************************************************************************ *************** 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 18:38:19 2020 Host name : nazare086.cluster * Work memory size : 1280000000 = 9.537 gigabytes. * Directories for basis set searches: 1) /home/CEISAM/jacquemin-d/TITOU/HCl/QZ-FC 2) /home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis Compilation information ----------------------- Who compiled | blondel-a Host | jaws.cluster System | Linux-3.10.0-862.9.1.el7.x86_64 CMake generator | Unix Makefiles Processor | x86_64 64-bit integers | ON MPI | OFF Fortran compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/ifort Fortran compiler version | ifort (IFORT) 18.0.3 20180410 C compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/icc C compiler version | icc (ICC) 18.0.3 20180410 C++ compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/icpc C++ compiler version | icpc (ICC) 18.0.3 20180410 Static linking | ON Last Git revision | 9303ffee678b31bc7478a34c517e03bc6fdd0083 Git branch | master Configuration time | 2018-07-26 15:11:23.544354 Content of the .dal input file ---------------------------------- **DALTON INPUT .RUN WAVE FUNCTIONS **INTEGRALS .DIPLEN .DEROVL .DERHAM **WAVE FUNCTIONS .CC *CC INP .CC2 .CCSD .CC3 .FREEZE 5 0 *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 0.13 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 2.08 seconds Total CPU time used in HERMIT: 2.43 seconds Total wall time used in HERMIT: 0.62 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 18:38:20 2020 Host name : nazare086.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 -Implicit frozen core calculation -Excitation energies calculated *********************************************** ***** DIIS acceleration of SCF iterations ***** *********************************************** C1-DIIS algorithm; max error vectors = 8 Automatic occupation of symmetries with 18 electrons. Iter Total energy Error norm Delta(E) SCF occupation ----------------------------------------------------------------------------- Calculating AOSUPINT (Precalculated AO two-electron integrals are transformed to P-supermatrix elements. Threshold for discarding integrals : 1.00D-12 ) CPU time used in FORMSUP is 0.83 seconds WALL time used in FORMSUP is 0.25 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 : 1.426 0.400 .-----------------------------------. | --- 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 18:38:20 2020 Host name : nazare086.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 : 1.49 seconds Total wall time used in SIRIUS : 0.42 seconds Date and time (Linux) : Wed Jan 22 18:38:20 2020 Host name : nazare086.cluster NOTE: 1 informational messages have been issued. Check output, result, and error files for "INFO". .---------------------------------------. | End of Wave Function Section (SIRIUS) | `---------------------------------------' .------------------------------------------. | Starting in Coupled Cluster Section (CC) | `------------------------------------------' ******************************************************************************* ******************************************************************************* * * * * * START OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* I am freezing! Freezing HF-orbital 1 of symmetry 1 and with orbital energy -104.8509 Freezing HF-orbital 2 of symmetry 1 and with orbital energy -10.5751 Freezing HF-orbital 3 of symmetry 1 and with orbital energy -8.0421 Freezing HF-orbital 74 of symmetry 3 and with orbital energy -8.0405 Freezing HF-orbital 49 of symmetry 2 and with orbital energy -8.0405 In total frozen-core per symmetry-class: 3 1 1 0 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 132 Number of t2 amplitudes : 21224 Total number of amplitudes in ccsd : 21356 Iter. 1: Coupled cluster MP2 energy : -460.3342560635408063 Iter. 1: Coupled cluster CC2 energy : -460.3342266180695219 Iter. 2: Coupled cluster CC2 energy : -460.3348844667951312 Iter. 3: Coupled cluster CC2 energy : -460.3349610623752710 Iter. 4: Coupled cluster CC2 energy : -460.3349540490324330 Iter. 5: Coupled cluster CC2 energy : -460.3349534384810227 Iter. 6: Coupled cluster CC2 energy : -460.3349536349273876 Iter. 7: Coupled cluster CC2 energy : -460.3349535709972429 Iter. 8: Coupled cluster CC2 energy : -460.3349535716421883 CC2 energy converged to within 0.10D-07 is -460.334953571642 Final 2-norm of the CC vector function: 1.02873722D-06 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -460.1095117127 Total MP2 energy: -460.3342560635 Total CC2 energy: -460.3349535716 +--------------------------------------------+ ! 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: 21356 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 44 Start vector guessed from diagonal ... selected element no. 87 Start vector guessed from diagonal ... selected element no.110 SYMMETRY CLASS NR. 1 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4493965241 12.2287014790 2 0.5112012997 13.9104949745 3 0.5556134742 15.1190117196 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -459.885557047573798 @@ 1 2 -459.823752271953822 @@ 1 3 -459.779340097408067 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.2287 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8874 % Double Excitation Contribution : 3.1126 % ||T1||/||T2|| : 5.5792 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 44 | | 0.914623 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 2 | 44 44 | 990 | -0.040060 | | 1 1 1 1 | 3 1 2 2 | 46 44 | 1079 | -0.043189 | | 2 1 2 1 | 2 1 1 1 | 88 1 | 3829 | 0.037794 | | 3 1 3 1 | 2 1 1 1 | 111 1 | 6106 | 0.037794 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9181 Printed all single excitations greater than 0.196863 Printed all double excitations greater than 0.035285 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.9105 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.3874 % Double Excitation Contribution : 2.6126 % ||T1||/||T2|| : 6.1055 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 87 | | 0.686647 | | 3 3 | 1 1 | 110 | | -0.686647 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 1 1 1 1 | 87 87 | 3828 | 0.047491 | | 3 3 3 3 | 1 1 1 1 | 110 110 | 6105 | -0.047491 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9734 Printed all single excitations greater than 0.197370 Printed all double excitations greater than 0.032327 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.1190 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.2742 % Double Excitation Contribution : 2.7258 % ||T1||/||T2|| : 5.9739 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 2 1 | 88 | | 0.683314 | | 3 3 | 2 1 | 111 | | -0.683314 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 2 1 1 1 | 88 1 | 3829 | -0.012340 | | 2 1 2 1 | 2 2 1 1 | 88 2 | 3830 | 0.010205 | | 2 1 2 1 | 2 4 1 1 | 88 4 | 3832 | -0.010138 | | 2 1 2 1 | 2 1 1 2 | 88 44 | 3872 | -0.018445 | | 2 1 2 1 | 3 1 1 2 | 89 44 | 3960 | -0.017465 | | 2 1 2 1 | 3 2 1 2 | 89 45 | 3961 | 0.010812 | | 2 1 2 1 | 5 2 1 2 | 91 45 | 4140 | 0.008479 | | 2 1 2 1 | 7 2 1 2 | 93 45 | 4323 | -0.007354 | | 2 1 2 1 | 2 3 1 2 | 88 46 | 3874 | -0.015299 | | 2 1 2 1 | 3 3 1 2 | 89 46 | 3962 | -0.009485 | | 2 1 2 1 | 2 4 1 2 | 88 47 | 3875 | -0.016410 | | 2 1 2 1 | 3 4 1 2 | 89 47 | 3963 | -0.012374 | | 2 1 2 1 | 2 7 1 2 | 88 50 | 3878 | -0.009255 | | 2 1 2 1 | 2 8 1 2 | 88 51 | 3879 | -0.008876 | | 3 1 3 1 | 2 1 1 1 | 111 1 | 6106 | 0.012340 | | 3 1 3 1 | 2 2 1 1 | 111 2 | 6107 | -0.010205 | | 3 1 3 1 | 2 4 1 1 | 111 4 | 6109 | 0.010138 | | 3 1 3 1 | 2 1 1 2 | 111 44 | 6149 | 0.018445 | | 3 1 3 1 | 3 1 1 2 | 112 44 | 6260 | 0.017465 | | 3 1 3 1 | 3 2 1 2 | 112 45 | 6261 | -0.010812 | | 3 1 3 1 | 5 2 1 2 | 114 45 | 6486 | -0.008479 | | 3 1 3 1 | 7 2 1 2 | 116 45 | 6715 | 0.007354 | | 3 1 3 1 | 2 3 1 2 | 111 46 | 6151 | 0.015299 | | 3 1 3 1 | 3 3 1 2 | 112 46 | 6262 | 0.009485 | | 3 1 3 1 | 2 4 1 2 | 111 47 | 6152 | 0.016410 | | 3 1 3 1 | 3 4 1 2 | 112 47 | 6263 | 0.012374 | | 3 1 3 1 | 2 7 1 2 | 111 50 | 6155 | 0.009255 | | 3 1 3 1 | 2 8 1 2 | 111 51 | 6156 | 0.008876 | | 2 2 2 2 | 1 1 1 1 | 87 87 | 3828 | 0.009309 | | 2 2 2 2 | 2 1 1 1 | 88 87 | 3915 | 0.028916 | | 2 2 2 2 | 3 1 1 1 | 89 87 | 4003 | 0.008703 | | 2 2 2 2 | 5 1 1 1 | 91 87 | 4182 | -0.012476 | | 2 2 2 2 | 2 2 1 1 | 88 88 | 3916 | -0.011705 | | 2 2 2 2 | 3 2 1 1 | 89 88 | 4004 | -0.019309 | | 2 2 2 2 | 4 2 1 1 | 90 88 | 4093 | 0.017714 | | 2 2 2 2 | 5 2 1 1 | 91 88 | 4183 | -0.011977 | | 2 2 2 2 | 7 2 1 1 | 93 88 | 4366 | 0.016743 | | 2 2 2 2 | 9 2 1 1 | 95 88 | 4553 | -0.007505 | | 2 2 2 2 | 5 4 1 1 | 91 90 | 4185 | -0.008813 | | 3 2 3 2 | 2 1 1 1 | 111 87 | 6192 | -0.019487 | | 3 2 3 2 | 1 2 1 1 | 110 88 | 6083 | 0.019487 | | 3 2 3 2 | 4 2 1 1 | 113 88 | 6416 | 0.009781 | | 3 2 3 2 | 2 4 1 1 | 111 90 | 6195 | -0.009781 | | 3 3 3 3 | 1 1 1 1 | 110 110 | 6105 | -0.009309 | | 3 3 3 3 | 2 1 1 1 | 111 110 | 6215 | -0.028916 | | 3 3 3 3 | 3 1 1 1 | 112 110 | 6326 | -0.008703 | | 3 3 3 3 | 5 1 1 1 | 114 110 | 6551 | 0.012476 | | 3 3 3 3 | 2 2 1 1 | 111 111 | 6216 | 0.011705 | | 3 3 3 3 | 3 2 1 1 | 112 111 | 6327 | 0.019309 | | 3 3 3 3 | 4 2 1 1 | 113 111 | 6439 | -0.017714 | | 3 3 3 3 | 5 2 1 1 | 114 111 | 6552 | 0.011977 | | 3 3 3 3 | 7 2 1 1 | 116 111 | 6781 | -0.016743 | | 3 3 3 3 | 9 2 1 1 | 118 111 | 7014 | 0.007505 | | 3 3 3 3 | 5 4 1 1 | 114 113 | 6554 | 0.008813 | | 2 2 1 1 | 2 1 1 1 | 2 1 | 8780 | 0.008877 | | 2 2 1 1 | 2 2 2 1 | 25 2 | 9080 | 0.025688 | | 2 2 1 1 | 3 2 2 1 | 26 2 | 9105 | -0.007207 | | 2 2 1 1 | 5 2 2 1 | 28 2 | 9158 | 0.009790 | | 1 2 2 1 | 1 2 1 1 | 47 2 | 9861 | -0.009157 | | 1 2 2 1 | 2 2 1 1 | 48 2 | 9908 | 0.012457 | | 1 2 2 1 | 5 2 1 1 | 51 2 | 10055 | -0.017174 | | 1 2 2 1 | 6 2 1 1 | 52 2 | 10106 | 0.010377 | | 1 2 2 1 | 10 2 1 1 | 56 2 | 10320 | -0.010204 | | 1 2 2 1 | 5 2 1 2 | 51 25 | 10078 | 0.007794 | | 1 2 2 1 | 9 2 1 2 | 55 25 | 10288 | -0.007044 | | 1 2 2 1 | 1 3 1 2 | 47 26 | 9885 | -0.006734 | | 4 2 3 1 | 1 2 1 1 | 90 2 | 12785 | 0.028029 | | 4 2 3 1 | 2 2 1 1 | 91 2 | 12875 | -0.012344 | | 4 2 3 1 | 1 2 1 2 | 90 25 | 12808 | -0.008268 | | 4 2 3 1 | 3 2 1 2 | 92 25 | 12989 | -0.015611 | | 1 1 2 2 | 5 1 1 1 | 51 47 | 10100 | -0.010141 | | 1 1 2 2 | 5 2 1 1 | 51 48 | 10101 | 0.007923 | | 1 1 2 2 | 9 5 1 1 | 55 51 | 10314 | 0.011250 | | 1 1 2 2 | 11 5 1 1 | 57 51 | 10425 | 0.017151 | | 4 4 3 3 | 3 1 1 1 | 92 90 | 13054 | -0.017638 | | 3 3 1 1 | 2 1 1 1 | 2 1 | 13830 | -0.008877 | | 3 3 1 1 | 2 2 2 1 | 25 2 | 14130 | -0.025688 | | 3 3 1 1 | 3 2 2 1 | 26 2 | 14155 | 0.007207 | | 3 3 1 1 | 5 2 2 1 | 28 2 | 14208 | -0.009790 | | 4 3 2 1 | 1 2 1 1 | 47 2 | 14911 | -0.028029 | | 4 3 2 1 | 2 2 1 1 | 48 2 | 14958 | 0.012344 | | 4 3 2 1 | 1 2 1 2 | 47 25 | 14934 | 0.008268 | | 4 3 2 1 | 3 2 1 2 | 49 25 | 15029 | 0.015611 | | 1 3 3 1 | 1 2 1 1 | 58 2 | 15483 | 0.009157 | | 1 3 3 1 | 2 2 1 1 | 59 2 | 15541 | -0.012457 | | 1 3 3 1 | 5 2 1 1 | 62 2 | 15721 | -0.017174 | | 1 3 3 1 | 6 2 1 1 | 63 2 | 15783 | -0.010377 | | 1 3 3 1 | 10 2 1 1 | 67 2 | 16041 | -0.010204 | | 1 3 3 1 | 5 2 1 2 | 62 25 | 15744 | 0.007794 | | 1 3 3 1 | 9 2 1 2 | 66 25 | 15998 | 0.007044 | | 1 3 3 1 | 1 3 1 2 | 58 26 | 15507 | 0.006734 | | 4 4 2 2 | 3 1 1 1 | 49 47 | 15051 | 0.017638 | | 1 1 3 3 | 5 1 1 1 | 62 58 | 15777 | -0.010141 | | 1 1 3 3 | 5 2 1 1 | 62 59 | 15778 | 0.007923 | | 1 1 3 3 | 9 5 1 1 | 66 62 | 16035 | 0.011250 | | 1 1 3 3 | 11 5 1 1 | 68 62 | 16168 | -0.017151 | | 3 4 2 1 | 2 1 1 1 | 24 1 | 19155 | -0.014815 | | 3 4 2 1 | 2 2 1 1 | 24 2 | 19156 | 0.007770 | | 3 4 2 1 | 2 3 1 2 | 24 14 | 19168 | 0.008929 | | 2 4 3 1 | 2 1 1 1 | 47 1 | 19960 | 0.014815 | | 2 4 3 1 | 2 2 1 1 | 47 2 | 19961 | -0.007770 | | 2 4 3 1 | 2 3 1 2 | 47 14 | 19973 | -0.008929 | | 3 3 2 2 | 6 2 1 1 | 28 24 | 19280 | 0.012076 | | 2 3 3 2 | 6 2 1 1 | 51 24 | 20177 | 0.008678 | | 2 3 3 2 | 2 6 1 1 | 47 28 | 19987 | -0.008678 | | 2 2 3 3 | 6 2 1 1 | 51 47 | 20200 | -0.012076 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9763 Printed all single excitations greater than 0.197255 Printed all double excitations greater than 0.006604 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 42580 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 44 Start vector guessed from diagonal ... selected element no. 87 Start vector guessed from diagonal ... selected element no.110 SYMMETRY CLASS NR. 1 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3588370371 9.7644524857 2 0.4771493805 12.9838951189 3 0.4975631521 13.5393820995 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -459.976116534525659 @@ 1 2 -459.857804191122511 @@ 1 3 -459.837390419579833 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.7645 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3525 % Double Excitation Contribution (+/-): 0.1825 % / 0.4650 % ||T1||/||T2|| : 12.3873 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 44 | | 0.846852 | | 1 1 | 2 2 | 45 | | -0.351382 | | 1 1 | 3 2 | 46 | | 0.211232 | | 1 1 | 4 2 | 47 | | 0.298962 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.004081 | | 1 1 1 1 | 1 1 2 1 | 44 1 | (-) 947 | 0.012705 | | 1 1 1 1 | 2 1 2 1 | 45 1 | (+) 991 | -0.006711 | | 1 1 1 1 | 2 1 2 1 | 45 1 | (-) 991 | -0.015625 | | 1 1 1 1 | 3 1 2 1 | 46 1 | (-) 1036 | 0.010393 | | 1 1 1 1 | 4 1 2 1 | 47 1 | (+) 1082 | 0.008918 | | 1 1 1 1 | 4 1 2 1 | 47 1 | (-) 1082 | 0.005807 | | 1 1 1 1 | 6 1 2 1 | 49 1 | (+) 1177 | -0.003625 | | 1 1 1 1 | 6 1 2 1 | 49 1 | (-) 1177 | -0.008085 | | 1 1 1 1 | 8 1 2 1 | 51 1 | (+) 1276 | 0.006680 | | 1 1 1 1 | 9 1 2 1 | 52 1 | (-) 1327 | -0.004332 | | 1 1 1 1 | 12 1 2 1 | 55 1 | (-) 1486 | 0.003786 | | 1 1 1 1 | 2 2 2 1 | 45 2 | (-) 992 | 0.005887 | | 1 1 1 1 | 3 2 2 1 | 46 2 | (-) 1037 | -0.003736 | | 1 1 1 1 | 1 3 2 1 | 44 3 | (-) 949 | -0.003609 | | 1 1 1 1 | 6 3 2 1 | 49 3 | (-) 1179 | -0.003344 | | 1 1 1 1 | 1 4 2 1 | 44 4 | (-) 950 | 0.004640 | | 1 1 1 1 | 2 4 2 1 | 45 4 | (-) 994 | -0.005174 | | 1 1 1 1 | 3 4 2 1 | 46 4 | (-) 1039 | 0.003863 | | 1 1 1 1 | 1 6 2 1 | 44 6 | (-) 952 | 0.004249 | | 1 1 1 1 | 1 7 2 1 | 44 7 | (-) 953 | -0.004156 | | 1 1 1 1 | 2 1 2 2 | 45 44 | (-) 1034 | -0.004135 | | 1 1 1 1 | 3 1 2 2 | 46 44 | (-) 1079 | -0.006522 | | 1 1 1 1 | 4 1 2 2 | 47 44 | (-) 1125 | -0.006174 | | 1 1 1 1 | 6 1 2 2 | 49 44 | (-) 1220 | 0.005290 | | 1 1 1 1 | 9 1 2 2 | 52 44 | (-) 1370 | -0.008750 | | 1 1 1 1 | 12 1 2 2 | 55 44 | (-) 1529 | -0.004465 | | 1 1 1 1 | 6 2 2 2 | 49 45 | (-) 1221 | -0.005579 | | 1 1 1 1 | 9 2 2 2 | 52 45 | (-) 1371 | 0.003521 | | 1 1 1 1 | 6 3 2 2 | 49 46 | (-) 1222 | 0.004460 | | 1 1 1 1 | 6 4 2 2 | 49 47 | (-) 1223 | 0.007709 | | 1 1 1 1 | 12 4 2 2 | 55 47 | (-) 1532 | -0.003502 | | 1 1 1 1 | 8 6 2 2 | 51 49 | (-) 1324 | -0.005300 | | 2 1 2 1 | 2 1 1 1 | 88 1 | (+) 3829 | 0.009338 | | 2 1 2 1 | 2 1 1 1 | 88 1 | (-) 3829 | 0.015484 | | 2 1 2 1 | 3 1 1 1 | 89 1 | (+) 3917 | -0.003721 | | 2 1 2 1 | 3 1 1 1 | 89 1 | (-) 3917 | -0.005864 | | 2 1 2 1 | 5 1 1 1 | 91 1 | (+) 4096 | 0.003913 | | 2 1 2 1 | 5 1 1 1 | 91 1 | (-) 4096 | 0.006770 | | 2 1 2 1 | 2 2 1 1 | 88 2 | (+) 3830 | -0.003642 | | 2 1 2 1 | 2 2 1 1 | 88 2 | (-) 3830 | -0.006028 | | 2 1 2 1 | 2 3 1 1 | 88 3 | (-) 3831 | 0.003252 | | 2 1 2 1 | 2 4 1 1 | 88 4 | (-) 3832 | 0.004664 | | 2 1 2 1 | 1 1 1 2 | 87 44 | (+) 3785 | 0.011959 | | 2 1 2 1 | 1 1 1 2 | 87 44 | (-) 3785 | 0.012679 | | 2 1 2 1 | 2 1 1 2 | 88 44 | (-) 3872 | -0.004125 | | 2 1 2 1 | 3 1 1 2 | 89 44 | (+) 3960 | -0.003799 | | 2 1 2 1 | 4 1 1 2 | 90 44 | (+) 4049 | 0.005794 | | 2 1 2 1 | 4 1 1 2 | 90 44 | (-) 4049 | 0.006042 | | 2 1 2 1 | 3 2 1 2 | 89 45 | (+) 3961 | 0.004914 | | 2 1 2 1 | 2 4 1 2 | 88 47 | (-) 3875 | -0.003713 | | 2 1 2 1 | 3 5 1 2 | 89 48 | (+) 3964 | -0.005272 | | 2 1 2 1 | 2 6 1 2 | 88 49 | (+) 3877 | -0.008363 | | 2 1 2 1 | 2 6 1 2 | 88 49 | (-) 3877 | -0.006613 | | 2 1 2 1 | 3 6 1 2 | 89 49 | (+) 3965 | 0.003375 | | 2 1 2 1 | 1 8 1 2 | 87 51 | (-) 3792 | -0.003294 | | 2 1 2 1 | 2 8 1 2 | 88 51 | (+) 3879 | -0.003330 | | 2 1 2 1 | 2 12 1 2 | 88 55 | (+) 3883 | 0.003797 | | 3 1 3 1 | 2 1 1 1 | 111 1 | (+) 6106 | 0.009338 | | 3 1 3 1 | 2 1 1 1 | 111 1 | (-) 6106 | 0.015484 | | 3 1 3 1 | 3 1 1 1 | 112 1 | (+) 6217 | -0.003721 | | 3 1 3 1 | 3 1 1 1 | 112 1 | (-) 6217 | -0.005864 | | 3 1 3 1 | 5 1 1 1 | 114 1 | (+) 6442 | 0.003913 | | 3 1 3 1 | 5 1 1 1 | 114 1 | (-) 6442 | 0.006770 | | 3 1 3 1 | 2 2 1 1 | 111 2 | (+) 6107 | -0.003642 | | 3 1 3 1 | 2 2 1 1 | 111 2 | (-) 6107 | -0.006028 | | 3 1 3 1 | 2 3 1 1 | 111 3 | (-) 6108 | 0.003252 | | 3 1 3 1 | 2 4 1 1 | 111 4 | (-) 6109 | 0.004664 | | 3 1 3 1 | 1 1 1 2 | 110 44 | (+) 6039 | 0.011959 | | 3 1 3 1 | 1 1 1 2 | 110 44 | (-) 6039 | 0.012679 | | 3 1 3 1 | 2 1 1 2 | 111 44 | (-) 6149 | -0.004125 | | 3 1 3 1 | 3 1 1 2 | 112 44 | (+) 6260 | -0.003799 | | 3 1 3 1 | 4 1 1 2 | 113 44 | (+) 6372 | 0.005794 | | 3 1 3 1 | 4 1 1 2 | 113 44 | (-) 6372 | 0.006042 | | 3 1 3 1 | 3 2 1 2 | 112 45 | (+) 6261 | 0.004914 | | 3 1 3 1 | 2 4 1 2 | 111 47 | (-) 6152 | -0.003713 | | 3 1 3 1 | 3 5 1 2 | 112 48 | (+) 6264 | 0.005272 | | 3 1 3 1 | 2 6 1 2 | 111 49 | (+) 6154 | -0.008363 | | 3 1 3 1 | 2 6 1 2 | 111 49 | (-) 6154 | -0.006613 | | 3 1 3 1 | 3 6 1 2 | 112 49 | (+) 6265 | 0.003375 | | 3 1 3 1 | 1 8 1 2 | 110 51 | (-) 6046 | -0.003294 | | 3 1 3 1 | 2 8 1 2 | 111 51 | (+) 6156 | -0.003330 | | 3 1 3 1 | 2 12 1 2 | 111 55 | (+) 6160 | 0.003797 | | 2 2 1 1 | 3 2 2 2 | 26 25 | (-) 9128 | 0.004132 | | 1 2 2 1 | 1 2 1 1 | 47 2 | (-) 9861 | -0.005857 | | 1 2 2 1 | 1 5 1 1 | 47 5 | (-) 9864 | -0.003431 | | 1 2 2 1 | 1 1 1 2 | 47 24 | (-) 9883 | -0.003751 | | 1 2 2 1 | 5 1 1 2 | 51 24 | (-) 10077 | -0.003952 | | 1 2 2 1 | 1 3 1 2 | 47 26 | (-) 9885 | -0.003512 | | 1 2 2 1 | 5 3 1 2 | 51 26 | (-) 10079 | 0.006102 | | 4 2 3 1 | 1 1 1 2 | 90 24 | (-) 12807 | 0.003952 | | 4 2 3 1 | 1 3 1 2 | 90 26 | (+) 12809 | -0.005272 | | 4 2 3 1 | 1 3 1 2 | 90 26 | (-) 12809 | -0.006102 | | 1 1 2 2 | 5 1 1 1 | 51 47 | (-) 10100 | 0.005189 | | 4 1 3 2 | 1 1 1 1 | 90 47 | (-) 12830 | -0.005189 | | 3 3 1 1 | 3 2 2 2 | 26 25 | (-) 14178 | 0.004132 | | 4 3 2 1 | 1 1 1 2 | 47 24 | (-) 14933 | 0.003952 | | 4 3 2 1 | 1 3 1 2 | 47 26 | (+) 14935 | -0.005272 | | 4 3 2 1 | 1 3 1 2 | 47 26 | (-) 14935 | -0.006102 | | 1 3 3 1 | 1 2 1 1 | 58 2 | (-) 15483 | -0.005857 | | 1 3 3 1 | 1 5 1 1 | 58 5 | (-) 15486 | -0.003431 | | 1 3 3 1 | 1 1 1 2 | 58 24 | (-) 15505 | -0.003751 | | 1 3 3 1 | 5 1 1 2 | 62 24 | (-) 15743 | 0.003952 | | 1 3 3 1 | 1 3 1 2 | 58 26 | (-) 15507 | -0.003512 | | 1 3 3 1 | 5 3 1 2 | 62 26 | (-) 15745 | -0.006102 | | 1 4 3 2 | 1 1 1 1 | 58 47 | (-) 15528 | 0.005189 | | 1 1 3 3 | 5 1 1 1 | 62 58 | (-) 15777 | -0.005189 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9894 Printed all single excitations greater than 0.199351 Printed all double excitations greater than 0.003219 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.9839 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3139 % Double Excitation Contribution (+/-): 0.2692 % / 0.4169 % ||T1||/||T2|| : 12.0313 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 87 | | 0.665563 | | 3 3 | 1 1 | 110 | | 0.665563 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 110 87 | (+) 6082 | 0.028660 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9417 Printed all single excitations greater than 0.199313 Printed all double excitations greater than 0.016566 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.5394 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1563 % Double Excitation Contribution (+/-): 0.2216 % / 0.6221 % ||T1||/||T2|| : 10.8410 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 87 | | -0.677635 | | 3 3 | 1 1 | 110 | | 0.677635 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 110 87 | (-) 6082 | -0.035286 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9590 Printed all single excitations greater than 0.199155 Printed all double excitations greater than 0.018370 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 20100 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 47 Start vector guessed from diagonal ... selected element no. 48 Start vector guessed from diagonal ... selected element no. 49 SYMMETRY CLASS NR. 2 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2862043600 7.7880168015 2 0.4286735097 11.6647995735 3 0.4753097803 12.9338370510 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -460.048749211680217 @@ 2 2 -459.906280061926907 @@ 2 3 -459.859643791324856 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.7880 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.5300 % Double Excitation Contribution : 3.4700 % ||T1||/||T2|| : 5.2743 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 47 | | 0.918337 | | 1 2 | 2 1 | 48 | | -0.233634 | | 1 2 | 4 1 | 50 | | 0.221255 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 16 19 1 2 | 16 62 | 6116 | -0.055883 | | 2 1 1 1 | 19 19 1 2 | 19 62 | 6119 | -0.038789 | | 1 1 2 1 | 13 19 1 2 | 59 62 | 6159 | 0.051342 | | 1 1 2 1 | 36 19 1 2 | 82 62 | 6182 | 0.041639 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9777 Printed all single excitations greater than 0.196499 Printed all double excitations greater than 0.037256 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.6648 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.5692 % Double Excitation Contribution : 3.4308 % ||T1||/||T2|| : 5.3054 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 47 | | 0.261452 | | 1 2 | 2 1 | 48 | | 0.718787 | | 1 2 | 3 1 | 49 | | -0.594893 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 23 22 1 2 | 23 65 | 6423 | -0.045012 | | 4 1 3 1 | 2 20 1 2 | 91 63 | 6291 | 0.050437 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9713 Printed all single excitations greater than 0.196539 Printed all double excitations greater than 0.037045 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.9338 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.7148 % Double Excitation Contribution : 3.2852 % ||T1||/||T2|| : 5.4258 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 2 1 | 48 | | 0.607668 | | 1 2 | 3 1 | 49 | | 0.762764 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 23 22 1 2 | 23 65 | 6423 | 0.060792 | | 2 1 1 1 | 23 22 2 2 | 46 65 | 6446 | 0.043372 | | 4 1 3 1 | 2 20 1 2 | 91 63 | 6291 | 0.040925 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9789 Printed all single excitations greater than 0.196687 Printed all double excitations greater than 0.036250 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 40100 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 47 Start vector guessed from diagonal ... selected element no. 48 Start vector guessed from diagonal ... selected element no. 49 SYMMETRY CLASS NR. 2 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2639569795 7.1826347838 2 0.4073322957 11.0840755991 3 0.4664376259 12.6924134486 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -460.070996592153278 @@ 2 2 -459.927621275952390 @@ 2 3 -459.868515945732725 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.1826 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0664 % Double Excitation Contribution (+/-): 0.2242 % / 0.7094 % ||T1||/||T2|| : 10.3008 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 47 | | 0.899518 | | 1 2 | 2 1 | 48 | | -0.296528 | | 1 2 | 4 1 | 50 | | 0.256431 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 16 19 1 2 | 16 62 | (-) 6116 | 0.023636 | | 1 1 2 1 | 13 19 1 2 | 59 62 | (-) 6159 | -0.025352 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9818 Printed all single excitations greater than 0.199064 Printed all double excitations greater than 0.019325 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.0841 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0473 % Double Excitation Contribution (+/-): 0.2670 % / 0.6857 % ||T1||/||T2|| : 10.1964 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 47 | | 0.316088 | | 1 2 | 2 1 | 48 | | 0.670796 | | 1 2 | 3 1 | 49 | | -0.636098 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.004318 | | 2 1 1 1 | 1 32 2 1 | 24 32 | (+) 3124 | -0.005652 | | 2 1 1 1 | 16 19 1 2 | 16 62 | (-) 6116 | 0.012630 | | 2 1 1 1 | 18 19 1 2 | 18 62 | (-) 6118 | 0.011567 | | 2 1 1 1 | 19 19 1 2 | 19 62 | (-) 6119 | 0.008170 | | 2 1 1 1 | 22 19 1 2 | 22 62 | (-) 6122 | 0.004332 | | 2 1 1 1 | 5 20 1 2 | 5 63 | (-) 6205 | 0.010885 | | 2 1 1 1 | 7 20 1 2 | 7 63 | (-) 6207 | -0.007595 | | 2 1 1 1 | 8 20 1 2 | 8 63 | (-) 6208 | 0.006859 | | 2 1 1 1 | 9 20 1 2 | 9 63 | (-) 6209 | 0.004189 | | 2 1 1 1 | 11 20 1 2 | 11 63 | (-) 6211 | -0.004047 | | 2 1 1 1 | 14 21 1 2 | 14 64 | (+) 6314 | 0.009526 | | 2 1 1 1 | 14 21 1 2 | 14 64 | (-) 6314 | -0.015659 | | 2 1 1 1 | 15 21 1 2 | 15 64 | (+) 6315 | -0.006106 | | 2 1 1 1 | 15 21 1 2 | 15 64 | (-) 6315 | 0.007602 | | 2 1 1 1 | 17 21 1 2 | 17 64 | (+) 6317 | 0.005934 | | 2 1 1 1 | 17 21 1 2 | 17 64 | (-) 6317 | -0.008047 | | 2 1 1 1 | 14 21 2 2 | 37 64 | (-) 6337 | -0.008937 | | 2 1 1 1 | 16 21 2 2 | 39 64 | (-) 6339 | 0.003979 | | 2 1 1 1 | 17 21 2 2 | 40 64 | (-) 6340 | -0.006724 | | 2 1 1 1 | 18 21 2 2 | 41 64 | (-) 6341 | -0.004283 | | 2 1 1 1 | 23 22 1 2 | 23 65 | (-) 6423 | 0.012443 | | 2 1 1 1 | 2 22 2 2 | 25 65 | (-) 6425 | -0.005043 | | 2 1 1 1 | 3 22 2 2 | 26 65 | (-) 6426 | 0.006941 | | 2 1 1 1 | 23 22 2 2 | 46 65 | (+) 6446 | -0.006997 | | 2 1 1 1 | 23 22 2 2 | 46 65 | (-) 6446 | 0.014283 | | 2 1 1 1 | 12 23 1 2 | 12 66 | (+) 6512 | 0.008802 | | 2 1 1 1 | 13 23 1 2 | 13 66 | (+) 6513 | 0.010382 | | 2 1 1 1 | 14 23 1 2 | 14 66 | (+) 6514 | -0.005974 | | 2 1 1 1 | 1 24 1 2 | 1 67 | (-) 6601 | -0.006142 | | 2 1 1 1 | 2 24 1 2 | 2 67 | (+) 6602 | -0.006297 | | 2 1 1 1 | 2 24 1 2 | 2 67 | (-) 6602 | -0.011254 | | 2 1 1 1 | 3 24 1 2 | 3 67 | (+) 6603 | 0.005794 | | 2 1 1 1 | 3 24 1 2 | 3 67 | (-) 6603 | 0.010790 | | 2 1 1 1 | 5 24 1 2 | 5 67 | (-) 6605 | 0.004073 | | 2 1 1 1 | 23 24 2 2 | 46 67 | (-) 6646 | -0.004033 | | 2 1 1 1 | 10 25 1 2 | 10 68 | (+) 6710 | -0.007598 | | 2 1 1 1 | 12 25 2 2 | 35 68 | (+) 6735 | -0.004504 | | 2 1 1 1 | 19 26 1 2 | 19 69 | (-) 6819 | 0.004565 | | 2 1 1 1 | 19 26 2 2 | 42 69 | (+) 6842 | -0.005606 | | 2 1 1 1 | 10 27 1 2 | 10 70 | (+) 6910 | -0.004953 | | 2 1 1 1 | 17 28 2 2 | 40 71 | (+) 7040 | 0.004028 | | 2 1 1 1 | 17 28 2 2 | 40 71 | (-) 7040 | -0.004087 | | 2 1 1 1 | 16 30 1 2 | 16 73 | (-) 7216 | 0.004563 | | 2 1 1 1 | 16 30 2 2 | 39 73 | (+) 7239 | -0.004610 | | 2 1 1 1 | 16 30 2 2 | 39 73 | (-) 7239 | 0.005604 | | 1 1 2 1 | 31 2 1 1 | 77 2 | (-) 177 | 0.003955 | | 1 1 2 1 | 23 32 1 1 | 69 32 | (-) 3169 | 0.004701 | | 1 1 2 1 | 24 32 1 1 | 70 32 | (+) 3170 | 0.005180 | | 1 1 2 1 | 24 32 1 1 | 70 32 | (-) 3170 | 0.008960 | | 1 1 2 1 | 25 32 1 1 | 71 32 | (+) 3171 | -0.004783 | | 1 1 2 1 | 25 32 1 1 | 71 32 | (-) 3171 | -0.008347 | | 1 1 2 1 | 9 33 1 1 | 55 33 | (-) 3255 | 0.006236 | | 1 1 2 1 | 20 36 1 1 | 66 36 | (-) 3566 | 0.004634 | | 1 1 2 1 | 21 36 1 1 | 67 36 | (-) 3567 | -0.004420 | | 1 1 2 1 | 28 18 1 2 | 74 61 | (-) 6074 | -0.004590 | | 1 1 2 1 | 13 19 1 2 | 59 62 | (-) 6159 | -0.015995 | | 1 1 2 1 | 14 19 1 2 | 60 62 | (-) 6160 | 0.005852 | | 1 1 2 1 | 16 19 1 2 | 62 62 | (-) 6162 | -0.007350 | | 1 1 2 1 | 36 19 1 2 | 82 62 | (+) 6182 | 0.013038 | | 1 1 2 1 | 36 19 1 2 | 82 62 | (-) 6182 | -0.015327 | | 1 1 2 1 | 37 19 1 2 | 83 62 | (+) 6183 | -0.005345 | | 1 1 2 1 | 37 19 1 2 | 83 62 | (-) 6183 | 0.005974 | | 1 1 2 1 | 39 19 1 2 | 85 62 | (+) 6185 | 0.006602 | | 1 1 2 1 | 39 19 1 2 | 85 62 | (-) 6185 | -0.006447 | | 1 1 2 1 | 2 20 1 2 | 48 63 | (+) 6248 | -0.015641 | | 1 1 2 1 | 2 20 1 2 | 48 63 | (-) 6248 | 0.015504 | | 1 1 2 1 | 3 20 1 2 | 49 63 | (-) 6249 | -0.006772 | | 1 1 2 1 | 4 20 1 2 | 50 63 | (-) 6250 | 0.012061 | | 1 1 2 1 | 5 20 1 2 | 51 63 | (-) 6251 | 0.012397 | | 1 1 2 1 | 8 20 1 2 | 54 63 | (-) 6254 | 0.005754 | | 1 1 2 1 | 9 20 1 2 | 55 63 | (-) 6255 | 0.006175 | | 1 1 2 1 | 34 21 1 2 | 80 64 | (+) 6380 | 0.014985 | | 1 1 2 1 | 34 21 1 2 | 80 64 | (-) 6380 | -0.005964 | | 1 1 2 1 | 35 21 1 2 | 81 64 | (+) 6381 | 0.012815 | | 1 1 2 1 | 35 21 1 2 | 81 64 | (-) 6381 | -0.004300 | | 1 1 2 1 | 36 21 1 2 | 82 64 | (-) 6382 | -0.005054 | | 1 1 2 1 | 37 21 1 2 | 83 64 | (-) 6383 | -0.005912 | | 1 1 2 1 | 39 21 1 2 | 85 64 | (-) 6385 | -0.005333 | | 1 1 2 1 | 40 21 1 2 | 86 64 | (-) 6386 | -0.004099 | | 1 1 2 1 | 3 22 1 2 | 49 65 | (+) 6449 | -0.005653 | | 1 1 2 1 | 3 22 1 2 | 49 65 | (-) 6449 | 0.007465 | | 1 1 2 1 | 41 24 1 2 | 87 67 | (-) 6687 | -0.005586 | | 1 1 2 1 | 30 25 1 2 | 76 68 | (+) 6776 | 0.005238 | | 1 1 2 1 | 30 25 1 2 | 76 68 | (-) 6776 | -0.006854 | | 1 1 2 1 | 33 25 1 2 | 79 68 | (-) 6779 | -0.004079 | | 1 1 2 1 | 19 26 1 2 | 65 69 | (+) 6865 | -0.004272 | | 1 1 2 1 | 21 26 1 2 | 67 69 | (+) 6867 | 0.004056 | | 1 1 2 1 | 26 29 1 2 | 72 72 | (-) 7172 | 0.004433 | | 1 1 2 1 | 27 29 1 2 | 73 72 | (+) 7173 | 0.006698 | | 1 1 2 1 | 27 29 1 2 | 73 72 | (-) 7173 | -0.005852 | | 1 1 2 1 | 28 29 1 2 | 74 72 | (+) 7174 | -0.004479 | | 1 1 2 1 | 16 30 1 2 | 62 73 | (-) 7262 | -0.005743 | | 1 1 2 1 | 17 30 1 2 | 63 73 | (-) 7263 | 0.005109 | | 1 1 2 1 | 22 33 1 2 | 68 76 | (-) 7568 | 0.003962 | | 4 1 3 1 | 2 20 1 2 | 91 63 | (-) 6291 | -0.015746 | | 4 1 3 1 | 3 20 1 2 | 92 63 | (-) 6292 | 0.006923 | | 4 1 3 1 | 5 20 1 2 | 94 63 | (-) 6294 | -0.007463 | | 2 3 1 3 | 12 10 2 1 | 35 119 | (+) 11835 | 0.007598 | | 2 3 1 3 | 12 10 2 1 | 35 119 | (-) 11835 | 0.006346 | | 1 3 2 3 | 3 9 1 1 | 49 118 | (-) 11749 | 0.006142 | | 1 3 2 3 | 4 9 1 1 | 50 118 | (+) 11750 | 0.006297 | | 1 3 2 3 | 4 9 1 1 | 50 118 | (-) 11750 | 0.011254 | | 1 3 2 3 | 5 9 1 1 | 51 118 | (+) 11751 | -0.005794 | | 1 3 2 3 | 5 9 1 1 | 51 118 | (-) 11751 | -0.010790 | | 1 3 2 3 | 36 10 1 1 | 82 119 | (-) 11882 | -0.005743 | | 1 3 2 3 | 37 10 1 1 | 83 119 | (-) 11883 | 0.005109 | | 4 3 3 3 | 5 9 1 1 | 94 118 | (-) 11794 | 0.004033 | | 4 3 1 1 | 3 11 1 2 | 3 34 | (-) 15447 | -0.006978 | | 4 3 1 1 | 7 11 2 2 | 18 34 | (-) 15462 | -0.007738 | | 4 3 1 1 | 1 12 2 2 | 12 35 | (+) 15524 | -0.005578 | | 2 3 3 1 | 2 1 1 1 | 47 1 | (-) 13247 | -0.004073 | | 2 3 3 1 | 14 1 1 1 | 59 1 | (-) 13259 | 0.004189 | | 2 3 3 1 | 15 1 1 1 | 60 1 | (-) 13260 | -0.004283 | | 2 3 3 1 | 4 10 1 2 | 49 33 | (-) 15425 | -0.006715 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9805 Printed all single excitations greater than 0.199045 Printed all double excitations greater than 0.003904 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.6924 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9744 % Double Excitation Contribution (+/-): 0.2842 % / 0.7415 % ||T1||/||T2|| : 9.8234 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 