-) 88287 | 0.006104 | | 4 3 1 3 | 2 3 1 1 | 2 264 | (-) 88392 | -0.007751 | | 4 3 1 3 | 4 3 1 1 | 4 264 | (-) 88394 | -0.005966 | | 4 3 1 3 | 3 4 5 1 | 47 265 | (+) 88584 | -0.004859 | | 4 3 1 3 | 3 4 5 1 | 47 265 | (-) 88584 | 0.009722 | | 4 3 1 3 | 4 4 5 1 | 48 265 | (-) 88585 | -0.006242 | | 4 3 1 3 | 5 4 5 1 | 49 265 | (-) 88586 | 0.004432 | | 4 3 1 3 | 6 4 5 1 | 50 265 | (-) 88587 | 0.006928 | | 3 3 2 3 | 22 2 2 1 | 100 263 | (+) 88343 | 0.006836 | | 3 3 2 3 | 22 2 2 1 | 100 263 | (-) 88343 | -0.011621 | | 3 3 2 3 | 23 2 2 1 | 101 263 | (-) 88344 | 0.004860 | | 3 3 2 3 | 19 8 1 1 | 74 269 | (+) 89199 | 0.004510 | | 3 3 2 3 | 19 8 1 1 | 74 269 | (-) 89199 | -0.004893 | | 2 3 3 3 | 14 1 2 1 | 138 262 | (-) 88234 | 0.008854 | | 2 3 3 3 | 15 1 2 1 | 139 262 | (-) 88235 | -0.007390 | | 2 3 3 3 | 17 1 2 1 | 141 262 | (-) 88237 | 0.006750 | | 2 3 3 3 | 18 1 2 1 | 142 262 | (+) 88238 | -0.006740 | | 2 3 3 3 | 18 1 2 1 | 142 262 | (-) 88238 | -0.011811 | | 2 3 3 3 | 23 1 2 1 | 147 262 | (-) 88243 | -0.006209 | | 2 3 3 3 | 2 2 1 1 | 103 263 | (-) 88346 | -0.006480 | | 2 3 3 3 | 4 2 1 1 | 105 263 | (-) 88348 | 0.008812 | | 2 3 3 3 | 22 2 2 1 | 146 263 | (-) 88389 | -0.018863 | | 2 3 3 3 | 13 4 1 1 | 114 265 | (-) 88651 | 0.005114 | | 2 3 3 3 | 15 8 2 1 | 139 269 | (-) 89264 | 0.004570 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9471 Printed all single excitations greater than 0.198834 Printed all double excitations greater than 0.004312 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= 0.509585 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.493472 13.428054 2 0.509602 13.866977 Converged root to diff. -0.000017 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -459.982581012862113 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.4281 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7155 % Double Excitation Contribution (+/-): 0.2555 % / 1.0290 % ||T1||/||T2|| : 8.7665 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 2 | 125 | | 0.674756 | | 3 2 | 1 2 | 79 | | 0.674756 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 22 36 1 4 | 77 165 | (-) 73914 | -0.024723 | | 2 2 3 2 | 9 23 2 2 | 133 261 | (-) 88082 | -0.024723 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9549 Printed all single excitations greater than 0.198711 Printed all double excitations greater than 0.022667 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.8670 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4793 % Double Excitation Contribution (+/-): 0.2745 % / 1.2462 % ||T1||/||T2|| : 8.0473 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 2 | 125 | | -0.685331 | | 3 2 | 1 2 | 79 | | 0.685331 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 22 36 1 4 | 77 165 | (-) 73914 | -0.030660 | | 2 2 3 2 | 9 23 2 2 | 133 261 | (-) 88082 | 0.030660 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9702 Printed all single excitations greater than 0.198473 Printed all double excitations greater than 0.024663 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.493472 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.493510 13.429083 Converged root to diff. -0.000038 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -459.998673312700703 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.4291 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7184 % Double Excitation Contribution (+/-): 0.2549 % / 1.0267 % ||T1||/||T2|| : 8.7765 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 2 | 125 | | 0.674768 | | 3 2 | 1 2 | 79 | | 0.674768 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 22 36 1 4 | 77 165 | (-) 73914 | -0.024677 | | 2 2 3 2 | 9 23 2 2 | 133 261 | (-) 88082 | -0.024677 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9549 Printed all single excitations greater than 0.198714 Printed all double excitations greater than 0.022642 ******************************************************************************* ******************************************************************************* * * * * * SUMMARY OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* Total