2 1 | 48 | | 0.643768 | | 1 2 | 3 1 | 49 | | 0.739175 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 23 22 1 2 | 23 65 | (-) 6423 | -0.021953 | | 2 1 1 1 | 23 22 2 2 | 46 65 | (-) 6446 | -0.020888 | | 4 1 3 1 | 2 20 1 2 | 91 63 | (-) 6291 | -0.023826 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9810 Printed all single excitations greater than 0.198972 Printed all double excitations greater than 0.020255 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 20100 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 58 Start vector guessed from diagonal ... selected element no. 59 Start vector guessed from diagonal ... selected element no. 60 SYMMETRY CLASS NR. 3 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2862043600 7.7880168015 2 0.4286735097 11.6647995735 3 0.4753097803 12.9338370510 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -460.048749211680217 @@ 3 2 -459.906280061926907 @@ 3 3 -459.859643791324856 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.7880 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.5300 % Double Excitation Contribution : 3.4700 % ||T1||/||T2|| : 5.2743 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 58 | | 0.918337 | | 1 3 | 2 1 | 59 | | -0.233634 | | 1 3 | 4 1 | 61 | | 0.221255 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 11 34 1 2 | 11 77 | 7611 | 0.041639 | | 3 1 1 1 | 11 34 2 2 | 34 77 | 7634 | 0.051342 | | 1 1 3 1 | 11 33 1 2 | 68 76 | 7568 | -0.055883 | | 1 1 3 1 | 14 33 1 2 | 71 76 | 7571 | -0.038789 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9777 Printed all single excitations greater than 0.196499 Printed all double excitations greater than 0.037256 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.6648 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.5692 % Double Excitation Contribution : 3.4308 % ||T1||/||T2|| : 5.3054 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 58 | | 0.261452 | | 1 3 | 2 1 | 59 | | 0.718787 | | 1 3 | 3 1 | 60 | | -0.594893 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 9 35 1 2 | 66 78 | 7766 | 0.050437 | | 1 1 3 1 | 41 36 1 2 | 98 79 | 7898 | -0.045012 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9713 Printed all single excitations greater than 0.196539 Printed all double excitations greater than 0.037045 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.9338 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.7148 % Double Excitation Contribution : 3.2852 % ||T1||/||T2|| : 5.4258 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 2 1 | 59 | | 0.607668 | | 1 3 | 3 1 | 60 | | 0.762764 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 9 35 1 2 | 66 78 | 7766 | 0.040925 | | 1 1 3 1 | 18 36 1 2 | 75 79 | 7875 | 0.043372 | | 1 1 3 1 | 41 36 1 2 | 98 79 | 7898 | 0.060792 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9789 Printed all single excitations greater than 0.196687 Printed all double excitations greater than 0.036250 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 40100 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 58 Start vector guessed from diagonal ... selected element no. 59 Start vector guessed from diagonal ... selected element no. 60 SYMMETRY CLASS NR. 3 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2639569795 7.1826347838 2 0.4073322957 11.0840755991 3 0.4664376259 12.6924134486 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -460.070996592153222 @@ 3 2 -459.927621275952390 @@ 3 3 -459.868515945732725 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.1826 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0664 % Double Excitation Contribution (+/-): 0.2242 % / 0.7094 % ||T1||/||T2|| : 10.3008 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 58 | | 0.899518 | | 1 3 | 2 1 | 59 | | -0.296528 | | 1 3 | 4 1 | 61 | | 0.256431 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 11 34 2 2 | 34 77 | (-) 7634 | -0.025352 | | 1 1 3 1 | 11 33 1 2 | 68 76 | (-) 7568 | 0.023636 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9818 Printed all single excitations greater than 0.199064 Printed all double excitations greater than 0.019325 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.0841 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0473 % Double Excitation Contribution (+/-): 0.2670 % / 0.6857 % ||T1||/||T2|| : 10.1964 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 58 | | 0.316088 | | 1 3 | 2 1 | 59 | | 0.670796 | | 1 3 | 3 1 | 60 | | -0.636098 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.004318 | | 3 1 1 1 | 18 19 1 2 | 18 62 | (-) 6118 | 0.004033 | | 3 1 1 1 | 6 20 1 2 | 6 63 | (-) 6206 | -0.005743 | | 3 1 1 1 | 7 20 1 2 | 7 63 | (-) 6207 | 0.005109 | | 3 1 1 1 | 3 33 2 2 | 26 76 | (-) 7526 | -0.004590 | | 3 1 1 1 | 11 34 1 2 | 11 77 | (-) 7611 | -0.015327 | | 3 1 1 1 | 12 34 1 2 | 12 77 | (-) 7612 | 0.005974 | | 3 1 1 1 | 14 34 1 2 | 14 77 | (-) 7614 | -0.006447 | | 3 1 1 1 | 11 34 2 2 | 34 77 | (-) 7634 | -0.015995 | | 3 1 1 1 | 12 34 2 2 | 35 77 | (-) 7635 | 0.005852 | | 3 1 1 1 | 14 34 2 2 | 37 77 | (-) 7637 | -0.007350 | | 3 1 1 1 | 1 35 1 2 | 1 78 | (-) 7701 | -0.006772 | | 3 1 1 1 | 2 35 1 2 | 2 78 | (-) 7702 | 0.012061 | | 3 1 1 1 | 3 35 1 2 | 3 78 | (-) 7703 | 0.012397 | | 3 1 1 1 | 6 35 1 2 | 6 78 | (-) 7706 | 0.005754 | | 3 1 1 1 | 7 35 1 2 | 7 78 | (-) 7707 | 0.006175 | | 3 1 1 1 | 20 35 2 2 | 43 78 | (-) 7743 | -0.015659 | | 3 1 1 1 | 21 35 2 2 | 44 78 | (-) 7744 | 0.007602 | | 3 1 1 1 | 23 35 2 2 | 46 78 | (-) 7746 | -0.008047 | | 3 1 1 1 | 9 36 2 2 | 32 79 | (+) 7832 | 0.014985 | | 3 1 1 1 | 9 36 2 2 | 32 79 | (-) 7832 | -0.005964 | | 3 1 1 1 | 10 36 2 2 | 33 79 | (+) 7833 | 0.012815 | | 3 1 1 1 | 10 36 2 2 | 33 79 | (-) 7833 | -0.004300 | | 3 1 1 1 | 11 36 2 2 | 34 79 | (-) 7834 | -0.005054 | | 3 1 1 1 | 12 36 2 2 | 35 79 | (-) 7835 | -0.005912 | | 3 1 1 1 | 14 36 2 2 | 37 79 | (-) 7837 | -0.005333 | | 3 1 1 1 | 15 36 2 2 | 38 79 | (-) 7838 | -0.004099 | | 3 1 1 1 | 1 37 1 2 | 1 80 | (-) 7901 | 0.006941 | | 3 1 1 1 | 5 40 2 2 | 28 83 | (+) 8228 | 0.005238 | | 3 1 1 1 | 5 40 2 2 | 28 83 | (-) 8228 | -0.006854 | | 3 1 1 1 | 8 40 2 2 | 31 83 | (-) 8231 | -0.004079 | | 3 1 1 1 | 17 41 1 2 | 17 84 | (+) 8317 | -0.004272 | | 3 1 1 1 | 19 41 1 2 | 19 84 | (+) 8319 | 0.004056 | | 4 1 2 1 | 1 32 1 1 | 47 32 | (+) 3147 | -0.005652 | | 4 1 2 1 | 11 34 1 2 | 57 77 | (-) 7657 | 0.010885 | | 4 1 2 1 | 7 38 1 2 | 53 81 | (-) 8053 | 0.006142 | | 4 1 2 1 | 8 38 1 2 | 54 81 | (+) 8054 | 0.006297 | | 4 1 2 1 | 8 38 1 2 | 54 81 | (-) 8054 | 0.011254 | | 4 1 2 1 | 9 38 1 2 | 55 81 | (+) 8055 | -0.005794 | | 4 1 2 1 | 9 38 1 2 | 55 81 | (-) 8055 | -0.010790 | | 4 1 2 1 | 11 38 1 2 | 57 81 | (-) 8057 | 0.004073 | | 1 1 3 1 | 20 2 1 1 | 77 2 | (-) 177 | 0.003955 | | 1 1 3 1 | 12 32 1 1 | 69 32 | (-) 3169 | 0.004701 | | 1 1 3 1 | 13 32 1 1 | 70 32 | (+) 3170 | 0.005180 | | 1 1 3 1 | 13 32 1 1 | 70 32 | (-) 3170 | 0.008960 | | 1 1 3 1 | 14 32 1 1 | 71 32 | (+) 3171 | -0.004783 | | 1 1 3 1 | 14 32 1 1 | 71 32 | (-) 3171 | -0.008347 | | 1 1 3 1 | 21 33 1 1 | 78 33 | (-) 3278 | 0.006236 | | 1 1 3 1 | 9 36 1 1 | 66 36 | (-) 3566 | 0.004634 | | 1 1 3 1 | 10 36 1 1 | 67 36 | (-) 3567 | -0.004420 | | 1 1 3 1 | 16 18 1 2 | 73 61 | (-) 6073 | 0.006142 | | 1 1 3 1 | 17 18 1 2 | 74 61 | (+) 6074 | 0.006297 | | 1 1 3 1 | 17 18 1 2 | 74 61 | (-) 6074 | 0.011254 | | 1 1 3 1 | 18 18 1 2 | 75 61 | (+) 6075 | -0.005794 | | 1 1 3 1 | 18 18 1 2 | 75 61 | (-) 6075 | -0.010790 | | 1 1 3 1 | 25 19 1 2 | 82 62 | (-) 6182 | 0.006346 | | 1 1 3 1 | 11 33 1 2 | 68 76 | (-) 7568 | 0.012630 | | 1 1 3 1 | 13 33 1 2 | 70 76 | (-) 7570 | 0.011567 | | 1 1 3 1 | 14 33 1 2 | 71 76 | (-) 7571 | 0.008170 | | 1 1 3 1 | 17 33 1 2 | 74 76 | (-) 7574 | 0.004332 | | 1 1 3 1 | 2 34 1 2 | 59 77 | (-) 7659 | -0.007595 | | 1 1 3 1 | 3 34 1 2 | 60 77 | (-) 7660 | 0.006859 | | 1 1 3 1 | 4 34 1 2 | 61 77 | (-) 7661 | -0.004189 | | 1 1 3 1 | 6 34 1 2 | 63 77 | (-) 7663 | -0.004047 | | 1 1 3 1 | 43 34 1 2 | 100 77 | (+) 7700 | -0.015641 | | 1 1 3 1 | 43 34 1 2 | 100 77 | (-) 7700 | 0.015504 | | 1 1 3 1 | 9 35 1 2 | 66 78 | (-) 7766 | -0.015746 | | 1 1 3 1 | 10 35 1 2 | 67 78 | (-) 7767 | 0.006923 | | 1 1 3 1 | 12 35 1 2 | 69 78 | (-) 7769 | -0.007463 | | 1 1 3 1 | 32 35 1 2 | 89 78 | (-) 7789 | -0.008937 | | 1 1 3 1 | 34 35 1 2 | 91 78 | (-) 7791 | 0.003979 | | 1 1 3 1 | 35 35 1 2 | 92 78 | (-) 7792 | -0.006724 | | 1 1 3 1 | 36 35 1 2 | 93 78 | (-) 7793 | 0.004283 | | 1 1 3 1 | 18 36 1 2 | 75 79 | (-) 7875 | 0.014283 | | 1 1 3 1 | 21 36 1 2 | 78 79 | (-) 7878 | 0.007465 | | 1 1 3 1 | 41 36 1 2 | 98 79 | (-) 7898 | 0.012443 | | 1 1 3 1 | 43 36 1 2 | 100 79 | (-) 7900 | -0.005043 | | 1 1 3 1 | 7 37 1 2 | 64 80 | (+) 7964 | 0.008802 | | 1 1 3 1 | 8 37 1 2 | 65 80 | (+) 7965 | 0.010382 | | 1 1 3 1 | 9 37 1 2 | 66 80 | (+) 7966 | -0.005974 | | 1 1 3 1 | 41 38 1 2 | 98 81 | (-) 8098 | 0.004033 | | 1 1 3 1 | 5 39 1 2 | 62 82 | (-) 8162 | 0.005586 | | 1 1 3 1 | 30 39 1 2 | 87 82 | (+) 8187 | -0.004504 | | 1 1 3 1 | 37 40 1 2 | 94 83 | (-) 8294 | 0.004565 | | 1 1 3 1 | 5 41 1 2 | 62 84 | (+) 8362 | -0.004953 | | 1 1 3 1 | 35 42 1 2 | 92 85 | (+) 8492 | 0.004028 | | 1 1 3 1 | 35 42 1 2 | 92 85 | (-) 8492 | -0.004087 | | 3 2 1 2 | 1 1 2 1 | 24 87 | (-) 8624 | 0.004433 | | 3 2 1 2 | 2 1 2 1 | 25 87 | (+) 8625 | 0.006698 | | 3 2 1 2 | 2 1 2 1 | 25 87 | (-) 8625 | -0.005852 | | 3 2 1 2 | 3 1 2 1 | 26 87 | (+) 8626 | -0.004479 | | 3 2 1 2 | 14 2 1 1 | 14 88 | (-) 8714 | 0.005743 | | 3 2 1 2 | 15 2 1 1 | 15 88 | (-) 8715 | -0.005109 | | 3 2 1 2 | 20 5 1 1 | 20 91 | (-) 9020 | 0.003962 | | 1 2 3 2 | 11 1 1 1 | 68 87 | (-) 8668 | 0.005604 | | 1 2 3 2 | 34 1 1 1 | 91 87 | (-) 8691 | 0.004563 | | 4 2 1 1 | 11 2 2 1 | 22 2 | (-) 13290 | -0.004073 | | 2 2 3 1 | 3 1 1 1 | 48 1 | (-) 13248 | 0.004189 | | 2 2 3 1 | 4 1 1 1 | 49 1 | (-) 13249 | -0.004283 | | 2 2 3 1 | 1 11 1 2 | 46 34 | (+) 15490 | -0.007598 | | 4 1 1 2 | 8 26 2 1 | 19 72 | (+) 18047 | -0.006602 | | 4 1 1 2 | 9 26 2 1 | 20 72 | (+) 18048 | -0.005934 | | 4 1 1 2 | 10 26 2 1 | 21 72 | (+) 18049 | 0.005653 | | 3 1 2 2 | 15 21 1 1 | 37 67 | (-) 17725 | -0.006715 | | 3 1 2 2 | 12 22 1 1 | 34 68 | (-) 17790 | -0.006978 | | 3 1 2 2 | 1 23 1 1 | 23 69 | (+) 17847 | 0.005345 | | 3 1 2 2 | 2 23 1 1 | 24 69 | (+) 17848 | 0.006106 | | 3 1 2 2 | 9 23 1 1 | 31 69 | (+) 17855 | 0.004610 | | 2 1 3 2 | 14 21 1 1 | 59 67 | (+) 17747 | -0.013038 | | 2 1 3 2 | 15 21 1 1 | 60 67 | (+) 17748 | -0.009526 | | 2 1 3 2 | 16 21 1 1 | 61 67 | (+) 17749 | 0.006997 | | 2 1 3 2 | 18 21 1 1 | 63 67 | (+) 17751 | -0.007598 | | 2 1 3 2 | 18 21 1 1 | 63 67 | (-) 17751 | 0.007738 | | 2 1 3 2 | 19 21 1 1 | 64 67 | (+) 17752 | 0.005606 | | 2 1 3 2 | 23 22 1 1 | 68 68 | (+) 17824 | -0.005578 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9805 Printed all single excitations greater than 0.199045 Printed all double excitations greater than 0.003904 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.6924 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9744 % Double Excitation Contribution (+/-): 0.2842 % / 0.7415 % ||T1||/||T2|| : 9.8234 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 2 1 | 59 | | 0.643768 | | 1 3 | 3 1 | 60 | | 0.739175 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 9 35 1 2 | 66 78 | (-) 7766 | -0.023826 | | 1 1 3 1 | 18 36 1 2 | 75 79 | (-) 7875 | -0.020888 | | 1 1 3 1 | 41 36 1 2 | 98 79 | (-) 7898 | -0.021953 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9810 Printed all single excitations greater than 0.198972 Printed all double excitations greater than 0.020255 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 19044 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 46 Start vector guessed from diagonal ... selected element no. 23 Start vector guessed from diagonal ... selected element no. 24 SYMMETRY CLASS NR. 4 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5112012788 13.9104944056 2 0.5141612461 13.9910392134 3 0.5526056443 15.0371645031 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -459.823752292859922 @@ 4 2 -459.820792325547700 @@ 4 3 -459.782347927360490 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.9105 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8874 % Double Excitation Contribution : 3.1126 % ||T1||/||T2|| : 5.5792 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 46 | | 0.684884 | | 3 2 | 1 1 | 23 | | 0.684879 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 11 2 2 2 | 22 45 | 13014 | 0.044240 | | 2 1 3 1 | 22 1 1 2 | 67 44 | 12991 | 0.050498 | | 3 2 2 2 | 21 3 1 1 | 43 89 | 16027 | 0.044240 | | 2 2 3 2 | 21 3 1 1 | 66 89 | 16050 | 0.050498 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9732 Printed all single excitations greater than 0.196863 Printed all double excitations greater than 0.035285 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.9910 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.0426 % Double Excitation Contribution : 2.9574 % ||T1||/||T2|| : 5.7283 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 46 | | 0.680274 | | 3 2 | 1 1 | 23 | | -0.680273 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 11 2 2 2 | 22 45 | 13014 | -0.041591 | | 2 1 3 1 | 22 1 1 2 | 67 44 | 12991 | -0.041591 | | 3 2 2 2 | 21 3 1 1 | 43 89 | 16027 | 0.041591 | | 2 2 3 2 | 21 3 1 1 | 66 89 | 16050 | 0.041591 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9656 Printed all single excitations greater than 0.197020 Printed all double excitations greater than 0.034394 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.0372 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.2300 % Double Excitation Contribution : 2.7700 % ||T1||/||T2|| : 5.9246 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 2 1 | 47 | | -0.677209 | | 3 2 | 2 1 | 24 | | 0.677203 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | -0.008144 | | 3 2 1 1 | 2 1 2 1 | 25 1 | 25 | 0.006716 | | 3 2 1 1 | 1 2 1 1 | 1 2 | 101 | 0.008144 | | 3 2 1 1 | 2 2 2 1 | 25 2 | 125 | 0.010372 | | 3 2 1 1 | 5 2 2 1 | 28 2 | 128 | 0.008970 | | 3 2 1 1 | 1 2 1 2 | 1 25 | 2401 | -0.006716 | | 3 2 1 1 | 2 2 1 2 | 2 25 | 2402 | -0.010373 | | 3 2 1 1 | 2 5 1 2 | 2 28 | 2702 | -0.008970 | | 4 2 2 1 | 1 2 1 1 | 47 2 | 147 | -0.008888 | | 4 2 2 1 | 2 2 1 1 | 48 2 | 148 | 0.012482 | | 4 2 2 1 | 5 2 1 1 | 51 2 | 151 | -0.027956 | | 4 2 2 1 | 6 2 1 1 | 52 2 | 152 | 0.010368 | | 4 2 2 1 | 10 2 1 1 | 56 2 | 156 | -0.012332 | | 4 2 2 1 | 5 2 1 2 | 51 25 | 2451 | 0.008284 | | 4 2 2 1 | 9 2 1 2 | 55 25 | 2455 | -0.006916 | | 4 2 2 1 | 11 2 1 2 | 57 25 | 2457 | 0.015438 | | 1 2 3 1 | 33 2 1 1 | 90 2 | 190 | 0.027956 | | 1 2 3 1 | 34 2 1 1 | 91 2 | 191 | -0.012332 | | 1 2 3 1 | 33 2 1 2 | 90 25 | 2490 | -0.008283 | | 1 2 3 1 | 35 2 1 2 | 92 25 | 2492 | -0.015438 | | 3 1 1 2 | 2 1 1 1 | 2 47 | 4602 | -0.027956 | | 3 1 1 2 | 2 1 2 1 | 25 47 | 4625 | 0.008283 | | 3 1 1 2 | 2 2 1 1 | 2 48 | 4702 | 0.012332 | | 3 1 1 2 | 2 3 2 1 | 25 49 | 4825 | 0.015438 | | 3 1 1 2 | 2 12 1 1 | 2 58 | 5702 | 0.008888 | | 3 1 1 2 | 2 13 1 1 | 2 59 | 5802 | -0.012482 | | 3 1 1 2 | 2 16 1 1 | 2 62 | 6102 | -0.027956 | | 3 1 1 2 | 2 16 2 1 | 25 62 | 6125 | 0.008283 | | 3 1 1 2 | 2 17 1 1 | 2 63 | 6202 | -0.010368 | | 3 1 1 2 | 2 20 2 1 | 25 66 | 6525 | 0.006916 | | 3 1 1 2 | 2 21 1 1 | 2 67 | 6602 | -0.012332 | | 3 1 1 2 | 2 22 2 1 | 25 68 | 6725 | 0.015438 | | 4 1 2 2 | 1 1 1 1 | 47 47 | 4647 | 0.010732 | | 4 1 2 2 | 2 1 1 1 | 48 47 | 4648 | -0.007786 | | 4 1 2 2 | 9 1 1 1 | 55 47 | 4655 | -0.011164 | | 4 1 2 2 | 5 12 1 1 | 51 58 | 5751 | 0.010733 | | 4 1 2 2 | 5 13 1 1 | 51 59 | 5851 | -0.007786 | | 4 1 2 2 | 1 16 1 1 | 47 62 | 6147 | 0.010733 | | 4 1 2 2 | 2 16 1 1 | 48 62 | 6148 | -0.007786 | | 4 1 2 2 | 9 16 1 1 | 55 62 | 6155 | -0.011164 | | 4 1 2 2 | 11 16 1 1 | 57 62 | 6157 | 0.007258 | | 4 1 2 2 | 5 20 1 1 | 51 66 | 6551 | -0.011164 | | 4 1 2 2 | 5 22 1 1 | 51 68 | 6751 | -0.007259 | | 1 1 3 2 | 35 1 1 1 | 92 47 | 4692 | -0.007259 | | 1 1 3 2 | 33 3 1 1 | 90 49 | 4890 | 0.007258 | | 1 1 3 2 | 33 12 1 1 | 90 58 | 5790 | -0.010733 | | 1 1 3 2 | 33 13 1 1 | 90 59 | 5890 | 0.007786 | | 1 1 3 2 | 33 20 1 1 | 90 66 | 6590 | 0.011164 | | 4 1 1 1 | 9 2 2 1 | 20 2 | 10088 | -0.014681 | | 4 1 1 1 | 5 4 2 1 | 16 4 | 10220 | 0.007713 | | 4 1 1 1 | 11 2 2 2 | 22 45 | 13014 | 0.009817 | | 4 1 1 1 | 9 3 2 2 | 20 46 | 13080 | -0.017552 | | 4 1 1 1 | 11 3 2 2 | 22 46 | 13082 | -0.014878 | | 4 1 1 1 | 1 4 1 2 | 1 47 | 13129 | 0.007921 | | 4 1 1 1 | 7 4 2 2 | 18 47 | 13146 | 0.019086 | | 4 1 1 1 | 8 4 2 2 | 19 47 | 13147 | -0.009899 | | 4 1 1 1 | 10 4 2 2 | 21 47 | 13149 | 0.011970 | | 4 1 1 1 | 5 5 2 2 | 16 48 | 13212 | -0.016852 | | 4 1 1 1 | 6 5 2 2 | 17 48 | 13213 | 0.010474 | | 4 1 1 1 | 7 5 2 2 | 18 48 | 13214 | -0.009121 | | 4 1 1 1 | 8 5 2 2 | 19 48 | 13215 | -0.011940 | | 4 1 1 1 | 3 6 2 2 | 14 49 | 13278 | 0.007408 | | 4 1 1 1 | 4 6 2 2 | 15 49 | 13279 | -0.013399 | | 4 1 1 1 | 9 9 1 2 | 9 52 | 13477 | 0.008603 | | 4 1 1 1 | 6 10 1 2 | 6 53 | 13542 | -0.009050 | | 4 1 1 1 | 7 10 1 2 | 7 53 | 13543 | -0.008031 | | 4 1 1 1 | 3 12 1 2 | 3 55 | 13675 | -0.011984 | | 4 1 1 1 | 1 13 1 2 | 1 56 | 13741 | -0.007290 | | 3 1 2 1 | 21 2 1 1 | 43 2 | 10111 | 0.014681 | | 3 1 2 1 | 17 4 1 1 | 39 4 | 10243 | -0.007713 | | 3 1 2 1 | 14 27 1 1 | 36 27 | 11804 | 0.008834 | | 3 1 2 1 | 23 2 1 2 | 45 45 | 13037 | -0.012020 | | 3 1 2 1 | 1 3 1 2 | 23 46 | 13083 | -0.015785 | | 3 1 2 1 | 4 3 1 2 | 26 46 | 13086 | -0.009114 | | 3 1 2 1 | 5 3 1 2 | 27 46 | 13087 | -0.008632 | | 3 1 2 1 | 8 3 1 2 | 30 46 | 13090 | 0.008834 | | 3 1 2 1 | 1 4 1 2 | 23 47 | 13151 | -0.011984 | | 2 1 3 1 | 14 27 1 1 | 59 27 | 11827 | -0.008834 | | 2 1 3 1 | 22 1 1 2 | 67 44 | 12991 | 0.009817 | | 2 1 3 1 | 1 2 1 2 | 46 45 | 13038 | 0.010031 | | 2 1 3 1 | 3 2 1 2 | 48 45 | 13040 | -0.009845 | | 2 1 3 1 | 4 2 1 2 | 49 45 | 13041 | -0.014681 | | 2 1 3 1 | 9 2 1 2 | 54 45 | 13046 | -0.007713 | | 2 1 3 1 | 18 3 1 2 | 63 46 | 13123 | 0.028240 | | 2 1 3 1 | 19 3 1 2 | 64 46 | 13124 | -0.009899 | | 2 1 3 1 | 20 3 1 2 | 65 46 | 13125 | -0.007547 | | 2 1 3 1 | 21 3 1 2 | 66 46 | 13126 | 0.014006 | | 2 1 3 1 | 23 3 1 2 | 68 46 | 13128 | 0.011984 | | 2 1 3 1 | 15 5 1 2 | 60 48 | 13256 | -0.008772 | | 2 1 3 1 | 6 9 1 2 | 51 52 | 13519 | -0.007467 | | 2 1 3 1 | 3 11 1 2 | 48 54 | 13652 | 0.011984 | | 2 1 3 1 | 22 13 1 2 | 67 56 | 13807 | 0.009975 | | 4 2 1 2 | 10 4 2 1 | 21 90 | 16073 | 0.012020 | | 4 2 1 2 | 11 4 2 1 | 22 90 | 16074 | -0.010031 | | 4 2 1 2 | 2 5 1 1 | 2 91 | 16122 | 0.009115 | | 4 2 1 2 | 3 5 1 1 | 3 91 | 16123 | 0.008633 | | 4 2 1 2 | 6 5 1 1 | 6 91 | 16126 | 0.008834 | | 4 2 1 2 | 9 15 2 1 | 20 101 | 16820 | -0.009975 | | 3 2 2 2 | 21 3 1 1 | 43 89 | 16027 | -0.009817 | | 3 2 2 2 | 2 4 1 1 | 24 90 | 16076 | 0.009845 | | 3 2 2 2 | 3 4 1 1 | 25 90 | 16077 | -0.014681 | | 3 2 2 2 | 8 4 1 1 | 30 90 | 16082 | -0.007713 | | 3 2 2 2 | 17 5 1 1 | 39 91 | 16159 | -0.019086 | | 3 2 2 2 | 18 5 1 1 | 40 91 | 16160 | 0.009899 | | 3 2 2 2 | 20 5 1 1 | 42 91 | 16162 | -0.011971 | | 3 2 2 2 | 22 5 1 1 | 44 91 | 16164 | 0.011984 | | 3 2 2 2 | 13 7 1 1 | 35 93 | 16291 | -0.007408 | | 3 2 2 2 | 14 7 1 1 | 36 93 | 16292 | 0.013400 | | 3 2 2 2 | 5 11 1 1 | 27 97 | 16555 | 0.009051 | | 3 2 2 2 | 6 11 1 1 | 28 97 | 16556 | 0.008031 | | 3 2 2 2 | 2 13 1 1 | 24 99 | 16688 | 0.011984 | | 3 2 2 2 | 23 14 1 1 | 45 100 | 16777 | 0.007290 | | 2 2 3 2 | 21 3 1 1 | 66 89 | 16050 | -0.009817 | | 2 2 3 2 | 19 4 1 1 | 64 90 | 16116 | 0.017553 | | 2 2 3 2 | 21 4 1 1 | 66 90 | 16118 | 0.014877 | | 2 2 3 2 | 22 4 1 1 | 67 90 | 16119 | 0.015784 | | 2 2 3 2 | 17 5 1 1 | 62 91 | 16182 | -0.028240 | | 2 2 3 2 | 18 5 1 1 | 63 91 | 16183 | 0.009899 | | 2 2 3 2 | 19 5 1 1 | 64 91 | 16184 | 0.007547 | | 2 2 3 2 | 20 5 1 1 | 65 91 | 16185 | -0.014007 | | 2 2 3 2 | 22 5 1 1 | 67 91 | 16187 | -0.011985 | | 2 2 3 2 | 23 5 1 1 | 68 91 | 16188 | -0.007921 | | 2 2 3 2 | 15 6 1 1 | 60 92 | 16248 | 0.016852 | | 2 2 3 2 | 16 6 1 1 | 61 92 | 16249 | -0.010474 | | 2 2 3 2 | 17 6 1 1 | 62 92 | 16250 | 0.009122 | | 2 2 3 2 | 18 6 1 1 | 63 92 | 16251 | 0.011940 | | 2 2 3 2 | 14 7 1 1 | 59 93 | 16315 | 0.008772 | | 2 2 3 2 | 8 10 1 1 | 53 96 | 16513 | -0.008603 | | 2 2 3 2 | 5 11 1 1 | 50 97 | 16578 | 0.007467 | | 2 2 3 2 | 2 13 1 1 | 47 99 | 16711 | -0.011984 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9679 Printed all single excitations greater than 0.197211 Printed all double excitations greater than 0.006657 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 38020 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 46 Start vector guessed from diagonal ... selected element no. 23 Start vector guessed from diagonal ... selected element no. 24 SYMMETRY CLASS NR. 4 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4975626469 13.5393683521 2 0.5154066604 14.0249286609 3 0.5291189566 14.3980592199 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -459.837390924787258 @@ 4 2 -459.819546911229736 @@ 4 3 -459.805834615076549 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.5394 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1563 % Double Excitation Contribution (+/-): 0.2216 % / 0.6221 % ||T1||/||T2|| : 10.8409 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 46 | | 0.677636 | | 3 2 | 1 1 | 23 | | 0.677633 | +-----------------------------------------------------------------------------+ | 2 1 3 1 | 22 1 1 2 | 67 44 | (-) 12991 | -0.019171 | | 2 2 3 2 | 21 3 1 1 | 66 89 | (-) 16050 | -0.019171 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9587 Printed all single excitations greater than 0.199155 Printed all double excitations greater than 0.018371 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.0249 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0265 % Double Excitation Contribution (+/-): 0.2332 % / 0.7404 % ||T1||/||T2|| : 10.0855 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 46 | | -0.688552 | | 3 2 | 1 1 | 23 | | 0.688552 | +-----------------------------------------------------------------------------+ | 2 1 3 1 | 22 1 1 2 | 67 44 | (-) 12991 | -0.024250 | | 2 2 3 2 | 21 3 1 1 | 66 89 | (-) 16050 | 0.024251 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9744 Printed all single excitations greater than 0.199024 Printed all double excitations greater than 0.019734 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.3981 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2748 % Double Excitation Contribution (+/-): 0.1820 % / 0.5433 % ||T1||/||T2|| : 11.6999 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 2 1 | 47 | | 0.671089 | | 3 2 | 2 1 | 24 | | 0.671084 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.003883 | | 3 2 1 1 | 2 1 2 1 | 25 1 | (-) 25 | -0.003745 | | 3 2 1 1 | 1 2 1 1 | 1 2 | (-) 101 | -0.003883 | | 3 2 1 1 | 2 2 2 1 | 25 2 | (-) 125 | -0.005037 | | 3 2 1 1 | 5 2 2 1 | 28 2 | (-) 128 | -0.004331 | | 3 2 1 1 | 1 2 1 2 | 1 25 | (-) 2401 | 0.003746 | | 3 2 1 1 | 2 2 1 2 | 2 25 | (-) 2402 | 0.005037 | | 3 2 1 1 | 2 5 1 2 | 2 28 | (-) 2702 | 0.004331 | | 4 2 2 1 | 2 2 1 1 | 48 2 | (-) 148 | -0.004201 | | 4 2 2 1 | 5 2 1 1 | 51 2 | (-) 151 | 0.008219 | | 4 2 2 1 | 10 2 1 1 | 56 2 | (-) 156 | 0.004876 | | 4 2 2 1 | 5 2 1 2 | 51 25 | (-) 2451 | -0.003576 | | 4 2 2 1 | 9 2 1 2 | 55 25 | (-) 2455 | -0.004834 | | 1 2 3 1 | 33 2 1 1 | 90 2 | (+) 190 | 0.005597 | | 1 2 3 1 | 33 2 1 1 | 90 2 | (-) 190 | -0.012945 | | 1 2 3 1 | 34 2 1 1 | 91 2 | (-) 191 | 0.005958 | | 1 2 3 1 | 33 2 1 2 | 90 25 | (-) 2490 | 0.003658 | | 1 2 3 1 | 35 2 1 2 | 92 25 | (-) 2492 | 0.006989 | | 3 1 1 2 | 2 1 1 1 | 2 47 | (+) 4602 | 0.005597 | | 3 1 1 2 | 2 1 1 1 | 2 47 | (-) 4602 | 0.012945 | | 3 1 1 2 | 2 1 2 1 | 25 47 | (-) 4625 | -0.003658 | | 3 1 1 2 | 2 2 1 1 | 2 48 | (-) 4702 | -0.005958 | | 3 1 1 2 | 2 3 2 1 | 25 49 | (-) 4825 | -0.006989 | | 3 1 1 2 | 2 13 1 1 | 2 59 | (-) 5802 | 0.004200 | | 3 1 1 2 | 2 16 1 1 | 2 62 | (-) 6102 | 0.008219 | | 3 1 1 2 | 2 16 2 1 | 25 62 | (-) 6125 | -0.003576 | | 3 1 1 2 | 2 20 2 1 | 25 66 | (-) 6525 | 0.004834 | | 3 1 1 2 | 2 21 1 1 | 2 67 | (-) 6602 | 0.004876 | | 4 1 2 2 | 11 1 1 1 | 57 47 | (-) 4657 | 0.004761 | | 4 1 2 2 | 5 3 1 1 | 51 49 | (-) 4851 | 0.004574 | | 4 1 2 2 | 5 12 1 1 | 51 58 | (-) 5751 | 0.005754 | | 4 1 2 2 | 5 13 1 1 | 51 59 | (-) 5851 | -0.003867 | | 4 1 2 2 | 5 15 1 1 | 51 61 | (-) 6051 | 0.003574 | | 4 1 2 2 | 1 16 1 1 | 47 62 | (+) 6147 | 0.005244 | | 4 1 2 2 | 1 16 1 1 | 47 62 | (-) 6147 | 0.005754 | | 4 1 2 2 | 2 16 1 1 | 48 62 | (+) 6148 | -0.004210 | | 4 1 2 2 | 2 16 1 1 | 48 62 | (-) 6148 | -0.003867 | | 4 1 2 2 | 4 16 1 1 | 50 62 | (-) 6150 | 0.003574 | | 4 1 2 2 | 9 16 1 1 | 55 62 | (-) 6155 | -0.005503 | | 4 1 2 2 | 11 16 1 1 | 57 62 | (-) 6157 | 0.003578 | | 4 1 2 2 | 5 20 1 1 | 51 66 | (+) 6551 | 0.006041 | | 4 1 2 2 | 5 20 1 1 | 51 66 | (-) 6551 | -0.005503 | | 4 1 2 2 | 2 22 1 1 | 48 68 | (+) 6748 | -0.004323 | | 4 1 2 2 | 5 22 1 1 | 51 68 | (-) 6751 | -0.003578 | | 4 1 2 2 | 6 22 1 1 | 52 68 | (+) 6752 | -0.003411 | | 1 1 3 2 | 35 16 1 1 | 92 62 | (-) 6192 | 0.004575 | | 1 1 3 2 | 33 22 1 1 | 90 68 | (-) 6790 | 0.004761 | | 4 1 1 1 | 11 2 2 2 | 22 45 | (-) 13014 | -0.004794 | | 4 1 1 1 | 9 3 2 2 | 20 46 | (+) 13080 | -0.009577 | | 4 1 1 1 | 9 3 2 2 | 20 46 | (-) 13080 | 0.008025 | | 4 1 1 1 | 10 3 2 2 | 21 46 | (+) 13081 | 0.005385 | | 4 1 1 1 | 11 3 2 2 | 22 46 | (+) 13082 | -0.005701 | | 4 1 1 1 | 11 3 2 2 | 22 46 | (-) 13082 | 0.007050 | | 4 1 1 1 | 7 4 2 2 | 18 47 | (-) 13146 | -0.009193 | | 4 1 1 1 | 8 4 2 2 | 19 47 | (-) 13147 | 0.004026 | | 4 1 1 1 | 9 4 2 2 | 20 47 | (+) 13148 | 0.003881 | | 4 1 1 1 | 10 4 2 2 | 21 47 | (+) 13149 | 0.004110 | | 4 1 1 1 | 10 4 2 2 | 21 47 | (-) 13149 | -0.005773 | | 4 1 1 1 | 5 5 2 2 | 16 48 | (+) 13212 | -0.004549 | | 4 1 1 1 | 5 5 2 2 | 16 48 | (-) 13212 | 0.007726 | | 4 1 1 1 | 6 5 2 2 | 17 48 | (-) 13213 | -0.004830 | | 4 1 1 1 | 7 5 2 2 | 18 48 | (+) 13214 | -0.003898 | | 4 1 1 1 | 7 5 2 2 | 18 48 | (-) 13214 | 0.004124 | | 4 1 1 1 | 8 5 2 2 | 19 48 | (+) 13215 | -0.003461 | | 4 1 1 1 | 8 5 2 2 | 19 48 | (-) 13215 | 0.005486 | | 4 1 1 1 | 3 6 2 2 | 14 49 | (-) 13278 | -0.003691 | | 4 1 1 1 | 4 6 2 2 | 15 49 | (-) 13279 | 0.005028 | | 4 1 1 1 | 9 9 1 2 | 9 52 | (+) 13477 | 0.004019 | | 4 1 1 1 | 9 9 1 2 | 9 52 | (-) 13477 | -0.004318 | | 4 1 1 1 | 6 10 1 2 | 6 53 | (-) 13542 | 0.004302 | | 4 1 1 1 | 7 10 1 2 | 7 53 | (-) 13543 | 0.003442 | | 4 1 1 1 | 1 13 1 2 | 1 56 | (-) 13741 | 0.003516 | | 3 1 2 1 | 4 1 1 2 | 26 44 | (-) 12950 | 0.003570 | | 3 1 2 1 | 1 2 1 2 | 23 45 | (+) 13015 | -0.007102 | | 3 1 2 1 | 23 2 1 2 | 45 45 | (-) 13037 | 0.005716 | | 3 1 2 1 | 1 3 1 2 | 23 46 | (+) 13083 | -0.007413 | | 3 1 2 1 | 1 3 1 2 | 23 46 | (-) 13083 | 0.007361 | | 3 1 2 1 | 4 3 1 2 | 26 46 | (+) 13086 | -0.003770 | | 3 1 2 1 | 4 3 1 2 | 26 46 | (-) 13086 | 0.004433 | | 3 1 2 1 | 5 3 1 2 | 27 46 | (+) 13087 | -0.003576 | | 3 1 2 1 | 5 3 1 2 | 27 46 | (-) 13087 | 0.004148 | | 3 1 2 1 | 8 3 1 2 | 30 46 | (-) 13090 | -0.004323 | | 3 1 2 1 | 1 4 1 2 | 23 47 | (-) 13151 | 0.005895 | | 2 1 3 1 | 22 1 1 2 | 67 44 | (-) 12991 | -0.005347 | | 2 1 3 1 | 1 2 1 2 | 46 45 | (-) 13038 | -0.004836 | | 2 1 3 1 | 3 2 1 2 | 48 45 | (-) 13040 | 0.004667 | | 2 1 3 1 | 4 2 1 2 | 49 45 | (+) 13041 | 0.006245 | | 2 1 3 1 | 4 2 1 2 | 49 45 | (-) 13041 | 0.007196 | | 2 1 3 1 | 9 2 1 2 | 54 45 | (-) 13046 | 0.003801 | | 2 1 3 1 | 18 3 1 2 | 63 46 | (-) 13123 | -0.013454 | | 2 1 3 1 | 19 3 1 2 | 64 46 | (-) 13124 | 0.003841 | | 2 1 3 1 | 21 3 1 2 | 66 46 | (-) 13126 | -0.006275 | | 2 1 3 1 | 23 3 1 2 | 68 46 | (-) 13128 | -0.004211 | | 2 1 3 1 | 15 5 1 2 | 60 48 | (-) 13256 | 0.003950 | | 2 1 3 1 | 22 13 1 2 | 67 56 | (-) 13807 | -0.003584 | | 4 2 1 2 | 2 3 1 1 | 2 89 | (-) 15986 | 0.003569 | | 4 2 1 2 | 10 4 2 1 | 21 90 | (-) 16073 | 0.005716 | | 4 2 1 2 | 11 4 2 1 | 22 90 | (-) 16074 | -0.004836 | | 4 2 1 2 | 2 5 1 1 | 2 91 | (+) 16122 | -0.003770 | | 4 2 1 2 | 2 5 1 1 | 2 91 | (-) 16122 | 0.004433 | | 4 2 1 2 | 3 5 1 1 | 3 91 | (+) 16123 | -0.003576 | | 4 2 1 2 | 3 5 1 1 | 3 91 | (-) 16123 | 0.004148 | | 4 2 1 2 | 6 5 1 1 | 6 91 | (-) 16126 | 0.004323 | | 4 2 1 2 | 9 15 2 1 | 20 101 | (-) 16820 | -0.003584 | | 3 2 2 2 | 21 3 1 1 | 43 89 | (-) 16027 | -0.004794 | | 3 2 2 2 | 2 4 1 1 | 24 90 | (-) 16076 | 0.004667 | | 3 2 2 2 | 3 4 1 1 | 25 90 | (+) 16077 | -0.006245 | | 3 2 2 2 | 3 4 1 1 | 25 90 | (-) 16077 | -0.007196 | | 3 2 2 2 | 8 4 1 1 | 30 90 | (-) 16082 | -0.003802 | | 3 2 2 2 | 17 5 1 1 | 39 91 | (+) 16159 | 0.007102 | | 3 2 2 2 | 17 5 1 1 | 39 91 | (-) 16159 | -0.009193 | | 3 2 2 2 | 18 5 1 1 | 40 91 | (-) 16160 | 0.004026 | | 3 2 2 2 | 20 5 1 1 | 42 91 | (-) 16162 | -0.005773 | | 3 2 2 2 | 22 5 1 1 | 44 91 | (-) 16164 | 0.005895 | | 3 2 2 2 | 13 7 1 1 | 35 93 | (-) 16291 | -0.003691 | | 3 2 2 2 | 14 7 1 1 | 36 93 | (+) 16292 | -0.003881 | | 3 2 2 2 | 14 7 1 1 | 36 93 | (-) 16292 | 0.005028 | | 3 2 2 2 | 10 9 1 1 | 32 95 | (+) 16424 | -0.004110 | | 3 2 2 2 | 5 11 1 1 | 27 97 | (-) 16555 | 0.004302 | | 3 2 2 2 | 6 11 1 1 | 28 97 | (-) 16556 | 0.003441 | | 3 2 2 2 | 23 14 1 1 | 45 100 | (-) 16777 | 0.003516 | | 2 2 3 2 | 21 3 1 1 | 66 89 | (-) 16050 | -0.005348 | | 2 2 3 2 | 19 4 1 1 | 64 90 | (+) 16116 | -0.009577 | | 2 2 3 2 | 19 4 1 1 | 64 90 | (-) 16116 | 0.008025 | | 2 2 3 2 | 20 4 1 1 | 65 90 | (+) 16117 | 0.005385 | | 2 2 3 2 | 21 4 1 1 | 66 90 | (+) 16118 | -0.005701 | | 2 2 3 2 | 21 4 1 1 | 66 90 | (-) 16118 | 0.007050 | | 2 2 3 2 | 22 4 1 1 | 67 90 | (+) 16119 | -0.007413 | | 2 2 3 2 | 22 4 1 1 | 67 90 | (-) 16119 | 0.007361 | | 2 2 3 2 | 17 5 1 1 | 62 91 | (-) 16182 | -0.013454 | | 2 2 3 2 | 18 5 1 1 | 63 91 | (-) 16183 | 0.003841 | | 2 2 3 2 | 20 5 1 1 | 65 91 | (-) 16185 | -0.006275 | | 2 2 3 2 | 22 5 1 1 | 67 91 | (-) 16187 | -0.004211 | | 2 2 3 2 | 15 6 1 1 | 60 92 | (+) 16248 | -0.004549 | | 2 2 3 2 | 15 6 1 1 | 60 92 | (-) 16248 | 0.007726 | | 2 2 3 2 | 16 6 1 1 | 61 92 | (-) 16249 | -0.004830 | | 2 2 3 2 | 17 6 1 1 | 62 92 | (+) 16250 | -0.003898 | | 2 2 3 2 | 17 6 1 1 | 62 92 | (-) 16250 | 0.004124 | | 2 2 3 2 | 18 6 1 1 | 63 92 | (+) 16251 | -0.003461 | | 2 2 3 2 | 18 6 1 1 | 63 92 | (-) 16251 | 0.005486 | | 2 2 3 2 | 14 7 1 1 | 59 93 | (-) 16315 | 0.003950 | | 2 2 3 2 | 8 10 1 1 | 53 96 | (+) 16513 | 0.004019 | | 2 2 3 2 | 8 10 1 1 | 53 96 | (-) 16513 | -0.004318 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9514 Printed all single excitations greater than 0.199273 Printed all double excitations greater than 0.003406 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 132 Number of t2 amplitudes : 21224 Total number of amplitudes in ccsd : 21356 Iter. 1: Coupled cluster RSTAR energy : -460.3349535716421883 Iter. 1: Coupled cluster CCSD energy : -460.3481671453126296 Iter. 2: Coupled cluster CCSD energy : -460.3528611080290034 Iter. 3: Coupled cluster CCSD energy : -460.3529057541500720 Iter. 4: Coupled cluster CCSD energy : -460.3529003725076905 Iter. 5: Coupled cluster CCSD energy : -460.3529031419722060 Iter. 6: Coupled cluster CCSD energy : -460.3529026957252768 Iter. 7: Coupled cluster CCSD energy : -460.3529030372538386 Iter. 8: Coupled cluster CCSD energy : -460.3529030666321660 Iter. 9: Coupled cluster CCSD energy : -460.3529030374969579 Iter. 10: Coupled cluster CCSD energy : -460.3529030239388362 Iter. 11: Coupled cluster CCSD energy : -460.3529030221448579 CCSD energy converged to within 0.10D-07 is -460.352903022145 Final 2-norm of the CC vector function: 9.19968410D-08 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -460.1095117127 Total RSTAR energy: -460.3349535716 Total CCSD energy: -460.3529030221 +--------------------------------------------+ ! 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: 21356 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 0.4461281644 12.1397648891 2 0.5078148698 13.8183455285 3 0.5508796816 14.9901986708 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -459.906774857716471 @@ 1 2 -459.845088152387859 @@ 1 3 -459.802023340496191 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.1398 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.4923 % Double Excitation Contribution : 4.5077 % ||T1||/||T2|| : 4.6026 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 44 | | 0.902298 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 2 | 44 44 | 990 | -0.050012 | | 1 1 1 1 | 3 1 2 2 | 46 44 | 1079 | -0.054504 | | 1 1 1 1 | 4 1 2 2 | 47 44 | 1125 | -0.045809 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9065 Printed all single excitations greater than 0.195440 Printed all double excitations greater than 0.042463 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.8183 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.3810 % Double Excitation Contribution : 3.6190 % ||T1||/||T2|| : 5.1606 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 87 | | 0.681722 | | 3 3 | 1 1 | 110 | | -0.681722 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 1 1 1 1 | 87 87 | 3828 | 0.053009 | | 3 3 3 3 | 1 1 1 1 | 110 110 | 6105 | -0.053009 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9670 Printed all single excitations greater than 0.196348 Printed all double excitations greater than 0.038047 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.9902 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.0816 % Double Excitation Contribution : 3.9184 % ||T1||/||T2|| : 4.9518 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 2 1 | 88 | | 0.677730 | | 3 3 | 2 1 | 111 | | -0.677730 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 2 1 1 1 | 88 1 | 3829 | -0.016057 | | 2 1 2 1 | 2 2 1 1 | 88 2 | 3830 | 0.013042 | | 2 1 2 1 | 2 4 1 1 | 88 4 | 3832 | -0.012856 | | 2 1 2 1 | 2 1 1 2 | 88 44 | 3872 | -0.020319 | | 2 1 2 1 | 3 1 1 2 | 89 44 | 3960 | -0.018273 | | 2 1 2 1 | 3 2 1 2 | 89 45 | 3961 | 0.011815 | | 2 1 2 1 | 5 2 1 2 | 91 45 | 4140 | 0.008772 | | 2 1 2 1 | 2 3 1 2 | 88 46 | 3874 | -0.015335 | | 2 1 2 1 | 3 3 1 2 | 89 46 | 3962 | -0.008980 | | 2 1 2 1 | 2 4 1 2 | 88 47 | 3875 | -0.018393 | | 2 1 2 1 | 3 4 1 2 | 89 47 | 3963 | -0.013537 | | 2 1 2 1 | 2 7 1 2 | 88 50 | 3878 | -0.009670 | | 2 1 2 1 | 2 8 1 2 | 88 51 | 3879 | -0.011176 | | 3 1 3 1 | 2 1 1 1 | 111 1 | 6106 | 0.016057 | | 3 1 3 1 | 2 2 1 1 | 111 2 | 6107 | -0.013042 | | 3 1 3 1 | 2 4 1 1 | 111 4 | 6109 | 0.012856 | | 3 1 3 1 | 2 1 1 2 | 111 44 | 6149 | 0.020319 | | 3 1 3 1 | 3 1 1 2 | 112 44 | 6260 | 0.018273 | | 3 1 3 1 | 3 2 1 2 | 112 45 | 6261 | -0.011815 | | 3 1 3 1 | 5 2 1 2 | 114 45 | 6486 | -0.008772 | | 3 1 3 1 | 2 3 1 2 | 111 46 | 6151 | 0.015335 | | 3 1 3 1 | 3 3 1 2 | 112 46 | 6262 | 0.008980 | | 3 1 3 1 | 2 4 1 2 | 111 47 | 6152 | 0.018393 | | 3 1 3 1 | 3 4 1 2 | 112 47 | 6263 | 0.013537 | | 3 1 3 1 | 2 7 1 2 | 111 50 | 6155 | 0.009670 | | 3 1 3 1 | 2 8 1 2 | 111 51 | 6156 | 0.011176 | | 2 2 2 2 | 1 1 1 1 | 87 87 | 3828 | 0.011211 | | 2 2 2 2 | 2 1 1 1 | 88 87 | 3915 | 0.034332 | | 2 2 2 2 | 5 1 1 1 | 91 87 | 4182 | -0.012755 | | 2 2 2 2 | 2 2 1 1 | 88 88 | 3916 | -0.011053 | | 2 2 2 2 | 3 2 1 1 | 89 88 | 4004 | -0.020173 | | 2 2 2 2 | 4 2 1 1 | 90 88 | 4093 | 0.020648 | | 2 2 2 2 | 5 2 1 1 | 91 88 | 4183 | -0.014534 | | 2 2 2 2 | 7 2 1 1 | 93 88 | 4366 | 0.020314 | | 2 2 2 2 | 9 2 1 1 | 95 88 | 4553 | -0.008730 | | 2 2 2 2 | 5 4 1 1 | 91 90 | 4185 | -0.009468 | | 3 2 3 2 | 2 1 1 1 | 111 87 | 6192 | -0.020802 | | 3 2 3 2 | 1 2 1 1 | 110 88 | 6083 | 0.020802 | | 3 2 3 2 | 4 2 1 1 | 113 88 | 6416 | 0.009957 | | 3 2 3 2 | 2 4 1 1 | 111 90 | 6195 | -0.009957 | | 3 3 3 3 | 1 1 1 1 | 110 110 | 6105 | -0.011211 | | 3 3 3 3 | 2 1 1 1 | 111 110 | 6215 | -0.034332 | | 3 3 3 3 | 5 1 1 1 | 114 110 | 6551 | 0.012755 | | 3 3 3 3 | 2 2 1 1 | 111 111 | 6216 | 0.011053 | | 3 3 3 3 | 3 2 1 1 | 112 111 | 6327 | 0.020173 | | 3 3 3 3 | 4 2 1 1 | 113 111 | 6439 | -0.020648 | | 3 3 3 3 | 5 2 1 1 | 114 111 | 6552 | 0.014534 | | 3 3 3 3 | 7 2 1 1 | 116 111 | 6781 | -0.020314 | | 3 3 3 3 | 9 2 1 1 | 118 111 | 7014 | 0.008730 | | 3 3 3 3 | 5 4 1 1 | 114 113 | 6554 | 0.009468 | | 2 2 1 1 | 2 1 1 1 | 2 1 | 8780 | 0.009098 | | 2 2 1 1 | 2 2 2 1 | 25 2 | 9080 | 0.031551 | | 2 2 1 1 | 3 2 2 1 | 26 2 | 9105 | -0.010135 | | 2 2 1 1 | 5 2 2 1 | 28 2 | 9158 | 0.012906 | | 2 2 1 1 | 2 5 2 1 | 25 5 | 9083 | 0.008862 | | 2 2 1 1 | 3 2 2 2 | 26 25 | 9128 | 0.009339 | | 1 2 2 1 | 1 2 1 1 | 47 2 | 9861 | -0.013157 | | 1 2 2 1 | 2 2 1 1 | 48 2 | 9908 | 0.015478 | | 1 2 2 1 | 4 2 1 1 | 50 2 | 10005 | -0.008973 | | 1 2 2 1 | 5 2 1 1 | 51 2 | 10055 | -0.019252 | | 1 2 2 1 | 6 2 1 1 | 52 2 | 10106 | 0.013521 | | 1 2 2 1 | 10 2 1 1 | 56 2 | 10320 | -0.013103 | | 1 2 2 1 | 5 2 1 2 | 51 25 | 10078 | 0.008849 | | 1 2 2 1 | 1 3 1 2 | 47 26 | 9885 | -0.008718 | | 4 2 3 1 | 1 2 1 1 | 90 2 | 12785 | 0.032799 | | 4 2 3 1 | 2 2 1 1 | 91 2 | 12875 | -0.016311 | | 4 2 3 1 | 1 2 1 2 | 90 25 | 12808 | -0.009704 | | 4 2 3 1 | 3 2 1 2 | 92 25 | 12989 | -0.018838 | | 1 1 2 2 | 1 1 1 1 | 47 47 | 9906 | -0.008591 | | 1 1 2 2 | 4 1 1 1 | 50 47 | 10050 | -0.012864 | | 1 1 2 2 | 5 1 1 1 | 51 47 | 10100 | -0.016102 | | 1 1 2 2 | 5 2 1 1 | 51 48 | 10101 | 0.010650 | | 1 1 2 2 | 5 4 1 1 | 51 50 | 10103 | -0.010046 | | 1 1 2 2 | 9 5 1 1 | 55 51 | 10314 | 0.012337 | | 1 1 2 2 | 11 5 1 1 | 57 51 | 10425 | 0.020842 | | 4 4 3 3 | 3 1 1 1 | 92 90 | 13054 | -0.020918 | | 3 3 1 1 | 2 1 1 1 | 2 1 | 13830 | -0.009098 | | 3 3 1 1 | 2 2 2 1 | 25 2 | 14130 | -0.031551 | | 3 3 1 1 | 3 2 2 1 | 26 2 | 14155 | 0.010135 | | 3 3 1 1 | 5 2 2 1 | 28 2 | 14208 | -0.012906 | | 3 3 1 1 | 2 5 2 1 | 25 5 | 14133 | -0.008862 | | 3 3 1 1 | 3 2 2 2 | 26 25 | 14178 | -0.009339 | | 4 3 2 1 | 1 2 1 1 | 47 2 | 14911 | -0.032799 | | 4 3 2 1 | 2 2 1 1 | 48 2 | 14958 | 0.016311 | | 4 3 2 1 | 1 2 1 2 | 47 25 | 14934 | 0.009704 | | 4 3 2 1 | 3 2 1 2 | 49 25 | 15029 | 0.018838 | | 1 3 3 1 | 1 2 1 1 | 58 2 | 15483 | 0.013157 | | 1 3 3 1 | 2 2 1 1 | 59 2 | 15541 | -0.015478 | | 1 3 3 1 | 4 2 1 1 | 61 2 | 15660 | 0.008973 | | 1 3 3 1 | 5 2 1 1 | 62 2 | 15721 | -0.019252 | | 1 3 3 1 | 6 2 1 1 | 63 2 | 15783 | -0.013521 | | 1 3 3 1 | 10 2 1 1 | 67 2 | 16041 | -0.013103 | | 1 3 3 1 | 5 2 1 2 | 62 25 | 15744 | 0.008849 | | 1 3 3 1 | 1 3 1 2 | 58 26 | 15507 | 0.008718 | | 4 4 2 2 | 3 1 1 1 | 49 47 | 15051 | 0.020918 | | 1 1 3 3 | 1 1 1 1 | 58 58 | 15539 | 0.008591 | | 1 1 3 3 | 4 1 1 1 | 61 58 | 15716 | 0.012864 | | 1 1 3 3 | 5 1 1 1 | 62 58 | 15777 | -0.016102 | | 1 1 3 3 | 5 2 1 1 | 62 59 | 15778 | 0.010650 | | 1 1 3 3 | 5 4 1 1 | 62 61 | 15780 | -0.010046 | | 1 1 3 3 | 9 5 1 1 | 66 62 | 16035 | 0.012337 | | 1 1 3 3 | 11 5 1 1 | 68 62 | 16168 | -0.020842 | | 3 4 2 1 | 2 1 1 1 | 24 1 | 19155 | -0.021029 | | 3 4 2 1 | 2 2 1 1 | 24 2 | 19156 | 0.011989 | | 3 4 2 1 | 2 3 1 2 | 24 14 | 19168 | 0.012570 | | 2 4 3 1 | 2 1 1 1 | 47 1 | 19960 | 0.021029 | | 2 4 3 1 | 2 2 1 1 | 47 2 | 19961 | -0.011989 | | 2 4 3 1 | 2 3 1 2 | 47 14 | 19973 | -0.012570 | | 3 3 2 2 | 6 2 1 1 | 28 24 | 19280 | 0.016459 | | 2 3 3 2 | 2 1 1 1 | 47 23 | 19982 | 0.008789 | | 2 3 3 2 | 1 2 1 1 | 46 24 | 19937 | -0.008789 | | 2 3 3 2 | 6 2 1 1 | 51 24 | 20177 | 0.012034 | | 2 3 3 2 | 2 6 1 1 | 47 28 | 19987 | -0.012034 | | 2 2 3 3 | 6 2 1 1 | 51 47 | 20200 | -0.016459 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9730 Printed all single excitations greater than 0.196042 Printed all double excitations greater than 0.007918 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 42580 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 0.3557149086 9.6794950480 2 0.4753231751 12.9342015425 3 0.4950694033 13.4715237444 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -459.997188113512152 @@ 1 2 -459.877579847011589 @@ 1 3 -459.857833618822269 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.6795 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1051 % Double Excitation Contribution (+/-): 0.1896 % / 0.7053 % ||T1||/||T2|| : 10.5236 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 44 | | 0.843671 | | 1 1 | 2 2 | 45 | | -0.353459 | | 1 1 | 3 2 | 46 | | 0.212711 | | 1 1 | 4 2 | 47 | | 0.301678 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.004228 | | 1 1 1 1 | 1 1 2 1 | 44 1 | (-) 947 | 0.014147 | | 1 1 1 1 | 2 1 2 1 | 45 1 | (+) 991 | -0.005913 | | 1 1 1 1 | 2 1 2 1 | 45 1 | (-) 991 | -0.018456 | | 1 1 1 1 | 3 1 2 1 | 46 1 | (-) 1036 | 0.012965 | | 1 1 1 1 | 4 1 2 1 | 47 1 | (+) 1082 | 0.008232 | | 1 1 1 1 | 4 1 2 1 | 47 1 | (-) 1082 | 0.007860 | | 1 1 1 1 | 6 1 2 1 | 49 1 | (-) 1177 | -0.010060 | | 1 1 1 1 | 7 1 2 1 | 50 1 | (-) 1226 | 0.004089 | | 1 1 1 1 | 8 1 2 1 | 51 1 | (+) 1276 | 0.006456 | | 1 1 1 1 | 9 1 2 1 | 52 1 | (-) 1327 | -0.005097 | | 1 1 1 1 | 12 1 2 1 | 55 1 | (-) 1486 | 0.005207 | | 1 1 1 1 | 2 2 2 1 | 45 2 | (-) 992 | 0.008004 | | 1 1 1 1 | 3 2 2 1 | 46 2 | (-) 1037 | -0.005579 | | 1 1 1 1 | 4 2 2 1 | 47 2 | (-) 1083 | -0.004178 | | 1 1 1 1 | 1 3 2 1 | 44 3 | (-) 949 | -0.004261 | | 1 1 1 1 | 3 3 2 1 | 46 3 | (-) 1038 | 0.004043 | | 1 1 1 1 | 6 3 2 1 | 49 3 | (-) 1179 | -0.004136 | | 1 1 1 1 | 1 4 2 1 | 44 4 | (-) 950 | 0.005488 | | 1 1 1 1 | 2 4 2 1 | 45 4 | (-) 994 | -0.007362 | | 1 1 1 1 | 3 4 2 1 | 46 4 | (-) 1039 | 0.005818 | | 1 1 1 1 | 1 6 2 1 | 44 6 | (-) 952 | 0.005081 | | 1 1 1 1 | 1 7 2 1 | 44 7 | (-) 953 | -0.004519 | | 1 1 1 1 | 2 1 2 2 | 45 44 | (-) 1034 | -0.004635 | | 1 1 1 1 | 3 1 2 2 | 46 44 | (-) 1079 | -0.007644 | | 1 1 1 1 | 4 1 2 2 | 47 44 | (-) 1125 | -0.005781 | | 1 1 1 1 | 6 1 2 2 | 49 44 | (-) 1220 | 0.007476 | | 1 1 1 1 | 9 1 2 2 | 52 44 | (-) 1370 | -0.010526 | | 1 1 1 1 | 12 1 2 2 | 55 44 | (-) 1529 | -0.005666 | | 1 1 1 1 | 6 2 2 2 | 49 45 | (-) 1221 | -0.007197 | | 1 1 1 1 | 8 2 2 2 | 51 45 | (-) 1320 | -0.003949 | | 1 1 1 1 | 9 2 2 2 | 52 45 | (-) 1371 | 0.004564 | | 1 1 1 1 | 6 3 2 2 | 49 46 | (-) 1222 | 0.005277 | | 1 1 1 1 | 6 4 2 2 | 49 47 | (-) 1223 | 0.009529 | | 1 1 1 1 | 12 4 2 2 | 55 47 | (-) 1532 | -0.004186 | | 1 1 1 1 | 8 6 2 2 | 51 49 | (-) 1324 | -0.006249 | | 2 1 2 1 | 2 1 1 1 | 88 1 | (+) 3829 | 0.008401 | | 2 1 2 1 | 2 1 1 1 | 88 1 | (-) 3829 | 0.016956 | | 2 1 2 1 | 3 1 1 1 | 89 1 | (+) 3917 | -0.003991 | | 2 1 2 1 | 3 1 1 1 | 89 1 | (-) 3917 | -0.007466 | | 2 1 2 1 | 5 1 1 1 | 91 1 | (+) 4096 | 0.004270 | | 2 1 2 1 | 5 1 1 1 | 91 1 | (-) 4096 | 0.008606 | | 2 1 2 1 | 2 2 1 1 | 88 2 | (-) 3830 | -0.007584 | | 2 1 2 1 | 2 3 1 1 | 88 3 | (-) 3831 | 0.003985 | | 2 1 2 1 | 2 4 1 1 | 88 4 | (-) 3832 | 0.005969 | | 2 1 2 1 | 1 1 1 2 | 87 44 | (+) 3785 | 0.012747 | | 2 1 2 1 | 1 1 1 2 | 87 44 | (-) 3785 | 0.013831 | | 2 1 2 1 | 2 1 1 2 | 88 44 | (-) 3872 | -0.007157 | | 2 1 2 1 | 3 1 1 2 | 89 44 | (+) 3960 | -0.004005 | | 2 1 2 1 | 4 1 1 2 | 90 44 | (+) 4049 | 0.005731 | | 2 1 2 1 | 4 1 1 2 | 90 44 | (-) 4049 | 0.006279 | | 2 1 2 1 | 7 1 1 2 | 93 44 | (-) 4322 | -0.004143 | | 2 1 2 1 | 3 2 1 2 | 89 45 | (+) 3961 | 0.004973 | | 2 1 2 1 | 2 4 1 2 | 88 47 | (-) 3875 | -0.005297 | | 2 1 2 1 | 3 5 1 2 | 89 48 | (+) 3964 | -0.005679 | | 2 1 2 1 | 2 6 1 2 | 88 49 | (+) 3877 | -0.008350 | | 2 1 2 1 | 2 6 1 2 | 88 49 | (-) 3877 | -0.006892 | | 2 1 2 1 | 2 12 1 2 | 88 55 | (+) 3883 | 0.003955 | | 3 1 3 1 | 2 1 1 1 | 111 1 | (+) 6106 | 0.008401 | | 3 1 3 1 | 2 1 1 1 | 111 1 | (-) 6106 | 0.016956 | | 3 1 3 1 | 3 1 1 1 | 112 1 | (+) 6217 | -0.003991 | | 3 1 3 1 | 3 1 1 1 | 112 1 | (-) 6217 | -0.007466 | | 3 1 3 1 | 5 1 1 1 | 114 1 | (+) 6442 | 0.004270 | | 3 1 3 1 | 5 1 1 1 | 114 1 | (-) 6442 | 0.008606 | | 3 1 3 1 | 2 2 1 1 | 111 2 | (-) 6107 | -0.007584 | | 3 1 3 1 | 2 3 1 1 | 111 3 | (-) 6108 | 0.003985 | | 3 1 3 1 | 2 4 1 1 | 111 4 | (-) 6109 | 0.005969 | | 3 1 3 1 | 1 1 1 2 | 110 44 | (+) 6039 | 0.012747 | | 3 1 3 1 | 1 1 1 2 | 110 44 | (-) 6039 | 0.013831 | | 3 1 3 1 | 2 1 1 2 | 111 44 | (-) 6149 | -0.007157 | | 3 1 3 1 | 3 1 1 2 | 112 44 | (+) 6260 | -0.004005 | | 3 1 3 1 | 4 1 1 2 | 113 44 | (+) 6372 | 0.005731 | | 3 1 3 1 | 4 1 1 2 | 113 44 | (-) 6372 | 0.006279 | | 3 1 3 1 | 7 1 1 2 | 116 44 | (-) 6714 | -0.004143 | | 3 1 3 1 | 3 2 1 2 | 112 45 | (+) 6261 | 0.004973 | | 3 1 3 1 | 2 4 1 2 | 111 47 | (-) 6152 | -0.005297 | | 3 1 3 1 | 3 5 1 2 | 112 48 | (+) 6264 | 0.005679 | | 3 1 3 1 | 2 6 1 2 | 111 49 | (+) 6154 | -0.008350 | | 3 1 3 1 | 2 6 1 2 | 111 49 | (-) 6154 | -0.006892 | | 3 1 3 1 | 2 12 1 2 | 111 55 | (+) 6160 | 0.003955 | | 2 2 1 1 | 3 2 2 2 | 26 25 | (-) 9128 | 0.004688 | | 1 2 2 1 | 1 2 1 1 | 47 2 | (-) 9861 | -0.008274 | | 1 2 2 1 | 1 5 1 1 | 47 5 | (-) 9864 | -0.005419 | | 1 2 2 1 | 1 1 1 2 | 47 24 | (-) 9883 | -0.005339 | | 1 2 2 1 | 2 1 1 2 | 48 24 | (-) 9930 | 0.004390 | | 1 2 2 1 | 5 1 1 2 | 51 24 | (-) 10077 | -0.004351 | | 1 2 2 1 | 1 3 1 2 | 47 26 | (-) 9885 | -0.005888 | | 1 2 2 1 | 5 3 1 2 | 51 26 | (-) 10079 | 0.006945 | | 1 2 2 1 | 1 7 1 2 | 47 30 | (-) 9889 | 0.004672 | | 4 2 3 1 | 1 1 1 2 | 90 24 | (-) 12807 | 0.004351 | | 4 2 3 1 | 1 3 1 2 | 90 26 | (+) 12809 | -0.005679 | | 4 2 3 1 | 1 3 1 2 | 90 26 | (-) 12809 | -0.006945 | | 1 1 2 2 | 5 1 1 1 | 51 47 | (-) 10100 | 0.007446 | | 1 1 2 2 | 6 1 1 1 | 52 47 | (-) 10151 | -0.004346 | | 1 1 2 2 | 11 1 1 1 | 57 47 | (-) 10421 | 0.004952 | | 4 1 3 2 | 1 1 1 1 | 90 47 | (-) 12830 | -0.007446 | | 4 1 3 2 | 3 1 1 1 | 92 47 | (-) 13011 | -0.004952 | | 3 3 1 1 | 3 2 2 2 | 26 25 | (-) 14178 | 0.004688 | | 4 3 2 1 | 1 1 1 2 | 47 24 | (-) 14933 | 0.004351 | | 4 3 2 1 | 1 3 1 2 | 47 26 | (+) 14935 | -0.005679 | | 4 3 2 1 | 1 3 1 2 | 47 26 | (-) 14935 | -0.006945 | | 1 3 3 1 | 1 2 1 1 | 58 2 | (-) 15483 | -0.008274 | | 1 3 3 1 | 1 5 1 1 | 58 5 | (-) 15486 | -0.005419 | | 1 3 3 1 | 1 1 1 2 | 58 24 | (-) 15505 | -0.005339 | | 1 3 3 1 | 2 1 1 2 | 59 24 | (-) 15563 | 0.004390 | | 1 3 3 1 | 5 1 1 2 | 62 24 | (-) 15743 | 0.004351 | | 1 3 3 1 | 1 3 1 2 | 58 26 | (-) 15507 | -0.005888 | | 1 3 3 1 | 5 3 1 2 | 62 26 | (-) 15745 | -0.006945 | | 1 3 3 1 | 1 7 1 2 | 58 30 | (-) 15511 | 0.004672 | | 1 4 3 2 | 1 1 1 1 | 58 47 | (-) 15528 | 0.007446 | | 1 4 3 2 | 1 3 1 1 | 58 49 | (-) 15530 | 0.004952 | | 1 1 3 3 | 5 1 1 1 | 62 58 | (-) 15777 | -0.007446 | | 1 1 3 3 | 6 1 1 1 | 63 58 | (-) 15839 | -0.004346 | | 1 1 3 3 | 11 1 1 1 | 68 58 | (-) 16164 | -0.004952 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9894 Printed all single excitations greater than 0.199103 Printed all double excitations greater than 0.003784 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.9342 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1299 % Double Excitation Contribution (+/-): 0.2970 % / 0.5731 % ||T1||/||T2|| : 10.6738 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 87 | | 0.657644 | | 2 2 | 2 1 | 88 | | -0.208610 | | 3 3 | 1 1 | 110 | | 0.657644 | | 3 3 | 2 1 | 111 | | -0.208610 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 110 87 | (+) 6082 | 0.030276 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9762 Printed all single excitations greater than 0.199128 Printed all double excitations greater than 0.018656 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.4715 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9401 % Double Excitation Contribution (+/-): 0.2063 % / 0.8536 % ||T1||/||T2|| : 9.6615 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 87 | | -0.673603 | | 3 3 | 1 1 | 110 | | 0.673603 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 110 87 | (-) 6082 | -0.037924 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9534 Printed all single excitations greater than 0.198937 Printed all double excitations greater than 0.020591 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 20100 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 0.2827384822 7.6937054711 2 0.4260618704 11.5937332521 3 0.4733103630 12.8794301370 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -460.070164539906159 @@ 2 2 -459.926841151766439 @@ 2 3 -459.879592659186358 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.6937 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.9256 % Double Excitation Contribution : 5.0744 % ||T1||/||T2|| : 4.3252 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 47 | | 0.903838 | | 1 2 | 2 1 | 48 | | -0.246549 | | 1 2 | 4 1 | 50 | | 0.227230 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 16 19 1 2 | 16 62 | 6116 | -0.071834 | | 2 1 1 1 | 19 19 1 2 | 19 62 | 6119 | -0.049920 | | 1 1 2 1 | 27 18 1 2 | 73 61 | 6073 | -0.047641 | | 1 1 2 1 | 13 19 1 2 | 59 62 | 6159 | 0.054281 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9707 Printed all single excitations greater than 0.194860 Printed all double excitations greater than 0.045053 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.5937 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.4935 % Double Excitation Contribution : 4.5065 % ||T1||/||T2|| : 4.6033 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 47 | | 0.277720 | | 1 2 | 2 1 | 48 | | 0.693030 | | 1 2 | 3 1 | 49 | | -0.608659 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 23 22 1 2 | 23 65 | 6423 | -0.053484 | | 4 1 3 1 | 2 20 1 2 | 91 63 | 6291 | 0.052316 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9662 Printed all single excitations greater than 0.195442 Printed all double excitations greater than 0.042457 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.8794 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.8131 % Double Excitation Contribution : 4.1869 % ||T1||/||T2|| : 4.7837 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 2 1 | 48 | | 0.621012 | | 1 2 | 3 1 | 49 | | 0.743998 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 23 22 1 2 | 23 65 | 6423 | 0.065461 | | 2 1 1 1 | 23 22 2 2 | 46 65 | 6446 | 0.043437 | | 4 1 3 1 | 2 20 1 2 | 91 63 | 6291 | 0.044460 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9733 Printed all single excitations greater than 0.195768 Printed all double excitations greater than 0.040924 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 40100 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 0.2616165842 7.1189493875 2 0.4053861553 11.0311184248 3 0.4648835444 12.6501247402 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -460.091286437977601 @@ 2 2 -459.947516866863282 @@ 2 3 -459.888019477720718 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.1189 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7541 % Double Excitation Contribution (+/-): 0.1975 % / 1.0484 % ||T1||/||T2|| : 8.9031 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 47 | | 0.892750 | | 1 2 | 2 1 | 48 | | -0.305409 | | 1 2 | 4 1 | 50 | | 0.261371 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 16 19 1 2 | 16 62 | (-) 6116 | 0.030426 | | 2 1 1 1 | 19 19 1 2 | 19 62 | (-) 6119 | 0.023237 | | 1 1 2 1 | 13 19 1 2 | 59 62 | (-) 6159 | -0.027585 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9802 Printed all single excitations greater than 0.198750 Printed all double excitations greater than 0.022324 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.0311 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8511 % Double Excitation Contribution (+/-): 0.2409 % / 0.9081 % ||T1||/||T2|| : 9.2756 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 47 | | 0.323426 | | 1 2 | 2 1 | 48 | | 0.653602 | | 1 2 | 3 1 | 49 | | -0.648609 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.004424 | | 2 1 1 1 | 1 32 2 1 | 24 32 | (+) 3124 | -0.006361 | | 2 1 1 1 | 2 34 1 1 | 2 34 | (-) 3302 | -0.004679 | | 2 1 1 1 | 16 19 1 2 | 16 62 | (-) 6116 | 0.009150 | | 2 1 1 1 | 18 19 1 2 | 18 62 | (-) 6118 | 0.012456 | | 2 1 1 1 | 19 19 1 2 | 19 62 | (-) 6119 | 0.007010 | | 2 1 1 1 | 22 19 1 2 | 22 62 | (-) 6122 | 0.004528 | | 2 1 1 1 | 5 20 1 2 | 5 63 | (-) 6205 | 0.013933 | | 2 1 1 1 | 7 20 1 2 | 7 63 | (-) 6207 | -0.007512 | | 2 1 1 1 | 8 20 1 2 | 8 63 | (-) 6208 | 0.009080 | | 2 1 1 1 | 9 20 1 2 | 9 63 | (-) 6209 | 0.005701 | | 2 1 1 1 | 12 20 1 2 | 12 63 | (-) 6212 | 0.004505 | | 2 1 1 1 | 14 21 1 2 | 14 64 | (+) 6314 | 0.007228 | | 2 1 1 1 | 14 21 1 2 | 14 64 | (-) 6314 | -0.015013 | | 2 1 1 1 | 15 21 1 2 | 15 64 | (+) 6315 | -0.005485 | | 2 1 1 1 | 15 21 1 2 | 15 64 | (-) 6315 | 0.006815 | | 2 1 1 1 | 17 21 1 2 | 17 64 | (+) 6317 | 0.004782 | | 2 1 1 1 | 17 21 1 2 | 17 64 | (-) 6317 | -0.008162 | | 2 1 1 1 | 19 21 1 2 | 19 64 | (-) 6319 | 0.004887 | | 2 1 1 1 | 14 21 2 2 | 37 64 | (-) 6337 | -0.011495 | | 2 1 1 1 | 17 21 2 2 | 40 64 | (-) 6340 | -0.008795 | | 2 1 1 1 | 18 21 2 2 | 41 64 | (-) 6341 | -0.006297 | | 2 1 1 1 | 23 22 1 2 | 23 65 | (-) 6423 | 0.015117 | | 2 1 1 1 | 2 22 2 2 | 25 65 | (-) 6425 | -0.006486 | | 2 1 1 1 | 3 22 2 2 | 26 65 | (-) 6426 | 0.008098 | | 2 1 1 1 | 5 22 2 2 | 28 65 | (-) 6428 | 0.004719 | | 2 1 1 1 | 23 22 2 2 | 46 65 | (+) 6446 | -0.006512 | | 2 1 1 1 | 23 22 2 2 | 46 65 | (-) 6446 | 0.016265 | | 2 1 1 1 | 12 23 1 2 | 12 66 | (+) 6512 | 0.007977 | | 2 1 1 1 | 13 23 1 2 | 13 66 | (+) 6513 | 0.009242 | | 2 1 1 1 | 14 23 1 2 | 14 66 | (+) 6514 | -0.006745 | | 2 1 1 1 | 1 24 1 2 | 1 67 | (-) 6601 | -0.006388 | | 2 1 1 1 | 2 24 1 2 | 2 67 | (+) 6602 | -0.006057 | | 2 1 1 1 | 2 24 1 2 | 2 67 | (-) 6602 | -0.012893 | | 2 1 1 1 | 3 24 1 2 | 3 67 | (+) 6603 | 0.005614 | | 2 1 1 1 | 3 24 1 2 | 3 67 | (-) 6603 | 0.012777 | | 2 1 1 1 | 5 24 1 2 | 5 67 | (-) 6605 | 0.005533 | | 2 1 1 1 | 22 24 2 2 | 45 67 | (-) 6645 | 0.004454 | | 2 1 1 1 | 23 24 2 2 | 46 67 | (-) 6646 | -0.005043 | | 2 1 1 1 | 10 25 1 2 | 10 68 | (+) 6710 | -0.008565 | | 2 1 1 1 | 12 25 2 2 | 35 68 | (+) 6735 | -0.004511 | | 2 1 1 1 | 19 26 2 2 | 42 69 | (+) 6842 | -0.005363 | | 2 1 1 1 | 10 27 1 2 | 10 70 | (+) 6910 | -0.004475 | | 2 1 1 1 | 17 28 2 2 | 40 71 | (-) 7040 | -0.005700 | | 2 1 1 1 | 16 30 1 2 | 16 73 | (-) 7216 | 0.004620 | | 2 1 1 1 | 16 30 2 2 | 39 73 | (+) 7239 | -0.004550 | | 2 1 1 1 | 16 30 2 2 | 39 73 | (-) 7239 | 0.005609 | | 1 1 2 1 | 31 2 1 1 | 77 2 | (-) 177 | 0.004720 | | 1 1 2 1 | 32 2 1 1 | 78 2 | (-) 178 | -0.004906 | | 1 1 2 1 | 23 32 1 1 | 69 32 | (-) 3169 | 0.004571 | | 1 1 2 1 | 24 32 1 1 | 70 32 | (+) 3170 | 0.004706 | | 1 1 2 1 | 24 32 1 1 | 70 32 | (-) 3170 | 0.010453 | | 1 1 2 1 | 25 32 1 1 | 71 32 | (+) 3171 | -0.004497 | | 1 1 2 1 | 25 32 1 1 | 71 32 | (-) 3171 | -0.009723 | | 1 1 2 1 | 9 33 1 1 | 55 33 | (-) 3255 | 0.007434 | | 1 1 2 1 | 20 36 1 1 | 66 36 | (-) 3566 | 0.006037 | | 1 1 2 1 | 21 36 1 1 | 67 36 | (-) 3567 | -0.005825 | | 1 1 2 1 | 28 18 1 2 | 74 61 | (-) 6074 | -0.005298 | | 1 1 2 1 | 13 19 1 2 | 59 62 | (-) 6159 | -0.015823 | | 1 1 2 1 | 14 19 1 2 | 60 62 | (-) 6160 | 0.004723 | | 1 1 2 1 | 16 19 1 2 | 62 62 | (-) 6162 | -0.008161 | | 1 1 2 1 | 36 19 1 2 | 82 62 | (+) 6182 | 0.012267 | | 1 1 2 1 | 36 19 1 2 | 82 62 | (-) 6182 | -0.015350 | | 1 1 2 1 | 37 19 1 2 | 83 62 | (-) 6183 | 0.005543 | | 1 1 2 1 | 39 19 1 2 | 85 62 | (+) 6185 | 0.006397 | | 1 1 2 1 | 39 19 1 2 | 85 62 | (-) 6185 | -0.006834 | | 1 1 2 1 | 2 20 1 2 | 48 63 | (+) 6248 | -0.013045 | | 1 1 2 1 | 2 20 1 2 | 48 63 | (-) 6248 | 0.018649 | | 1 1 2 1 | 3 20 1 2 | 49 63 | (-) 6249 | -0.008535 | | 1 1 2 1 | 4 20 1 2 | 50 63 | (-) 6250 | 0.011574 | | 1 1 2 1 | 5 20 1 2 | 51 63 | (-) 6251 | 0.015323 | | 1 1 2 1 | 8 20 1 2 | 54 63 | (-) 6254 | 0.005824 | | 1 1 2 1 | 9 20 1 2 | 55 63 | (-) 6255 | 0.008561 | | 1 1 2 1 | 15 20 1 2 | 61 63 | (-) 6261 | 0.004527 | | 1 1 2 1 | 34 21 1 2 | 80 64 | (+) 6380 | 0.014616 | | 1 1 2 1 | 34 21 1 2 | 80 64 | (-) 6380 | -0.007979 | | 1 1 2 1 | 35 21 1 2 | 81 64 | (+) 6381 | 0.011325 | | 1 1 2 1 | 35 21 1 2 | 81 64 | (-) 6381 | -0.005048 | | 1 1 2 1 | 36 21 1 2 | 82 64 | (-) 6382 | -0.004594 | | 1 1 2 1 | 37 21 1 2 | 83 64 | (-) 6383 | -0.007091 | | 1 1 2 1 | 39 21 1 2 | 85 64 | (-) 6385 | -0.007649 | | 1 1 2 1 | 40 21 1 2 | 86 64 | (-) 6386 | -0.004379 | | 1 1 2 1 | 41 21 1 2 | 87 64 | (-) 6387 | -0.004584 | | 1 1 2 1 | 3 22 1 2 | 49 65 | (+) 6449 | -0.005205 | | 1 1 2 1 | 3 22 1 2 | 49 65 | (-) 6449 | 0.008412 | | 1 1 2 1 | 5 22 1 2 | 51 65 | (-) 6451 | -0.004719 | | 1 1 2 1 | 41 24 1 2 | 87 67 | (-) 6687 | -0.006180 | | 1 1 2 1 | 30 25 1 2 | 76 68 | (+) 6776 | 0.004473 | | 1 1 2 1 | 30 25 1 2 | 76 68 | (-) 6776 | -0.007269 | | 1 1 2 1 | 33 25 1 2 | 79 68 | (-) 6779 | -0.004441 | | 1 1 2 1 | 26 29 1 2 | 72 72 | (-) 7172 | 0.005850 | | 1 1 2 1 | 27 29 1 2 | 73 72 | (+) 7173 | 0.006586 | | 1 1 2 1 | 27 29 1 2 | 73 72 | (-) 7173 | -0.006199 | | 1 1 2 1 | 28 29 1 2 | 74 72 | (+) 7174 | -0.004535 | | 1 1 2 1 | 29 29 1 2 | 75 72 | (-) 7175 | 0.004426 | | 1 1 2 1 | 16 30 1 2 | 62 73 | (-) 7262 | -0.007575 | | 1 1 2 1 | 17 30 1 2 | 63 73 | (-) 7263 | 0.007078 | | 1 1 2 1 | 22 33 1 2 | 68 76 | (-) 7568 | 0.004948 | | 4 1 3 1 | 2 20 1 2 | 91 63 | (-) 6291 | -0.016499 | | 4 1 3 1 | 3 20 1 2 | 92 63 | (-) 6292 | 0.006277 | | 4 1 3 1 | 5 20 1 2 | 94 63 | (-) 6294 | -0.007994 | | 4 1 3 1 | 7 20 1 2 | 96 63 | (-) 6296 | -0.004887 | | 4 1 3 1 | 8 20 1 2 | 97 63 | (-) 6297 | -0.004580 | | 2 3 1 3 | 12 10 2 1 | 35 119 | (+) 11835 | 0.008565 | | 2 3 1 3 | 12 10 2 1 | 35 119 | (-) 11835 | 0.007422 | | 1 3 2 3 | 3 9 1 1 | 49 118 | (-) 11749 | 0.006388 | | 1 3 2 3 | 4 9 1 1 | 50 118 | (+) 11750 | 0.006057 | | 1 3 2 3 | 4 9 1 1 | 50 118 | (-) 11750 | 0.012893 | | 1 3 2 3 | 5 9 1 1 | 51 118 | (+) 11751 | -0.005614 | | 1 3 2 3 | 5 9 1 1 | 51 118 | (-) 11751 | -0.012777 | | 1 3 2 3 | 36 10 1 1 | 82 119 | (-) 11882 | -0.007575 | | 1 3 2 3 | 37 10 1 1 | 83 119 | (-) 11883 | 0.007078 | | 4 3 3 3 | 4 9 1 1 | 93 118 | (-) 11793 | -0.004454 | | 4 3 3 3 | 5 9 1 1 | 94 118 | (-) 11794 | 0.005043 | | 4 3 1 1 | 3 11 1 2 | 3 34 | (-) 15447 | -0.007750 | | 4 3 1 1 | 7 11 2 2 | 18 34 | (-) 15462 | -0.008992 | | 4 3 1 1 | 1 12 2 2 | 12 35 | (+) 15524 | -0.005957 | | 3 3 2 1 | 17 18 1 2 | 39 41 | (-) 15959 | -0.004887 | | 3 3 2 1 | 18 18 1 2 | 40 41 | (-) 15960 | 0.004719 | | 2 3 3 1 | 2 1 1 1 | 47 1 | (-) 13247 | -0.005533 | | 2 3 3 1 | 14 1 1 1 | 59 1 | (-) 13259 | 0.005701 | | 2 3 3 1 | 15 1 1 1 | 60 1 | (-) 13260 | -0.006297 | | 2 3 3 1 | 4 10 1 2 | 49 33 | (-) 15425 | -0.007543 | | 2 3 3 1 | 1 15 1 2 | 46 38 | (-) 15762 | -0.004779 | | 3 1 2 3 | 5 18 1 1 | 27 75 | (-) 18259 | -0.004887 | | 3 1 2 3 | 6 18 1 1 | 28 75 | (-) 18260 | 0.004719 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9802 Printed all single excitations greater than 0.198848 Printed all double excitations greater than 0.004288 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.6501 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7885 % Double Excitation Contribution (+/-): 0.2521 % / 0.9594 % ||T1||/||T2|| : 9.0302 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 2 1 | 48 | | 0.655242 | | 1 2 | 3 1 | 49 | | 0.725710 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 23 22 1 2 | 23 65 | (-) 6423 | -0.024208 | | 4 1 3 1 | 2 20 1 2 | 91 63 | (-) 6291 | -0.025515 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9784 Printed all single excitations greater than 0.198785 Printed all double excitations greater than 0.022013 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 20100 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 0.2827384822 7.6937054711 2 0.4260618704 11.5937332521 3 0.4733103630 12.8794301370 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -460.070164539906216 @@ 3 2 -459.926841151766439 @@ 3 3 -459.879592659186358 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.6937 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.9256 % Double Excitation Contribution : 5.0744 % ||T1||/||T2|| : 4.3252 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 58 | | 0.903838 | | 1 3 | 2 1 | 59 | | -0.246549 | | 1 3 | 4 1 | 61 | | 0.227230 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 33 2 2 | 25 76 | 7525 | -0.047641 | | 3 1 1 1 | 11 34 2 2 | 34 77 | 7634 | 0.054281 | | 1 1 3 1 | 11 33 1 2 | 68 76 | 7568 | -0.071834 | | 1 1 3 1 | 14 33 1 2 | 71 76 | 7571 | -0.049920 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9707 Printed all single excitations greater than 0.194860 Printed all double excitations greater than 0.045053 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.5937 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.4935 % Double Excitation Contribution : 4.5065 % ||T1||/||T2|| : 4.6033 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 58 | | 0.277720 | | 1 3 | 2 1 | 59 | | 0.693030 | | 1 3 | 3 1 | 60 | | -0.608659 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 9 35 1 2 | 66 78 | 7766 | 0.052316 | | 1 1 3 1 | 41 36 1 2 | 98 79 | 7898 | -0.053484 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9662 Printed all single excitations greater than 0.195442 Printed all double excitations greater than 0.042457 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.8794 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.8131 % Double Excitation Contribution : 4.1869 % ||T1||/||T2|| : 4.7837 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 2 1 | 59 | | 0.621012 | | 1 3 | 3 1 | 60 | | 0.743998 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 9 35 1 2 | 66 78 | 7766 | 0.044460 | | 1 1 3 1 | 18 36 1 2 | 75 79 | 7875 | 0.043437 | | 1 1 3 1 | 41 36 1 2 | 98 79 | 7898 | 0.065461 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9733 Printed all single excitations greater than 0.195768 Printed all double excitations greater than 0.040924 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 40100 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 0.2616165842 7.1189493875 2 0.4053861553 11.0311184248 3 0.4648835444 12.6501247402 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -460.091286437977601 @@ 3 2 -459.947516866863282 @@ 3 3 -459.888019477720718 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.1189 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7541 % Double Excitation Contribution (+/-): 0.1975 % / 1.0484 % ||T1||/||T2|| : 8.9031 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 58 | | 0.892750 | | 1 3 | 2 1 | 59 | | -0.305409 | | 1 3 | 4 1 | 61 | | 0.261371 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 11 34 2 2 | 34 77 | (-) 7634 | -0.027585 | | 1 1 3 1 | 11 33 1 2 | 68 76 | (-) 7568 | 0.030426 | | 1 1 3 1 | 14 33 1 2 | 71 76 | (-) 7571 | 0.023237 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9802 Printed all single excitations greater than 0.198750 Printed all double excitations greater than 0.022324 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.0311 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8511 % Double Excitation Contribution (+/-): 0.2409 % / 0.9081 % ||T1||/||T2|| : 9.2756 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 58 | | 0.323426 | | 1 3 | 2 1 | 59 | | 0.653602 | | 1 3 | 3 1 | 60 | | -0.648609 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.004424 | | 3 1 1 1 | 2 34 1 1 | 2 34 | (-) 3302 | -0.004679 | | 3 1 1 1 | 17 19 1 2 | 17 62 | (-) 6117 | -0.004454 | | 3 1 1 1 | 18 19 1 2 | 18 62 | (-) 6118 | 0.005043 | | 3 1 1 1 | 6 20 1 2 | 6 63 | (-) 6206 | -0.007575 | | 3 1 1 1 | 7 20 1 2 | 7 63 | (-) 6207 | 0.007078 | | 3 1 1 1 | 3 33 2 2 | 26 76 | (-) 7526 | -0.005298 | | 3 1 1 1 | 11 34 1 2 | 11 77 | (-) 7611 | -0.015350 | | 3 1 1 1 | 12 34 1 2 | 12 77 | (-) 7612 | 0.005543 | | 3 1 1 1 | 14 34 1 2 | 14 77 | (-) 7614 | -0.006834 | | 3 1 1 1 | 11 34 2 2 | 34 77 | (-) 7634 | -0.015823 | | 3 1 1 1 | 12 34 2 2 | 35 77 | (-) 7635 | 0.004723 | | 3 1 1 1 | 14 34 2 2 | 37 77 | (-) 7637 | -0.008161 | | 3 1 1 1 | 1 35 1 2 | 1 78 | (-) 7701 | -0.008535 | | 3 1 1 1 | 2 35 1 2 | 2 78 | (-) 7702 | 0.011574 | | 3 1 1 1 | 3 35 1 2 | 3 78 | (-) 7703 | 0.015323 | | 3 1 1 1 | 6 35 1 2 | 6 78 | (-) 7706 | 0.005824 | | 3 1 1 1 | 7 35 1 2 | 7 78 | (-) 7707 | 0.008561 | | 3 1 1 1 | 13 35 1 2 | 13 78 | (-) 7713 | 0.004527 | | 3 1 1 1 | 20 35 2 2 | 43 78 | (-) 7743 | -0.015013 | | 3 1 1 1 | 21 35 2 2 | 44 78 | (-) 7744 | 0.006815 | | 3 1 1 1 | 23 35 2 2 | 46 78 | (-) 7746 | -0.008162 | | 3 1 1 1 | 9 36 2 2 | 32 79 | (+) 7832 | 0.014616 | | 3 1 1 1 | 9 36 2 2 | 32 79 | (-) 7832 | -0.007979 | | 3 1 1 1 | 10 36 2 2 | 33 79 | (+) 7833 | 0.011325 | | 3 1 1 1 | 10 36 2 2 | 33 79 | (-) 7833 | -0.005048 | | 3 1 1 1 | 11 36 2 2 | 34 79 | (-) 7834 | -0.004594 | | 3 1 1 1 | 12 36 2 2 | 35 79 | (-) 7835 | -0.007091 | | 3 1 1 1 | 14 36 2 2 | 37 79 | (-) 7837 | -0.007649 | | 3 1 1 1 | 15 36 2 2 | 38 79 | (-) 7838 | -0.004379 | | 3 1 1 1 | 16 36 2 2 | 39 79 | (-) 7839 | -0.004584 | | 3 1 1 1 | 1 37 1 2 | 1 80 | (-) 7901 | 0.008098 | | 3 1 1 1 | 3 37 1 2 | 3 80 | (-) 7903 | 0.004719 | | 3 1 1 1 | 5 40 2 2 | 28 83 | (+) 8228 | 0.004473 | | 3 1 1 1 | 5 40 2 2 | 28 83 | (-) 8228 | -0.007269 | | 3 1 1 1 | 8 40 2 2 | 31 83 | (-) 8231 | -0.004441 | | 4 1 2 1 | 1 32 1 1 | 47 32 | (+) 3147 | -0.006361 | | 4 1 2 1 | 11 34 1 2 | 57 77 | (-) 7657 | 0.013933 | | 4 1 2 1 | 2 35 1 2 | 48 78 | (-) 7748 | 0.004887 | | 4 1 2 1 | 7 38 1 2 | 53 81 | (-) 8053 | 0.006388 | | 4 1 2 1 | 8 38 1 2 | 54 81 | (+) 8054 | 0.006057 | | 4 1 2 1 | 8 38 1 2 | 54 81 | (-) 8054 | 0.012893 | | 4 1 2 1 | 9 38 1 2 | 55 81 | (+) 8055 | -0.005614 | | 4 1 2 1 | 9 38 1 2 | 55 81 | (-) 8055 | -0.012777 | | 4 1 2 1 | 11 38 1 2 | 57 81 | (-) 8057 | 0.005533 | | 1 1 3 1 | 20 2 1 1 | 77 2 | (-) 177 | 0.004720 | | 1 1 3 1 | 21 2 1 1 | 78 2 | (-) 178 | -0.004906 | | 1 1 3 1 | 12 32 1 1 | 69 32 | (-) 3169 | 0.004571 | | 1 1 3 1 | 13 32 1 1 | 70 32 | (+) 3170 | 0.004706 | | 1 1 3 1 | 13 32 1 1 | 70 32 | (-) 3170 | 0.010453 | | 1 1 3 1 | 14 32 1 1 | 71 32 | (+) 3171 | -0.004497 | | 1 1 3 1 | 14 32 1 1 | 71 32 | (-) 3171 | -0.009723 | | 1 1 3 1 | 21 33 1 1 | 78 33 | (-) 3278 | 0.007434 | | 1 1 3 1 | 9 36 1 1 | 66 36 | (-) 3566 | 0.006037 | | 1 1 3 1 | 10 36 1 1 | 67 36 | (-) 3567 | -0.005825 | | 1 1 3 1 | 16 18 1 2 | 73 61 | (-) 6073 | 0.006388 | | 1 1 3 1 | 17 18 1 2 | 74 61 | (+) 6074 | 0.006057 | | 1 1 3 1 | 17 18 1 2 | 74 61 | (-) 6074 | 0.012893 | | 1 1 3 1 | 18 18 1 2 | 75 61 | (+) 6075 | -0.005614 | | 1 1 3 1 | 18 18 1 2 | 75 61 | (-) 6075 | -0.012777 | | 1 1 3 1 | 25 19 1 2 | 82 62 | (-) 6182 | 0.007422 | | 1 1 3 1 | 11 33 1 2 | 68 76 | (-) 7568 | 0.009150 | | 1 1 3 1 | 13 33 1 2 | 70 76 | (-) 7570 | 0.012456 | | 1 1 3 1 | 14 33 1 2 | 71 76 | (-) 7571 | 0.007010 | | 1 1 3 1 | 17 33 1 2 | 74 76 | (-) 7574 | 0.004528 | | 1 1 3 1 | 2 34 1 2 | 59 77 | (-) 7659 | -0.007512 | | 1 1 3 1 | 3 34 1 2 | 60 77 | (-) 7660 | 0.009080 | | 1 1 3 1 | 4 34 1 2 | 61 77 | (-) 7661 | -0.005701 | | 1 1 3 1 | 7 34 1 2 | 64 77 | (-) 7664 | 0.004505 | | 1 1 3 1 | 43 34 1 2 | 100 77 | (+) 7700 | -0.013045 | | 1 1 3 1 | 43 34 1 2 | 100 77 | (-) 7700 | 0.018649 | | 1 1 3 1 | 9 35 1 2 | 66 78 | (-) 7766 | -0.016499 | | 1 1 3 1 | 10 35 1 2 | 67 78 | (-) 7767 | 0.006277 | | 1 1 3 1 | 12 35 1 2 | 69 78 | (-) 7769 | -0.007994 | | 1 1 3 1 | 14 35 1 2 | 71 78 | (-) 7771 | -0.004887 | | 1 1 3 1 | 15 35 1 2 | 72 78 | (-) 7772 | -0.004580 | | 1 1 3 1 | 32 35 1 2 | 89 78 | (-) 7789 | -0.011495 | | 1 1 3 1 | 35 35 1 2 | 92 78 | (-) 7792 | -0.008795 | | 1 1 3 1 | 36 35 1 2 | 93 78 | (-) 7793 | 0.006297 | | 1 1 3 1 | 18 36 1 2 | 75 79 | (-) 7875 | 0.016265 | | 1 1 3 1 | 21 36 1 2 | 78 79 | (-) 7878 | 0.008412 | | 1 1 3 1 | 23 36 1 2 | 80 79 | (-) 7880 | -0.004719 | | 1 1 3 1 | 41 36 1 2 | 98 79 | (-) 7898 | 0.015117 | | 1 1 3 1 | 43 36 1 2 | 100 79 | (-) 7900 | -0.006486 | | 1 1 3 1 | 7 37 1 2 | 64 80 | (+) 7964 | 0.007977 | | 1 1 3 1 | 8 37 1 2 | 65 80 | (+) 7965 | 0.009242 | | 1 1 3 1 | 9 37 1 2 | 66 80 | (+) 7966 | -0.006745 | | 1 1 3 1 | 40 38 1 2 | 97 81 | (-) 8097 | -0.004454 | | 1 1 3 1 | 41 38 1 2 | 98 81 | (-) 8098 | 0.005043 | | 1 1 3 1 | 5 39 1 2 | 62 82 | (-) 8162 | 0.006180 | | 1 1 3 1 | 30 39 1 2 | 87 82 | (+) 8187 | -0.004511 | | 1 1 3 1 | 5 41 1 2 | 62 84 | (+) 8362 | -0.004475 | | 1 1 3 1 | 35 42 1 2 | 92 85 | (-) 8492 | -0.005700 | | 3 2 1 2 | 1 1 2 1 | 24 87 | (-) 8624 | 0.005850 | | 3 2 1 2 | 2 1 2 1 | 25 87 | (+) 8625 | 0.006586 | | 3 2 1 2 | 2 1 2 1 | 25 87 | (-) 8625 | -0.006199 | | 3 2 1 2 | 3 1 2 1 | 26 87 | (+) 8626 | -0.004535 | | 3 2 1 2 | 4 1 2 1 | 27 87 | (-) 8627 | 0.004426 | | 3 2 1 2 | 14 2 1 1 | 14 88 | (-) 8714 | 0.007575 | | 3 2 1 2 | 15 2 1 1 | 15 88 | (-) 8715 | -0.007078 | | 3 2 1 2 | 20 5 1 1 | 20 91 | (-) 9020 | 0.004948 | | 1 2 3 2 | 11 1 1 1 | 68 87 | (-) 8668 | 0.005609 | | 1 2 3 2 | 34 1 1 1 | 91 87 | (-) 8691 | 0.004620 | | 4 2 1 1 | 11 2 2 1 | 22 2 | (-) 13290 | -0.005533 | | 3 2 2 1 | 6 18 1 2 | 28 41 | (-) 15948 | -0.004887 | | 3 2 2 1 | 7 18 1 2 | 29 41 | (-) 15949 | 0.004719 | | 2 2 3 1 | 3 1 1 1 | 48 1 | (-) 13248 | 0.005701 | | 2 2 3 1 | 4 1 1 1 | 49 1 | (-) 13249 | -0.006297 | | 2 2 3 1 | 1 11 1 2 | 46 34 | (+) 15490 | -0.008565 | | 4 1 1 2 | 8 26 2 1 | 19 72 | (+) 18047 | -0.006397 | | 4 1 1 2 | 9 26 2 1 | 20 72 | (+) 18048 | -0.004782 | | 4 1 1 2 | 10 26 2 1 | 21 72 | (+) 18049 | 0.005205 | | 4 1 1 2 | 5 29 2 1 | 16 75 | (-) 18248 | -0.004887 | | 4 1 1 2 | 6 29 2 1 | 17 75 | (-) 18249 | 0.004719 | | 3 1 2 2 | 15 21 1 1 | 37 67 | (-) 17725 | -0.007543 | | 3 1 2 2 | 12 22 1 1 | 34 68 | (-) 17790 | -0.007750 | | 3 1 2 2 | 2 23 1 1 | 24 69 | (+) 17848 | 0.005485 | | 3 1 2 2 | 9 23 1 1 | 31 69 | (+) 17855 | 0.004550 | | 3 1 2 2 | 1 26 1 1 | 23 72 | (-) 18051 | 0.004779 | | 2 1 3 2 | 14 21 1 1 | 59 67 | (+) 17747 | -0.012267 | | 2 1 3 2 | 15 21 1 1 | 60 67 | (+) 17748 | -0.007228 | | 2 1 3 2 | 16 21 1 1 | 61 67 | (+) 17749 | 0.006512 | | 2 1 3 2 | 18 21 1 1 | 63 67 | (+) 17751 | -0.008565 | | 2 1 3 2 | 18 21 1 1 | 63 67 | (-) 17751 | 0.008992 | | 2 1 3 2 | 19 21 1 1 | 64 67 | (+) 17752 | 0.005363 | | 2 1 3 2 | 23 22 1 1 | 68 68 | (+) 17824 | -0.005957 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9802 Printed all single excitations greater than 0.198848 Printed all double excitations greater than 0.004288 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.6501 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7885 % Double Excitation Contribution (+/-): 0.2521 % / 0.9594 % ||T1||/||T2|| : 9.0302 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 2 1 | 59 | | 0.655242 | | 1 3 | 3 1 | 60 | | 0.725710 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 9 35 1 2 | 66 78 | (-) 7766 | -0.025515 | | 1 1 3 1 | 41 36 1 2 | 98 79 | (-) 7898 | -0.024208 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9784 Printed all single excitations greater than 0.198785 Printed all double excitations greater than 0.022013 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 19044 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 0.5078141816 13.8183268027 2 0.5106329178 13.8950285165 3 0.5469346795 14.8828497004 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -459.845088840547362 @@ 4 2 -459.842270104345914 @@ 4 3 -459.805968342688686 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.8183 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.7665 % Double Excitation Contribution : 4.2335 % ||T1||/||T2|| : 4.7562 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 46 | | 0.679547 | | 3 2 | 1 1 | 23 | | 0.679546 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 11 2 2 2 | 22 45 | 13014 | 0.047628 | | 2 1 3 1 | 22 1 1 2 | 67 44 | 12991 | 0.058059 | | 3 2 2 2 | 21 3 1 1 | 43 89 | 16027 | 0.047628 | | 2 2 3 2 | 21 3 1 1 | 66 89 | 16050 | 0.058059 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9669 Printed all single excitations greater than 0.195721 Printed all double excitations greater than 0.041151 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.8950 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.9650 % Double Excitation Contribution : 4.0350 % ||T1||/||T2|| : 4.8768 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 46 | | 0.674096 | | 3 2 | 1 1 | 23 | | -0.674096 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 11 2 2 2 | 22 45 | 13014 | -0.044634 | | 2 1 3 1 | 22 1 1 2 | 67 44 | 12991 | -0.044634 | | 3 2 2 2 | 21 3 1 1 | 43 89 | 16027 | 0.044634 | | 2 2 3 2 | 21 3 1 1 | 66 89 | 16050 | 0.044634 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9575 Printed all single excitations greater than 0.195923 Printed all double excitations greater than 0.040175 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.8828 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.8979 % Double Excitation Contribution : 4.1021 % ||T1||/||T2|| : 4.8351 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 2 1 | 47 | | -0.669569 | | 3 2 | 2 1 | 24 | | 0.669569 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | -0.008333 | | 3 2 1 1 | 1 2 1 1 | 1 2 | 101 | 0.008333 | | 3 2 1 1 | 2 2 2 1 | 25 2 | 125 | 0.010169 | | 3 2 1 1 | 5 2 2 1 | 28 2 | 128 | 0.010902 | | 3 2 1 1 | 2 2 1 2 | 2 25 | 2402 | -0.010169 | | 3 2 1 1 | 2 5 1 2 | 2 28 | 2702 | -0.010902 | | 4 2 2 1 | 1 2 1 1 | 47 2 | 147 | -0.012593 | | 4 2 2 1 | 2 2 1 1 | 48 2 | 148 | 0.015377 | | 4 2 2 1 | 4 2 1 1 | 50 2 | 150 | -0.008471 | | 4 2 2 1 | 5 2 1 1 | 51 2 | 151 | -0.033697 | | 4 2 2 1 | 6 2 1 1 | 52 2 | 152 | 0.013425 | | 4 2 2 1 | 10 2 1 1 | 56 2 | 156 | -0.016593 | | 4 2 2 1 | 5 2 1 2 | 51 25 | 2451 | 0.010837 | | 4 2 2 1 | 11 2 1 2 | 57 25 | 2457 | 0.018802 | | 4 2 2 1 | 1 3 1 2 | 47 26 | 2547 | -0.008666 | | 1 2 3 1 | 33 2 1 1 | 90 2 | 190 | 0.033697 | | 1 2 3 1 | 34 2 1 1 | 91 2 | 191 | -0.016593 | | 1 2 3 1 | 33 2 1 2 | 90 25 | 2490 | -0.010837 | | 1 2 3 1 | 35 2 1 2 | 92 25 | 2492 | -0.018802 | | 3 1 1 2 | 2 1 1 1 | 2 47 | 4602 | -0.033697 | | 3 1 1 2 | 2 1 2 1 | 25 47 | 4625 | 0.010837 | | 3 1 1 2 | 2 2 1 1 | 2 48 | 4702 | 0.016593 | | 3 1 1 2 | 2 3 2 1 | 25 49 | 4825 | 0.018802 | | 3 1 1 2 | 2 12 1 1 | 2 58 | 5702 | 0.012593 | | 3 1 1 2 | 3 12 2 1 | 26 58 | 5726 | 0.008666 | | 3 1 1 2 | 2 13 1 1 | 2 59 | 5802 | -0.015377 | | 3 1 1 2 | 2 15 1 1 | 2 61 | 6002 | 0.008471 | | 3 1 1 2 | 2 16 1 1 | 2 62 | 6102 | -0.033697 | | 3 1 1 2 | 2 16 2 1 | 25 62 | 6125 | 0.010837 | | 3 1 1 2 | 2 17 1 1 | 2 63 | 6202 | -0.013425 | | 3 1 1 2 | 2 21 1 1 | 2 67 | 6602 | -0.016593 | | 3 1 1 2 | 2 22 2 1 | 25 68 | 6725 | 0.018802 | | 4 1 2 2 | 1 1 1 1 | 47 47 | 4647 | 0.018009 | | 4 1 2 2 | 2 1 1 1 | 48 47 | 4648 | -0.011668 | | 4 1 2 2 | 4 1 1 1 | 50 47 | 4650 | 0.011253 | | 4 1 2 2 | 9 1 1 1 | 55 47 | 4655 | -0.012390 | | 4 1 2 2 | 5 12 1 1 | 51 58 | 5751 | 0.018009 | | 4 1 2 2 | 5 13 1 1 | 51 59 | 5851 | -0.011668 | | 4 1 2 2 | 5 15 1 1 | 51 61 | 6051 | 0.011253 | | 4 1 2 2 | 1 16 1 1 | 47 62 | 6147 | 0.018009 | | 4 1 2 2 | 2 16 1 1 | 48 62 | 6148 | -0.011668 | | 4 1 2 2 | 4 16 1 1 | 50 62 | 6150 | 0.011253 | | 4 1 2 2 | 9 16 1 1 | 55 62 | 6155 | -0.012390 | | 4 1 2 2 | 5 20 1 1 | 51 66 | 6551 | -0.012390 | | 1 1 3 2 | 33 12 1 1 | 90 58 | 5790 | -0.018009 | | 1 1 3 2 | 33 13 1 1 | 90 59 | 5890 | 0.011668 | | 1 1 3 2 | 33 15 1 1 | 90 61 | 6090 | -0.011253 | | 1 1 3 2 | 33 20 1 1 | 90 66 | 6590 | 0.012390 | | 4 1 1 1 | 9 2 2 1 | 20 2 | 10088 | -0.021383 | | 4 1 1 1 | 5 4 2 1 | 16 4 | 10220 | 0.012114 | | 4 1 1 1 | 11 2 2 2 | 22 45 | 13014 | 0.011562 | | 4 1 1 1 | 9 3 2 2 | 20 46 | 13080 | -0.017216 | | 4 1 1 1 | 11 3 2 2 | 22 46 | 13082 | -0.014494 | | 4 1 1 1 | 1 4 1 2 | 1 47 | 13129 | 0.011238 | | 4 1 1 1 | 7 4 2 2 | 18 47 | 13146 | 0.019260 | | 4 1 1 1 | 8 4 2 2 | 19 47 | 13147 | -0.008959 | | 4 1 1 1 | 10 4 2 2 | 21 47 | 13149 | 0.011991 | | 4 1 1 1 | 5 5 2 2 | 16 48 | 13212 | -0.018151 | | 4 1 1 1 | 6 5 2 2 | 17 48 | 13213 | 0.011756 | | 4 1 1 1 | 7 5 2 2 | 18 48 | 13214 | -0.008611 | | 4 1 1 1 | 8 5 2 2 | 19 48 | 13215 | -0.013312 | | 4 1 1 1 | 4 6 2 2 | 15 49 | 13279 | -0.013411 | | 4 1 1 1 | 9 9 1 2 | 9 52 | 13477 | 0.008598 | | 4 1 1 1 | 6 10 1 2 | 6 53 | 13542 | -0.009030 | | 4 1 1 1 | 7 10 1 2 | 7 53 | 13543 | -0.008806 | | 4 1 1 1 | 3 12 1 2 | 3 55 | 13675 | -0.016894 | | 3 1 2 1 | 21 2 1 1 | 43 2 | 10111 | 0.021383 | | 3 1 2 1 | 17 4 1 1 | 39 4 | 10243 | -0.012114 | | 3 1 2 1 | 14 27 1 1 | 36 27 | 11804 | 0.011952 | | 3 1 2 1 | 1 2 1 2 | 23 45 | 13015 | 0.008830 | | 3 1 2 1 | 23 2 1 2 | 45 45 | 13037 | -0.016230 | | 3 1 2 1 | 1 3 1 2 | 23 46 | 13083 | -0.016395 | | 3 1 2 1 | 4 3 1 2 | 26 46 | 13086 | -0.009373 | | 3 1 2 1 | 5 3 1 2 | 27 46 | 13087 | -0.010410 | | 3 1 2 1 | 8 3 1 2 | 30 46 | 13090 | 0.011952 | | 3 1 2 1 | 1 4 1 2 | 23 47 | 13151 | -0.016894 | | 2 1 3 1 | 14 27 1 1 | 59 27 | 11827 | -0.011952 | | 2 1 3 1 | 22 1 1 2 | 67 44 | 12991 | 0.011562 | | 2 1 3 1 | 1 2 1 2 | 46 45 | 13038 | 0.013446 | | 2 1 3 1 | 3 2 1 2 | 48 45 | 13040 | -0.012801 | | 2 1 3 1 | 4 2 1 2 | 49 45 | 13041 | -0.021383 | | 2 1 3 1 | 9 2 1 2 | 54 45 | 13046 | -0.012114 | | 2 1 3 1 | 18 3 1 2 | 63 46 | 13123 | 0.035433 | | 2 1 3 1 | 19 3 1 2 | 64 46 | 13124 | -0.008959 | | 2 1 3 1 | 20 3 1 2 | 65 46 | 13125 | -0.010194 | | 2 1 3 1 | 21 3 1 2 | 66 46 | 13126 | 0.016745 | | 2 1 3 1 | 23 3 1 2 | 68 46 | 13128 | 0.016894 | | 2 1 3 1 | 3 11 1 2 | 48 54 | 13652 | 0.016894 | | 2 1 3 1 | 22 13 1 2 | 67 56 | 13807 | 0.011144 | | 4 2 1 2 | 10 4 2 1 | 21 90 | 16073 | 0.016230 | | 4 2 1 2 | 11 4 2 1 | 22 90 | 16074 | -0.013446 | | 4 2 1 2 | 2 5 1 1 | 2 91 | 16122 | 0.009373 | | 4 2 1 2 | 3 5 1 1 | 3 91 | 16123 | 0.010410 | | 4 2 1 2 | 6 5 1 1 | 6 91 | 16126 | 0.011952 | | 4 2 1 2 | 9 15 2 1 | 20 101 | 16820 | -0.011144 | | 3 2 2 2 | 21 3 1 1 | 43 89 | 16027 | -0.011562 | | 3 2 2 2 | 22 3 1 1 | 44 89 | 16028 | -0.008830 | | 3 2 2 2 | 2 4 1 1 | 24 90 | 16076 | 0.012801 | | 3 2 2 2 | 3 4 1 1 | 25 90 | 16077 | -0.021383 | | 3 2 2 2 | 8 4 1 1 | 30 90 | 16082 | -0.012114 | | 3 2 2 2 | 17 5 1 1 | 39 91 | 16159 | -0.019260 | | 3 2 2 2 | 18 5 1 1 | 40 91 | 16160 | 0.008959 | | 3 2 2 2 | 20 5 1 1 | 42 91 | 16162 | -0.011991 | | 3 2 2 2 | 22 5 1 1 | 44 91 | 16164 | 0.016894 | | 3 2 2 2 | 14 7 1 1 | 36 93 | 16292 | 0.013411 | | 3 2 2 2 | 5 11 1 1 | 27 97 | 16555 | 0.009030 | | 3 2 2 2 | 6 11 1 1 | 28 97 | 16556 | 0.008806 | | 3 2 2 2 | 2 13 1 1 | 24 99 | 16688 | 0.016894 | | 2 2 3 2 | 21 3 1 1 | 66 89 | 16050 | -0.011562 | | 2 2 3 2 | 19 4 1 1 | 64 90 | 16116 | 0.017216 | | 2 2 3 2 | 21 4 1 1 | 66 90 | 16118 | 0.014494 | | 2 2 3 2 | 22 4 1 1 | 67 90 | 16119 | 0.016395 | | 2 2 3 2 | 17 5 1 1 | 62 91 | 16182 | -0.035433 | | 2 2 3 2 | 18 5 1 1 | 63 91 | 16183 | 0.008959 | | 2 2 3 2 | 19 5 1 1 | 64 91 | 16184 | 0.010194 | | 2 2 3 2 | 20 5 1 1 | 65 91 | 16185 | -0.016745 | | 2 2 3 2 | 22 5 1 1 | 67 91 | 16187 | -0.016894 | | 2 2 3 2 | 23 5 1 1 | 68 91 | 16188 | -0.011238 | | 2 2 3 2 | 15 6 1 1 | 60 92 | 16248 | 0.018151 | | 2 2 3 2 | 16 6 1 1 | 61 92 | 16249 | -0.011756 | | 2 2 3 2 | 17 6 1 1 | 62 92 | 16250 | 0.008611 | | 2 2 3 2 | 18 6 1 1 | 63 92 | 16251 | 0.013312 | | 2 2 3 2 | 8 10 1 1 | 53 96 | 16513 | -0.008598 | | 2 2 3 2 | 2 13 1 1 | 47 99 | 16711 | -0.016894 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9621 Printed all single excitations greater than 0.195855 Printed all double excitations greater than 0.008101 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 38020 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 0.4950676992 13.4714773719 2 0.5113872602 13.9155552186 3 0.5252845404 14.2937194474 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -459.857835322981771 @@ 4 2 -459.841515761898279 @@ 4 3 -459.827618481779098 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.4715 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9400 % Double Excitation Contribution (+/-): 0.2063 % / 0.8537 % ||T1||/||T2|| : 9.6612 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 46 | | 0.673606 | | 3 2 | 1 1 | 23 | | 0.673606 | +-----------------------------------------------------------------------------+ | 2 1 3 1 | 22 1 1 2 | 67 44 | (-) 12991 | -0.021068 | | 2 2 3 2 | 21 3 1 1 | 66 89 | (-) 16050 | -0.021068 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9531 Printed all single excitations greater than 0.198937 Printed all double excitations greater than 0.020591 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.9156 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7429 % Double Excitation Contribution (+/-): 0.2174 % / 1.0397 % ||T1||/||T2|| : 8.8627 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 46 | | -0.686111 | | 3 2 | 1 1 | 23 | | 0.686111 | +-----------------------------------------------------------------------------+ | 2 1 3 1 | 22 1 1 2 | 67 44 | (-) 12991 | -0.027946 | | 2 2 3 2 | 21 3 1 1 | 66 89 | (-) 16050 | 0.027946 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9711 Printed all single excitations greater than 0.198739 Printed all double excitations greater than 0.022424 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.2937 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0138 % Double Excitation Contribution (+/-): 0.1678 % / 0.8183 % ||T1||/||T2|| : 10.0202 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 2 1 | 47 | | 0.667080 | | 3 2 | 2 1 | 24 | | 0.667080 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.003984 | | 3 2 1 1 | 2 1 2 1 | 25 1 | (-) 25 | -0.004000 | | 3 2 1 1 | 1 2 1 1 | 1 2 | (-) 101 | -0.003984 | | 3 2 1 1 | 2 2 2 1 | 25 2 | (-) 125 | -0.005483 | | 3 2 1 1 | 5 2 2 1 | 28 2 | (-) 128 | -0.005461 | | 3 2 1 1 | 1 2 1 2 | 1 25 | (-) 2401 | 0.004000 | | 3 2 1 1 | 2 2 1 2 | 2 25 | (-) 2402 | 0.005483 | | 3 2 1 1 | 2 5 1 2 | 2 28 | (-) 2702 | 0.005461 | | 4 2 2 1 | 1 2 1 1 | 47 2 | (-) 147 | 0.004096 | | 4 2 2 1 | 2 2 1 1 | 48 2 | (-) 148 | -0.005223 | | 4 2 2 1 | 5 2 1 1 | 51 2 | (-) 151 | 0.009056 | | 4 2 2 1 | 10 2 1 1 | 56 2 | (-) 156 | 0.006224 | | 4 2 2 1 | 1 2 1 2 | 47 25 | (-) 2447 | 0.005368 | | 4 2 2 1 | 9 2 1 2 | 55 25 | (-) 2455 | -0.005572 | | 4 2 2 1 | 1 3 1 2 | 47 26 | (-) 2547 | -0.005139 | | 1 2 3 1 | 33 2 1 1 | 90 2 | (+) 190 | 0.005467 | | 1 2 3 1 | 33 2 1 1 | 90 2 | (-) 190 | -0.016797 | | 1 2 3 1 | 34 2 1 1 | 91 2 | (-) 191 | 0.008366 | | 1 2 3 1 | 33 2 1 2 | 90 25 | (-) 2490 | 0.005068 | | 1 2 3 1 | 35 2 1 2 | 92 25 | (-) 2492 | 0.008885 | | 3 1 1 2 | 2 1 1 1 | 2 47 | (+) 4602 | 0.005467 | | 3 1 1 2 | 2 1 1 1 | 2 47 | (-) 4602 | 0.016797 | | 3 1 1 2 | 2 1 2 1 | 25 47 | (-) 4625 | -0.005068 | | 3 1 1 2 | 2 2 1 1 | 2 48 | (-) 4702 | -0.008366 | | 3 1 1 2 | 2 3 2 1 | 25 49 | (-) 4825 | -0.008885 | | 3 1 1 2 | 2 12 1 1 | 2 58 | (-) 5702 | -0.004096 | | 3 1 1 2 | 2 12 2 1 | 25 58 | (-) 5725 | -0.005368 | | 3 1 1 2 | 3 12 2 1 | 26 58 | (-) 5726 | 0.005139 | | 3 1 1 2 | 2 13 1 1 | 2 59 | (-) 5802 | 0.005223 | | 3 1 1 2 | 2 16 1 1 | 2 62 | (-) 6102 | 0.009056 | | 3 1 1 2 | 2 20 2 1 | 25 66 | (-) 6525 | 0.005572 | | 3 1 1 2 | 2 21 1 1 | 2 67 | (-) 6602 | 0.006224 | | 4 1 2 2 | 11 1 1 1 | 57 47 | (-) 4657 | 0.005264 | | 4 1 2 2 | 5 3 1 1 | 51 49 | (-) 4851 | 0.004678 | | 4 1 2 2 | 5 12 1 1 | 51 58 | (-) 5751 | 0.010252 | | 4 1 2 2 | 5 13 1 1 | 51 59 | (-) 5851 | -0.006162 | | 4 1 2 2 | 5 15 1 1 | 51 61 | (-) 6051 | 0.006406 | | 4 1 2 2 | 1 16 1 1 | 47 62 | (+) 6147 | 0.004067 | | 4 1 2 2 | 1 16 1 1 | 47 62 | (-) 6147 | 0.010252 | | 4 1 2 2 | 2 16 1 1 | 48 62 | (+) 6148 | -0.004334 | | 4 1 2 2 | 2 16 1 1 | 48 62 | (-) 6148 | -0.006162 | | 4 1 2 2 | 4 16 1 1 | 50 62 | (-) 6150 | 0.006406 | | 4 1 2 2 | 8 16 1 1 | 54 62 | (-) 6154 | 0.004043 | | 4 1 2 2 | 9 16 1 1 | 55 62 | (-) 6155 | -0.006319 | | 4 1 2 2 | 11 16 1 1 | 57 62 | (-) 6157 | 0.003981 | | 4 1 2 2 | 5 19 1 1 | 51 65 | (-) 6451 | 0.004043 | | 4 1 2 2 | 5 20 1 1 | 51 66 | (+) 6551 | 0.005762 | | 4 1 2 2 | 5 20 1 1 | 51 66 | (-) 6551 | -0.006319 | | 4 1 2 2 | 2 22 1 1 | 48 68 | (+) 6748 | -0.004638 | | 4 1 2 2 | 5 22 1 1 | 51 68 | (-) 6751 | -0.003981 | | 1 1 3 2 | 35 16 1 1 | 92 62 | (-) 6192 | 0.004678 | | 1 1 3 2 | 33 22 1 1 | 90 68 | (-) 6790 | 0.005264 | | 4 1 1 1 | 11 2 2 2 | 22 45 | (-) 13014 | -0.005606 | | 4 1 1 1 | 9 3 2 2 | 20 46 | (+) 13080 | -0.008928 | | 4 1 1 1 | 9 3 2 2 | 20 46 | (-) 13080 | 0.008133 | | 4 1 1 1 | 10 3 2 2 | 21 46 | (+) 13081 | 0.005383 | | 4 1 1 1 | 11 3 2 2 | 22 46 | (+) 13082 | -0.004830 | | 4 1 1 1 | 11 3 2 2 | 22 46 | (-) 13082 | 0.007170 | | 4 1 1 1 | 7 4 2 2 | 18 47 | (-) 13146 | -0.009841 | | 4 1 1 1 | 8 4 2 2 | 19 47 | (-) 13147 | 0.004141 | | 4 1 1 1 | 10 4 2 2 | 21 47 | (-) 13149 | -0.006075 | | 4 1 1 1 | 5 5 2 2 | 16 48 | (+) 13212 | -0.003977 | | 4 1 1 1 | 5 5 2 2 | 16 48 | (-) 13212 | 0.008745 | | 4 1 1 1 | 6 5 2 2 | 17 48 | (-) 13213 | -0.005682 | | 4 1 1 1 | 7 5 2 2 | 18 48 | (-) 13214 | 0.004031 | | 4 1 1 1 | 8 5 2 2 | 19 48 | (-) 13215 | 0.006373 | | 4 1 1 1 | 4 6 2 2 | 15 49 | (-) 13279 | 0.004451 | | 4 1 1 1 | 9 9 1 2 | 9 52 | (+) 13477 | 0.004254 | | 4 1 1 1 | 9 9 1 2 | 9 52 | (-) 13477 | -0.004592 | | 4 1 1 1 | 6 10 1 2 | 6 53 | (-) 13542 | 0.004426 | | 4 1 1 1 | 1 13 1 2 | 1 56 | (-) 13741 | 0.004012 | | 3 1 2 1 | 4 1 1 2 | 26 44 | (-) 12950 | 0.004294 | | 3 1 2 1 | 1 2 1 2 | 23 45 | (+) 13015 | -0.005674 | | 3 1 2 1 | 23 2 1 2 | 45 45 | (-) 13037 | 0.008148 | | 3 1 2 1 | 1 3 1 2 | 23 46 | (+) 13083 | -0.006916 | | 3 1 2 1 | 1 3 1 2 | 23 46 | (-) 13083 | 0.007943 | | 3 1 2 1 | 2 3 1 2 | 24 46 | (-) 13084 | -0.004077 | | 3 1 2 1 | 4 3 1 2 | 26 46 | (-) 13086 | 0.004775 | | 3 1 2 1 | 5 3 1 2 | 27 46 | (-) 13087 | 0.005151 | | 3 1 2 1 | 8 3 1 2 | 30 46 | (-) 13090 | -0.005944 | | 3 1 2 1 | 1 4 1 2 | 23 47 | (-) 13151 | 0.008555 | | 2 1 3 1 | 22 1 1 2 | 67 44 | (-) 12991 | -0.006397 | | 2 1 3 1 | 1 2 1 2 | 46 45 | (-) 13038 | -0.006798 | | 2 1 3 1 | 3 2 1 2 | 48 45 | (-) 13040 | 0.006318 | | 2 1 3 1 | 4 2 1 2 | 49 45 | (+) 13041 | 0.006456 | | 2 1 3 1 | 4 2 1 2 | 49 45 | (-) 13041 | 0.010989 | | 2 1 3 1 | 5 2 1 2 | 50 45 | (-) 13042 | -0.004010 | | 2 1 3 1 | 9 2 1 2 | 54 45 | (-) 13046 | 0.005989 | | 2 1 3 1 | 18 3 1 2 | 63 46 | (-) 13123 | -0.016728 | | 2 1 3 1 | 21 3 1 2 | 66 46 | (-) 13126 | -0.007403 | | 2 1 3 1 | 23 3 1 2 | 68 46 | (-) 13128 | -0.005768 | | 4 2 1 2 | 2 3 1 1 | 2 89 | (-) 15986 | 0.004294 | | 4 2 1 2 | 10 4 2 1 | 21 90 | (-) 16073 | 0.008148 | | 4 2 1 2 | 11 4 2 1 | 22 90 | (-) 16074 | -0.006798 | | 4 2 1 2 | 2 5 1 1 | 2 91 | (-) 16122 | 0.004775 | | 4 2 1 2 | 3 5 1 1 | 3 91 | (-) 16123 | 0.005151 | | 4 2 1 2 | 6 5 1 1 | 6 91 | (-) 16126 | 0.005944 | | 3 2 2 2 | 21 3 1 1 | 43 89 | (-) 16027 | -0.005606 | | 3 2 2 2 | 2 4 1 1 | 24 90 | (-) 16076 | 0.006318 | | 3 2 2 2 | 3 4 1 1 | 25 90 | (+) 16077 | -0.006456 | | 3 2 2 2 | 3 4 1 1 | 25 90 | (-) 16077 | -0.010989 | | 3 2 2 2 | 4 4 1 1 | 26 90 | (-) 16078 | -0.004010 | | 3 2 2 2 | 8 4 1 1 | 30 90 | (-) 16082 | -0.005989 | | 3 2 2 2 | 17 5 1 1 | 39 91 | (+) 16159 | 0.005674 | | 3 2 2 2 | 17 5 1 1 | 39 91 | (-) 16159 | -0.009841 | | 3 2 2 2 | 18 5 1 1 | 40 91 | (-) 16160 | 0.004141 | | 3 2 2 2 | 20 5 1 1 | 42 91 | (-) 16162 | -0.006075 | | 3 2 2 2 | 22 5 1 1 | 44 91 | (-) 16164 | 0.008555 | | 3 2 2 2 | 14 7 1 1 | 36 93 | (-) 16292 | 0.004451 | | 3 2 2 2 | 5 11 1 1 | 27 97 | (-) 16555 | 0.004426 | | 3 2 2 2 | 23 14 1 1 | 45 100 | (-) 16777 | 0.004012 | | 2 2 3 2 | 21 3 1 1 | 66 89 | (-) 16050 | -0.006397 | | 2 2 3 2 | 19 4 1 1 | 64 90 | (+) 16116 | -0.008928 | | 2 2 3 2 | 19 4 1 1 | 64 90 | (-) 16116 | 0.008133 | | 2 2 3 2 | 20 4 1 1 | 65 90 | (+) 16117 | 0.005383 | | 2 2 3 2 | 21 4 1 1 | 66 90 | (+) 16118 | -0.004830 | | 2 2 3 2 | 21 4 1 1 | 66 90 | (-) 16118 | 0.007170 | | 2 2 3 2 | 22 4 1 1 | 67 90 | (+) 16119 | -0.006916 | | 2 2 3 2 | 22 4 1 1 | 67 90 | (-) 16119 | 0.007943 | | 2 2 3 2 | 23 4 1 1 | 68 90 | (-) 16120 | 0.004077 | | 2 2 3 2 | 17 5 1 1 | 62 91 | (-) 16182 | -0.016728 | | 2 2 3 2 | 20 5 1 1 | 65 91 | (-) 16185 | -0.007403 | | 2 2 3 2 | 22 5 1 1 | 67 91 | (-) 16187 | -0.005768 | | 2 2 3 2 | 15 6 1 1 | 60 92 | (+) 16248 | -0.003977 | | 2 2 3 2 | 15 6 1 1 | 60 92 | (-) 16248 | 0.008745 | | 2 2 3 2 | 16 6 1 1 | 61 92 | (-) 16249 | -0.005682 | | 2 2 3 2 | 17 6 1 1 | 62 92 | (-) 16250 | 0.004031 | | 2 2 3 2 | 18 6 1 1 | 63 92 | (-) 16251 | 0.006373 | | 2 2 3 2 | 8 10 1 1 | 53 96 | (+) 16513 | 0.004254 | | 2 2 3 2 | 8 10 1 1 | 53 96 | (-) 16513 | -0.004592 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9466 Printed all single excitations greater than 0.199011 Printed all double excitations greater than 0.003972 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 132 Number of t2 amplitudes : 21224 Total number of amplitudes in ccsd : 21356 Iter. 1: Coupled cluster RSTAR energy : -460.3529030221448579 Iter. 1: Coupled cluster CC3 energy : -460.3623185659387218 Iter. 2: Coupled cluster CC3 energy : -460.3627705394458758 Iter. 3: Coupled cluster CC3 energy : -460.3629113052793969 Iter. 4: Coupled cluster CC3 energy : -460.3629184397159975 Iter. 5: Coupled cluster CC3 energy : -460.3629162097201402 Iter. 6: Coupled cluster CC3 energy : -460.3629162198288896 Iter. 7: Coupled cluster CC3 energy : -460.3629163175566532 Iter. 8: Coupled cluster CC3 energy : -460.3629162868833760 Iter. 9: Coupled cluster CC3 energy : -460.3629162847091720 CC3 energy converged to within 0.10D-07 is -460.362916284709 Final 2-norm of the CC vector function: 3.18113094D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -460.1095117127 Total RSTAR energy: -460.3529030221 Total CC3 energy: -460.3629162847 +--------------------------------------------+ ! 