SCF energy: -460.1095117127 Total MP2 energy: -460.4653666230 Total CC2 energy: -460.4666675984 +=============================================================================+ | sym. | Exci. | CC2 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.4488586 | 12.21407 | 98513.085 | 96.86 | | ^1A1 | 2 | 0.5109783 | 13.90443 | 112146.764 | 97.37 | | ^1A1 | 3 | 0.5553635 | 15.11221 | 121888.206 | 97.25 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.3584916 | 9.75505 | 78679.812 | 99.34 | | ^3A1 | 2 | 0.4773367 | 12.98899 | 104763.294 | 99.30 | | ^3A1 | 3 | 0.4975308 | 13.53850 | 109195.384 | 99.15 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.2856328 | 7.77246 | 62689.148 | 96.51 | | ^1B1 | 2 | 0.4285706 | 11.66200 | 94060.374 | 96.55 | | ^1B1 | 3 | 0.4749740 | 12.92470 | 104244.744 | 96.69 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.2637914 | 7.17813 | 57895.523 | 99.06 | | ^3B1 | 2 | 0.4072344 | 11.08141 | 89377.625 | 99.04 | | ^3B1 | 3 | 0.4662998 | 12.68866 | 102340.971 | 98.96 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.2856328 | 7.77246 | 62689.148 | 96.51 | | ^1B2 | 2 | 0.4285706 | 11.66200 | 94060.374 | 96.55 | | ^1B2 | 3 | 0.4749740 | 12.92470 | 104244.744 | 96.69 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.2637914 | 7.17813 | 57895.523 | 99.06 | | ^3B2 | 2 | 0.4072344 | 11.08141 | 89377.625 | 99.04 | | ^3B2 | 3 | 0.4662998 | 12.68866 | 102340.971 | 98.96 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.5109782 | 13.90442 | 112146.754 | 96.87 | | ^1A2 | 2 | 0.5139482 | 13.98524 | 112798.599 | 97.02 | | ^1A2 | 3 | 0.5522633 | 15.02785 | 121207.778 | 97.21 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.4975302 | 13.53849 | 109195.260 | 99.15 | | ^3A2 | 2 | 0.5151891 | 14.01901 | 113070.926 | 99.02 | | ^3A2 | 3 | 0.5289398 | 14.39318 | 116088.872 | 99.27 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -460.0178089517 2 ^1A1 -459.9556893412 3 ^1A1 -459.9113040652 1 ^3A1 -460.1081759943 2 ^3A1 -459.9893309039 3 ^3A1 -459.9691368163 1 ^1B1 -460.1810348213 2 ^1B1 -460.0380969968 3 ^1B1 -459.9916935909 1 ^3B1 -460.2028761815 2 ^3B1 -460.0594331702 3 ^3B1 -460.0003678189 1 ^1B2 -460.1810348213 2 ^1B2 -460.0380969968 3 ^1B2 -459.9916935909 1 ^3B2 -460.2028761815 2 ^3B2 -460.0594331702 3 ^3B2 -460.0003678189 1 ^1A2 -459.9556893848 2 ^1A2 -459.9527193612 3 ^1A2 -459.9144043220 1 ^3A2 -459.9691373820 2 ^3A2 -459.9514785467 3 ^3A2 -459.9377277734 Total SCF energy: -460.1095117127 Total RSTAR energy: -460.4666675984 Total CCSD energy: -460.4806151466 +=============================================================================+ | sym. | Exci. | CCSD Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.4460437 | 12.13747 | 97895.285 | 95.62 | | ^1A1 | 2 | 0.5078639 | 13.81968 | 111463.250 | 96.47 | | ^1A1 | 3 | 0.5507142 | 14.98570 | 120867.800 | 96.17 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.3554403 | 9.67202 | 78010.134 | 99.13 | | ^3A1 | 2 | 0.4754369 | 12.93730 | 104346.337 | 99.14 | | ^3A1 | 3 | 0.4951041 | 13.47247 | 108662.793 | 98.96 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.2824506 | 7.68587 | 61990.734 | 95.04 | | ^1B1 | 2 | 0.4261831 | 11.59703 | 93536.382 | 95.59 | | ^1B1 | 3 | 0.4733125 | 12.87949 | 103880.092 | 95.91 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.2614807 | 7.11525 | 57388.374 | 98.78 | | ^3B1 | 2 | 0.4053768 | 11.03086 | 88969.917 | 98.87 | | ^3B1 | 3 | 0.4649631 | 12.65229 | 102047.612 | 98.81 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.2824506 | 7.68587 | 61990.734 | 95.04 | | ^1B2 | 2 | 0.4261831 | 11.59703 | 93536.382 | 95.59 | | ^1B2 | 3 | 0.4733125 | 12.87949 | 103880.092 | 95.91 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.2614807 | 7.11525 | 57388.374 | 98.78 | | ^3B2 | 2 | 0.4053768 | 11.03086 | 88969.917 | 98.87 | | ^3B2 | 3 | 0.4649631 | 12.65229 | 102047.612 | 98.81 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.5078642 | 13.81969 | 111463.310 | 95.87 | | ^1A2 | 2 | 0.5106757 | 13.89619 | 112080.368 | 96.06 | | ^1A2 | 3 | 0.5467345 | 14.87740 | 119994.352 | 95.99 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.4951041 | 13.47247 | 108662.798 | 98.96 | | ^3A2 | 2 | 0.5114196 | 13.91644 | 112243.626 | 98.77 | | ^3A2 | 3 | 0.5250114 | 14.28629 | 115226.672 | 99.03 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -460.0345714034 2 ^1A1 -459.9727512060 3 ^1A1 -459.9299009230 1 ^3A1 -460.1251748176 2 ^3A1 -460.0051782464 3 ^3A1 -459.9855110289 1 ^1B1 -460.1981645773 2 ^1B1 -460.0544320271 3 ^1B1 -460.0073026181 1 ^3B1 -460.2191344736 2 ^3B1 -460.0752383725 3 ^3B1 -460.0156520085 1 ^1B2 -460.1981645773 2 ^1B2 -460.0544320271 3 ^1B2 -460.0073026181 1 ^3B2 -460.2191344736 2 ^3B2 -460.0752383725 3 ^3B2 -460.0156520085 1 ^1A2 -459.9727509350 2 ^1A2 -459.9699394122 3 ^1A2 -459.9338806434 1 ^3A2 -459.9855110069 2 ^3A2 -459.9691955527 3 ^3A2 -459.9556037951 Total SCF energy: -460.1095117127 Total RSTAR energy: -460.4806151466 Total CC3 energy: -460.4921830402 +=============================================================================+ | sym. | Exci. | CC3 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.4434979 | 12.06819 | 97336.532 | 94.65 | | ^1A1 | 2 | 0.5056960 | 13.76069 | 110987.431 | 95.73 | | ^1A1 | 3 | 0.5493506 | 14.94859 | 120568.528 | 95.44 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.3553316 | 9.66906 | 77986.261 | 98.96 | | ^3A1 | 2 | 0.4745301 | 12.91262 | 104147.325 | 98.96 | | ^3A1 | 3 | 0.4935070 | 13.42901 | 108312.264 | 98.72 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.2791822 | 7.59693 | 61273.410 | 93.94 | | ^1B1 | 2 | 0.4236659 | 11.52854 | 92983.925 | 94.59 | | ^1B1 | 3 | 0.4706456 | 12.80692 | 103294.759 | 94.93 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.2594402 | 7.05973 | 56940.534 | 98.51 | | ^3B1 | 2 | 0.4037831 | 10.98750 | 88620.157 | 98.59 | | ^3B1 | 3 | 0.4627499 | 12.59206 | 101561.858 | 98.48 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.2791822 | 7.59693 | 61273.410 | 93.94 | | ^1B2 | 2 | 0.4236659 | 11.52854 | 92983.925 | 94.59 | | ^1B2 | 3 | 0.4706456 | 12.80692 | 103294.759 | 94.93 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.2594402 | 7.05973 | 56940.534 | 98.51 | | ^3B2 | 2 | 0.4037831 | 10.98750 | 88620.157 | 98.59 | | ^3B2 | 3 | 0.4627499 | 12.59206 | 101561.858 | 98.48 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.5056938 | 13.76063 | 110986.958 | 94.98 | | ^1A2 | 2 | 0.5085353 | 13.83795 | 111610.599 | 95.17 | | ^1A2 | 3 | 0.5453524 | 14.83979 | 119691.017 | 95.25 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.4935097 | 13.42908 | 108312.865 | 98.72 | | ^3A2 | 2 | 0.5096020 | 13.86698 | 111844.716 | 98.48 | | ^3A2 | 3 | 0.5243059 | 14.26709 | 115071.839 | 98.84 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -460.0486851659 2 ^1A1 -459.9864870896 3 ^1A1 -459.9428323995 1 ^3A1 -460.1368514865 2 ^3A1 -460.0176529062 3 ^3A1 -459.9986760480 1 ^1B1 -460.2130008408 2 ^1B1 -460.0685171021 3 ^1B1 -460.0215374839 1 ^3B1 -460.2327428750 2 ^3B1 -460.0883998924 3 ^3B1 -460.0294331629 1 ^1B2 -460.2130008408 2 ^1B2 -460.0685171021 3 ^1B2 -460.0215374839 1 ^3B2 -460.2327428750 2 ^3B2 -460.0883998924 3 ^3B2 -460.0294331629 1 ^1A2 -459.9864892461 2 ^1A2 -459.9836477264 3 ^1A2 -459.9468306357 1 ^3A2 -459.9986733127 2 ^3A2 -459.9825810129 3 ^3A2 -459.9678771605 1 a.u. = 27.21138 eV. 1 a.u. = 219474.62934 cm-1. ******************************************************************************* ******************************************************************************* * * * * * END OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* CPU and wall time for CC : 44625.591 11623.456 Date and time (Linux) : Wed Jan 22 22:28:20 2020 Host name : nazare070.cluster .-------------------------------------. | End of Coupled Cluster Section (CC) | `-------------------------------------' Total CPU time used in DALTON: 12 hours 23 minutes 49 seconds Total wall time used in DALTON: 3 hours 13 minutes 44 seconds Date and time (Linux) : Wed Jan 22 22:28:20 2020 Host name : nazare070.cluster