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: 21356 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= 0.550880 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4437189908 12.0742079400 2 0.5060384120 13.7700056540 3 0.5497597013 14.9597224541 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -459.919197293907303 @@ 1 2 -459.856877872705127 @@ 1 3 -459.813156583450507 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.0742 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.5574 % Double Excitation Contribution : 5.4426 % ||T1||/||T2|| : 4.1682 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 44 | | 0.900007 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 2 | 44 44 | 990 | -0.058254 | | 1 1 1 1 | 3 1 2 2 | 46 44 | 1079 | -0.061475 | | 1 1 1 1 | 4 1 2 2 | 47 44 | 1125 | -0.051741 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9055 Printed all single excitations greater than 0.194481 Printed all double excitations greater than 0.046659 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.7700 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.6886 % Double Excitation Contribution : 4.3114 % ||T1||/||T2|| : 4.7111 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 87 | | 0.679538 | | 3 3 | 1 1 | 110 | | -0.679538 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 1 1 1 1 | 87 87 | 3828 | 0.059193 | | 3 3 3 3 | 1 1 1 1 | 110 110 | 6105 | -0.059193 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9647 Printed all single excitations greater than 0.195641 Printed all double excitations greater than 0.041528 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.9597 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.4150 % Double Excitation Contribution : 4.5850 % ||T1||/||T2|| : 4.5618 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 2 1 | 88 | | 0.675531 | | 3 3 | 2 1 | 111 | | -0.675531 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 2 1 1 1 | 88 1 | 3829 | -0.017611 | | 2 1 2 1 | 2 2 1 1 | 88 2 | 3830 | 0.014398 | | 2 1 2 1 | 2 4 1 1 | 88 4 | 3832 | -0.013889 | | 2 1 2 1 | 2 1 1 2 | 88 44 | 3872 | -0.025081 | | 2 1 2 1 | 3 1 1 2 | 89 44 | 3960 | -0.020544 | | 2 1 2 1 | 3 2 1 2 | 89 45 | 3961 | 0.013176 | | 2 1 2 1 | 5 2 1 2 | 91 45 | 4140 | 0.009390 | | 2 1 2 1 | 2 3 1 2 | 88 46 | 3874 | -0.018146 | | 2 1 2 1 | 3 3 1 2 | 89 46 | 3962 | -0.009980 | | 2 1 2 1 | 2 4 1 2 | 88 47 | 3875 | -0.021126 | | 2 1 2 1 | 3 4 1 2 | 89 47 | 3963 | -0.014852 | | 2 1 2 1 | 2 7 1 2 | 88 50 | 3878 | -0.010400 | | 2 1 2 1 | 2 8 1 2 | 88 51 | 3879 | -0.011914 | | 3 1 3 1 | 2 1 1 1 | 111 1 | 6106 | 0.017611 | | 3 1 3 1 | 2 2 1 1 | 111 2 | 6107 | -0.014398 | | 3 1 3 1 | 2 4 1 1 | 111 4 | 6109 | 0.013889 | | 3 1 3 1 | 2 1 1 2 | 111 44 | 6149 | 0.025081 | | 3 1 3 1 | 3 1 1 2 | 112 44 | 6260 | 0.020544 | | 3 1 3 1 | 3 2 1 2 | 112 45 | 6261 | -0.013176 | | 3 1 3 1 | 5 2 1 2 | 114 45 | 6486 | -0.009390 | | 3 1 3 1 | 2 3 1 2 | 111 46 | 6151 | 0.018146 | | 3 1 3 1 | 3 3 1 2 | 112 46 | 6262 | 0.009980 | | 3 1 3 1 | 2 4 1 2 | 111 47 | 6152 | 0.021126 | | 3 1 3 1 | 3 4 1 2 | 112 47 | 6263 | 0.014852 | | 3 1 3 1 | 2 7 1 2 | 111 50 | 6155 | 0.010400 | | 3 1 3 1 | 2 8 1 2 | 111 51 | 6156 | 0.011914 | | 2 2 2 2 | 1 1 1 1 | 87 87 | 3828 | 0.012510 | | 2 2 2 2 | 2 1 1 1 | 88 87 | 3915 | 0.038726 | | 2 2 2 2 | 5 1 1 1 | 91 87 | 4182 | -0.012852 | | 2 2 2 2 | 2 2 1 1 | 88 88 | 3916 | -0.012494 | | 2 2 2 2 | 3 2 1 1 | 89 88 | 4004 | -0.022340 | | 2 2 2 2 | 4 2 1 1 | 90 88 | 4093 | 0.021590 | | 2 2 2 2 | 5 2 1 1 | 91 88 | 4183 | -0.014926 | | 2 2 2 2 | 7 2 1 1 | 93 88 | 4366 | 0.021053 | | 2 2 2 2 | 9 2 1 1 | 95 88 | 4553 | -0.008817 | | 2 2 2 2 | 5 4 1 1 | 91 90 | 4185 | -0.009554 | | 3 2 3 2 | 2 1 1 1 | 111 87 | 6192 | -0.024696 | | 3 2 3 2 | 1 2 1 1 | 110 88 | 6083 | 0.024696 | | 3 2 3 2 | 4 2 1 1 | 113 88 | 6416 | 0.010654 | | 3 2 3 2 | 2 4 1 1 | 111 90 | 6195 | -0.010654 | | 3 3 3 3 | 1 1 1 1 | 110 110 | 6105 | -0.012510 | | 3 3 3 3 | 2 1 1 1 | 111 110 | 6215 | -0.038726 | | 3 3 3 3 | 5 1 1 1 | 114 110 | 6551 | 0.012852 | | 3 3 3 3 | 2 2 1 1 | 111 111 | 6216 | 0.012494 | | 3 3 3 3 | 3 2 1 1 | 112 111 | 6327 | 0.022340 | | 3 3 3 3 | 4 2 1 1 | 113 111 | 6439 | -0.021590 | | 3 3 3 3 | 5 2 1 1 | 114 111 | 6552 | 0.014926 | | 3 3 3 3 | 7 2 1 1 | 116 111 | 6781 | -0.021053 | | 3 3 3 3 | 9 2 1 1 | 118 111 | 7014 | 0.008817 | | 3 3 3 3 | 5 4 1 1 | 114 113 | 6554 | 0.009554 | | 2 2 1 1 | 2 1 1 1 | 2 1 | 8780 | 0.009162 | | 2 2 1 1 | 2 2 2 1 | 25 2 | 9080 | 0.033827 | | 2 2 1 1 | 3 2 2 1 | 26 2 | 9105 | -0.010546 | | 2 2 1 1 | 5 2 2 1 | 28 2 | 9158 | 0.013234 | | 2 2 1 1 | 2 5 2 1 | 25 5 | 9083 | 0.009156 | | 2 2 1 1 | 3 2 2 2 | 26 25 | 9128 | 0.010028 | | 1 2 2 1 | 1 2 1 1 | 47 2 | 9861 | -0.014486 | | 1 2 2 1 | 2 2 1 1 | 48 2 | 9908 | 0.017027 | | 1 2 2 1 | 4 2 1 1 | 50 2 | 10005 | -0.009687 | | 1 2 2 1 | 5 2 1 1 | 51 2 | 10055 | -0.020591 | | 1 2 2 1 | 6 2 1 1 | 52 2 | 10106 | 0.014150 | | 1 2 2 1 | 10 2 1 1 | 56 2 | 10320 | -0.013415 | | 1 2 2 1 | 5 2 1 2 | 51 25 | 10078 | 0.009872 | | 1 2 2 1 | 1 3 1 2 | 47 26 | 9885 | -0.008962 | | 4 2 3 1 | 1 2 1 1 | 90 2 | 12785 | 0.035335 | | 4 2 3 1 | 2 2 1 1 | 91 2 | 12875 | -0.016879 | | 4 2 3 1 | 1 2 1 2 | 90 25 | 12808 | -0.010759 | | 4 2 3 1 | 3 2 1 2 | 92 25 | 12989 | -0.019512 | | 1 1 2 2 | 1 1 1 1 | 47 47 | 9906 | -0.013322 | | 1 1 2 2 | 4 1 1 1 | 50 47 | 10050 | -0.016675 | | 1 1 2 2 | 5 1 1 1 | 51 47 | 10100 | -0.019153 | | 1 1 2 2 | 5 2 1 1 | 51 48 | 10101 | 0.012437 | | 1 1 2 2 | 5 4 1 1 | 51 50 | 10103 | -0.011567 | | 1 1 2 2 | 9 5 1 1 | 55 51 | 10314 | 0.013036 | | 1 1 2 2 | 11 5 1 1 | 57 51 | 10425 | 0.021694 | | 4 4 3 3 | 3 1 1 1 | 92 90 | 13054 | -0.021612 | | 3 3 1 1 | 2 1 1 1 | 2 1 | 13830 | -0.009162 | | 3 3 1 1 | 2 2 2 1 | 25 2 | 14130 | -0.033827 | | 3 3 1 1 | 3 2 2 1 | 26 2 | 14155 | 0.010546 | | 3 3 1 1 | 5 2 2 1 | 28 2 | 14208 | -0.013234 | | 3 3 1 1 | 2 5 2 1 | 25 5 | 14133 | -0.009156 | | 3 3 1 1 | 3 2 2 2 | 26 25 | 14178 | -0.010028 | | 4 3 2 1 | 1 2 1 1 | 47 2 | 14911 | -0.035335 | | 4 3 2 1 | 2 2 1 1 | 48 2 | 14958 | 0.016879 | | 4 3 2 1 | 1 2 1 2 | 47 25 | 14934 | 0.010759 | | 4 3 2 1 | 3 2 1 2 | 49 25 | 15029 | 0.019512 | | 1 3 3 1 | 1 2 1 1 | 58 2 | 15483 | 0.014486 | | 1 3 3 1 | 2 2 1 1 | 59 2 | 15541 | -0.017027 | | 1 3 3 1 | 4 2 1 1 | 61 2 | 15660 | 0.009687 | | 1 3 3 1 | 5 2 1 1 | 62 2 | 15721 | -0.020591 | | 1 3 3 1 | 6 2 1 1 | 63 2 | 15783 | -0.014150 | | 1 3 3 1 | 10 2 1 1 | 67 2 | 16041 | -0.013415 | | 1 3 3 1 | 5 2 1 2 | 62 25 | 15744 | 0.009872 | | 1 3 3 1 | 1 3 1 2 | 58 26 | 15507 | 0.008962 | | 4 4 2 2 | 3 1 1 1 | 49 47 | 15051 | 0.021612 | | 1 1 3 3 | 1 1 1 1 | 58 58 | 15539 | 0.013322 | | 1 1 3 3 | 4 1 1 1 | 61 58 | 15716 | 0.016675 | | 1 1 3 3 | 5 1 1 1 | 62 58 | 15777 | -0.019153 | | 1 1 3 3 | 5 2 1 1 | 62 59 | 15778 | 0.012437 | | 1 1 3 3 | 5 4 1 1 | 62 61 | 15780 | -0.011567 | | 1 1 3 3 | 9 5 1 1 | 66 62 | 16035 | 0.013036 | | 1 1 3 3 | 11 5 1 1 | 68 62 | 16168 | -0.021694 | | 3 4 2 1 | 2 1 1 1 | 24 1 | 19155 | -0.022515 | | 3 4 2 1 | 2 2 1 1 | 24 2 | 19156 | 0.012465 | | 3 4 2 1 | 2 3 1 2 | 24 14 | 19168 | 0.012880 | | 2 4 3 1 | 2 1 1 1 | 47 1 | 19960 | 0.022515 | | 2 4 3 1 | 2 2 1 1 | 47 2 | 19961 | -0.012465 | | 2 4 3 1 | 2 3 1 2 | 47 14 | 19973 | -0.012880 | | 3 3 2 2 | 6 2 1 1 | 28 24 | 19280 | 0.017004 | | 2 3 3 2 | 2 1 1 1 | 47 23 | 19982 | 0.010110 | | 2 3 3 2 | 1 2 1 1 | 46 24 | 19937 | -0.010110 | | 2 3 3 2 | 6 2 1 1 | 51 24 | 20177 | 0.012462 | | 2 3 3 2 | 2 6 1 1 | 47 28 | 19987 | -0.012462 | | 2 2 3 3 | 6 2 1 1 | 51 47 | 20200 | -0.017004 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9727 Printed all single excitations greater than 0.195361 Printed all double excitations greater than 0.008565 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= 0.549760 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.443720 12.074232 2 0.506039 13.770014 3 0.549760 14.959740 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 -459.813155939172304 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.0742 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.5574 % Double Excitation Contribution : 5.4426 % ||T1||/||T2|| : 4.1682 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 44 | | 0.900007 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 2 | 44 44 | 990 | -0.058254 | | 1 1 1 1 | 3 1 2 2 | 46 44 | 1079 | -0.061475 | | 1 1 1 1 | 4 1 2 2 | 47 44 | 1125 | -0.051741 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9055 Printed all single excitations greater than 0.194481 Printed all double excitations greater than 0.046659 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.7700 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.6886 % Double Excitation Contribution : 4.3114 % ||T1||/||T2|| : 4.7111 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 87 | | 0.679539 | | 3 3 | 1 1 | 110 | | -0.679539 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 1 1 1 1 | 87 87 | 3828 | 0.059193 | | 3 3 3 3 | 1 1 1 1 | 110 110 | 6105 | -0.059193 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9647 Printed all single excitations greater than 0.195641 Printed all double excitations greater than 0.041528 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.9597 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.4150 % Double Excitation Contribution : 4.5850 % ||T1||/||T2|| : 4.5618 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 2 1 | 88 | | 0.675531 | | 3 3 | 2 1 | 111 | | -0.675531 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 2 1 1 1 | 88 1 | 3829 | -0.017611 | | 2 1 2 1 | 2 2 1 1 | 88 2 | 3830 | 0.014398 | | 2 1 2 1 | 2 4 1 1 | 88 4 | 3832 | -0.013889 | | 2 1 2 1 | 2 1 1 2 | 88 44 | 3872 | -0.025081 | | 2 1 2 1 | 3 1 1 2 | 89 44 | 3960 | -0.020544 | | 2 1 2 1 | 3 2 1 2 | 89 45 | 3961 | 0.013176 | | 2 1 2 1 | 5 2 1 2 | 91 45 | 4140 | 0.009389 | | 2 1 2 1 | 2 3 1 2 | 88 46 | 3874 | -0.018146 | | 2 1 2 1 | 3 3 1 2 | 89 46 | 3962 | -0.009980 | | 2 1 2 1 | 2 4 1 2 | 88 47 | 3875 | -0.021126 | | 2 1 2 1 | 3 4 1 2 | 89 47 | 3963 | -0.014852 | | 2 1 2 1 | 2 7 1 2 | 88 50 | 3878 | -0.010400 | | 2 1 2 1 | 2 8 1 2 | 88 51 | 3879 | -0.011914 | | 3 1 3 1 | 2 1 1 1 | 111 1 | 6106 | 0.017611 | | 3 1 3 1 | 2 2 1 1 | 111 2 | 6107 | -0.014398 | | 3 1 3 1 | 2 4 1 1 | 111 4 | 6109 | 0.013889 | | 3 1 3 1 | 2 1 1 2 | 111 44 | 6149 | 0.025081 | | 3 1 3 1 | 3 1 1 2 | 112 44 | 6260 | 0.020544 | | 3 1 3 1 | 3 2 1 2 | 112 45 | 6261 | -0.013176 | | 3 1 3 1 | 5 2 1 2 | 114 45 | 6486 | -0.009389 | | 3 1 3 1 | 2 3 1 2 | 111 46 | 6151 | 0.018146 | | 3 1 3 1 | 3 3 1 2 | 112 46 | 6262 | 0.009980 | | 3 1 3 1 | 2 4 1 2 | 111 47 | 6152 | 0.021126 | | 3 1 3 1 | 3 4 1 2 | 112 47 | 6263 | 0.014852 | | 3 1 3 1 | 2 7 1 2 | 111 50 | 6155 | 0.010400 | | 3 1 3 1 | 2 8 1 2 | 111 51 | 6156 | 0.011914 | | 2 2 2 2 | 1 1 1 1 | 87 87 | 3828 | 0.012510 | | 2 2 2 2 | 2 1 1 1 | 88 87 | 3915 | 0.038726 | | 2 2 2 2 | 5 1 1 1 | 91 87 | 4182 | -0.012852 | | 2 2 2 2 | 2 2 1 1 | 88 88 | 3916 | -0.012494 | | 2 2 2 2 | 3 2 1 1 | 89 88 | 4004 | -0.022340 | | 2 2 2 2 | 4 2 1 1 | 90 88 | 4093 | 0.021590 | | 2 2 2 2 | 5 2 1 1 | 91 88 | 4183 | -0.014926 | | 2 2 2 2 | 7 2 1 1 | 93 88 | 4366 | 0.021053 | | 2 2 2 2 | 9 2 1 1 | 95 88 | 4553 | -0.008817 | | 2 2 2 2 | 5 4 1 1 | 91 90 | 4185 | -0.009554 | | 3 2 3 2 | 2 1 1 1 | 111 87 | 6192 | -0.024696 | | 3 2 3 2 | 1 2 1 1 | 110 88 | 6083 | 0.024696 | | 3 2 3 2 | 4 2 1 1 | 113 88 | 6416 | 0.010654 | | 3 2 3 2 | 2 4 1 1 | 111 90 | 6195 | -0.010654 | | 3 3 3 3 | 1 1 1 1 | 110 110 | 6105 | -0.012510 | | 3 3 3 3 | 2 1 1 1 | 111 110 | 6215 | -0.038726 | | 3 3 3 3 | 5 1 1 1 | 114 110 | 6551 | 0.012852 | | 3 3 3 3 | 2 2 1 1 | 111 111 | 6216 | 0.012494 | | 3 3 3 3 | 3 2 1 1 | 112 111 | 6327 | 0.022340 | | 3 3 3 3 | 4 2 1 1 | 113 111 | 6439 | -0.021590 | | 3 3 3 3 | 5 2 1 1 | 114 111 | 6552 | 0.014926 | | 3 3 3 3 | 7 2 1 1 | 116 111 | 6781 | -0.021053 | | 3 3 3 3 | 9 2 1 1 | 118 111 | 7014 | 0.008817 | | 3 3 3 3 | 5 4 1 1 | 114 113 | 6554 | 0.009554 | | 2 2 1 1 | 2 1 1 1 | 2 1 | 8780 | 0.009162 | | 2 2 1 1 | 2 2 2 1 | 25 2 | 9080 | 0.033827 | | 2 2 1 1 | 3 2 2 1 | 26 2 | 9105 | -0.010546 | | 2 2 1 1 | 5 2 2 1 | 28 2 | 9158 | 0.013234 | | 2 2 1 1 | 2 5 2 1 | 25 5 | 9083 | 0.009156 | | 2 2 1 1 | 3 2 2 2 | 26 25 | 9128 | 0.010028 | | 1 2 2 1 | 1 2 1 1 | 47 2 | 9861 | -0.014486 | | 1 2 2 1 | 2 2 1 1 | 48 2 | 9908 | 0.017027 | | 1 2 2 1 | 4 2 1 1 | 50 2 | 10005 | -0.009687 | | 1 2 2 1 | 5 2 1 1 | 51 2 | 10055 | -0.020591 | | 1 2 2 1 | 6 2 1 1 | 52 2 | 10106 | 0.014150 | | 1 2 2 1 | 10 2 1 1 | 56 2 | 10320 | -0.013415 | | 1 2 2 1 | 5 2 1 2 | 51 25 | 10078 | 0.009872 | | 1 2 2 1 | 1 3 1 2 | 47 26 | 9885 | -0.008962 | | 4 2 3 1 | 1 2 1 1 | 90 2 | 12785 | 0.035335 | | 4 2 3 1 | 2 2 1 1 | 91 2 | 12875 | -0.016879 | | 4 2 3 1 | 1 2 1 2 | 90 25 | 12808 | -0.010759 | | 4 2 3 1 | 3 2 1 2 | 92 25 | 12989 | -0.019512 | | 1 1 2 2 | 1 1 1 1 | 47 47 | 9906 | -0.013322 | | 1 1 2 2 | 4 1 1 1 | 50 47 | 10050 | -0.016675 | | 1 1 2 2 | 5 1 1 1 | 51 47 | 10100 | -0.019153 | | 1 1 2 2 | 5 2 1 1 | 51 48 | 10101 | 0.012437 | | 1 1 2 2 | 5 4 1 1 | 51 50 | 10103 | -0.011567 | | 1 1 2 2 | 9 5 1 1 | 55 51 | 10314 | 0.013036 | | 1 1 2 2 | 11 5 1 1 | 57 51 | 10425 | 0.021694 | | 4 4 3 3 | 3 1 1 1 | 92 90 | 13054 | -0.021612 | | 3 3 1 1 | 2 1 1 1 | 2 1 | 13830 | -0.009162 | | 3 3 1 1 | 2 2 2 1 | 25 2 | 14130 | -0.033827 | | 3 3 1 1 | 3 2 2 1 | 26 2 | 14155 | 0.010546 | | 3 3 1 1 | 5 2 2 1 | 28 2 | 14208 | -0.013234 | | 3 3 1 1 | 2 5 2 1 | 25 5 | 14133 | -0.009156 | | 3 3 1 1 | 3 2 2 2 | 26 25 | 14178 | -0.010028 | | 4 3 2 1 | 1 2 1 1 | 47 2 | 14911 | -0.035335 | | 4 3 2 1 | 2 2 1 1 | 48 2 | 14958 | 0.016879 | | 4 3 2 1 | 1 2 1 2 | 47 25 | 14934 | 0.010759 | | 4 3 2 1 | 3 2 1 2 | 49 25 | 15029 | 0.019512 | | 1 3 3 1 | 1 2 1 1 | 58 2 | 15483 | 0.014486 | | 1 3 3 1 | 2 2 1 1 | 59 2 | 15541 | -0.017027 | | 1 3 3 1 | 4 2 1 1 | 61 2 | 15660 | 0.009687 | | 1 3 3 1 | 5 2 1 1 | 62 2 | 15721 | -0.020591 | | 1 3 3 1 | 6 2 1 1 | 63 2 | 15783 | -0.014150 | | 1 3 3 1 | 10 2 1 1 | 67 2 | 16041 | -0.013415 | | 1 3 3 1 | 5 2 1 2 | 62 25 | 15744 | 0.009872 | | 1 3 3 1 | 1 3 1 2 | 58 26 | 15507 | 0.008962 | | 4 4 2 2 | 3 1 1 1 | 49 47 | 15051 | 0.021612 | | 1 1 3 3 | 1 1 1 1 | 58 58 | 15539 | 0.013322 | | 1 1 3 3 | 4 1 1 1 | 61 58 | 15716 | 0.016675 | | 1 1 3 3 | 5 1 1 1 | 62 58 | 15777 | -0.019153 | | 1 1 3 3 | 5 2 1 1 | 62 59 | 15778 | 0.012437 | | 1 1 3 3 | 5 4 1 1 | 62 61 | 15780 | -0.011567 | | 1 1 3 3 | 9 5 1 1 | 66 62 | 16035 | 0.013036 | | 1 1 3 3 | 11 5 1 1 | 68 62 | 16168 | -0.021694 | | 3 4 2 1 | 2 1 1 1 | 24 1 | 19155 | -0.022515 | | 3 4 2 1 | 2 2 1 1 | 24 2 | 19156 | 0.012465 | | 3 4 2 1 | 2 3 1 2 | 24 14 | 19168 | 0.012880 | | 2 4 3 1 | 2 1 1 1 | 47 1 | 19960 | 0.022515 | | 2 4 3 1 | 2 2 1 1 | 47 2 | 19961 | -0.012465 | | 2 4 3 1 | 2 3 1 2 | 47 14 | 19973 | -0.012880 | | 3 3 2 2 | 6 2 1 1 | 28 24 | 19280 | 0.017004 | | 2 3 3 2 | 2 1 1 1 | 47 23 | 19982 | 0.010110 | | 2 3 3 2 | 1 2 1 1 | 46 24 | 19937 | -0.010110 | | 2 3 3 2 | 6 2 1 1 | 51 24 | 20177 | 0.012462 | | 2 3 3 2 | 2 6 1 1 | 47 28 | 19987 | -0.012462 | | 2 2 3 3 | 6 2 1 1 | 51 47 | 20200 | -0.017004 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9727 Printed all single excitations greater than 0.195361 Printed all double excitations greater than 0.008565 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= 0.506039 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.443787 12.076050 2 0.506091 13.771437 Converged root to diff. -0.000052 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -459.856825255697288 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.0760 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.5762 % Double Excitation Contribution : 5.4238 % ||T1||/||T2|| : 4.1758 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 44 | | 0.900111 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 2 | 44 44 | 990 | -0.058084 | | 1 1 1 1 | 3 1 2 2 | 46 44 | 1079 | -0.061355 | | 1 1 1 1 | 4 1 2 2 | 47 44 | 1125 | -0.051649 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9055 Printed all single excitations greater than 0.194501 Printed all double excitations greater than 0.046578 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.7714 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.7026 % Double Excitation Contribution : 4.2974 % ||T1||/||T2|| : 4.7191 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 87 | | 0.679590 | | 3 3 | 1 1 | 110 | | -0.679590 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 1 1 1 1 | 87 87 | 3828 | 0.059049 | | 3 3 3 3 | 1 1 1 1 | 110 110 | 6105 | -0.059049 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9647 Printed all single excitations greater than 0.195655 Printed all double excitations greater than 0.041460 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.443787 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.443879 12.078560 Converged root to diff. -0.000092 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -459.919037375021105 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.0786 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.6017 % Double Excitation Contribution : 5.3983 % ||T1||/||T2|| : 4.1862 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 44 | | 0.900236 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 2 | 44 44 | 990 | -0.057854 | | 1 1 1 1 | 3 1 2 2 | 46 44 | 1079 | -0.061176 | | 1 1 1 1 | 4 1 2 2 | 47 44 | 1125 | -0.051515 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9056 Printed all single excitations greater than 0.194527 Printed all double excitations greater than 0.046469 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 42580 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= 0.495069 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3555620612 9.6753358583 2 0.4746745971 12.9165528376 3 0.4938081365 13.4372029288 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -460.007354223490552 @@ 1 2 -459.888241687566790 @@ 1 3 -459.869108148191685 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.6753 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9395 % Double Excitation Contribution (+/-): 0.2286 % / 0.8319 % ||T1||/||T2|| : 9.6591 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 44 | | 0.843858 | | 1 1 | 2 2 | 45 | | -0.352437 | | 1 1 | 3 2 | 46 | | 0.211438 | | 1 1 | 4 2 | 47 | | 0.300615 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.004368 | | 1 1 1 1 | 1 1 2 1 | 44 1 | (-) 947 | 0.015944 | | 1 1 1 1 | 2 1 2 1 | 45 1 | (+) 991 | -0.006501 | | 1 1 1 1 | 2 1 2 1 | 45 1 | (-) 991 | -0.020323 | | 1 1 1 1 | 3 1 2 1 | 46 1 | (-) 1036 | 0.014260 | | 1 1 1 1 | 4 1 2 1 | 47 1 | (+) 1082 | 0.009031 | | 1 1 1 1 | 4 1 2 1 | 47 1 | (-) 1082 | 0.008667 | | 1 1 1 1 | 6 1 2 1 | 49 1 | (-) 1177 | -0.010673 | | 1 1 1 1 | 7 1 2 1 | 50 1 | (-) 1226 | 0.004301 | | 1 1 1 1 | 8 1 2 1 | 51 1 | (+) 1276 | 0.006858 | | 1 1 1 1 | 9 1 2 1 | 52 1 | (-) 1327 | -0.005343 | | 1 1 1 1 | 12 1 2 1 | 55 1 | (-) 1486 | 0.005344 | | 1 1 1 1 | 2 2 2 1 | 45 2 | (-) 992 | 0.008696 | | 1 1 1 1 | 3 2 2 1 | 46 2 | (-) 1037 | -0.006041 | | 1 1 1 1 | 4 2 2 1 | 47 2 | (-) 1083 | -0.004459 | | 1 1 1 1 | 1 3 2 1 | 44 3 | (-) 949 | -0.004564 | | 1 1 1 1 | 3 3 2 1 | 46 3 | (-) 1038 | 0.004411 | | 1 1 1 1 | 6 3 2 1 | 49 3 | (-) 1179 | -0.004354 | | 1 1 1 1 | 1 4 2 1 | 44 4 | (-) 950 | 0.005879 | | 1 1 1 1 | 2 4 2 1 | 45 4 | (-) 994 | -0.007964 | | 1 1 1 1 | 3 4 2 1 | 46 4 | (-) 1039 | 0.006272 | | 1 1 1 1 | 1 6 2 1 | 44 6 | (-) 952 | 0.005599 | | 1 1 1 1 | 1 7 2 1 | 44 7 | (-) 953 | -0.004681 | | 1 1 1 1 | 2 1 2 2 | 45 44 | (-) 1034 | -0.004682 | | 1 1 1 1 | 3 1 2 2 | 46 44 | (-) 1079 | -0.008451 | | 1 1 1 1 | 4 1 2 2 | 47 44 | (-) 1125 | -0.006422 | | 1 1 1 1 | 6 1 2 2 | 49 44 | (-) 1220 | 0.008198 | | 1 1 1 1 | 9 1 2 2 | 52 44 | (-) 1370 | -0.010875 | | 1 1 1 1 | 12 1 2 2 | 55 44 | (-) 1529 | -0.005930 | | 1 1 1 1 | 6 2 2 2 | 49 45 | (-) 1221 | -0.007737 | | 1 1 1 1 | 8 2 2 2 | 51 45 | (-) 1320 | -0.004123 | | 1 1 1 1 | 9 2 2 2 | 52 45 | (-) 1371 | 0.004672 | | 1 1 1 1 | 6 3 2 2 | 49 46 | (-) 1222 | 0.005678 | | 1 1 1 1 | 6 4 2 2 | 49 47 | (-) 1223 | 0.010146 | | 1 1 1 1 | 12 4 2 2 | 55 47 | (-) 1532 | -0.004338 | | 1 1 1 1 | 8 6 2 2 | 51 49 | (-) 1324 | -0.006543 | | 2 1 2 1 | 2 1 1 1 | 88 1 | (+) 3829 | 0.009351 | | 2 1 2 1 | 2 1 1 1 | 88 1 | (-) 3829 | 0.018790 | | 2 1 2 1 | 3 1 1 1 | 89 1 | (-) 3917 | -0.007751 | | 2 1 2 1 | 5 1 1 1 | 91 1 | (+) 4096 | 0.004359 | | 2 1 2 1 | 5 1 1 1 | 91 1 | (-) 4096 | 0.008964 | | 2 1 2 1 | 2 2 1 1 | 88 2 | (-) 3830 | -0.008239 | | 2 1 2 1 | 2 3 1 1 | 88 3 | (-) 3831 | 0.004357 | | 2 1 2 1 | 2 4 1 1 | 88 4 | (-) 3832 | 0.006600 | | 2 1 2 1 | 1 1 1 2 | 87 44 | (+) 3785 | 0.015054 | | 2 1 2 1 | 1 1 1 2 | 87 44 | (-) 3785 | 0.016168 | | 2 1 2 1 | 2 1 1 2 | 88 44 | (-) 3872 | -0.008239 | | 2 1 2 1 | 3 1 1 2 | 89 44 | (+) 3960 | -0.004321 | | 2 1 2 1 | 4 1 1 2 | 90 44 | (+) 4049 | 0.006213 | | 2 1 2 1 | 4 1 1 2 | 90 44 | (-) 4049 | 0.006790 | | 2 1 2 1 | 7 1 1 2 | 93 44 | (-) 4322 | -0.004250 | | 2 1 2 1 | 3 2 1 2 | 89 45 | (+) 3961 | 0.005466 | | 2 1 2 1 | 2 4 1 2 | 88 47 | (+) 3875 | -0.004269 | | 2 1 2 1 | 2 4 1 2 | 88 47 | (-) 3875 | -0.005974 | | 2 1 2 1 | 3 5 1 2 | 89 48 | (+) 3964 | -0.006131 | | 2 1 2 1 | 2 6 1 2 | 88 49 | (+) 3877 | -0.009189 | | 2 1 2 1 | 2 6 1 2 | 88 49 | (-) 3877 | -0.007603 | | 2 1 2 1 | 2 12 1 2 | 88 55 | (+) 3883 | 0.004163 | | 3 1 3 1 | 2 1 1 1 | 111 1 | (+) 6106 | 0.009351 | | 3 1 3 1 | 2 1 1 1 | 111 1 | (-) 6106 | 0.018790 | | 3 1 3 1 | 3 1 1 1 | 112 1 | (-) 6217 | -0.007751 | | 3 1 3 1 | 5 1 1 1 | 114 1 | (+) 6442 | 0.004359 | | 3 1 3 1 | 5 1 1 1 | 114 1 | (-) 6442 | 0.008964 | | 3 1 3 1 | 2 2 1 1 | 111 2 | (-) 6107 | -0.008239 | | 3 1 3 1 | 2 3 1 1 | 111 3 | (-) 6108 | 0.004357 | | 3 1 3 1 | 2 4 1 1 | 111 4 | (-) 6109 | 0.006600 | | 3 1 3 1 | 1 1 1 2 | 110 44 | (+) 6039 | 0.015054 | | 3 1 3 1 | 1 1 1 2 | 110 44 | (-) 6039 | 0.016168 | | 3 1 3 1 | 2 1 1 2 | 111 44 | (-) 6149 | -0.008239 | | 3 1 3 1 | 3 1 1 2 | 112 44 | (+) 6260 | -0.004321 | | 3 1 3 1 | 4 1 1 2 | 113 44 | (+) 6372 | 0.006213 | | 3 1 3 1 | 4 1 1 2 | 113 44 | (-) 6372 | 0.006790 | | 3 1 3 1 | 7 1 1 2 | 116 44 | (-) 6714 | -0.004250 | | 3 1 3 1 | 3 2 1 2 | 112 45 | (+) 6261 | 0.005466 | | 3 1 3 1 | 2 4 1 2 | 111 47 | (+) 6152 | -0.004269 | | 3 1 3 1 | 2 4 1 2 | 111 47 | (-) 6152 | -0.005974 | | 3 1 3 1 | 3 5 1 2 | 112 48 | (+) 6264 | 0.006131 | | 3 1 3 1 | 2 6 1 2 | 111 49 | (+) 6154 | -0.009189 | | 3 1 3 1 | 2 6 1 2 | 111 49 | (-) 6154 | -0.007603 | | 3 1 3 1 | 2 12 1 2 | 111 55 | (+) 6160 | 0.004163 | | 2 2 1 1 | 3 2 2 2 | 26 25 | (-) 9128 | 0.004908 | | 1 2 2 1 | 1 2 1 1 | 47 2 | (-) 9861 | -0.009089 | | 1 2 2 1 | 1 5 1 1 | 47 5 | (-) 9864 | -0.005649 | | 1 2 2 1 | 1 1 1 2 | 47 24 | (-) 9883 | -0.006366 | | 1 2 2 1 | 2 1 1 2 | 48 24 | (-) 9930 | 0.005135 | | 1 2 2 1 | 5 1 1 2 | 51 24 | (-) 10077 | -0.004802 | | 1 2 2 1 | 1 3 1 2 | 47 26 | (-) 9885 | -0.006165 | | 1 2 2 1 | 5 3 1 2 | 51 26 | (-) 10079 | 0.007480 | | 1 2 2 1 | 1 7 1 2 | 47 30 | (-) 9889 | 0.004737 | | 4 2 3 1 | 1 1 1 2 | 90 24 | (-) 12807 | 0.004802 | | 4 2 3 1 | 1 3 1 2 | 90 26 | (+) 12809 | -0.006131 | | 4 2 3 1 | 1 3 1 2 | 90 26 | (-) 12809 | -0.007480 | | 1 1 2 2 | 5 1 1 1 | 51 47 | (-) 10100 | 0.009069 | | 1 1 2 2 | 6 1 1 1 | 52 47 | (-) 10151 | -0.005071 | | 1 1 2 2 | 11 1 1 1 | 57 47 | (-) 10421 | 0.005074 | | 4 1 3 2 | 1 1 1 1 | 90 47 | (-) 12830 | -0.009069 | | 4 1 3 2 | 3 1 1 1 | 92 47 | (-) 13011 | -0.005074 | | 3 3 1 1 | 3 2 2 2 | 26 25 | (-) 14178 | 0.004908 | | 4 3 2 1 | 1 1 1 2 | 47 24 | (-) 14933 | 0.004802 | | 4 3 2 1 | 1 3 1 2 | 47 26 | (+) 14935 | -0.006131 | | 4 3 2 1 | 1 3 1 2 | 47 26 | (-) 14935 | -0.007480 | | 1 3 3 1 | 1 2 1 1 | 58 2 | (-) 15483 | -0.009089 | | 1 3 3 1 | 1 5 1 1 | 58 5 | (-) 15486 | -0.005649 | | 1 3 3 1 | 1 1 1 2 | 58 24 | (-) 15505 | -0.006366 | | 1 3 3 1 | 2 1 1 2 | 59 24 | (-) 15563 | 0.005135 | | 1 3 3 1 | 5 1 1 2 | 62 24 | (-) 15743 | 0.004802 | | 1 3 3 1 | 1 3 1 2 | 58 26 | (-) 15507 | -0.006165 | | 1 3 3 1 | 5 3 1 2 | 62 26 | (-) 15745 | -0.007480 | | 1 3 3 1 | 1 7 1 2 | 58 30 | (-) 15511 | 0.004737 | | 1 4 3 2 | 1 1 1 1 | 58 47 | (-) 15528 | 0.009069 | | 1 4 3 2 | 1 3 1 1 | 58 49 | (-) 15530 | 0.005074 | | 1 1 3 3 | 5 1 1 1 | 62 58 | (-) 15777 | -0.009069 | | 1 1 3 3 | 6 1 1 1 | 63 58 | (-) 15839 | -0.005071 | | 1 1 3 3 | 11 1 1 1 | 68 58 | (-) 16164 | -0.005074 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9892 Printed all single excitations greater than 0.198937 Printed all double excitations greater than 0.004119 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.9166 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9603 % Double Excitation Contribution (+/-): 0.3722 % / 0.6675 % ||T1||/||T2|| : 9.7562 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 87 | | 0.658024 | | 2 2 | 2 1 | 88 | | -0.205814 | | 3 3 | 1 1 | 110 | | 0.658024 | | 3 3 | 2 1 | 111 | | -0.205814 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 110 87 | (+) 6082 | 0.035564 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9757 Printed all single excitations greater than 0.198958 Printed all double excitations greater than 0.020393 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.4372 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7144 % Double Excitation Contribution (+/-): 0.2535 % / 1.0321 % ||T1||/||T2|| : 8.7627 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 87 | | -0.674820 | | 3 3 | 1 1 | 110 | | 0.674820 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 110 87 | (-) 6082 | -0.044340 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9554 Printed all single excitations greater than 0.198710 Printed all double excitations greater than 0.022677 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= 0.493808 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.355562 9.675324 2 0.474674 12.916536 3 0.493807 13.437183 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 -459.869108880781710 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.6753 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9395 % Double Excitation Contribution (+/-): 0.2286 % / 0.8319 % ||T1||/||T2|| : 9.6591 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 44 | | 0.843858 | | 1 1 | 2 2 | 45 | | -0.352437 | | 1 1 | 3 2 | 46 | | 0.211438 | | 1 1 | 4 2 | 47 | | 0.300615 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.004368 | | 1 1 1 1 | 1 1 2 1 | 44 1 | (-) 947 | 0.015944 | | 1 1 1 1 | 2 1 2 1 | 45 1 | (+) 991 | -0.006501 | | 1 1 1 1 | 2 1 2 1 | 45 1 | (-) 991 | -0.020323 | | 1 1 1 1 | 3 1 2 1 | 46 1 | (-) 1036 | 0.014260 | | 1 1 1 1 | 4 1 2 1 | 47 1 | (+) 1082 | 0.009031 | | 1 1 1 1 | 4 1 2 1 | 47 1 | (-) 1082 | 0.008667 | | 1 1 1 1 | 6 1 2 1 | 49 1 | (-) 1177 | -0.010673 | | 1 1 1 1 | 7 1 2 1 | 50 1 | (-) 1226 | 0.004301 | | 1 1 1 1 | 8 1 2 1 | 51 1 | (+) 1276 | 0.006858 | | 1 1 1 1 | 9 1 2 1 | 52 1 | (-) 1327 | -0.005343 | | 1 1 1 1 | 12 1 2 1 | 55 1 | (-) 1486 | 0.005344 | | 1 1 1 1 | 2 2 2 1 | 45 2 | (-) 992 | 0.008696 | | 1 1 1 1 | 3 2 2 1 | 46 2 | (-) 1037 | -0.006041 | | 1 1 1 1 | 4 2 2 1 | 47 2 | (-) 1083 | -0.004459 | | 1 1 1 1 | 1 3 2 1 | 44 3 | (-) 949 | -0.004564 | | 1 1 1 1 | 3 3 2 1 | 46 3 | (-) 1038 | 0.004411 | | 1 1 1 1 | 6 3 2 1 | 49 3 | (-) 1179 | -0.004354 | | 1 1 1 1 | 1 4 2 1 | 44 4 | (-) 950 | 0.005879 | | 1 1 1 1 | 2 4 2 1 | 45 4 | (-) 994 | -0.007964 | | 1 1 1 1 | 3 4 2 1 | 46 4 | (-) 1039 | 0.006272 | | 1 1 1 1 | 1 6 2 1 | 44 6 | (-) 952 | 0.005599 | | 1 1 1 1 | 1 7 2 1 | 44 7 | (-) 953 | -0.004681 | | 1 1 1 1 | 2 1 2 2 | 45 44 | (-) 1034 | -0.004682 | | 1 1 1 1 | 3 1 2 2 | 46 44 | (-) 1079 | -0.008451 | | 1 1 1 1 | 4 1 2 2 | 47 44 | (-) 1125 | -0.006422 | | 1 1 1 1 | 6 1 2 2 | 49 44 | (-) 1220 | 0.008198 | | 1 1 1 1 | 9 1 2 2 | 52 44 | (-) 1370 | -0.010875 | | 1 1 1 1 | 12 1 2 2 | 55 44 | (-) 1529 | -0.005930 | | 1 1 1 1 | 6 2 2 2 | 49 45 | (-) 1221 | -0.007737 | | 1 1 1 1 | 8 2 2 2 | 51 45 | (-) 1320 | -0.004123 | | 1 1 1 1 | 9 2 2 2 | 52 45 | (-) 1371 | 0.004672 | | 1 1 1 1 | 6 3 2 2 | 49 46 | (-) 1222 | 0.005678 | | 1 1 1 1 | 6 4 2 2 | 49 47 | (-) 1223 | 0.010146 | | 1 1 1 1 | 12 4 2 2 | 55 47 | (-) 1532 | -0.004338 | | 1 1 1 1 | 8 6 2 2 | 51 49 | (-) 1324 | -0.006543 | | 2 1 2 1 | 2 1 1 1 | 88 1 | (+) 3829 | 0.009351 | | 2 1 2 1 | 2 1 1 1 | 88 1 | (-) 3829 | 0.018790 | | 2 1 2 1 | 3 1 1 1 | 89 1 | (-) 3917 | -0.007751 | | 2 1 2 1 | 5 1 1 1 | 91 1 | (+) 4096 | 0.004359 | | 2 1 2 1 | 5 1 1 1 | 91 1 | (-) 4096 | 0.008964 | | 2 1 2 1 | 2 2 1 1 | 88 2 | (-) 3830 | -0.008239 | | 2 1 2 1 | 2 3 1 1 | 88 3 | (-) 3831 | 0.004357 | | 2 1 2 1 | 2 4 1 1 | 88 4 | (-) 3832 | 0.006600 | | 2 1 2 1 | 1 1 1 2 | 87 44 | (+) 3785 | 0.015054 | | 2 1 2 1 | 1 1 1 2 | 87 44 | (-) 3785 | 0.016168 | | 2 1 2 1 | 2 1 1 2 | 88 44 | (-) 3872 | -0.008239 | | 2 1 2 1 | 3 1 1 2 | 89 44 | (+) 3960 | -0.004321 | | 2 1 2 1 | 4 1 1 2 | 90 44 | (+) 4049 | 0.006213 | | 2 1 2 1 | 4 1 1 2 | 90 44 | (-) 4049 | 0.006790 | | 2 1 2 1 | 7 1 1 2 | 93 44 | (-) 4322 | -0.004250 | | 2 1 2 1 | 3 2 1 2 | 89 45 | (+) 3961 | 0.005466 | | 2 1 2 1 | 2 4 1 2 | 88 47 | (+) 3875 | -0.004269 | | 2 1 2 1 | 2 4 1 2 | 88 47 | (-) 3875 | -0.005974 | | 2 1 2 1 | 3 5 1 2 | 89 48 | (+) 3964 | -0.006131 | | 2 1 2 1 | 2 6 1 2 | 88 49 | (+) 3877 | -0.009189 | | 2 1 2 1 | 2 6 1 2 | 88 49 | (-) 3877 | -0.007603 | | 2 1 2 1 | 2 12 1 2 | 88 55 | (+) 3883 | 0.004163 | | 3 1 3 1 | 2 1 1 1 | 111 1 | (+) 6106 | 0.009351 | | 3 1 3 1 | 2 1 1 1 | 111 1 | (-) 6106 | 0.018790 | | 3 1 3 1 | 3 1 1 1 | 112 1 | (-) 6217 | -0.007751 | | 3 1 3 1 | 5 1 1 1 | 114 1 | (+) 6442 | 0.004359 | | 3 1 3 1 | 5 1 1 1 | 114 1 | (-) 6442 | 0.008964 | | 3 1 3 1 | 2 2 1 1 | 111 2 | (-) 6107 | -0.008239 | | 3 1 3 1 | 2 3 1 1 | 111 3 | (-) 6108 | 0.004357 | | 3 1 3 1 | 2 4 1 1 | 111 4 | (-) 6109 | 0.006600 | | 3 1 3 1 | 1 1 1 2 | 110 44 | (+) 6039 | 0.015054 | | 3 1 3 1 | 1 1 1 2 | 110 44 | (-) 6039 | 0.016168 | | 3 1 3 1 | 2 1 1 2 | 111 44 | (-) 6149 | -0.008239 | | 3 1 3 1 | 3 1 1 2 | 112 44 | (+) 6260 | -0.004321 | | 3 1 3 1 | 4 1 1 2 | 113 44 | (+) 6372 | 0.006213 | | 3 1 3 1 | 4 1 1 2 | 113 44 | (-) 6372 | 0.006790 | | 3 1 3 1 | 7 1 1 2 | 116 44 | (-) 6714 | -0.004250 | | 3 1 3 1 | 3 2 1 2 | 112 45 | (+) 6261 | 0.005466 | | 3 1 3 1 | 2 4 1 2 | 111 47 | (+) 6152 | -0.004269 | | 3 1 3 1 | 2 4 1 2 | 111 47 | (-) 6152 | -0.005974 | | 3 1 3 1 | 3 5 1 2 | 112 48 | (+) 6264 | 0.006131 | | 3 1 3 1 | 2 6 1 2 | 111 49 | (+) 6154 | -0.009189 | | 3 1 3 1 | 2 6 1 2 | 111 49 | (-) 6154 | -0.007603 | | 3 1 3 1 | 2 12 1 2 | 111 55 | (+) 6160 | 0.004163 | | 2 2 1 1 | 3 2 2 2 | 26 25 | (-) 9128 | 0.004908 | | 1 2 2 1 | 1 2 1 1 | 47 2 | (-) 9861 | -0.009089 | | 1 2 2 1 | 1 5 1 1 | 47 5 | (-) 9864 | -0.005649 | | 1 2 2 1 | 1 1 1 2 | 47 24 | (-) 9883 | -0.006366 | | 1 2 2 1 | 2 1 1 2 | 48 24 | (-) 9930 | 0.005135 | | 1 2 2 1 | 5 1 1 2 | 51 24 | (-) 10077 | -0.004802 | | 1 2 2 1 | 1 3 1 2 | 47 26 | (-) 9885 | -0.006165 | | 1 2 2 1 | 5 3 1 2 | 51 26 | (-) 10079 | 0.007480 | | 1 2 2 1 | 1 7 1 2 | 47 30 | (-) 9889 | 0.004737 | | 4 2 3 1 | 1 1 1 2 | 90 24 | (-) 12807 | 0.004802 | | 4 2 3 1 | 1 3 1 2 | 90 26 | (+) 12809 | -0.006131 | | 4 2 3 1 | 1 3 1 2 | 90 26 | (-) 12809 | -0.007480 | | 1 1 2 2 | 5 1 1 1 | 51 47 | (-) 10100 | 0.009069 | | 1 1 2 2 | 6 1 1 1 | 52 47 | (-) 10151 | -0.005071 | | 1 1 2 2 | 11 1 1 1 | 57 47 | (-) 10421 | 0.005074 | | 4 1 3 2 | 1 1 1 1 | 90 47 | (-) 12830 | -0.009069 | | 4 1 3 2 | 3 1 1 1 | 92 47 | (-) 13011 | -0.005074 | | 3 3 1 1 | 3 2 2 2 | 26 25 | (-) 14178 | 0.004908 | | 4 3 2 1 | 1 1 1 2 | 47 24 | (-) 14933 | 0.004802 | | 4 3 2 1 | 1 3 1 2 | 47 26 | (+) 14935 | -0.006131 | | 4 3 2 1 | 1 3 1 2 | 47 26 | (-) 14935 | -0.007480 | | 1 3 3 1 | 1 2 1 1 | 58 2 | (-) 15483 | -0.009089 | | 1 3 3 1 | 1 5 1 1 | 58 5 | (-) 15486 | -0.005649 | | 1 3 3 1 | 1 1 1 2 | 58 24 | (-) 15505 | -0.006366 | | 1 3 3 1 | 2 1 1 2 | 59 24 | (-) 15563 | 0.005135 | | 1 3 3 1 | 5 1 1 2 | 62 24 | (-) 15743 | 0.004802 | | 1 3 3 1 | 1 3 1 2 | 58 26 | (-) 15507 | -0.006165 | | 1 3 3 1 | 5 3 1 2 | 62 26 | (-) 15745 | -0.007480 | | 1 3 3 1 | 1 7 1 2 | 58 30 | (-) 15511 | 0.004737 | | 1 4 3 2 | 1 1 1 1 | 58 47 | (-) 15528 | 0.009069 | | 1 4 3 2 | 1 3 1 1 | 58 49 | (-) 15530 | 0.005074 | | 1 1 3 3 | 5 1 1 1 | 62 58 | (-) 15777 | -0.009069 | | 1 1 3 3 | 6 1 1 1 | 63 58 | (-) 15839 | -0.005071 | | 1 1 3 3 | 11 1 1 1 | 68 58 | (-) 16164 | -0.005074 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9892 Printed all single excitations greater than 0.198937 Printed all double excitations greater than 0.004119 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.9165 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9603 % Double Excitation Contribution (+/-): 0.3722 % / 0.6675 % ||T1||/||T2|| : 9.7562 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 87 | | 0.658024 | | 2 2 | 2 1 | 88 | | -0.205814 | | 3 3 | 1 1 | 110 | | 0.658024 | | 3 3 | 2 1 | 111 | | -0.205814 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 110 87 | (+) 6082 | 0.035564 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9757 Printed all single excitations greater than 0.198958 Printed all double excitations greater than 0.020393 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.4372 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7144 % Double Excitation Contribution (+/-): 0.2535 % / 1.0321 % ||T1||/||T2|| : 8.7627 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 87 | | -0.674820 | | 3 3 | 1 1 | 110 | | 0.674820 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 110 87 | (-) 6082 | -0.044340 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9554 Printed all single excitations greater than 0.198710 Printed all double excitations greater than 0.022677 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= 0.474674 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.355555 9.675151 2 0.474687 12.916890 Converged root to diff. -0.000013 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -459.888229297464875 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.6752 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9395 % Double Excitation Contribution (+/-): 0.2286 % / 0.8319 % ||T1||/||T2|| : 9.6591 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 44 | | 0.843857 | | 1 1 | 2 2 | 45 | | -0.352437 | | 1 1 | 3 2 | 46 | | 0.211440 | | 1 1 | 4 2 | 47 | | 0.300615 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.004368 | | 1 1 1 1 | 1 1 2 1 | 44 1 | (-) 947 | 0.015944 | | 1 1 1 1 | 2 1 2 1 | 45 1 | (+) 991 | -0.006501 | | 1 1 1 1 | 2 1 2 1 | 45 1 | (-) 991 | -0.020323 | | 1 1 1 1 | 3 1 2 1 | 46 1 | (-) 1036 | 0.014259 | | 1 1 1 1 | 4 1 2 1 | 47 1 | (+) 1082 | 0.009031 | | 1 1 1 1 | 4 1 2 1 | 47 1 | (-) 1082 | 0.008667 | | 1 1 1 1 | 6 1 2 1 | 49 1 | (-) 1177 | -0.010673 | | 1 1 1 1 | 7 1 2 1 | 50 1 | (-) 1226 | 0.004301 | | 1 1 1 1 | 8 1 2 1 | 51 1 | (+) 1276 | 0.006858 | | 1 1 1 1 | 9 1 2 1 | 52 1 | (-) 1327 | -0.005343 | | 1 1 1 1 | 12 1 2 1 | 55 1 | (-) 1486 | 0.005344 | | 1 1 1 1 | 2 2 2 1 | 45 2 | (-) 992 | 0.008696 | | 1 1 1 1 | 3 2 2 1 | 46 2 | (-) 1037 | -0.006041 | | 1 1 1 1 | 4 2 2 1 | 47 2 | (-) 1083 | -0.004459 | | 1 1 1 1 | 1 3 2 1 | 44 3 | (-) 949 | -0.004564 | | 1 1 1 1 | 3 3 2 1 | 46 3 | (-) 1038 | 0.004411 | | 1 1 1 1 | 6 3 2 1 | 49 3 | (-) 1179 | -0.004354 | | 1 1 1 1 | 1 4 2 1 | 44 4 | (-) 950 | 0.005879 | | 1 1 1 1 | 2 4 2 1 | 45 4 | (-) 994 | -0.007964 | | 1 1 1 1 | 3 4 2 1 | 46 4 | (-) 1039 | 0.006272 | | 1 1 1 1 | 1 6 2 1 | 44 6 | (-) 952 | 0.005599 | | 1 1 1 1 | 1 7 2 1 | 44 7 | (-) 953 | -0.004681 | | 1 1 1 1 | 2 1 2 2 | 45 44 | (-) 1034 | -0.004682 | | 1 1 1 1 | 3 1 2 2 | 46 44 | (-) 1079 | -0.008451 | | 1 1 1 1 | 4 1 2 2 | 47 44 | (-) 1125 | -0.006422 | | 1 1 1 1 | 6 1 2 2 | 49 44 | (-) 1220 | 0.008198 | | 1 1 1 1 | 9 1 2 2 | 52 44 | (-) 1370 | -0.010875 | | 1 1 1 1 | 12 1 2 2 | 55 44 | (-) 1529 | -0.005930 | | 1 1 1 1 | 6 2 2 2 | 49 45 | (-) 1221 | -0.007737 | | 1 1 1 1 | 8 2 2 2 | 51 45 | (-) 1320 | -0.004123 | | 1 1 1 1 | 9 2 2 2 | 52 45 | (-) 1371 | 0.004672 | | 1 1 1 1 | 6 3 2 2 | 49 46 | (-) 1222 | 0.005678 | | 1 1 1 1 | 6 4 2 2 | 49 47 | (-) 1223 | 0.010146 | | 1 1 1 1 | 12 4 2 2 | 55 47 | (-) 1532 | -0.004338 | | 1 1 1 1 | 8 6 2 2 | 51 49 | (-) 1324 | -0.006543 | | 2 1 2 1 | 2 1 1 1 | 88 1 | (+) 3829 | 0.009351 | | 2 1 2 1 | 2 1 1 1 | 88 1 | (-) 3829 | 0.018790 | | 2 1 2 1 | 3 1 1 1 | 89 1 | (-) 3917 | -0.007751 | | 2 1 2 1 | 5 1 1 1 | 91 1 | (+) 4096 | 0.004359 | | 2 1 2 1 | 5 1 1 1 | 91 1 | (-) 4096 | 0.008964 | | 2 1 2 1 | 2 2 1 1 | 88 2 | (-) 3830 | -0.008240 | | 2 1 2 1 | 2 3 1 1 | 88 3 | (-) 3831 | 0.004357 | | 2 1 2 1 | 2 4 1 1 | 88 4 | (-) 3832 | 0.006600 | | 2 1 2 1 | 1 1 1 2 | 87 44 | (+) 3785 | 0.015054 | | 2 1 2 1 | 1 1 1 2 | 87 44 | (-) 3785 | 0.016167 | | 2 1 2 1 | 2 1 1 2 | 88 44 | (-) 3872 | -0.008239 | | 2 1 2 1 | 3 1 1 2 | 89 44 | (+) 3960 | -0.004321 | | 2 1 2 1 | 4 1 1 2 | 90 44 | (+) 4049 | 0.006213 | | 2 1 2 1 | 4 1 1 2 | 90 44 | (-) 4049 | 0.006790 | | 2 1 2 1 | 7 1 1 2 | 93 44 | (-) 4322 | -0.004250 | | 2 1 2 1 | 3 2 1 2 | 89 45 | (+) 3961 | 0.005466 | | 2 1 2 1 | 2 4 1 2 | 88 47 | (+) 3875 | -0.004269 | | 2 1 2 1 | 2 4 1 2 | 88 47 | (-) 3875 | -0.005974 | | 2 1 2 1 | 3 5 1 2 | 89 48 | (+) 3964 | -0.006131 | | 2 1 2 1 | 2 6 1 2 | 88 49 | (+) 3877 | -0.009189 | | 2 1 2 1 | 2 6 1 2 | 88 49 | (-) 3877 | -0.007602 | | 2 1 2 1 | 2 12 1 2 | 88 55 | (+) 3883 | 0.004163 | | 3 1 3 1 | 2 1 1 1 | 111 1 | (+) 6106 | 0.009351 | | 3 1 3 1 | 2 1 1 1 | 111 1 | (-) 6106 | 0.018790 | | 3 1 3 1 | 3 1 1 1 | 112 1 | (-) 6217 | -0.007751 | | 3 1 3 1 | 5 1 1 1 | 114 1 | (+) 6442 | 0.004359 | | 3 1 3 1 | 5 1 1 1 | 114 1 | (-) 6442 | 0.008964 | | 3 1 3 1 | 2 2 1 1 | 111 2 | (-) 6107 | -0.008240 | | 3 1 3 1 | 2 3 1 1 | 111 3 | (-) 6108 | 0.004357 | | 3 1 3 1 | 2 4 1 1 | 111 4 | (-) 6109 | 0.006600 | | 3 1 3 1 | 1 1 1 2 | 110 44 | (+) 6039 | 0.015054 | | 3 1 3 1 | 1 1 1 2 | 110 44 | (-) 6039 | 0.016167 | | 3 1 3 1 | 2 1 1 2 | 111 44 | (-) 6149 | -0.008239 | | 3 1 3 1 | 3 1 1 2 | 112 44 | (+) 6260 | -0.004321 | | 3 1 3 1 | 4 1 1 2 | 113 44 | (+) 6372 | 0.006213 | | 3 1 3 1 | 4 1 1 2 | 113 44 | (-) 6372 | 0.006790 | | 3 1 3 1 | 7 1 1 2 | 116 44 | (-) 6714 | -0.004250 | | 3 1 3 1 | 3 2 1 2 | 112 45 | (+) 6261 | 0.005466 | | 3 1 3 1 | 2 4 1 2 | 111 47 | (+) 6152 | -0.004269 | | 3 1 3 1 | 2 4 1 2 | 111 47 | (-) 6152 | -0.005974 | | 3 1 3 1 | 3 5 1 2 | 112 48 | (+) 6264 | 0.006131 | | 3 1 3 1 | 2 6 1 2 | 111 49 | (+) 6154 | -0.009189 | | 3 1 3 1 | 2 6 1 2 | 111 49 | (-) 6154 | -0.007602 | | 3 1 3 1 | 2 12 1 2 | 111 55 | (+) 6160 | 0.004163 | | 2 2 1 1 | 3 2 2 2 | 26 25 | (-) 9128 | 0.004908 | | 1 2 2 1 | 1 2 1 1 | 47 2 | (-) 9861 | -0.009089 | | 1 2 2 1 | 1 5 1 1 | 47 5 | (-) 9864 | -0.005649 | | 1 2 2 1 | 1 1 1 2 | 47 24 | (-) 9883 | -0.006366 | | 1 2 2 1 | 2 1 1 2 | 48 24 | (-) 9930 | 0.005135 | | 1 2 2 1 | 5 1 1 2 | 51 24 | (-) 10077 | -0.004802 | | 1 2 2 1 | 1 3 1 2 | 47 26 | (-) 9885 | -0.006165 | | 1 2 2 1 | 5 3 1 2 | 51 26 | (-) 10079 | 0.007480 | | 1 2 2 1 | 1 7 1 2 | 47 30 | (-) 9889 | 0.004737 | | 4 2 3 1 | 1 1 1 2 | 90 24 | (-) 12807 | 0.004802 | | 4 2 3 1 | 1 3 1 2 | 90 26 | (+) 12809 | -0.006131 | | 4 2 3 1 | 1 3 1 2 | 90 26 | (-) 12809 | -0.007480 | | 1 1 2 2 | 5 1 1 1 | 51 47 | (-) 10100 | 0.009070 | | 1 1 2 2 | 6 1 1 1 | 52 47 | (-) 10151 | -0.005071 | | 1 1 2 2 | 11 1 1 1 | 57 47 | (-) 10421 | 0.005074 | | 4 1 3 2 | 1 1 1 1 | 90 47 | (-) 12830 | -0.009070 | | 4 1 3 2 | 3 1 1 1 | 92 47 | (-) 13011 | -0.005074 | | 3 3 1 1 | 3 2 2 2 | 26 25 | (-) 14178 | 0.004908 | | 4 3 2 1 | 1 1 1 2 | 47 24 | (-) 14933 | 0.004802 | | 4 3 2 1 | 1 3 1 2 | 47 26 | (+) 14935 | -0.006131 | | 4 3 2 1 | 1 3 1 2 | 47 26 | (-) 14935 | -0.007480 | | 1 3 3 1 | 1 2 1 1 | 58 2 | (-) 15483 | -0.009089 | | 1 3 3 1 | 1 5 1 1 | 58 5 | (-) 15486 | -0.005649 | | 1 3 3 1 | 1 1 1 2 | 58 24 | (-) 15505 | -0.006366 | | 1 3 3 1 | 2 1 1 2 | 59 24 | (-) 15563 | 0.005135 | | 1 3 3 1 | 5 1 1 2 | 62 24 | (-) 15743 | 0.004802 | | 1 3 3 1 | 1 3 1 2 | 58 26 | (-) 15507 | -0.006165 | | 1 3 3 1 | 5 3 1 2 | 62 26 | (-) 15745 | -0.007480 | | 1 3 3 1 | 1 7 1 2 | 58 30 | (-) 15511 | 0.004737 | | 1 4 3 2 | 1 1 1 1 | 58 47 | (-) 15528 | 0.009070 | | 1 4 3 2 | 1 3 1 1 | 58 49 | (-) 15530 | 0.005074 | | 1 1 3 3 | 5 1 1 1 | 62 58 | (-) 15777 | -0.009070 | | 1 1 3 3 | 6 1 1 1 | 63 58 | (-) 15839 | -0.005071 | | 1 1 3 3 | 11 1 1 1 | 68 58 | (-) 16164 | -0.005074 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9892 Printed all single excitations greater than 0.198937 Printed all double excitations greater than 0.004119 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.9169 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9617 % Double Excitation Contribution (+/-): 0.3716 % / 0.6667 % ||T1||/||T2|| : 9.7626 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 87 | | 0.658034 | | 2 2 | 2 1 | 88 | | -0.205813 | | 3 3 | 1 1 | 110 | | 0.658034 | | 3 3 | 2 1 | 111 | | -0.205813 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 110 87 | (+) 6082 | 0.035521 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9757 Printed all single excitations greater than 0.198959 Printed all double excitations greater than 0.020380 Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.355555 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.355668 9.678231 Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.355668 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.355668 9.678232 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 -460.007247808739066 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.6782 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9483 % Double Excitation Contribution (+/-): 0.2264 % / 0.8252 % ||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 2 | 44 | | 0.843914 | | 1 1 | 2 2 | 45 | | -0.352417 | | 1 1 | 3 2 | 46 | | 0.211427 | | 1 1 | 4 2 | 47 | | 0.300625 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.004365 | | 1 1 1 1 | 1 1 2 1 | 44 1 | (-) 947 | 0.015844 | | 1 1 1 1 | 2 1 2 1 | 45 1 | (+) 991 | -0.006471 | | 1 1 1 1 | 2 1 2 1 | 45 1 | (-) 991 | -0.020230 | | 1 1 1 1 | 3 1 2 1 | 46 1 | (-) 1036 | 0.014193 | | 1 1 1 1 | 4 1 2 1 | 47 1 | (+) 1082 | 0.008997 | | 1 1 1 1 | 4 1 2 1 | 47 1 | (-) 1082 | 0.008625 | | 1 1 1 1 | 6 1 2 1 | 49 1 | (-) 1177 | -0.010654 | | 1 1 1 1 | 7 1 2 1 | 50 1 | (-) 1226 | 0.004292 | | 1 1 1 1 | 8 1 2 1 | 51 1 | (+) 1276 | 0.006846 | | 1 1 1 1 | 9 1 2 1 | 52 1 | (-) 1327 | -0.005334 | | 1 1 1 1 | 12 1 2 1 | 55 1 | (-) 1486 | 0.005344 | | 1 1 1 1 | 2 2 2 1 | 45 2 | (-) 992 | 0.008663 | | 1 1 1 1 | 3 2 2 1 | 46 2 | (-) 1037 | -0.006021 | | 1 1 1 1 | 4 2 2 1 | 47 2 | (-) 1083 | -0.004446 | | 1 1 1 1 | 1 3 2 1 | 44 3 | (-) 949 | -0.004549 | | 1 1 1 1 | 3 3 2 1 | 46 3 | (-) 1038 | 0.004396 | | 1 1 1 1 | 6 3 2 1 | 49 3 | (-) 1179 | -0.004346 | | 1 1 1 1 | 1 4 2 1 | 44 4 | (-) 950 | 0.005866 | | 1 1 1 1 | 2 4 2 1 | 45 4 | (-) 994 | -0.007938 | | 1 1 1 1 | 3 4 2 1 | 46 4 | (-) 1039 | 0.006253 | | 1 1 1 1 | 1 6 2 1 | 44 6 | (-) 952 | 0.005577 | | 1 1 1 1 | 1 7 2 1 | 44 7 | (-) 953 | -0.004679 | | 1 1 1 1 | 2 1 2 2 | 45 44 | (-) 1034 | -0.004664 | | 1 1 1 1 | 3 1 2 2 | 46 44 | (-) 1079 | -0.008404 | | 1 1 1 1 | 4 1 2 2 | 47 44 | (-) 1125 | -0.006393 | | 1 1 1 1 | 6 1 2 2 | 49 44 | (-) 1220 | 0.008165 | | 1 1 1 1 | 9 1 2 2 | 52 44 | (-) 1370 | -0.010859 | | 1 1 1 1 | 12 1 2 2 | 55 44 | (-) 1529 | -0.005920 | | 1 1 1 1 | 6 2 2 2 | 49 45 | (-) 1221 | -0.007714 | | 1 1 1 1 | 8 2 2 2 | 51 45 | (-) 1320 | -0.004115 | | 1 1 1 1 | 9 2 2 2 | 52 45 | (-) 1371 | 0.004666 | | 1 1 1 1 | 6 3 2 2 | 49 46 | (-) 1222 | 0.005659 | | 1 1 1 1 | 6 4 2 2 | 49 47 | (-) 1223 | 0.010122 | | 1 1 1 1 | 12 4 2 2 | 55 47 | (-) 1532 | -0.004333 | | 1 1 1 1 | 8 6 2 2 | 51 49 | (-) 1324 | -0.006533 | | 2 1 2 1 | 2 1 1 1 | 88 1 | (+) 3829 | 0.009306 | | 2 1 2 1 | 2 1 1 1 | 88 1 | (-) 3829 | 0.018704 | | 2 1 2 1 | 3 1 1 1 | 89 1 | (-) 3917 | -0.007743 | | 2 1 2 1 | 5 1 1 1 | 91 1 | (+) 4096 | 0.004360 | | 2 1 2 1 | 5 1 1 1 | 91 1 | (-) 4096 | 0.008953 | | 2 1 2 1 | 2 2 1 1 | 88 2 | (-) 3830 | -0.008213 | | 2 1 2 1 | 2 3 1 1 | 88 3 | (-) 3831 | 0.004341 | | 2 1 2 1 | 2 4 1 1 | 88 4 | (-) 3832 | 0.006575 | | 2 1 2 1 | 1 1 1 2 | 87 44 | (+) 3785 | 0.014886 | | 2 1 2 1 | 1 1 1 2 | 87 44 | (-) 3785 | 0.016004 | | 2 1 2 1 | 2 1 1 2 | 88 44 | (-) 3872 | -0.008165 | | 2 1 2 1 | 3 1 1 2 | 89 44 | (+) 3960 | -0.004304 | | 2 1 2 1 | 4 1 1 2 | 90 44 | (+) 4049 | 0.006194 | | 2 1 2 1 | 4 1 1 2 | 90 44 | (-) 4049 | 0.006770 | | 2 1 2 1 | 7 1 1 2 | 93 44 | (-) 4322 | -0.004247 | | 2 1 2 1 | 3 2 1 2 | 89 45 | (+) 3961 | 0.005445 | | 2 1 2 1 | 2 4 1 2 | 88 47 | (+) 3875 | -0.004241 | | 2 1 2 1 | 2 4 1 2 | 88 47 | (-) 3875 | -0.005938 | | 2 1 2 1 | 3 5 1 2 | 89 48 | (+) 3964 | -0.006112 | | 2 1 2 1 | 2 6 1 2 | 88 49 | (+) 3877 | -0.009154 | | 2 1 2 1 | 2 6 1 2 | 88 49 | (-) 3877 | -0.007568 | | 2 1 2 1 | 2 12 1 2 | 88 55 | (+) 3883 | 0.004156 | | 3 1 3 1 | 2 1 1 1 | 111 1 | (+) 6106 | 0.009306 | | 3 1 3 1 | 2 1 1 1 | 111 1 | (-) 6106 | 0.018704 | | 3 1 3 1 | 3 1 1 1 | 112 1 | (-) 6217 | -0.007743 | | 3 1 3 1 | 5 1 1 1 | 114 1 | (+) 6442 | 0.004360 | | 3 1 3 1 | 5 1 1 1 | 114 1 | (-) 6442 | 0.008953 | | 3 1 3 1 | 2 2 1 1 | 111 2 | (-) 6107 | -0.008213 | | 3 1 3 1 | 2 3 1 1 | 111 3 | (-) 6108 | 0.004341 | | 3 1 3 1 | 2 4 1 1 | 111 4 | (-) 6109 | 0.006575 | | 3 1 3 1 | 1 1 1 2 | 110 44 | (+) 6039 | 0.014886 | | 3 1 3 1 | 1 1 1 2 | 110 44 | (-) 6039 | 0.016004 | | 3 1 3 1 | 2 1 1 2 | 111 44 | (-) 6149 | -0.008165 | | 3 1 3 1 | 3 1 1 2 | 112 44 | (+) 6260 | -0.004304 | | 3 1 3 1 | 4 1 1 2 | 113 44 | (+) 6372 | 0.006194 | | 3 1 3 1 | 4 1 1 2 | 113 44 | (-) 6372 | 0.006770 | | 3 1 3 1 | 7 1 1 2 | 116 44 | (-) 6714 | -0.004247 | | 3 1 3 1 | 3 2 1 2 | 112 45 | (+) 6261 | 0.005445 | | 3 1 3 1 | 2 4 1 2 | 111 47 | (+) 6152 | -0.004241 | | 3 1 3 1 | 2 4 1 2 | 111 47 | (-) 6152 | -0.005938 | | 3 1 3 1 | 3 5 1 2 | 112 48 | (+) 6264 | 0.006112 | | 3 1 3 1 | 2 6 1 2 | 111 49 | (+) 6154 | -0.009154 | | 3 1 3 1 | 2 6 1 2 | 111 49 | (-) 6154 | -0.007568 | | 3 1 3 1 | 2 12 1 2 | 111 55 | (+) 6160 | 0.004156 | | 2 2 1 1 | 3 2 2 2 | 26 25 | (-) 9128 | 0.004898 | | 1 2 2 1 | 1 2 1 1 | 47 2 | (-) 9861 | -0.009054 | | 1 2 2 1 | 1 5 1 1 | 47 5 | (-) 9864 | -0.005640 | | 1 2 2 1 | 1 1 1 2 | 47 24 | (-) 9883 | -0.006309 | | 1 2 2 1 | 2 1 1 2 | 48 24 | (-) 9930 | 0.005096 | | 1 2 2 1 | 5 1 1 2 | 51 24 | (-) 10077 | -0.004783 | | 1 2 2 1 | 1 3 1 2 | 47 26 | (-) 9885 | -0.006153 | | 1 2 2 1 | 5 3 1 2 | 51 26 | (-) 10079 | 0.007459 | | 1 2 2 1 | 1 7 1 2 | 47 30 | (-) 9889 | 0.004735 | | 4 2 3 1 | 1 1 1 2 | 90 24 | (-) 12807 | 0.004783 | | 4 2 3 1 | 1 3 1 2 | 90 26 | (+) 12809 | -0.006112 | | 4 2 3 1 | 1 3 1 2 | 90 26 | (-) 12809 | -0.007459 | | 1 1 2 2 | 5 1 1 1 | 51 47 | (-) 10100 | 0.008973 | | 1 1 2 2 | 6 1 1 1 | 52 47 | (-) 10151 | -0.005029 | | 1 1 2 2 | 11 1 1 1 | 57 47 | (-) 10421 | 0.005069 | | 4 1 3 2 | 1 1 1 1 | 90 47 | (-) 12830 | -0.008973 | | 4 1 3 2 | 3 1 1 1 | 92 47 | (-) 13011 | -0.005069 | | 3 3 1 1 | 3 2 2 2 | 26 25 | (-) 14178 | 0.004898 | | 4 3 2 1 | 1 1 1 2 | 47 24 | (-) 14933 | 0.004783 | | 4 3 2 1 | 1 3 1 2 | 47 26 | (+) 14935 | -0.006112 | | 4 3 2 1 | 1 3 1 2 | 47 26 | (-) 14935 | -0.007459 | | 1 3 3 1 | 1 2 1 1 | 58 2 | (-) 15483 | -0.009054 | | 1 3 3 1 | 1 5 1 1 | 58 5 | (-) 15486 | -0.005640 | | 1 3 3 1 | 1 1 1 2 | 58 24 | (-) 15505 | -0.006309 | | 1 3 3 1 | 2 1 1 2 | 59 24 | (-) 15563 | 0.005096 | | 1 3 3 1 | 5 1 1 2 | 62 24 | (-) 15743 | 0.004783 | | 1 3 3 1 | 1 3 1 2 | 58 26 | (-) 15507 | -0.006153 | | 1 3 3 1 | 5 3 1 2 | 62 26 | (-) 15745 | -0.007459 | | 1 3 3 1 | 1 7 1 2 | 58 30 | (-) 15511 | 0.004735 | | 1 4 3 2 | 1 1 1 1 | 58 47 | (-) 15528 | 0.008973 | | 1 4 3 2 | 1 3 1 1 | 58 49 | (-) 15530 | 0.005069 | | 1 1 3 3 | 5 1 1 1 | 62 58 | (-) 15777 | -0.008973 | | 1 1 3 3 | 6 1 1 1 | 63 58 | (-) 15839 | -0.005029 | | 1 1 3 3 | 11 1 1 1 | 68 58 | (-) 16164 | -0.005069 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9892 Printed all single excitations greater than 0.198946 Printed all double excitations greater than 0.004102 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 20100 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= 0.473310 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2795739021 7.6075928644 2 0.4239224343 11.5355162348 3 0.4711192295 12.8198063618 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -460.083342382634498 @@ 2 2 -459.938993850414533 @@ 2 3 -459.891797055238385 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.6076 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.8297 % Double Excitation Contribution : 6.1703 % ||T1||/||T2|| : 3.8996 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 47 | | 0.897302 | | 1 2 | 2 1 | 48 | | -0.247760 | | 1 2 | 4 1 | 50 | | 0.227449 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 16 19 1 2 | 16 62 | 6116 | -0.086200 | | 2 1 1 1 | 19 19 1 2 | 19 62 | 6119 | -0.057106 | | 1 1 2 1 | 27 18 1 2 | 73 61 | 6073 | -0.051680 | | 1 1 2 1 | 13 19 1 2 | 59 62 | 6159 | 0.062073 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9672 Printed all single excitations greater than 0.193731 Printed all double excitations greater than 0.049680 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.5355 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.5420 % Double Excitation Contribution : 5.4580 % ||T1||/||T2|| : 4.1619 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 47 | | 0.277183 | | 1 2 | 2 1 | 48 | | 0.688519 | | 1 2 | 3 1 | 49 | | -0.606662 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 23 22 1 2 | 23 65 | 6423 | -0.060188 | | 1 1 2 1 | 2 20 1 2 | 48 63 | 6248 | -0.048492 | | 4 1 3 1 | 2 20 1 2 | 91 63 | 6291 | 0.060287 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9636 Printed all single excitations greater than 0.194465 Printed all double excitations greater than 0.046725 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.8198 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.9038 % Double Excitation Contribution : 5.0962 % ||T1||/||T2|| : 4.3154 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 2 1 | 48 | | 0.621289 | | 1 2 | 3 1 | 49 | | 0.737903 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 23 22 1 2 | 23 65 | 6423 | 0.073113 | | 2 1 1 1 | 23 22 2 2 | 46 65 | 6446 | 0.050886 | | 4 1 3 1 | 2 20 1 2 | 91 63 | 6291 | 0.050941 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9701 Printed all single excitations greater than 0.194837 Printed all double excitations greater than 0.045149 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= 0.471119 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.279576 7.607658 2 0.423923 11.535540 3 0.471120 12.819827 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 -459.891796296520738 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.6077 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.8297 % Double Excitation Contribution : 6.1703 % ||T1||/||T2|| : 3.8996 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 47 | | 0.897305 | | 1 2 | 2 1 | 48 | | -0.247753 | | 1 2 | 4 1 | 50 | | 0.227448 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 16 19 1 2 | 16 62 | 6116 | -0.086200 | | 2 1 1 1 | 19 19 1 2 | 19 62 | 6119 | -0.057106 | | 1 1 2 1 | 27 18 1 2 | 73 61 | 6073 | -0.051680 | | 1 1 2 1 | 13 19 1 2 | 59 62 | 6159 | 0.062074 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9672 Printed all single excitations greater than 0.193731 Printed all double excitations greater than 0.049680 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.5355 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.5420 % Double Excitation Contribution : 5.4580 % ||T1||/||T2|| : 4.1619 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 47 | | 0.277172 | | 1 2 | 2 1 | 48 | | 0.688527 | | 1 2 | 3 1 | 49 | | -0.606658 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 23 22 1 2 | 23 65 | 6423 | -0.060188 | | 1 1 2 1 | 2 20 1 2 | 48 63 | 6248 | -0.048492 | | 4 1 3 1 | 2 20 1 2 | 91 63 | 6291 | 0.060288 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9636 Printed all single excitations greater than 0.194465 Printed all double excitations greater than 0.046725 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.8198 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.9038 % Double Excitation Contribution : 5.0962 % ||T1||/||T2|| : 4.3154 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 2 1 | 48 | | 0.621278 | | 1 2 | 3 1 | 49 | | 0.737912 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 23 22 1 2 | 23 65 | 6423 | 0.073114 | | 2 1 1 1 | 23 22 2 2 | 46 65 | 6446 | 0.050886 | | 4 1 3 1 | 2 20 1 2 | 91 63 | 6291 | 0.050940 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9701 Printed all single excitations greater than 0.194837 Printed all double excitations greater than 0.045149 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= 0.423923 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.279659 7.609905 2 0.423978 11.537021 Converged root to diff. -0.000054 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -459.938938560162740 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.6099 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.8531 % Double Excitation Contribution : 6.1469 % ||T1||/||T2|| : 3.9075 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 47 | | 0.897479 | | 1 2 | 2 1 | 48 | | -0.247658 | | 1 2 | 4 1 | 50 | | 0.227410 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 16 19 1 2 | 16 62 | 6116 | -0.085891 | | 2 1 1 1 | 19 19 1 2 | 19 62 | 6119 | -0.056980 | | 1 1 2 1 | 27 18 1 2 | 73 61 | 6073 | -0.051613 | | 1 1 2 1 | 13 19 1 2 | 59 62 | 6159 | 0.061849 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9673 Printed all single excitations greater than 0.193756 Printed all double excitations greater than 0.049586 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.5370 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.5638 % Double Excitation Contribution : 5.4362 % ||T1||/||T2|| : 4.1707 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 47 | | 0.277116 | | 1 2 | 2 1 | 48 | | 0.688661 | | 1 2 | 3 1 | 49 | | -0.606709 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 23 22 1 2 | 23 65 | 6423 | -0.060024 | | 1 1 2 1 | 2 20 1 2 | 48 63 | 6248 | -0.048303 | | 4 1 3 1 | 2 20 1 2 | 91 63 | 6291 | 0.060081 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9637 Printed all single excitations greater than 0.194488 Printed all double excitations greater than 0.046631 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.279659 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.279896 7.616350 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.279896 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.279895 7.616343 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 -460.083020817081092 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.6163 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.9173 % Double Excitation Contribution : 6.0827 % ||T1||/||T2|| : 3.9294 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 47 | | 0.897925 | | 1 2 | 2 1 | 48 | | -0.247463 | | 1 2 | 4 1 | 50 | | 0.227355 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 16 19 1 2 | 16 62 | 6116 | -0.084987 | | 2 1 1 1 | 19 19 1 2 | 19 62 | 6119 | -0.056606 | | 1 1 2 1 | 27 18 1 2 | 73 61 | 6073 | -0.051422 | | 1 1 2 1 | 13 19 1 2 | 59 62 | 6159 | 0.061264 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9675 Printed all single excitations greater than 0.193822 Printed all double excitations greater than 0.049326 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 40100 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= 0.464884 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2595863160 7.0637029813 2 0.4040859403 10.9957377762 3 0.4631031049 12.6016765170 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -460.103329968674984 @@ 2 2 -459.958830344379351 @@ 2 3 -459.899813179783109 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.0637 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4790 % Double Excitation Contribution (+/-): 0.2466 % / 1.2744 % ||T1||/||T2|| : 8.0465 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 47 | | 0.891191 | | 1 2 | 2 1 | 48 | | -0.305182 | | 1 2 | 4 1 | 50 | | 0.261856 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 16 19 1 2 | 16 62 | (-) 6116 | 0.036656 | | 2 1 1 1 | 19 19 1 2 | 19 62 | (-) 6119 | 0.026560 | | 1 1 2 1 | 13 19 1 2 | 59 62 | (-) 6159 | -0.031945 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9793 Printed all single excitations greater than 0.198473 Printed all double excitations greater than 0.024666 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.9957 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5793 % Double Excitation Contribution (+/-): 0.3134 % / 1.1073 % ||T1||/||T2|| : 8.3300 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 47 | | 0.322852 | | 1 2 | 2 1 | 48 | | 0.654092 | | 1 2 | 3 1 | 49 | | -0.646853 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 32 2 1 | 24 32 | (+) 3124 | -0.007232 | | 2 1 1 1 | 2 34 1 1 | 2 34 | (-) 3302 | -0.004814 | | 2 1 1 1 | 16 19 1 2 | 16 62 | (-) 6116 | 0.011979 | | 2 1 1 1 | 18 19 1 2 | 18 62 | (-) 6118 | 0.015249 | | 2 1 1 1 | 19 19 1 2 | 19 62 | (-) 6119 | 0.008497 | | 2 1 1 1 | 22 19 1 2 | 22 62 | (-) 6122 | 0.005007 | | 2 1 1 1 | 5 20 1 2 | 5 63 | (-) 6205 | 0.015363 | | 2 1 1 1 | 7 20 1 2 | 7 63 | (-) 6207 | -0.008199 | | 2 1 1 1 | 8 20 1 2 | 8 63 | (-) 6208 | 0.009780 | | 2 1 1 1 | 9 20 1 2 | 9 63 | (-) 6209 | 0.006230 | | 2 1 1 1 | 14 21 1 2 | 14 64 | (+) 6314 | 0.008871 | | 2 1 1 1 | 14 21 1 2 | 14 64 | (-) 6314 | -0.018073 | | 2 1 1 1 | 15 21 1 2 | 15 64 | (+) 6315 | -0.006550 | | 2 1 1 1 | 15 21 1 2 | 15 64 | (-) 6315 | 0.008188 | | 2 1 1 1 | 17 21 1 2 | 17 64 | (+) 6317 | 0.005132 | | 2 1 1 1 | 17 21 1 2 | 17 64 | (-) 6317 | -0.008749 | | 2 1 1 1 | 19 21 1 2 | 19 64 | (-) 6319 | 0.005071 | | 2 1 1 1 | 14 21 2 2 | 37 64 | (-) 6337 | -0.012777 | | 2 1 1 1 | 17 21 2 2 | 40 64 | (-) 6340 | -0.009441 | | 2 1 1 1 | 18 21 2 2 | 41 64 | (-) 6341 | -0.006781 | | 2 1 1 1 | 23 22 1 2 | 23 65 | (-) 6423 | 0.016914 | | 2 1 1 1 | 2 22 2 2 | 25 65 | (-) 6425 | -0.007052 | | 2 1 1 1 | 3 22 2 2 | 26 65 | (-) 6426 | 0.008450 | | 2 1 1 1 | 5 22 2 2 | 28 65 | (-) 6428 | 0.004858 | | 2 1 1 1 | 23 22 2 2 | 46 65 | (+) 6446 | -0.007597 | | 2 1 1 1 | 23 22 2 2 | 46 65 | (-) 6446 | 0.018900 | | 2 1 1 1 | 12 23 1 2 | 12 66 | (+) 6512 | 0.009580 | | 2 1 1 1 | 13 23 1 2 | 13 66 | (+) 6513 | 0.010694 | | 2 1 1 1 | 14 23 1 2 | 14 66 | (+) 6514 | -0.007506 | | 2 1 1 1 | 1 24 1 2 | 1 67 | (-) 6601 | -0.006932 | | 2 1 1 1 | 2 24 1 2 | 2 67 | (+) 6602 | -0.006487 | | 2 1 1 1 | 2 24 1 2 | 2 67 | (-) 6602 | -0.013898 | | 2 1 1 1 | 3 24 1 2 | 3 67 | (+) 6603 | 0.006012 | | 2 1 1 1 | 3 24 1 2 | 3 67 | (-) 6603 | 0.013656 | | 2 1 1 1 | 5 24 1 2 | 5 67 | (-) 6605 | 0.005913 | | 2 1 1 1 | 22 24 2 2 | 45 67 | (-) 6645 | 0.004993 | | 2 1 1 1 | 23 24 2 2 | 46 67 | (-) 6646 | -0.005526 | | 2 1 1 1 | 10 25 1 2 | 10 68 | (+) 6710 | -0.009773 | | 2 1 1 1 | 12 25 2 2 | 35 68 | (+) 6735 | -0.004785 | | 2 1 1 1 | 19 26 2 2 | 42 69 | (+) 6842 | -0.005963 | | 2 1 1 1 | 10 27 1 2 | 10 70 | (+) 6910 | -0.004874 | | 2 1 1 1 | 17 28 2 2 | 40 71 | (-) 7040 | -0.006177 | | 2 1 1 1 | 16 30 1 2 | 16 73 | (-) 7216 | 0.004990 | | 2 1 1 1 | 16 30 2 2 | 39 73 | (+) 7239 | -0.005032 | | 2 1 1 1 | 16 30 2 2 | 39 73 | (-) 7239 | 0.006152 | | 1 1 2 1 | 31 2 1 1 | 77 2 | (-) 177 | 0.005299 | | 1 1 2 1 | 32 2 1 1 | 78 2 | (-) 178 | -0.005400 | | 1 1 2 1 | 23 32 1 1 | 69 32 | (-) 3169 | 0.005034 | | 1 1 2 1 | 24 32 1 1 | 70 32 | (+) 3170 | 0.004977 | | 1 1 2 1 | 24 32 1 1 | 70 32 | (-) 3170 | 0.011114 | | 1 1 2 1 | 25 32 1 1 | 71 32 | (+) 3171 | -0.004793 | | 1 1 2 1 | 25 32 1 1 | 71 32 | (-) 3171 | -0.010441 | | 1 1 2 1 | 9 33 1 1 | 55 33 | (-) 3255 | 0.008324 | | 1 1 2 1 | 20 36 1 1 | 66 36 | (-) 3566 | 0.006162 | | 1 1 2 1 | 21 36 1 1 | 67 36 | (-) 3567 | -0.005939 | | 1 1 2 1 | 28 18 1 2 | 74 61 | (-) 6074 | -0.005759 | | 1 1 2 1 | 13 19 1 2 | 59 62 | (-) 6159 | -0.019061 | | 1 1 2 1 | 14 19 1 2 | 60 62 | (-) 6160 | 0.005779 | | 1 1 2 1 | 16 19 1 2 | 62 62 | (-) 6162 | -0.008663 | | 1 1 2 1 | 36 19 1 2 | 82 62 | (+) 6182 | 0.015810 | | 1 1 2 1 | 36 19 1 2 | 82 62 | (-) 6182 | -0.019208 | | 1 1 2 1 | 37 19 1 2 | 83 62 | (+) 6183 | -0.005303 | | 1 1 2 1 | 37 19 1 2 | 83 62 | (-) 6183 | 0.006966 | | 1 1 2 1 | 39 19 1 2 | 85 62 | (+) 6185 | 0.007017 | | 1 1 2 1 | 39 19 1 2 | 85 62 | (-) 6185 | -0.007451 | | 1 1 2 1 | 2 20 1 2 | 48 63 | (+) 6248 | -0.016508 | | 1 1 2 1 | 2 20 1 2 | 48 63 | (-) 6248 | 0.022643 | | 1 1 2 1 | 3 20 1 2 | 49 63 | (-) 6249 | -0.010198 | | 1 1 2 1 | 4 20 1 2 | 50 63 | (-) 6250 | 0.013499 | | 1 1 2 1 | 5 20 1 2 | 51 63 | (-) 6251 | 0.017458 | | 1 1 2 1 | 8 20 1 2 | 54 63 | (-) 6254 | 0.006248 | | 1 1 2 1 | 9 20 1 2 | 55 63 | (-) 6255 | 0.009060 | | 1 1 2 1 | 34 21 1 2 | 80 64 | (+) 6380 | 0.017812 | | 1 1 2 1 | 34 21 1 2 | 80 64 | (-) 6380 | -0.009597 | | 1 1 2 1 | 35 21 1 2 | 81 64 | (+) 6381 | 0.013538 | | 1 1 2 1 | 35 21 1 2 | 81 64 | (-) 6381 | -0.005681 | | 1 1 2 1 | 36 21 1 2 | 82 64 | (-) 6382 | -0.005301 | | 1 1 2 1 | 37 21 1 2 | 83 64 | (-) 6383 | -0.007948 | | 1 1 2 1 | 39 21 1 2 | 85 64 | (-) 6385 | -0.008249 | | 1 1 2 1 | 3 22 1 2 | 49 65 | (+) 6449 | -0.005559 | | 1 1 2 1 | 3 22 1 2 | 49 65 | (-) 6449 | 0.008955 | | 1 1 2 1 | 5 22 1 2 | 51 65 | (-) 6451 | -0.004858 | | 1 1 2 1 | 41 24 1 2 | 87 67 | (-) 6687 | -0.006980 | | 1 1 2 1 | 30 25 1 2 | 76 68 | (+) 6776 | 0.005305 | | 1 1 2 1 | 30 25 1 2 | 76 68 | (-) 6776 | -0.007813 | | 1 1 2 1 | 26 29 1 2 | 72 72 | (-) 7172 | 0.006482 | | 1 1 2 1 | 27 29 1 2 | 73 72 | (+) 7173 | 0.007132 | | 1 1 2 1 | 27 29 1 2 | 73 72 | (-) 7173 | -0.006762 | | 1 1 2 1 | 28 29 1 2 | 74 72 | (+) 7174 | -0.004976 | | 1 1 2 1 | 29 29 1 2 | 75 72 | (-) 7175 | 0.004779 | | 1 1 2 1 | 16 30 1 2 | 62 73 | (-) 7262 | -0.007776 | | 1 1 2 1 | 17 30 1 2 | 63 73 | (-) 7263 | 0.007234 | | 1 1 2 1 | 22 33 1 2 | 68 76 | (-) 7568 | 0.005070 | | 4 1 3 1 | 2 20 1 2 | 91 63 | (-) 6291 | -0.018931 | | 4 1 3 1 | 3 20 1 2 | 92 63 | (-) 6292 | 0.007232 | | 4 1 3 1 | 5 20 1 2 | 94 63 | (-) 6294 | -0.008364 | | 4 1 3 1 | 7 20 1 2 | 96 63 | (-) 6296 | -0.005071 | | 4 1 3 1 | 8 20 1 2 | 97 63 | (-) 6297 | -0.004832 | | 2 3 1 3 | 12 10 2 1 | 35 119 | (+) 11835 | 0.009773 | | 2 3 1 3 | 12 10 2 1 | 35 119 | (-) 11835 | 0.008459 | | 1 3 2 3 | 3 9 1 1 | 49 118 | (-) 11749 | 0.006932 | | 1 3 2 3 | 4 9 1 1 | 50 118 | (+) 11750 | 0.006487 | | 1 3 2 3 | 4 9 1 1 | 50 118 | (-) 11750 | 0.013898 | | 1 3 2 3 | 5 9 1 1 | 51 118 | (+) 11751 | -0.006012 | | 1 3 2 3 | 5 9 1 1 | 51 118 | (-) 11751 | -0.013656 | | 1 3 2 3 | 36 10 1 1 | 82 119 | (-) 11882 | -0.007776 | | 1 3 2 3 | 37 10 1 1 | 83 119 | (-) 11883 | 0.007234 | | 4 3 3 3 | 4 9 1 1 | 93 118 | (-) 11793 | -0.004993 | | 4 3 3 3 | 5 9 1 1 | 94 118 | (-) 11794 | 0.005526 | | 4 3 1 1 | 3 11 1 2 | 3 34 | (-) 15447 | -0.008600 | | 4 3 1 1 | 7 11 2 2 | 18 34 | (-) 15462 | -0.010078 | | 4 3 1 1 | 1 12 2 2 | 12 35 | (+) 15524 | -0.006800 | | 3 3 2 1 | 17 18 1 2 | 39 41 | (-) 15959 | -0.005071 | | 3 3 2 1 | 18 18 1 2 | 40 41 | (-) 15960 | 0.004858 | | 2 3 3 1 | 2 1 1 1 | 47 1 | (-) 13247 | -0.005913 | | 2 3 3 1 | 14 1 1 1 | 59 1 | (-) 13259 | 0.006230 | | 2 3 3 1 | 15 1 1 1 | 60 1 | (-) 13260 | -0.006781 | | 2 3 3 1 | 4 10 1 2 | 49 33 | (-) 15425 | -0.008474 | | 2 3 3 1 | 1 15 1 2 | 46 38 | (-) 15762 | -0.005053 | | 3 1 2 3 | 5 18 1 1 | 27 75 | (-) 18259 | -0.005071 | | 3 1 2 3 | 6 18 1 1 | 28 75 | (-) 18260 | 0.004858 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9803 Printed all single excitations greater than 0.198574 Printed all double excitations greater than 0.004768 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.6017 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4790 % Double Excitation Contribution (+/-): 0.3288 % / 1.1922 % ||T1||/||T2|| : 8.0464 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 2 1 | 48 | | 0.655255 | | 1 2 | 3 1 | 49 | | 0.723899 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 16 19 1 2 | 16 62 | (-) 6116 | 0.027075 | | 2 1 1 1 | 23 22 1 2 | 23 65 | (-) 6423 | -0.027422 | | 2 1 1 1 | 23 22 2 2 | 46 65 | (-) 6446 | -0.025665 | | 4 1 3 1 | 2 20 1 2 | 91 63 | (-) 6291 | -0.029458 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9780 Printed all single excitations greater than 0.198473 Printed all double excitations greater than 0.024666 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= 0.463103 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.259585 7.063679 2 0.404084 10.995685 3 0.463101 12.601625 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 -459.899815071754801 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.0637 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4790 % Double Excitation Contribution (+/-): 0.2466 % / 1.2744 % ||T1||/||T2|| : 8.0465 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 47 | | 0.891195 | | 1 2 | 2 1 | 48 | | -0.305173 | | 1 2 | 4 1 | 50 | | 0.261857 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 16 19 1 2 | 16 62 | (-) 6116 | 0.036657 | | 2 1 1 1 | 19 19 1 2 | 19 62 | (-) 6119 | 0.026560 | | 1 1 2 1 | 13 19 1 2 | 59 62 | (-) 6159 | -0.031945 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9793 Printed all single excitations greater than 0.198473 Printed all double excitations greater than 0.024666 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.9957 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5793 % Double Excitation Contribution (+/-): 0.3134 % / 1.1073 % ||T1||/||T2|| : 8.3300 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 47 | | 0.322840 | | 1 2 | 2 1 | 48 | | 0.654102 | | 1 2 | 3 1 | 49 | | -0.646847 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 32 2 1 | 24 32 | (+) 3124 | -0.007232 | | 2 1 1 1 | 2 34 1 1 | 2 34 | (-) 3302 | -0.004814 | | 2 1 1 1 | 16 19 1 2 | 16 62 | (-) 6116 | 0.011979 | | 2 1 1 1 | 18 19 1 2 | 18 62 | (-) 6118 | 0.015248 | | 2 1 1 1 | 19 19 1 2 | 19 62 | (-) 6119 | 0.008497 | | 2 1 1 1 | 22 19 1 2 | 22 62 | (-) 6122 | 0.005006 | | 2 1 1 1 | 5 20 1 2 | 5 63 | (-) 6205 | 0.015363 | | 2 1 1 1 | 7 20 1 2 | 7 63 | (-) 6207 | -0.008199 | | 2 1 1 1 | 8 20 1 2 | 8 63 | (-) 6208 | 0.009780 | | 2 1 1 1 | 9 20 1 2 | 9 63 | (-) 6209 | 0.006230 | | 2 1 1 1 | 14 21 1 2 | 14 64 | (+) 6314 | 0.008871 | | 2 1 1 1 | 14 21 1 2 | 14 64 | (-) 6314 | -0.018073 | | 2 1 1 1 | 15 21 1 2 | 15 64 | (+) 6315 | -0.006550 | | 2 1 1 1 | 15 21 1 2 | 15 64 | (-) 6315 | 0.008188 | | 2 1 1 1 | 17 21 1 2 | 17 64 | (+) 6317 | 0.005132 | | 2 1 1 1 | 17 21 1 2 | 17 64 | (-) 6317 | -0.008749 | | 2 1 1 1 | 19 21 1 2 | 19 64 | (-) 6319 | 0.005071 | | 2 1 1 1 | 14 21 2 2 | 37 64 | (-) 6337 | -0.012776 | | 2 1 1 1 | 17 21 2 2 | 40 64 | (-) 6340 | -0.009441 | | 2 1 1 1 | 18 21 2 2 | 41 64 | (-) 6341 | -0.006781 | | 2 1 1 1 | 23 22 1 2 | 23 65 | (-) 6423 | 0.016913 | | 2 1 1 1 | 2 22 2 2 | 25 65 | (-) 6425 | -0.007052 | | 2 1 1 1 | 3 22 2 2 | 26 65 | (-) 6426 | 0.008450 | | 2 1 1 1 | 5 22 2 2 | 28 65 | (-) 6428 | 0.004858 | | 2 1 1 1 | 23 22 2 2 | 46 65 | (+) 6446 | -0.007596 | | 2 1 1 1 | 23 22 2 2 | 46 65 | (-) 6446 | 0.018900 | | 2 1 1 1 | 12 23 1 2 | 12 66 | (+) 6512 | 0.009580 | | 2 1 1 1 | 13 23 1 2 | 13 66 | (+) 6513 | 0.010694 | | 2 1 1 1 | 14 23 1 2 | 14 66 | (+) 6514 | -0.007506 | | 2 1 1 1 | 1 24 1 2 | 1 67 | (-) 6601 | -0.006932 | | 2 1 1 1 | 2 24 1 2 | 2 67 | (+) 6602 | -0.006487 | | 2 1 1 1 | 2 24 1 2 | 2 67 | (-) 6602 | -0.013899 | | 2 1 1 1 | 3 24 1 2 | 3 67 | (+) 6603 | 0.006012 | | 2 1 1 1 | 3 24 1 2 | 3 67 | (-) 6603 | 0.013656 | | 2 1 1 1 | 5 24 1 2 | 5 67 | (-) 6605 | 0.005913 | | 2 1 1 1 | 22 24 2 2 | 45 67 | (-) 6645 | 0.004993 | | 2 1 1 1 | 23 24 2 2 | 46 67 | (-) 6646 | -0.005526 | | 2 1 1 1 | 10 25 1 2 | 10 68 | (+) 6710 | -0.009772 | | 2 1 1 1 | 12 25 2 2 | 35 68 | (+) 6735 | -0.004785 | | 2 1 1 1 | 19 26 2 2 | 42 69 | (+) 6842 | -0.005963 | | 2 1 1 1 | 10 27 1 2 | 10 70 | (+) 6910 | -0.004874 | | 2 1 1 1 | 17 28 2 2 | 40 71 | (-) 7040 | -0.006177 | | 2 1 1 1 | 16 30 1 2 | 16 73 | (-) 7216 | 0.004990 | | 2 1 1 1 | 16 30 2 2 | 39 73 | (+) 7239 | -0.005032 | | 2 1 1 1 | 16 30 2 2 | 39 73 | (-) 7239 | 0.006152 | | 1 1 2 1 | 31 2 1 1 | 77 2 | (-) 177 | 0.005299 | | 1 1 2 1 | 32 2 1 1 | 78 2 | (-) 178 | -0.005400 | | 1 1 2 1 | 23 32 1 1 | 69 32 | (-) 3169 | 0.005034 | | 1 1 2 1 | 24 32 1 1 | 70 32 | (+) 3170 | 0.004978 | | 1 1 2 1 | 24 32 1 1 | 70 32 | (-) 3170 | 0.011115 | | 1 1 2 1 | 25 32 1 1 | 71 32 | (+) 3171 | -0.004793 | | 1 1 2 1 | 25 32 1 1 | 71 32 | (-) 3171 | -0.010441 | | 1 1 2 1 | 9 33 1 1 | 55 33 | (-) 3255 | 0.008324 | | 1 1 2 1 | 20 36 1 1 | 66 36 | (-) 3566 | 0.006162 | | 1 1 2 1 | 21 36 1 1 | 67 36 | (-) 3567 | -0.005939 | | 1 1 2 1 | 28 18 1 2 | 74 61 | (-) 6074 | -0.005759 | | 1 1 2 1 | 13 19 1 2 | 59 62 | (-) 6159 | -0.019061 | | 1 1 2 1 | 14 19 1 2 | 60 62 | (-) 6160 | 0.005779 | | 1 1 2 1 | 16 19 1 2 | 62 62 | (-) 6162 | -0.008663 | | 1 1 2 1 | 36 19 1 2 | 82 62 | (+) 6182 | 0.015810 | | 1 1 2 1 | 36 19 1 2 | 82 62 | (-) 6182 | -0.019208 | | 1 1 2 1 | 37 19 1 2 | 83 62 | (+) 6183 | -0.005303 | | 1 1 2 1 | 37 19 1 2 | 83 62 | (-) 6183 | 0.006966 | | 1 1 2 1 | 39 19 1 2 | 85 62 | (+) 6185 | 0.007017 | | 1 1 2 1 | 39 19 1 2 | 85 62 | (-) 6185 | -0.007451 | | 1 1 2 1 | 2 20 1 2 | 48 63 | (+) 6248 | -0.016508 | | 1 1 2 1 | 2 20 1 2 | 48 63 | (-) 6248 | 0.022644 | | 1 1 2 1 | 3 20 1 2 | 49 63 | (-) 6249 | -0.010198 | | 1 1 2 1 | 4 20 1 2 | 50 63 | (-) 6250 | 0.013500 | | 1 1 2 1 | 5 20 1 2 | 51 63 | (-) 6251 | 0.017458 | | 1 1 2 1 | 8 20 1 2 | 54 63 | (-) 6254 | 0.006248 | | 1 1 2 1 | 9 20 1 2 | 55 63 | (-) 6255 | 0.009061 | | 1 1 2 1 | 34 21 1 2 | 80 64 | (+) 6380 | 0.017812 | | 1 1 2 1 | 34 21 1 2 | 80 64 | (-) 6380 | -0.009597 | | 1 1 2 1 | 35 21 1 2 | 81 64 | (+) 6381 | 0.013538 | | 1 1 2 1 | 35 21 1 2 | 81 64 | (-) 6381 | -0.005681 | | 1 1 2 1 | 36 21 1 2 | 82 64 | (-) 6382 | -0.005300 | | 1 1 2 1 | 37 21 1 2 | 83 64 | (-) 6383 | -0.007948 | | 1 1 2 1 | 39 21 1 2 | 85 64 | (-) 6385 | -0.008249 | | 1 1 2 1 | 3 22 1 2 | 49 65 | (+) 6449 | -0.005559 | | 1 1 2 1 | 3 22 1 2 | 49 65 | (-) 6449 | 0.008954 | | 1 1 2 1 | 5 22 1 2 | 51 65 | (-) 6451 | -0.004858 | | 1 1 2 1 | 41 24 1 2 | 87 67 | (-) 6687 | -0.006980 | | 1 1 2 1 | 30 25 1 2 | 76 68 | (+) 6776 | 0.005305 | | 1 1 2 1 | 30 25 1 2 | 76 68 | (-) 6776 | -0.007813 | | 1 1 2 1 | 26 29 1 2 | 72 72 | (-) 7172 | 0.006482 | | 1 1 2 1 | 27 29 1 2 | 73 72 | (+) 7173 | 0.007132 | | 1 1 2 1 | 27 29 1 2 | 73 72 | (-) 7173 | -0.006762 | | 1 1 2 1 | 28 29 1 2 | 74 72 | (+) 7174 | -0.004976 | | 1 1 2 1 | 29 29 1 2 | 75 72 | (-) 7175 | 0.004779 | | 1 1 2 1 | 16 30 1 2 | 62 73 | (-) 7262 | -0.007776 | | 1 1 2 1 | 17 30 1 2 | 63 73 | (-) 7263 | 0.007234 | | 1 1 2 1 | 22 33 1 2 | 68 76 | (-) 7568 | 0.005070 | | 4 1 3 1 | 2 20 1 2 | 91 63 | (-) 6291 | -0.018931 | | 4 1 3 1 | 3 20 1 2 | 92 63 | (-) 6292 | 0.007232 | | 4 1 3 1 | 5 20 1 2 | 94 63 | (-) 6294 | -0.008364 | | 4 1 3 1 | 7 20 1 2 | 96 63 | (-) 6296 | -0.005071 | | 4 1 3 1 | 8 20 1 2 | 97 63 | (-) 6297 | -0.004832 | | 2 3 1 3 | 12 10 2 1 | 35 119 | (+) 11835 | 0.009772 | | 2 3 1 3 | 12 10 2 1 | 35 119 | (-) 11835 | 0.008459 | | 1 3 2 3 | 3 9 1 1 | 49 118 | (-) 11749 | 0.006932 | | 1 3 2 3 | 4 9 1 1 | 50 118 | (+) 11750 | 0.006487 | | 1 3 2 3 | 4 9 1 1 | 50 118 | (-) 11750 | 0.013899 | | 1 3 2 3 | 5 9 1 1 | 51 118 | (+) 11751 | -0.006012 | | 1 3 2 3 | 5 9 1 1 | 51 118 | (-) 11751 | -0.013656 | | 1 3 2 3 | 36 10 1 1 | 82 119 | (-) 11882 | -0.007776 | | 1 3 2 3 | 37 10 1 1 | 83 119 | (-) 11883 | 0.007234 | | 4 3 3 3 | 4 9 1 1 | 93 118 | (-) 11793 | -0.004993 | | 4 3 3 3 | 5 9 1 1 | 94 118 | (-) 11794 | 0.005526 | | 4 3 1 1 | 3 11 1 2 | 3 34 | (-) 15447 | -0.008600 | | 4 3 1 1 | 7 11 2 2 | 18 34 | (-) 15462 | -0.010078 | | 4 3 1 1 | 1 12 2 2 | 12 35 | (+) 15524 | -0.006800 | | 3 3 2 1 | 17 18 1 2 | 39 41 | (-) 15959 | -0.005071 | | 3 3 2 1 | 18 18 1 2 | 40 41 | (-) 15960 | 0.004858 | | 2 3 3 1 | 2 1 1 1 | 47 1 | (-) 13247 | -0.005913 | | 2 3 3 1 | 14 1 1 1 | 59 1 | (-) 13259 | 0.006230 | | 2 3 3 1 | 15 1 1 1 | 60 1 | (-) 13260 | -0.006781 | | 2 3 3 1 | 4 10 1 2 | 49 33 | (-) 15425 | -0.008474 | | 2 3 3 1 | 1 15 1 2 | 46 38 | (-) 15762 | -0.005053 | | 3 1 2 3 | 5 18 1 1 | 27 75 | (-) 18259 | -0.005071 | | 3 1 2 3 | 6 18 1 1 | 28 75 | (-) 18260 | 0.004858 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9803 Printed all single excitations greater than 0.198574 Printed all double excitations greater than 0.004768 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.6016 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4790 % Double Excitation Contribution (+/-): 0.3288 % / 1.1922 % ||T1||/||T2|| : 8.0465 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 2 1 | 48 | | 0.655245 | | 1 2 | 3 1 | 49 | | 0.723909 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 16 19 1 2 | 16 62 | (-) 6116 | 0.027074 | | 2 1 1 1 | 23 22 1 2 | 23 65 | (-) 6423 | -0.027422 | | 2 1 1 1 | 23 22 2 2 | 46 65 | (-) 6446 | -0.025665 | | 4 1 3 1 | 2 20 1 2 | 91 63 | (-) 6291 | -0.029457 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9780 Printed all single excitations greater than 0.198473 Printed all double excitations greater than 0.024666 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= 0.404084 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.259665 7.065848 2 0.404132 10.996980 Converged root to diff. -0.000048 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -459.958784692624363 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.0658 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4864 % Double Excitation Contribution (+/-): 0.2452 % / 1.2684 % ||T1||/||T2|| : 8.0664 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 47 | | 0.891292 | | 1 2 | 2 1 | 48 | | -0.305086 | | 1 2 | 4 1 | 50 | | 0.261809 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 16 19 1 2 | 16 62 | (-) 6116 | 0.036484 | | 2 1 1 1 | 19 19 1 2 | 19 62 | (-) 6119 | 0.026489 | | 1 1 2 1 | 13 19 1 2 | 59 62 | (-) 6159 | -0.031798 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9793 Printed all single excitations greater than 0.198481 Printed all double excitations greater than 0.024606 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.9970 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5871 % Double Excitation Contribution (+/-): 0.3112 % / 1.1017 % ||T1||/||T2|| : 8.3532 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 47 | | 0.322772 | | 1 2 | 2 1 | 48 | | 0.654191 | | 1 2 | 3 1 | 49 | | -0.646855 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 32 2 1 | 24 32 | (+) 3124 | -0.007212 | | 2 1 1 1 | 2 34 1 1 | 2 34 | (-) 3302 | -0.004813 | | 2 1 1 1 | 16 19 1 2 | 16 62 | (-) 6116 | 0.011873 | | 2 1 1 1 | 18 19 1 2 | 18 62 | (-) 6118 | 0.015169 | | 2 1 1 1 | 19 19 1 2 | 19 62 | (-) 6119 | 0.008452 | | 2 1 1 1 | 22 19 1 2 | 22 62 | (-) 6122 | 0.004997 | | 2 1 1 1 | 5 20 1 2 | 5 63 | (-) 6205 | 0.015337 | | 2 1 1 1 | 7 20 1 2 | 7 63 | (-) 6207 | -0.008180 | | 2 1 1 1 | 8 20 1 2 | 8 63 | (-) 6208 | 0.009771 | | 2 1 1 1 | 9 20 1 2 | 9 63 | (-) 6209 | 0.006220 | | 2 1 1 1 | 14 21 1 2 | 14 64 | (+) 6314 | 0.008812 | | 2 1 1 1 | 14 21 1 2 | 14 64 | (-) 6314 | -0.017978 | | 2 1 1 1 | 15 21 1 2 | 15 64 | (+) 6315 | -0.006513 | | 2 1 1 1 | 15 21 1 2 | 15 64 | (-) 6315 | 0.008145 | | 2 1 1 1 | 17 21 1 2 | 17 64 | (+) 6317 | 0.005128 | | 2 1 1 1 | 17 21 1 2 | 17 64 | (-) 6317 | -0.008741 | | 2 1 1 1 | 19 21 1 2 | 19 64 | (-) 6319 | 0.005068 | | 2 1 1 1 | 14 21 2 2 | 37 64 | (-) 6337 | -0.012747 | | 2 1 1 1 | 17 21 2 2 | 40 64 | (-) 6340 | -0.009429 | | 2 1 1 1 | 18 21 2 2 | 41 64 | (-) 6341 | -0.006771 | | 2 1 1 1 | 23 22 1 2 | 23 65 | (-) 6423 | 0.016857 | | 2 1 1 1 | 2 22 2 2 | 25 65 | (-) 6425 | -0.007037 | | 2 1 1 1 | 3 22 2 2 | 26 65 | (-) 6426 | 0.008444 | | 2 1 1 1 | 5 22 2 2 | 28 65 | (-) 6428 | 0.004855 | | 2 1 1 1 | 23 22 2 2 | 46 65 | (+) 6446 | -0.007558 | | 2 1 1 1 | 23 22 2 2 | 46 65 | (-) 6446 | 0.018822 | | 2 1 1 1 | 12 23 1 2 | 12 66 | (+) 6512 | 0.009536 | | 2 1 1 1 | 13 23 1 2 | 13 66 | (+) 6513 | 0.010659 | | 2 1 1 1 | 14 23 1 2 | 14 66 | (+) 6514 | -0.007487 | | 2 1 1 1 | 1 24 1 2 | 1 67 | (-) 6601 | -0.006916 | | 2 1 1 1 | 2 24 1 2 | 2 67 | (+) 6602 | -0.006481 | | 2 1 1 1 | 2 24 1 2 | 2 67 | (-) 6602 | -0.013881 | | 2 1 1 1 | 3 24 1 2 | 3 67 | (+) 6603 | 0.006004 | | 2 1 1 1 | 3 24 1 2 | 3 67 | (-) 6603 | 0.013638 | | 2 1 1 1 | 5 24 1 2 | 5 67 | (-) 6605 | 0.005907 | | 2 1 1 1 | 22 24 2 2 | 45 67 | (-) 6645 | 0.004982 | | 2 1 1 1 | 23 24 2 2 | 46 67 | (-) 6646 | -0.005515 | | 2 1 1 1 | 10 25 1 2 | 10 68 | (+) 6710 | -0.009745 | | 2 1 1 1 | 12 25 2 2 | 35 68 | (+) 6735 | -0.004782 | | 2 1 1 1 | 19 26 2 2 | 42 69 | (+) 6842 | -0.005948 | | 2 1 1 1 | 10 27 1 2 | 10 70 | (+) 6910 | -0.004865 | | 2 1 1 1 | 17 28 2 2 | 40 71 | (-) 7040 | -0.006168 | | 2 1 1 1 | 16 30 1 2 | 16 73 | (-) 7216 | 0.004981 | | 2 1 1 1 | 16 30 2 2 | 39 73 | (+) 7239 | -0.005021 | | 2 1 1 1 | 16 30 2 2 | 39 73 | (-) 7239 | 0.006141 | | 1 1 2 1 | 31 2 1 1 | 77 2 | (-) 177 | 0.005288 | | 1 1 2 1 | 32 2 1 1 | 78 2 | (-) 178 | -0.005390 | | 1 1 2 1 | 23 32 1 1 | 69 32 | (-) 3169 | 0.005021 | | 1 1 2 1 | 24 32 1 1 | 70 32 | (+) 3170 | 0.004974 | | 1 1 2 1 | 24 32 1 1 | 70 32 | (-) 3170 | 0.011103 | | 1 1 2 1 | 25 32 1 1 | 71 32 | (+) 3171 | -0.004788 | | 1 1 2 1 | 25 32 1 1 | 71 32 | (-) 3171 | -0.010426 | | 1 1 2 1 | 9 33 1 1 | 55 33 | (-) 3255 | 0.008304 | | 1 1 2 1 | 20 36 1 1 | 66 36 | (-) 3566 | 0.006162 | | 1 1 2 1 | 21 36 1 1 | 67 36 | (-) 3567 | -0.005937 | | 1 1 2 1 | 28 18 1 2 | 74 61 | (-) 6074 | -0.005745 | | 1 1 2 1 | 13 19 1 2 | 59 62 | (-) 6159 | -0.018937 | | 1 1 2 1 | 14 19 1 2 | 60 62 | (-) 6160 | 0.005741 | | 1 1 2 1 | 16 19 1 2 | 62 62 | (-) 6162 | -0.008651 | | 1 1 2 1 | 36 19 1 2 | 82 62 | (+) 6182 | 0.015680 | | 1 1 2 1 | 36 19 1 2 | 82 62 | (-) 6182 | -0.019071 | | 1 1 2 1 | 37 19 1 2 | 83 62 | (+) 6183 | -0.005262 | | 1 1 2 1 | 37 19 1 2 | 83 62 | (-) 6183 | 0.006919 | | 1 1 2 1 | 39 19 1 2 | 85 62 | (+) 6185 | 0.007005 | | 1 1 2 1 | 39 19 1 2 | 85 62 | (-) 6185 | -0.007439 | | 1 1 2 1 | 2 20 1 2 | 48 63 | (+) 6248 | -0.016407 | | 1 1 2 1 | 2 20 1 2 | 48 63 | (-) 6248 | 0.022538 | | 1 1 2 1 | 3 20 1 2 | 49 63 | (-) 6249 | -0.010161 | | 1 1 2 1 | 4 20 1 2 | 50 63 | (-) 6250 | 0.013446 | | 1 1 2 1 | 5 20 1 2 | 51 63 | (-) 6251 | 0.017413 | | 1 1 2 1 | 8 20 1 2 | 54 63 | (-) 6254 | 0.006242 | | 1 1 2 1 | 9 20 1 2 | 55 63 | (-) 6255 | 0.009056 | | 1 1 2 1 | 34 21 1 2 | 80 64 | (+) 6380 | 0.017713 | | 1 1 2 1 | 34 21 1 2 | 80 64 | (-) 6380 | -0.009557 | | 1 1 2 1 | 35 21 1 2 | 81 64 | (+) 6381 | 0.013467 | | 1 1 2 1 | 35 21 1 2 | 81 64 | (-) 6381 | -0.005657 | | 1 1 2 1 | 36 21 1 2 | 82 64 | (-) 6382 | -0.005277 | | 1 1 2 1 | 37 21 1 2 | 83 64 | (-) 6383 | -0.007930 | | 1 1 2 1 | 39 21 1 2 | 85 64 | (-) 6385 | -0.008233 | | 1 1 2 1 | 41 21 1 2 | 87 64 | (-) 6387 | -0.004755 | | 1 1 2 1 | 3 22 1 2 | 49 65 | (+) 6449 | -0.005553 | | 1 1 2 1 | 3 22 1 2 | 49 65 | (-) 6449 | 0.008945 | | 1 1 2 1 | 5 22 1 2 | 51 65 | (-) 6451 | -0.004855 | | 1 1 2 1 | 41 24 1 2 | 87 67 | (-) 6687 | -0.006962 | | 1 1 2 1 | 30 25 1 2 | 76 68 | (+) 6776 | 0.005277 | | 1 1 2 1 | 30 25 1 2 | 76 68 | (-) 6776 | -0.007797 | | 1 1 2 1 | 26 29 1 2 | 72 72 | (-) 7172 | 0.006470 | | 1 1 2 1 | 27 29 1 2 | 73 72 | (+) 7173 | 0.007123 | | 1 1 2 1 | 27 29 1 2 | 73 72 | (-) 7173 | -0.006754 | | 1 1 2 1 | 28 29 1 2 | 74 72 | (+) 7174 | -0.004967 | | 1 1 2 1 | 29 29 1 2 | 75 72 | (-) 7175 | 0.004774 | | 1 1 2 1 | 16 30 1 2 | 62 73 | (-) 7262 | -0.007774 | | 1 1 2 1 | 17 30 1 2 | 63 73 | (-) 7263 | 0.007232 | | 1 1 2 1 | 22 33 1 2 | 68 76 | (-) 7568 | 0.005068 | | 4 1 3 1 | 2 20 1 2 | 91 63 | (-) 6291 | -0.018855 | | 4 1 3 1 | 3 20 1 2 | 92 63 | (-) 6292 | 0.007198 | | 4 1 3 1 | 5 20 1 2 | 94 63 | (-) 6294 | -0.008361 | | 4 1 3 1 | 7 20 1 2 | 96 63 | (-) 6296 | -0.005068 | | 4 1 3 1 | 8 20 1 2 | 97 63 | (-) 6297 | -0.004827 | | 2 3 1 3 | 12 10 2 1 | 35 119 | (+) 11835 | 0.009745 | | 2 3 1 3 | 12 10 2 1 | 35 119 | (-) 11835 | 0.008436 | | 1 3 2 3 | 3 9 1 1 | 49 118 | (-) 11749 | 0.006916 | | 1 3 2 3 | 4 9 1 1 | 50 118 | (+) 11750 | 0.006481 | | 1 3 2 3 | 4 9 1 1 | 50 118 | (-) 11750 | 0.013881 | | 1 3 2 3 | 5 9 1 1 | 51 118 | (+) 11751 | -0.006004 | | 1 3 2 3 | 5 9 1 1 | 51 118 | (-) 11751 | -0.013638 | | 1 3 2 3 | 36 10 1 1 | 82 119 | (-) 11882 | -0.007774 | | 1 3 2 3 | 37 10 1 1 | 83 119 | (-) 11883 | 0.007232 | | 4 3 3 3 | 4 9 1 1 | 93 118 | (-) 11793 | -0.004982 | | 4 3 3 3 | 5 9 1 1 | 94 118 | (-) 11794 | 0.005515 | | 4 3 1 1 | 3 11 1 2 | 3 34 | (-) 15447 | -0.008579 | | 4 3 1 1 | 7 11 2 2 | 18 34 | (-) 15462 | -0.010053 | | 4 3 1 1 | 1 12 2 2 | 12 35 | (+) 15524 | -0.006779 | | 3 3 2 1 | 17 18 1 2 | 39 41 | (-) 15959 | -0.005068 | | 3 3 2 1 | 18 18 1 2 | 40 41 | (-) 15960 | 0.004855 | | 2 3 3 1 | 2 1 1 1 | 47 1 | (-) 13247 | -0.005907 | | 2 3 3 1 | 14 1 1 1 | 59 1 | (-) 13259 | 0.006220 | | 2 3 3 1 | 15 1 1 1 | 60 1 | (-) 13260 | -0.006771 | | 2 3 3 1 | 4 10 1 2 | 49 33 | (-) 15425 | -0.008452 | | 2 3 3 1 | 1 15 1 2 | 46 38 | (-) 15762 | -0.005047 | | 3 1 2 3 | 5 18 1 1 | 27 75 | (-) 18259 | -0.005068 | | 3 1 2 3 | 6 18 1 1 | 28 75 | (-) 18260 | 0.004855 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9803 Printed all single excitations greater than 0.198582 Printed all double excitations greater than 0.004755 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.259665 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.259851 7.070918 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.259851 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.259852 7.070920 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 -460.103064763384509 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.0709 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5028 % Double Excitation Contribution (+/-): 0.2423 % / 1.2550 % ||T1||/||T2|| : 8.1111 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 47 | | 0.891480 | | 1 2 | 2 1 | 48 | | -0.304945 | | 1 2 | 4 1 | 50 | | 0.261735 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 16 19 1 2 | 16 62 | (-) 6116 | 0.036075 | | 2 1 1 1 | 19 19 1 2 | 19 62 | (-) 6119 | 0.026314 | | 1 1 2 1 | 13 19 1 2 | 59 62 | (-) 6159 | -0.031483 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9794 Printed all single excitations greater than 0.198497 Printed all double excitations greater than 0.024472 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 20100 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= 0.473310 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2795739021 7.6075928644 2 0.4239224343 11.5355162348 3 0.4711192295 12.8198063618 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -460.083342382634498 @@ 3 2 -459.938993850414533 @@ 3 3 -459.891797055238385 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.6076 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.8297 % Double Excitation Contribution : 6.1703 % ||T1||/||T2|| : 3.8996 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 58 | | 0.897302 | | 1 3 | 2 1 | 59 | | -0.247760 | | 1 3 | 4 1 | 61 | | 0.227449 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 33 2 2 | 25 76 | 7525 | -0.051680 | | 3 1 1 1 | 11 34 2 2 | 34 77 | 7634 | 0.062073 | | 1 1 3 1 | 11 33 1 2 | 68 76 | 7568 | -0.086200 | | 1 1 3 1 | 14 33 1 2 | 71 76 | 7571 | -0.057106 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9672 Printed all single excitations greater than 0.193731 Printed all double excitations greater than 0.049680 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.5355 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.5420 % Double Excitation Contribution : 5.4580 % ||T1||/||T2|| : 4.1619 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 58 | | 0.277183 | | 1 3 | 2 1 | 59 | | 0.688519 | | 1 3 | 3 1 | 60 | | -0.606662 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 43 34 1 2 | 100 77 | 7700 | -0.048492 | | 1 1 3 1 | 9 35 1 2 | 66 78 | 7766 | 0.060287 | | 1 1 3 1 | 41 36 1 2 | 98 79 | 7898 | -0.060188 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9636 Printed all single excitations greater than 0.194465 Printed all double excitations greater than 0.046725 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.8198 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.9038 % Double Excitation Contribution : 5.0962 % ||T1||/||T2|| : 4.3154 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 2 1 | 59 | | 0.621289 | | 1 3 | 3 1 | 60 | | 0.737903 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 9 35 1 2 | 66 78 | 7766 | 0.050941 | | 1 1 3 1 | 18 36 1 2 | 75 79 | 7875 | 0.050886 | | 1 1 3 1 | 41 36 1 2 | 98 79 | 7898 | 0.073113 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9701 Printed all single excitations greater than 0.194837 Printed all double excitations greater than 0.045149 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= 0.471119 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.279576 7.607658 2 0.423923 11.535540 3 0.471120 12.819827 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 -459.891796296520738 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.6077 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.8297 % Double Excitation Contribution : 6.1703 % ||T1||/||T2|| : 3.8996 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 58 | | 0.897305 | | 1 3 | 2 1 | 59 | | -0.247753 | | 1 3 | 4 1 | 61 | | 0.227448 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 33 2 2 | 25 76 | 7525 | -0.051680 | | 3 1 1 1 | 11 34 2 2 | 34 77 | 7634 | 0.062074 | | 1 1 3 1 | 11 33 1 2 | 68 76 | 7568 | -0.086200 | | 1 1 3 1 | 14 33 1 2 | 71 76 | 7571 | -0.057106 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9672 Printed all single excitations greater than 0.193731 Printed all double excitations greater than 0.049680 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.5355 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.5420 % Double Excitation Contribution : 5.4580 % ||T1||/||T2|| : 4.1619 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 58 | | 0.277172 | | 1 3 | 2 1 | 59 | | 0.688527 | | 1 3 | 3 1 | 60 | | -0.606658 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 43 34 1 2 | 100 77 | 7700 | -0.048492 | | 1 1 3 1 | 9 35 1 2 | 66 78 | 7766 | 0.060288 | | 1 1 3 1 | 41 36 1 2 | 98 79 | 7898 | -0.060188 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9636 Printed all single excitations greater than 0.194465 Printed all double excitations greater than 0.046725 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.8198 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.9038 % Double Excitation Contribution : 5.0962 % ||T1||/||T2|| : 4.3154 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 2 1 | 59 | | 0.621278 | | 1 3 | 3 1 | 60 | | 0.737912 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 9 35 1 2 | 66 78 | 7766 | 0.050940 | | 1 1 3 1 | 18 36 1 2 | 75 79 | 7875 | 0.050886 | | 1 1 3 1 | 41 36 1 2 | 98 79 | 7898 | 0.073114 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9701 Printed all single excitations greater than 0.194837 Printed all double excitations greater than 0.045149 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= 0.423923 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.279659 7.609905 2 0.423978 11.537021 Converged root to diff. -0.000054 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -459.938938560162740 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.6099 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.8531 % Double Excitation Contribution : 6.1469 % ||T1||/||T2|| : 3.9075 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 58 | | 0.897479 | | 1 3 | 2 1 | 59 | | -0.247658 | | 1 3 | 4 1 | 61 | | 0.227410 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 33 2 2 | 25 76 | 7525 | -0.051613 | | 3 1 1 1 | 11 34 2 2 | 34 77 | 7634 | 0.061849 | | 1 1 3 1 | 11 33 1 2 | 68 76 | 7568 | -0.085891 | | 1 1 3 1 | 14 33 1 2 | 71 76 | 7571 | -0.056980 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9673 Printed all single excitations greater than 0.193756 Printed all double excitations greater than 0.049586 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.5370 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.5638 % Double Excitation Contribution : 5.4362 % ||T1||/||T2|| : 4.1707 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 58 | | 0.277116 | | 1 3 | 2 1 | 59 | | 0.688661 | | 1 3 | 3 1 | 60 | | -0.606709 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 43 34 1 2 | 100 77 | 7700 | -0.048303 | | 1 1 3 1 | 9 35 1 2 | 66 78 | 7766 | 0.060081 | | 1 1 3 1 | 41 36 1 2 | 98 79 | 7898 | -0.060024 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9637 Printed all single excitations greater than 0.194488 Printed all double excitations greater than 0.046631 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.279659 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.279896 7.616350 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.279896 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.279895 7.616343 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 -460.083020817081092 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.6163 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.9173 % Double Excitation Contribution : 6.0827 % ||T1||/||T2|| : 3.9294 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 58 | | 0.897925 | | 1 3 | 2 1 | 59 | | -0.247463 | | 1 3 | 4 1 | 61 | | 0.227355 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 33 2 2 | 25 76 | 7525 | -0.051422 | | 3 1 1 1 | 11 34 2 2 | 34 77 | 7634 | 0.061264 | | 1 1 3 1 | 11 33 1 2 | 68 76 | 7568 | -0.084987 | | 1 1 3 1 | 14 33 1 2 | 71 76 | 7571 | -0.056606 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9675 Printed all single excitations greater than 0.193822 Printed all double excitations greater than 0.049326 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 40100 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= 0.464884 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2595863160 7.0637029813 2 0.4040859403 10.9957377762 3 0.4631031049 12.6016765170 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -460.103329968674984 @@ 3 2 -459.958830344379351 @@ 3 3 -459.899813179783109 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.0637 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4790 % Double Excitation Contribution (+/-): 0.2466 % / 1.2744 % ||T1||/||T2|| : 8.0465 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 58 | | 0.891191 | | 1 3 | 2 1 | 59 | | -0.305182 | | 1 3 | 4 1 | 61 | | 0.261856 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 11 34 2 2 | 34 77 | (-) 7634 | -0.031945 | | 1 1 3 1 | 11 33 1 2 | 68 76 | (-) 7568 | 0.036656 | | 1 1 3 1 | 14 33 1 2 | 71 76 | (-) 7571 | 0.026560 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9793 Printed all single excitations greater than 0.198473 Printed all double excitations greater than 0.024666 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.9957 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5793 % Double Excitation Contribution (+/-): 0.3134 % / 1.1073 % ||T1||/||T2|| : 8.3300 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 58 | | 0.322852 | | 1 3 | 2 1 | 59 | | 0.654092 | | 1 3 | 3 1 | 60 | | -0.646853 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 34 1 1 | 2 34 | (-) 3302 | -0.004814 | | 3 1 1 1 | 17 19 1 2 | 17 62 | (-) 6117 | -0.004993 | | 3 1 1 1 | 18 19 1 2 | 18 62 | (-) 6118 | 0.005526 | | 3 1 1 1 | 6 20 1 2 | 6 63 | (-) 6206 | -0.007776 | | 3 1 1 1 | 7 20 1 2 | 7 63 | (-) 6207 | 0.007234 | | 3 1 1 1 | 3 33 2 2 | 26 76 | (-) 7526 | -0.005759 | | 3 1 1 1 | 11 34 1 2 | 11 77 | (-) 7611 | -0.019208 | | 3 1 1 1 | 12 34 1 2 | 12 77 | (-) 7612 | 0.006966 | | 3 1 1 1 | 14 34 1 2 | 14 77 | (-) 7614 | -0.007451 | | 3 1 1 1 | 11 34 2 2 | 34 77 | (-) 7634 | -0.019061 | | 3 1 1 1 | 12 34 2 2 | 35 77 | (-) 7635 | 0.005779 | | 3 1 1 1 | 14 34 2 2 | 37 77 | (-) 7637 | -0.008663 | | 3 1 1 1 | 1 35 1 2 | 1 78 | (-) 7701 | -0.010198 | | 3 1 1 1 | 2 35 1 2 | 2 78 | (-) 7702 | 0.013499 | | 3 1 1 1 | 3 35 1 2 | 3 78 | (-) 7703 | 0.017458 | | 3 1 1 1 | 6 35 1 2 | 6 78 | (-) 7706 | 0.006248 | | 3 1 1 1 | 7 35 1 2 | 7 78 | (-) 7707 | 0.009060 | | 3 1 1 1 | 20 35 2 2 | 43 78 | (-) 7743 | -0.018073 | | 3 1 1 1 | 21 35 2 2 | 44 78 | (-) 7744 | 0.008188 | | 3 1 1 1 | 23 35 2 2 | 46 78 | (-) 7746 | -0.008749 | | 3 1 1 1 | 9 36 2 2 | 32 79 | (+) 7832 | 0.017812 | | 3 1 1 1 | 9 36 2 2 | 32 79 | (-) 7832 | -0.009597 | | 3 1 1 1 | 10 36 2 2 | 33 79 | (+) 7833 | 0.013538 | | 3 1 1 1 | 10 36 2 2 | 33 79 | (-) 7833 | -0.005681 | | 3 1 1 1 | 11 36 2 2 | 34 79 | (-) 7834 | -0.005301 | | 3 1 1 1 | 12 36 2 2 | 35 79 | (-) 7835 | -0.007948 | | 3 1 1 1 | 14 36 2 2 | 37 79 | (-) 7837 | -0.008249 | | 3 1 1 1 | 1 37 1 2 | 1 80 | (-) 7901 | 0.008450 | | 3 1 1 1 | 3 37 1 2 | 3 80 | (-) 7903 | 0.004858 | | 3 1 1 1 | 5 40 2 2 | 28 83 | (+) 8228 | 0.005305 | | 3 1 1 1 | 5 40 2 2 | 28 83 | (-) 8228 | -0.007813 | | 4 1 2 1 | 1 32 1 1 | 47 32 | (+) 3147 | -0.007232 | | 4 1 2 1 | 11 34 1 2 | 57 77 | (-) 7657 | 0.015363 | | 4 1 2 1 | 2 35 1 2 | 48 78 | (-) 7748 | 0.005071 | | 4 1 2 1 | 7 38 1 2 | 53 81 | (-) 8053 | 0.006932 | | 4 1 2 1 | 8 38 1 2 | 54 81 | (+) 8054 | 0.006487 | | 4 1 2 1 | 8 38 1 2 | 54 81 | (-) 8054 | 0.013898 | | 4 1 2 1 | 9 38 1 2 | 55 81 | (+) 8055 | -0.006012 | | 4 1 2 1 | 9 38 1 2 | 55 81 | (-) 8055 | -0.013656 | | 4 1 2 1 | 11 38 1 2 | 57 81 | (-) 8057 | 0.005913 | | 1 1 3 1 | 20 2 1 1 | 77 2 | (-) 177 | 0.005299 | | 1 1 3 1 | 21 2 1 1 | 78 2 | (-) 178 | -0.005400 | | 1 1 3 1 | 12 32 1 1 | 69 32 | (-) 3169 | 0.005034 | | 1 1 3 1 | 13 32 1 1 | 70 32 | (+) 3170 | 0.004977 | | 1 1 3 1 | 13 32 1 1 | 70 32 | (-) 3170 | 0.011114 | | 1 1 3 1 | 14 32 1 1 | 71 32 | (+) 3171 | -0.004793 | | 1 1 3 1 | 14 32 1 1 | 71 32 | (-) 3171 | -0.010441 | | 1 1 3 1 | 21 33 1 1 | 78 33 | (-) 3278 | 0.008324 | | 1 1 3 1 | 9 36 1 1 | 66 36 | (-) 3566 | 0.006162 | | 1 1 3 1 | 10 36 1 1 | 67 36 | (-) 3567 | -0.005939 | | 1 1 3 1 | 16 18 1 2 | 73 61 | (-) 6073 | 0.006932 | | 1 1 3 1 | 17 18 1 2 | 74 61 | (+) 6074 | 0.006487 | | 1 1 3 1 | 17 18 1 2 | 74 61 | (-) 6074 | 0.013898 | | 1 1 3 1 | 18 18 1 2 | 75 61 | (+) 6075 | -0.006012 | | 1 1 3 1 | 18 18 1 2 | 75 61 | (-) 6075 | -0.013656 | | 1 1 3 1 | 25 19 1 2 | 82 62 | (-) 6182 | 0.008459 | | 1 1 3 1 | 11 33 1 2 | 68 76 | (-) 7568 | 0.011979 | | 1 1 3 1 | 13 33 1 2 | 70 76 | (-) 7570 | 0.015249 | | 1 1 3 1 | 14 33 1 2 | 71 76 | (-) 7571 | 0.008497 | | 1 1 3 1 | 17 33 1 2 | 74 76 | (-) 7574 | 0.005007 | | 1 1 3 1 | 2 34 1 2 | 59 77 | (-) 7659 | -0.008199 | | 1 1 3 1 | 3 34 1 2 | 60 77 | (-) 7660 | 0.009780 | | 1 1 3 1 | 4 34 1 2 | 61 77 | (-) 7661 | -0.006230 | | 1 1 3 1 | 43 34 1 2 | 100 77 | (+) 7700 | -0.016508 | | 1 1 3 1 | 43 34 1 2 | 100 77 | (-) 7700 | 0.022643 | | 1 1 3 1 | 9 35 1 2 | 66 78 | (-) 7766 | -0.018931 | | 1 1 3 1 | 10 35 1 2 | 67 78 | (-) 7767 | 0.007232 | | 1 1 3 1 | 12 35 1 2 | 69 78 | (-) 7769 | -0.008364 | | 1 1 3 1 | 14 35 1 2 | 71 78 | (-) 7771 | -0.005071 | | 1 1 3 1 | 15 35 1 2 | 72 78 | (-) 7772 | -0.004832 | | 1 1 3 1 | 32 35 1 2 | 89 78 | (-) 7789 | -0.012777 | | 1 1 3 1 | 35 35 1 2 | 92 78 | (-) 7792 | -0.009441 | | 1 1 3 1 | 36 35 1 2 | 93 78 | (-) 7793 | 0.006781 | | 1 1 3 1 | 18 36 1 2 | 75 79 | (-) 7875 | 0.018900 | | 1 1 3 1 | 21 36 1 2 | 78 79 | (-) 7878 | 0.008955 | | 1 1 3 1 | 23 36 1 2 | 80 79 | (-) 7880 | -0.004858 | | 1 1 3 1 | 41 36 1 2 | 98 79 | (-) 7898 | 0.016914 | | 1 1 3 1 | 43 36 1 2 | 100 79 | (-) 7900 | -0.007052 | | 1 1 3 1 | 7 37 1 2 | 64 80 | (+) 7964 | 0.009580 | | 1 1 3 1 | 8 37 1 2 | 65 80 | (+) 7965 | 0.010694 | | 1 1 3 1 | 9 37 1 2 | 66 80 | (+) 7966 | -0.007506 | | 1 1 3 1 | 40 38 1 2 | 97 81 | (-) 8097 | -0.004993 | | 1 1 3 1 | 41 38 1 2 | 98 81 | (-) 8098 | 0.005526 | | 1 1 3 1 | 5 39 1 2 | 62 82 | (-) 8162 | 0.006980 | | 1 1 3 1 | 30 39 1 2 | 87 82 | (+) 8187 | -0.004785 | | 1 1 3 1 | 5 41 1 2 | 62 84 | (+) 8362 | -0.004874 | | 1 1 3 1 | 35 42 1 2 | 92 85 | (-) 8492 | -0.006177 | | 3 2 1 2 | 1 1 2 1 | 24 87 | (-) 8624 | 0.006482 | | 3 2 1 2 | 2 1 2 1 | 25 87 | (+) 8625 | 0.007132 | | 3 2 1 2 | 2 1 2 1 | 25 87 | (-) 8625 | -0.006762 | | 3 2 1 2 | 3 1 2 1 | 26 87 | (+) 8626 | -0.004976 | | 3 2 1 2 | 4 1 2 1 | 27 87 | (-) 8627 | 0.004779 | | 3 2 1 2 | 14 2 1 1 | 14 88 | (-) 8714 | 0.007776 | | 3 2 1 2 | 15 2 1 1 | 15 88 | (-) 8715 | -0.007234 | | 3 2 1 2 | 20 5 1 1 | 20 91 | (-) 9020 | 0.005070 | | 1 2 3 2 | 11 1 1 1 | 68 87 | (-) 8668 | 0.006152 | | 1 2 3 2 | 34 1 1 1 | 91 87 | (-) 8691 | 0.004990 | | 4 2 1 1 | 11 2 2 1 | 22 2 | (-) 13290 | -0.005913 | | 3 2 2 1 | 6 18 1 2 | 28 41 | (-) 15948 | -0.005071 | | 3 2 2 1 | 7 18 1 2 | 29 41 | (-) 15949 | 0.004858 | | 2 2 3 1 | 3 1 1 1 | 48 1 | (-) 13248 | 0.006230 | | 2 2 3 1 | 4 1 1 1 | 49 1 | (-) 13249 | -0.006781 | | 2 2 3 1 | 1 11 1 2 | 46 34 | (+) 15490 | -0.009773 | | 4 1 1 2 | 8 26 2 1 | 19 72 | (+) 18047 | -0.007017 | | 4 1 1 2 | 9 26 2 1 | 20 72 | (+) 18048 | -0.005132 | | 4 1 1 2 | 10 26 2 1 | 21 72 | (+) 18049 | 0.005559 | | 4 1 1 2 | 5 29 2 1 | 16 75 | (-) 18248 | -0.005071 | | 4 1 1 2 | 6 29 2 1 | 17 75 | (-) 18249 | 0.004858 | | 3 1 2 2 | 15 21 1 1 | 37 67 | (-) 17725 | -0.008474 | | 3 1 2 2 | 12 22 1 1 | 34 68 | (-) 17790 | -0.008600 | | 3 1 2 2 | 1 23 1 1 | 23 69 | (+) 17847 | 0.005303 | | 3 1 2 2 | 2 23 1 1 | 24 69 | (+) 17848 | 0.006550 | | 3 1 2 2 | 9 23 1 1 | 31 69 | (+) 17855 | 0.005032 | | 3 1 2 2 | 1 26 1 1 | 23 72 | (-) 18051 | 0.005053 | | 2 1 3 2 | 14 21 1 1 | 59 67 | (+) 17747 | -0.015810 | | 2 1 3 2 | 15 21 1 1 | 60 67 | (+) 17748 | -0.008871 | | 2 1 3 2 | 16 21 1 1 | 61 67 | (+) 17749 | 0.007597 | | 2 1 3 2 | 18 21 1 1 | 63 67 | (+) 17751 | -0.009773 | | 2 1 3 2 | 18 21 1 1 | 63 67 | (-) 17751 | 0.010078 | | 2 1 3 2 | 19 21 1 1 | 64 67 | (+) 17752 | 0.005963 | | 2 1 3 2 | 23 22 1 1 | 68 68 | (+) 17824 | -0.006800 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9803 Printed all single excitations greater than 0.198574 Printed all double excitations greater than 0.004768 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.6017 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4790 % Double Excitation Contribution (+/-): 0.3288 % / 1.1922 % ||T1||/||T2|| : 8.0464 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 2 1 | 59 | | 0.655255 | | 1 3 | 3 1 | 60 | | 0.723899 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 11 33 1 2 | 68 76 | (-) 7568 | 0.027075 | | 1 1 3 1 | 9 35 1 2 | 66 78 | (-) 7766 | -0.029458 | | 1 1 3 1 | 18 36 1 2 | 75 79 | (-) 7875 | -0.025665 | | 1 1 3 1 | 41 36 1 2 | 98 79 | (-) 7898 | -0.027422 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9780 Printed all single excitations greater than 0.198473 Printed all double excitations greater than 0.024666 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= 0.463103 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.259585 7.063679 2 0.404084 10.995685 3 0.463101 12.601625 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 -459.899815071754801 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.0637 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4790 % Double Excitation Contribution (+/-): 0.2466 % / 1.2744 % ||T1||/||T2|| : 8.0465 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 58 | | 0.891195 | | 1 3 | 2 1 | 59 | | -0.305173 | | 1 3 | 4 1 | 61 | | 0.261857 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 11 34 2 2 | 34 77 | (-) 7634 | -0.031945 | | 1 1 3 1 | 11 33 1 2 | 68 76 | (-) 7568 | 0.036657 | | 1 1 3 1 | 14 33 1 2 | 71 76 | (-) 7571 | 0.026560 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9793 Printed all single excitations greater than 0.198473 Printed all double excitations greater than 0.024666 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.9957 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5793 % Double Excitation Contribution (+/-): 0.3134 % / 1.1073 % ||T1||/||T2|| : 8.3300 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 58 | | 0.322840 | | 1 3 | 2 1 | 59 | | 0.654102 | | 1 3 | 3 1 | 60 | | -0.646847 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 34 1 1 | 2 34 | (-) 3302 | -0.004814 | | 3 1 1 1 | 17 19 1 2 | 17 62 | (-) 6117 | -0.004993 | | 3 1 1 1 | 18 19 1 2 | 18 62 | (-) 6118 | 0.005526 | | 3 1 1 1 | 6 20 1 2 | 6 63 | (-) 6206 | -0.007776 | | 3 1 1 1 | 7 20 1 2 | 7 63 | (-) 6207 | 0.007234 | | 3 1 1 1 | 3 33 2 2 | 26 76 | (-) 7526 | -0.005759 | | 3 1 1 1 | 11 34 1 2 | 11 77 | (-) 7611 | -0.019208 | | 3 1 1 1 | 12 34 1 2 | 12 77 | (-) 7612 | 0.006966 | | 3 1 1 1 | 14 34 1 2 | 14 77 | (-) 7614 | -0.007451 | | 3 1 1 1 | 11 34 2 2 | 34 77 | (-) 7634 | -0.019061 | | 3 1 1 1 | 12 34 2 2 | 35 77 | (-) 7635 | 0.005779 | | 3 1 1 1 | 14 34 2 2 | 37 77 | (-) 7637 | -0.008663 | | 3 1 1 1 | 1 35 1 2 | 1 78 | (-) 7701 | -0.010198 | | 3 1 1 1 | 2 35 1 2 | 2 78 | (-) 7702 | 0.013500 | | 3 1 1 1 | 3 35 1 2 | 3 78 | (-) 7703 | 0.017458 | | 3 1 1 1 | 6 35 1 2 | 6 78 | (-) 7706 | 0.006248 | | 3 1 1 1 | 7 35 1 2 | 7 78 | (-) 7707 | 0.009061 | | 3 1 1 1 | 20 35 2 2 | 43 78 | (-) 7743 | -0.018073 | | 3 1 1 1 | 21 35 2 2 | 44 78 | (-) 7744 | 0.008188 | | 3 1 1 1 | 23 35 2 2 | 46 78 | (-) 7746 | -0.008749 | | 3 1 1 1 | 9 36 2 2 | 32 79 | (+) 7832 | 0.017812 | | 3 1 1 1 | 9 36 2 2 | 32 79 | (-) 7832 | -0.009597 | | 3 1 1 1 | 10 36 2 2 | 33 79 | (+) 7833 | 0.013538 | | 3 1 1 1 | 10 36 2 2 | 33 79 | (-) 7833 | -0.005681 | | 3 1 1 1 | 11 36 2 2 | 34 79 | (-) 7834 | -0.005300 | | 3 1 1 1 | 12 36 2 2 | 35 79 | (-) 7835 | -0.007948 | | 3 1 1 1 | 14 36 2 2 | 37 79 | (-) 7837 | -0.008249 | | 3 1 1 1 | 1 37 1 2 | 1 80 | (-) 7901 | 0.008450 | | 3 1 1 1 | 3 37 1 2 | 3 80 | (-) 7903 | 0.004858 | | 3 1 1 1 | 5 40 2 2 | 28 83 | (+) 8228 | 0.005305 | | 3 1 1 1 | 5 40 2 2 | 28 83 | (-) 8228 | -0.007813 | | 4 1 2 1 | 1 32 1 1 | 47 32 | (+) 3147 | -0.007232 | | 4 1 2 1 | 11 34 1 2 | 57 77 | (-) 7657 | 0.015363 | | 4 1 2 1 | 2 35 1 2 | 48 78 | (-) 7748 | 0.005071 | | 4 1 2 1 | 7 38 1 2 | 53 81 | (-) 8053 | 0.006932 | | 4 1 2 1 | 8 38 1 2 | 54 81 | (+) 8054 | 0.006487 | | 4 1 2 1 | 8 38 1 2 | 54 81 | (-) 8054 | 0.013899 | | 4 1 2 1 | 9 38 1 2 | 55 81 | (+) 8055 | -0.006012 | | 4 1 2 1 | 9 38 1 2 | 55 81 | (-) 8055 | -0.013656 | | 4 1 2 1 | 11 38 1 2 | 57 81 | (-) 8057 | 0.005913 | | 1 1 3 1 | 20 2 1 1 | 77 2 | (-) 177 | 0.005299 | | 1 1 3 1 | 21 2 1 1 | 78 2 | (-) 178 | -0.005400 | | 1 1 3 1 | 12 32 1 1 | 69 32 | (-) 3169 | 0.005034 | | 1 1 3 1 | 13 32 1 1 | 70 32 | (+) 3170 | 0.004978 | | 1 1 3 1 | 13 32 1 1 | 70 32 | (-) 3170 | 0.011115 | | 1 1 3 1 | 14 32 1 1 | 71 32 | (+) 3171 | -0.004793 | | 1 1 3 1 | 14 32 1 1 | 71 32 | (-) 3171 | -0.010441 | | 1 1 3 1 | 21 33 1 1 | 78 33 | (-) 3278 | 0.008324 | | 1 1 3 1 | 9 36 1 1 | 66 36 | (-) 3566 | 0.006162 | | 1 1 3 1 | 10 36 1 1 | 67 36 | (-) 3567 | -0.005939 | | 1 1 3 1 | 16 18 1 2 | 73 61 | (-) 6073 | 0.006932 | | 1 1 3 1 | 17 18 1 2 | 74 61 | (+) 6074 | 0.006487 | | 1 1 3 1 | 17 18 1 2 | 74 61 | (-) 6074 | 0.013899 | | 1 1 3 1 | 18 18 1 2 | 75 61 | (+) 6075 | -0.006012 | | 1 1 3 1 | 18 18 1 2 | 75 61 | (-) 6075 | -0.013656 | | 1 1 3 1 | 25 19 1 2 | 82 62 | (-) 6182 | 0.008459 | | 1 1 3 1 | 11 33 1 2 | 68 76 | (-) 7568 | 0.011979 | | 1 1 3 1 | 13 33 1 2 | 70 76 | (-) 7570 | 0.015248 | | 1 1 3 1 | 14 33 1 2 | 71 76 | (-) 7571 | 0.008497 | | 1 1 3 1 | 17 33 1 2 | 74 76 | (-) 7574 | 0.005006 | | 1 1 3 1 | 2 34 1 2 | 59 77 | (-) 7659 | -0.008199 | | 1 1 3 1 | 3 34 1 2 | 60 77 | (-) 7660 | 0.009780 | | 1 1 3 1 | 4 34 1 2 | 61 77 | (-) 7661 | -0.006230 | | 1 1 3 1 | 43 34 1 2 | 100 77 | (+) 7700 | -0.016508 | | 1 1 3 1 | 43 34 1 2 | 100 77 | (-) 7700 | 0.022644 | | 1 1 3 1 | 9 35 1 2 | 66 78 | (-) 7766 | -0.018931 | | 1 1 3 1 | 10 35 1 2 | 67 78 | (-) 7767 | 0.007232 | | 1 1 3 1 | 12 35 1 2 | 69 78 | (-) 7769 | -0.008364 | | 1 1 3 1 | 14 35 1 2 | 71 78 | (-) 7771 | -0.005071 | | 1 1 3 1 | 15 35 1 2 | 72 78 | (-) 7772 | -0.004832 | | 1 1 3 1 | 32 35 1 2 | 89 78 | (-) 7789 | -0.012776 | | 1 1 3 1 | 35 35 1 2 | 92 78 | (-) 7792 | -0.009441 | | 1 1 3 1 | 36 35 1 2 | 93 78 | (-) 7793 | 0.006781 | | 1 1 3 1 | 18 36 1 2 | 75 79 | (-) 7875 | 0.018900 | | 1 1 3 1 | 21 36 1 2 | 78 79 | (-) 7878 | 0.008954 | | 1 1 3 1 | 23 36 1 2 | 80 79 | (-) 7880 | -0.004858 | | 1 1 3 1 | 41 36 1 2 | 98 79 | (-) 7898 | 0.016913 | | 1 1 3 1 | 43 36 1 2 | 100 79 | (-) 7900 | -0.007052 | | 1 1 3 1 | 7 37 1 2 | 64 80 | (+) 7964 | 0.009580 | | 1 1 3 1 | 8 37 1 2 | 65 80 | (+) 7965 | 0.010694 | | 1 1 3 1 | 9 37 1 2 | 66 80 | (+) 7966 | -0.007506 | | 1 1 3 1 | 40 38 1 2 | 97 81 | (-) 8097 | -0.004993 | | 1 1 3 1 | 41 38 1 2 | 98 81 | (-) 8098 | 0.005526 | | 1 1 3 1 | 5 39 1 2 | 62 82 | (-) 8162 | 0.006980 | | 1 1 3 1 | 30 39 1 2 | 87 82 | (+) 8187 | -0.004785 | | 1 1 3 1 | 5 41 1 2 | 62 84 | (+) 8362 | -0.004874 | | 1 1 3 1 | 35 42 1 2 | 92 85 | (-) 8492 | -0.006177 | | 3 2 1 2 | 1 1 2 1 | 24 87 | (-) 8624 | 0.006482 | | 3 2 1 2 | 2 1 2 1 | 25 87 | (+) 8625 | 0.007132 | | 3 2 1 2 | 2 1 2 1 | 25 87 | (-) 8625 | -0.006762 | | 3 2 1 2 | 3 1 2 1 | 26 87 | (+) 8626 | -0.004976 | | 3 2 1 2 | 4 1 2 1 | 27 87 | (-) 8627 | 0.004779 | | 3 2 1 2 | 14 2 1 1 | 14 88 | (-) 8714 | 0.007776 | | 3 2 1 2 | 15 2 1 1 | 15 88 | (-) 8715 | -0.007234 | | 3 2 1 2 | 20 5 1 1 | 20 91 | (-) 9020 | 0.005070 | | 1 2 3 2 | 11 1 1 1 | 68 87 | (-) 8668 | 0.006152 | | 1 2 3 2 | 34 1 1 1 | 91 87 | (-) 8691 | 0.004990 | | 4 2 1 1 | 11 2 2 1 | 22 2 | (-) 13290 | -0.005913 | | 3 2 2 1 | 6 18 1 2 | 28 41 | (-) 15948 | -0.005071 | | 3 2 2 1 | 7 18 1 2 | 29 41 | (-) 15949 | 0.004858 | | 2 2 3 1 | 3 1 1 1 | 48 1 | (-) 13248 | 0.006230 | | 2 2 3 1 | 4 1 1 1 | 49 1 | (-) 13249 | -0.006781 | | 2 2 3 1 | 1 11 1 2 | 46 34 | (+) 15490 | -0.009772 | | 4 1 1 2 | 8 26 2 1 | 19 72 | (+) 18047 | -0.007017 | | 4 1 1 2 | 9 26 2 1 | 20 72 | (+) 18048 | -0.005132 | | 4 1 1 2 | 10 26 2 1 | 21 72 | (+) 18049 | 0.005559 | | 4 1 1 2 | 5 29 2 1 | 16 75 | (-) 18248 | -0.005071 | | 4 1 1 2 | 6 29 2 1 | 17 75 | (-) 18249 | 0.004858 | | 3 1 2 2 | 15 21 1 1 | 37 67 | (-) 17725 | -0.008474 | | 3 1 2 2 | 12 22 1 1 | 34 68 | (-) 17790 | -0.008600 | | 3 1 2 2 | 1 23 1 1 | 23 69 | (+) 17847 | 0.005303 | | 3 1 2 2 | 2 23 1 1 | 24 69 | (+) 17848 | 0.006550 | | 3 1 2 2 | 9 23 1 1 | 31 69 | (+) 17855 | 0.005032 | | 3 1 2 2 | 1 26 1 1 | 23 72 | (-) 18051 | 0.005053 | | 2 1 3 2 | 14 21 1 1 | 59 67 | (+) 17747 | -0.015810 | | 2 1 3 2 | 15 21 1 1 | 60 67 | (+) 17748 | -0.008871 | | 2 1 3 2 | 16 21 1 1 | 61 67 | (+) 17749 | 0.007596 | | 2 1 3 2 | 18 21 1 1 | 63 67 | (+) 17751 | -0.009772 | | 2 1 3 2 | 18 21 1 1 | 63 67 | (-) 17751 | 0.010078 | | 2 1 3 2 | 19 21 1 1 | 64 67 | (+) 17752 | 0.005963 | | 2 1 3 2 | 23 22 1 1 | 68 68 | (+) 17824 | -0.006800 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9803 Printed all single excitations greater than 0.198574 Printed all double excitations greater than 0.004768 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.6016 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4790 % Double Excitation Contribution (+/-): 0.3288 % / 1.1922 % ||T1||/||T2|| : 8.0465 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 2 1 | 59 | | 0.655245 | | 1 3 | 3 1 | 60 | | 0.723909 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 11 33 1 2 | 68 76 | (-) 7568 | 0.027074 | | 1 1 3 1 | 9 35 1 2 | 66 78 | (-) 7766 | -0.029457 | | 1 1 3 1 | 18 36 1 2 | 75 79 | (-) 7875 | -0.025665 | | 1 1 3 1 | 41 36 1 2 | 98 79 | (-) 7898 | -0.027422 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9780 Printed all single excitations greater than 0.198473 Printed all double excitations greater than 0.024666 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= 0.404084 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.259665 7.065848 2 0.404132 10.996980 Converged root to diff. -0.000048 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -459.958784692624363 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.0658 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4864 % Double Excitation Contribution (+/-): 0.2452 % / 1.2684 % ||T1||/||T2|| : 8.0664 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 58 | | 0.891292 | | 1 3 | 2 1 | 59 | | -0.305086 | | 1 3 | 4 1 | 61 | | 0.261809 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 11 34 2 2 | 34 77 | (-) 7634 | -0.031798 | | 1 1 3 1 | 11 33 1 2 | 68 76 | (-) 7568 | 0.036484 | | 1 1 3 1 | 14 33 1 2 | 71 76 | (-) 7571 | 0.026489 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9793 Printed all single excitations greater than 0.198481 Printed all double excitations greater than 0.024606 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.9970 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5871 % Double Excitation Contribution (+/-): 0.3112 % / 1.1017 % ||T1||/||T2|| : 8.3532 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 58 | | 0.322772 | | 1 3 | 2 1 | 59 | | 0.654191 | | 1 3 | 3 1 | 60 | | -0.646855 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 34 1 1 | 2 34 | (-) 3302 | -0.004813 | | 3 1 1 1 | 17 19 1 2 | 17 62 | (-) 6117 | -0.004982 | | 3 1 1 1 | 18 19 1 2 | 18 62 | (-) 6118 | 0.005515 | | 3 1 1 1 | 6 20 1 2 | 6 63 | (-) 6206 | -0.007774 | | 3 1 1 1 | 7 20 1 2 | 7 63 | (-) 6207 | 0.007232 | | 3 1 1 1 | 3 33 2 2 | 26 76 | (-) 7526 | -0.005745 | | 3 1 1 1 | 11 34 1 2 | 11 77 | (-) 7611 | -0.019071 | | 3 1 1 1 | 12 34 1 2 | 12 77 | (-) 7612 | 0.006919 | | 3 1 1 1 | 14 34 1 2 | 14 77 | (-) 7614 | -0.007439 | | 3 1 1 1 | 11 34 2 2 | 34 77 | (-) 7634 | -0.018937 | | 3 1 1 1 | 12 34 2 2 | 35 77 | (-) 7635 | 0.005741 | | 3 1 1 1 | 14 34 2 2 | 37 77 | (-) 7637 | -0.008651 | | 3 1 1 1 | 1 35 1 2 | 1 78 | (-) 7701 | -0.010161 | | 3 1 1 1 | 2 35 1 2 | 2 78 | (-) 7702 | 0.013446 | | 3 1 1 1 | 3 35 1 2 | 3 78 | (-) 7703 | 0.017413 | | 3 1 1 1 | 6 35 1 2 | 6 78 | (-) 7706 | 0.006242 | | 3 1 1 1 | 7 35 1 2 | 7 78 | (-) 7707 | 0.009056 | | 3 1 1 1 | 20 35 2 2 | 43 78 | (-) 7743 | -0.017978 | | 3 1 1 1 | 21 35 2 2 | 44 78 | (-) 7744 | 0.008145 | | 3 1 1 1 | 23 35 2 2 | 46 78 | (-) 7746 | -0.008741 | | 3 1 1 1 | 9 36 2 2 | 32 79 | (+) 7832 | 0.017713 | | 3 1 1 1 | 9 36 2 2 | 32 79 | (-) 7832 | -0.009557 | | 3 1 1 1 | 10 36 2 2 | 33 79 | (+) 7833 | 0.013467 | | 3 1 1 1 | 10 36 2 2 | 33 79 | (-) 7833 | -0.005657 | | 3 1 1 1 | 11 36 2 2 | 34 79 | (-) 7834 | -0.005277 | | 3 1 1 1 | 12 36 2 2 | 35 79 | (-) 7835 | -0.007930 | | 3 1 1 1 | 14 36 2 2 | 37 79 | (-) 7837 | -0.008233 | | 3 1 1 1 | 16 36 2 2 | 39 79 | (-) 7839 | -0.004755 | | 3 1 1 1 | 1 37 1 2 | 1 80 | (-) 7901 | 0.008444 | | 3 1 1 1 | 3 37 1 2 | 3 80 | (-) 7903 | 0.004855 | | 3 1 1 1 | 5 40 2 2 | 28 83 | (+) 8228 | 0.005277 | | 3 1 1 1 | 5 40 2 2 | 28 83 | (-) 8228 | -0.007797 | | 4 1 2 1 | 1 32 1 1 | 47 32 | (+) 3147 | -0.007212 | | 4 1 2 1 | 11 34 1 2 | 57 77 | (-) 7657 | 0.015337 | | 4 1 2 1 | 2 35 1 2 | 48 78 | (-) 7748 | 0.005068 | | 4 1 2 1 | 7 38 1 2 | 53 81 | (-) 8053 | 0.006916 | | 4 1 2 1 | 8 38 1 2 | 54 81 | (+) 8054 | 0.006481 | | 4 1 2 1 | 8 38 1 2 | 54 81 | (-) 8054 | 0.013881 | | 4 1 2 1 | 9 38 1 2 | 55 81 | (+) 8055 | -0.006004 | | 4 1 2 1 | 9 38 1 2 | 55 81 | (-) 8055 | -0.013638 | | 4 1 2 1 | 11 38 1 2 | 57 81 | (-) 8057 | 0.005907 | | 1 1 3 1 | 20 2 1 1 | 77 2 | (-) 177 | 0.005288 | | 1 1 3 1 | 21 2 1 1 | 78 2 | (-) 178 | -0.005390 | | 1 1 3 1 | 12 32 1 1 | 69 32 | (-) 3169 | 0.005021 | | 1 1 3 1 | 13 32 1 1 | 70 32 | (+) 3170 | 0.004974 | | 1 1 3 1 | 13 32 1 1 | 70 32 | (-) 3170 | 0.011103 | | 1 1 3 1 | 14 32 1 1 | 71 32 | (+) 3171 | -0.004788 | | 1 1 3 1 | 14 32 1 1 | 71 32 | (-) 3171 | -0.010426 | | 1 1 3 1 | 21 33 1 1 | 78 33 | (-) 3278 | 0.008304 | | 1 1 3 1 | 9 36 1 1 | 66 36 | (-) 3566 | 0.006162 | | 1 1 3 1 | 10 36 1 1 | 67 36 | (-) 3567 | -0.005937 | | 1 1 3 1 | 16 18 1 2 | 73 61 | (-) 6073 | 0.006916 | | 1 1 3 1 | 17 18 1 2 | 74 61 | (+) 6074 | 0.006481 | | 1 1 3 1 | 17 18 1 2 | 74 61 | (-) 6074 | 0.013881 | | 1 1 3 1 | 18 18 1 2 | 75 61 | (+) 6075 | -0.006004 | | 1 1 3 1 | 18 18 1 2 | 75 61 | (-) 6075 | -0.013638 | | 1 1 3 1 | 25 19 1 2 | 82 62 | (-) 6182 | 0.008436 | | 1 1 3 1 | 11 33 1 2 | 68 76 | (-) 7568 | 0.011873 | | 1 1 3 1 | 13 33 1 2 | 70 76 | (-) 7570 | 0.015169 | | 1 1 3 1 | 14 33 1 2 | 71 76 | (-) 7571 | 0.008452 | | 1 1 3 1 | 17 33 1 2 | 74 76 | (-) 7574 | 0.004997 | | 1 1 3 1 | 2 34 1 2 | 59 77 | (-) 7659 | -0.008180 | | 1 1 3 1 | 3 34 1 2 | 60 77 | (-) 7660 | 0.009771 | | 1 1 3 1 | 4 34 1 2 | 61 77 | (-) 7661 | -0.006220 | | 1 1 3 1 | 43 34 1 2 | 100 77 | (+) 7700 | -0.016407 | | 1 1 3 1 | 43 34 1 2 | 100 77 | (-) 7700 | 0.022538 | | 1 1 3 1 | 9 35 1 2 | 66 78 | (-) 7766 | -0.018855 | | 1 1 3 1 | 10 35 1 2 | 67 78 | (-) 7767 | 0.007198 | | 1 1 3 1 | 12 35 1 2 | 69 78 | (-) 7769 | -0.008361 | | 1 1 3 1 | 14 35 1 2 | 71 78 | (-) 7771 | -0.005068 | | 1 1 3 1 | 15 35 1 2 | 72 78 | (-) 7772 | -0.004827 | | 1 1 3 1 | 32 35 1 2 | 89 78 | (-) 7789 | -0.012747 | | 1 1 3 1 | 35 35 1 2 | 92 78 | (-) 7792 | -0.009429 | | 1 1 3 1 | 36 35 1 2 | 93 78 | (-) 7793 | 0.006771 | | 1 1 3 1 | 18 36 1 2 | 75 79 | (-) 7875 | 0.018822 | | 1 1 3 1 | 21 36 1 2 | 78 79 | (-) 7878 | 0.008945 | | 1 1 3 1 | 23 36 1 2 | 80 79 | (-) 7880 | -0.004855 | | 1 1 3 1 | 41 36 1 2 | 98 79 | (-) 7898 | 0.016857 | | 1 1 3 1 | 43 36 1 2 | 100 79 | (-) 7900 | -0.007037 | | 1 1 3 1 | 7 37 1 2 | 64 80 | (+) 7964 | 0.009536 | | 1 1 3 1 | 8 37 1 2 | 65 80 | (+) 7965 | 0.010659 | | 1 1 3 1 | 9 37 1 2 | 66 80 | (+) 7966 | -0.007487 | | 1 1 3 1 | 40 38 1 2 | 97 81 | (-) 8097 | -0.004982 | | 1 1 3 1 | 41 38 1 2 | 98 81 | (-) 8098 | 0.005515 | | 1 1 3 1 | 5 39 1 2 | 62 82 | (-) 8162 | 0.006962 | | 1 1 3 1 | 30 39 1 2 | 87 82 | (+) 8187 | -0.004782 | | 1 1 3 1 | 5 41 1 2 | 62 84 | (+) 8362 | -0.004865 | | 1 1 3 1 | 35 42 1 2 | 92 85 | (-) 8492 | -0.006168 | | 3 2 1 2 | 1 1 2 1 | 24 87 | (-) 8624 | 0.006470 | | 3 2 1 2 | 2 1 2 1 | 25 87 | (+) 8625 | 0.007123 | | 3 2 1 2 | 2 1 2 1 | 25 87 | (-) 8625 | -0.006754 | | 3 2 1 2 | 3 1 2 1 | 26 87 | (+) 8626 | -0.004967 | | 3 2 1 2 | 4 1 2 1 | 27 87 | (-) 8627 | 0.004774 | | 3 2 1 2 | 14 2 1 1 | 14 88 | (-) 8714 | 0.007774 | | 3 2 1 2 | 15 2 1 1 | 15 88 | (-) 8715 | -0.007232 | | 3 2 1 2 | 20 5 1 1 | 20 91 | (-) 9020 | 0.005068 | | 1 2 3 2 | 11 1 1 1 | 68 87 | (-) 8668 | 0.006141 | | 1 2 3 2 | 34 1 1 1 | 91 87 | (-) 8691 | 0.004981 | | 4 2 1 1 | 11 2 2 1 | 22 2 | (-) 13290 | -0.005907 | | 3 2 2 1 | 6 18 1 2 | 28 41 | (-) 15948 | -0.005068 | | 3 2 2 1 | 7 18 1 2 | 29 41 | (-) 15949 | 0.004855 | | 2 2 3 1 | 3 1 1 1 | 48 1 | (-) 13248 | 0.006220 | | 2 2 3 1 | 4 1 1 1 | 49 1 | (-) 13249 | -0.006771 | | 2 2 3 1 | 1 11 1 2 | 46 34 | (+) 15490 | -0.009745 | | 4 1 1 2 | 8 26 2 1 | 19 72 | (+) 18047 | -0.007005 | | 4 1 1 2 | 9 26 2 1 | 20 72 | (+) 18048 | -0.005128 | | 4 1 1 2 | 10 26 2 1 | 21 72 | (+) 18049 | 0.005553 | | 4 1 1 2 | 5 29 2 1 | 16 75 | (-) 18248 | -0.005068 | | 4 1 1 2 | 6 29 2 1 | 17 75 | (-) 18249 | 0.004855 | | 3 1 2 2 | 15 21 1 1 | 37 67 | (-) 17725 | -0.008452 | | 3 1 2 2 | 12 22 1 1 | 34 68 | (-) 17790 | -0.008579 | | 3 1 2 2 | 1 23 1 1 | 23 69 | (+) 17847 | 0.005262 | | 3 1 2 2 | 2 23 1 1 | 24 69 | (+) 17848 | 0.006513 | | 3 1 2 2 | 9 23 1 1 | 31 69 | (+) 17855 | 0.005021 | | 3 1 2 2 | 1 26 1 1 | 23 72 | (-) 18051 | 0.005047 | | 2 1 3 2 | 14 21 1 1 | 59 67 | (+) 17747 | -0.015680 | | 2 1 3 2 | 15 21 1 1 | 60 67 | (+) 17748 | -0.008812 | | 2 1 3 2 | 16 21 1 1 | 61 67 | (+) 17749 | 0.007558 | | 2 1 3 2 | 18 21 1 1 | 63 67 | (+) 17751 | -0.009745 | | 2 1 3 2 | 18 21 1 1 | 63 67 | (-) 17751 | 0.010053 | | 2 1 3 2 | 19 21 1 1 | 64 67 | (+) 17752 | 0.005948 | | 2 1 3 2 | 23 22 1 1 | 68 68 | (+) 17824 | -0.006779 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9803 Printed all single excitations greater than 0.198582 Printed all double excitations greater than 0.004755 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.259665 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.259851 7.070918 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.259851 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.259852 7.070920 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 -460.103064763384509 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.0709 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5028 % Double Excitation Contribution (+/-): 0.2423 % / 1.2550 % ||T1||/||T2|| : 8.1111 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 58 | | 0.891480 | | 1 3 | 2 1 | 59 | | -0.304945 | | 1 3 | 4 1 | 61 | | 0.261735 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 11 34 2 2 | 34 77 | (-) 7634 | -0.031483 | | 1 1 3 1 | 11 33 1 2 | 68 76 | (-) 7568 | 0.036075 | | 1 1 3 1 | 14 33 1 2 | 71 76 | (-) 7571 | 0.026314 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9794 Printed all single excitations greater than 0.198497 Printed all double excitations greater than 0.024472 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 19044 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= 0.546935 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5060426672 13.7701214425 2 0.5088630850 13.8468689151 3 0.5457843405 14.8515473849 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -459.856873617558563 @@ 4 2 -459.854053199748023 @@ 4 3 -459.817131944218772 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.7701 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.9365 % Double Excitation Contribution : 5.0635 % ||T1||/||T2|| : 4.3300 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 46 | | 0.676855 | | 3 2 | 1 1 | 23 | | 0.676855 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 11 2 2 2 | 22 45 | 13014 | 0.054713 | | 2 1 3 1 | 22 1 1 2 | 67 44 | 12991 | 0.063179 | | 3 2 2 2 | 21 3 1 1 | 43 89 | 16027 | 0.054713 | | 2 2 3 2 | 21 3 1 1 | 66 89 | 16050 | 0.063179 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9645 Printed all single excitations greater than 0.194871 Printed all double excitations greater than 0.045005 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.8469 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.1220 % Double Excitation Contribution : 4.8780 % ||T1||/||T2|| : 4.4159 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 46 | | 0.671601 | | 3 2 | 1 1 | 23 | | -0.671601 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 11 2 2 2 | 22 45 | 13014 | -0.051757 | | 2 1 3 1 | 22 1 1 2 | 67 44 | 12991 | -0.051757 | | 3 2 2 2 | 21 3 1 1 | 43 89 | 16027 | 0.051757 | | 2 2 3 2 | 21 3 1 1 | 66 89 | 16050 | 0.051757 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9554 Printed all single excitations greater than 0.195061 Printed all double excitations greater than 0.044172 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.8515 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.2187 % Double Excitation Contribution : 4.7813 % ||T1||/||T2|| : 4.4626 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 2 1 | 47 | | -0.667455 | | 3 2 | 2 1 | 24 | | 0.667456 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 2 2 1 | 25 2 | 125 | 0.010588 | | 3 2 1 1 | 5 2 2 1 | 28 2 | 128 | 0.011107 | | 3 2 1 1 | 2 2 1 2 | 2 25 | 2402 | -0.010588 | | 3 2 1 1 | 2 5 1 2 | 2 28 | 2702 | -0.011107 | | 4 2 2 1 | 1 2 1 1 | 47 2 | 147 | -0.013757 | | 4 2 2 1 | 2 2 1 1 | 48 2 | 148 | 0.016841 | | 4 2 2 1 | 4 2 1 1 | 50 2 | 150 | -0.009068 | | 4 2 2 1 | 5 2 1 1 | 51 2 | 151 | -0.035941 | | 4 2 2 1 | 6 2 1 1 | 52 2 | 152 | 0.014039 | | 4 2 2 1 | 10 2 1 1 | 56 2 | 156 | -0.017053 | | 4 2 2 1 | 5 2 1 2 | 51 25 | 2451 | 0.011866 | | 4 2 2 1 | 11 2 1 2 | 57 25 | 2457 | 0.019511 | | 4 2 2 1 | 1 3 1 2 | 47 26 | 2547 | -0.008820 | | 1 2 3 1 | 33 2 1 1 | 90 2 | 190 | 0.035941 | | 1 2 3 1 | 34 2 1 1 | 91 2 | 191 | -0.017053 | | 1 2 3 1 | 33 2 1 2 | 90 25 | 2490 | -0.011866 | | 1 2 3 1 | 35 2 1 2 | 92 25 | 2492 | -0.019511 | | 3 1 1 2 | 2 1 1 1 | 2 47 | 4602 | -0.035941 | | 3 1 1 2 | 2 1 2 1 | 25 47 | 4625 | 0.011866 | | 3 1 1 2 | 2 2 1 1 | 2 48 | 4702 | 0.017053 | | 3 1 1 2 | 2 3 2 1 | 25 49 | 4825 | 0.019511 | | 3 1 1 2 | 2 12 1 1 | 2 58 | 5702 | 0.013757 | | 3 1 1 2 | 3 12 2 1 | 26 58 | 5726 | 0.008820 | | 3 1 1 2 | 2 13 1 1 | 2 59 | 5802 | -0.016841 | | 3 1 1 2 | 2 15 1 1 | 2 61 | 6002 | 0.009068 | | 3 1 1 2 | 2 16 1 1 | 2 62 | 6102 | -0.035941 | | 3 1 1 2 | 2 16 2 1 | 25 62 | 6125 | 0.011866 | | 3 1 1 2 | 2 17 1 1 | 2 63 | 6202 | -0.014039 | | 3 1 1 2 | 2 21 1 1 | 2 67 | 6602 | -0.017053 | | 3 1 1 2 | 2 22 2 1 | 25 68 | 6725 | 0.019511 | | 4 1 2 2 | 1 1 1 1 | 47 47 | 4647 | 0.022071 | | 4 1 2 2 | 2 1 1 1 | 48 47 | 4648 | -0.014018 | | 4 1 2 2 | 4 1 1 1 | 50 47 | 4650 | 0.013195 | | 4 1 2 2 | 9 1 1 1 | 55 47 | 4655 | -0.013312 | | 4 1 2 2 | 5 12 1 1 | 51 58 | 5751 | 0.022071 | | 4 1 2 2 | 5 13 1 1 | 51 59 | 5851 | -0.014018 | | 4 1 2 2 | 5 15 1 1 | 51 61 | 6051 | 0.013195 | | 4 1 2 2 | 1 16 1 1 | 47 62 | 6147 | 0.022071 | | 4 1 2 2 | 2 16 1 1 | 48 62 | 6148 | -0.014018 | | 4 1 2 2 | 4 16 1 1 | 50 62 | 6150 | 0.013195 | | 4 1 2 2 | 9 16 1 1 | 55 62 | 6155 | -0.013312 | | 4 1 2 2 | 5 20 1 1 | 51 66 | 6551 | -0.013312 | | 1 1 3 2 | 33 12 1 1 | 90 58 | 5790 | -0.022071 | | 1 1 3 2 | 33 13 1 1 | 90 59 | 5890 | 0.014018 | | 1 1 3 2 | 33 15 1 1 | 90 61 | 6090 | -0.013195 | | 1 1 3 2 | 33 20 1 1 | 90 66 | 6590 | 0.013312 | | 4 1 1 1 | 9 2 2 1 | 20 2 | 10088 | -0.022833 | | 4 1 1 1 | 5 4 2 1 | 16 4 | 10220 | 0.012542 | | 4 1 1 1 | 11 2 2 2 | 22 45 | 13014 | 0.013362 | | 4 1 1 1 | 9 3 2 2 | 20 46 | 13080 | -0.021566 | | 4 1 1 1 | 11 3 2 2 | 22 46 | 13082 | -0.017134 | | 4 1 1 1 | 1 4 1 2 | 1 47 | 13129 | 0.011707 | | 4 1 1 1 | 7 4 2 2 | 18 47 | 13146 | 0.022964 | | 4 1 1 1 | 8 4 2 2 | 19 47 | 13147 | -0.011068 | | 4 1 1 1 | 10 4 2 2 | 21 47 | 13149 | 0.012863 | | 4 1 1 1 | 5 5 2 2 | 16 48 | 13212 | -0.020213 | | 4 1 1 1 | 6 5 2 2 | 17 48 | 13213 | 0.012958 | | 4 1 1 1 | 7 5 2 2 | 18 48 | 13214 | -0.009506 | | 4 1 1 1 | 8 5 2 2 | 19 48 | 13215 | -0.014475 | | 4 1 1 1 | 4 6 2 2 | 15 49 | 13279 | -0.015099 | | 4 1 1 1 | 9 9 1 2 | 9 52 | 13477 | 0.009245 | | 4 1 1 1 | 6 10 1 2 | 6 53 | 13542 | -0.009344 | | 4 1 1 1 | 7 10 1 2 | 7 53 | 13543 | -0.009460 | | 4 1 1 1 | 3 12 1 2 | 3 55 | 13675 | -0.017423 | | 3 1 2 1 | 21 2 1 1 | 43 2 | 10111 | 0.022833 | | 3 1 2 1 | 17 4 1 1 | 39 4 | 10243 | -0.012542 | | 3 1 2 1 | 14 27 1 1 | 36 27 | 11804 | 0.012272 | | 3 1 2 1 | 1 2 1 2 | 23 45 | 13015 | 0.010203 | | 3 1 2 1 | 23 2 1 2 | 45 45 | 13037 | -0.017615 | | 3 1 2 1 | 1 3 1 2 | 23 46 | 13083 | -0.019006 | | 3 1 2 1 | 4 3 1 2 | 26 46 | 13086 | -0.010078 | | 3 1 2 1 | 5 3 1 2 | 27 46 | 13087 | -0.011157 | | 3 1 2 1 | 8 3 1 2 | 30 46 | 13090 | 0.012272 | | 3 1 2 1 | 1 4 1 2 | 23 47 | 13151 | -0.017423 | | 2 1 3 1 | 14 27 1 1 | 59 27 | 11827 | -0.012272 | | 2 1 3 1 | 22 1 1 2 | 67 44 | 12991 | 0.013362 | | 2 1 3 1 | 1 2 1 2 | 46 45 | 13038 | 0.014612 | | 2 1 3 1 | 3 2 1 2 | 48 45 | 13040 | -0.013672 | | 2 1 3 1 | 4 2 1 2 | 49 45 | 13041 | -0.022833 | | 2 1 3 1 | 9 2 1 2 | 54 45 | 13046 | -0.012542 | | 2 1 3 1 | 18 3 1 2 | 63 46 | 13123 | 0.039890 | | 2 1 3 1 | 19 3 1 2 | 64 46 | 13124 | -0.011068 | | 2 1 3 1 | 20 3 1 2 | 65 46 | 13125 | -0.011488 | | 2 1 3 1 | 21 3 1 2 | 66 46 | 13126 | 0.017510 | | 2 1 3 1 | 23 3 1 2 | 68 46 | 13128 | 0.017423 | | 2 1 3 1 | 3 11 1 2 | 48 54 | 13652 | 0.017423 | | 2 1 3 1 | 22 13 1 2 | 67 56 | 13807 | 0.011685 | | 4 2 1 2 | 10 4 2 1 | 21 90 | 16073 | 0.017615 | | 4 2 1 2 | 11 4 2 1 | 22 90 | 16074 | -0.014612 | | 4 2 1 2 | 2 5 1 1 | 2 91 | 16122 | 0.010078 | | 4 2 1 2 | 3 5 1 1 | 3 91 | 16123 | 0.011157 | | 4 2 1 2 | 6 5 1 1 | 6 91 | 16126 | 0.012272 | | 4 2 1 2 | 9 15 2 1 | 20 101 | 16820 | -0.011685 | | 3 2 2 2 | 21 3 1 1 | 43 89 | 16027 | -0.013362 | | 3 2 2 2 | 22 3 1 1 | 44 89 | 16028 | -0.010203 | | 3 2 2 2 | 2 4 1 1 | 24 90 | 16076 | 0.013672 | | 3 2 2 2 | 3 4 1 1 | 25 90 | 16077 | -0.022833 | | 3 2 2 2 | 8 4 1 1 | 30 90 | 16082 | -0.012542 | | 3 2 2 2 | 17 5 1 1 | 39 91 | 16159 | -0.022964 | | 3 2 2 2 | 18 5 1 1 | 40 91 | 16160 | 0.011068 | | 3 2 2 2 | 20 5 1 1 | 42 91 | 16162 | -0.012863 | | 3 2 2 2 | 22 5 1 1 | 44 91 | 16164 | 0.017423 | | 3 2 2 2 | 14 7 1 1 | 36 93 | 16292 | 0.015099 | | 3 2 2 2 | 5 11 1 1 | 27 97 | 16555 | 0.009344 | | 3 2 2 2 | 6 11 1 1 | 28 97 | 16556 | 0.009460 | | 3 2 2 2 | 2 13 1 1 | 24 99 | 16688 | 0.017423 | | 2 2 3 2 | 21 3 1 1 | 66 89 | 16050 | -0.013362 | | 2 2 3 2 | 19 4 1 1 | 64 90 | 16116 | 0.021566 | | 2 2 3 2 | 21 4 1 1 | 66 90 | 16118 | 0.017134 | | 2 2 3 2 | 22 4 1 1 | 67 90 | 16119 | 0.019006 | | 2 2 3 2 | 17 5 1 1 | 62 91 | 16182 | -0.039890 | | 2 2 3 2 | 18 5 1 1 | 63 91 | 16183 | 0.011068 | | 2 2 3 2 | 19 5 1 1 | 64 91 | 16184 | 0.011488 | | 2 2 3 2 | 20 5 1 1 | 65 91 | 16185 | -0.017510 | | 2 2 3 2 | 22 5 1 1 | 67 91 | 16187 | -0.017423 | | 2 2 3 2 | 23 5 1 1 | 68 91 | 16188 | -0.011707 | | 2 2 3 2 | 15 6 1 1 | 60 92 | 16248 | 0.020213 | | 2 2 3 2 | 16 6 1 1 | 61 92 | 16249 | -0.012958 | | 2 2 3 2 | 17 6 1 1 | 62 92 | 16250 | 0.009506 | | 2 2 3 2 | 18 6 1 1 | 63 92 | 16251 | 0.014475 | | 2 2 3 2 | 8 10 1 1 | 53 96 | 16513 | -0.009245 | | 2 2 3 2 | 2 13 1 1 | 47 99 | 16711 | -0.017423 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9621 Printed all single excitations greater than 0.195160 Printed all double excitations greater than 0.008746 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= 0.545784 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.506043 13.770141 2 0.508864 13.846883 3 0.545785 14.851566 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 -459.817131246321310 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.7701 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.9365 % Double Excitation Contribution : 5.0635 % ||T1||/||T2|| : 4.3300 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 46 | | 0.676855 | | 3 2 | 1 1 | 23 | | 0.676855 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 11 2 2 2 | 22 45 | 13014 | 0.054713 | | 2 1 3 1 | 22 1 1 2 | 67 44 | 12991 | 0.063179 | | 3 2 2 2 | 21 3 1 1 | 43 89 | 16027 | 0.054713 | | 2 2 3 2 | 21 3 1 1 | 66 89 | 16050 | 0.063179 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9645 Printed all single excitations greater than 0.194871 Printed all double excitations greater than 0.045005 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.8469 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.1220 % Double Excitation Contribution : 4.8780 % ||T1||/||T2|| : 4.4159 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 46 | | 0.671601 | | 3 2 | 1 1 | 23 | | -0.671601 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 11 2 2 2 | 22 45 | 13014 | -0.051757 | | 2 1 3 1 | 22 1 1 2 | 67 44 | 12991 | -0.051757 | | 3 2 2 2 | 21 3 1 1 | 43 89 | 16027 | 0.051757 | | 2 2 3 2 | 21 3 1 1 | 66 89 | 16050 | 0.051757 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9554 Printed all single excitations greater than 0.195061 Printed all double excitations greater than 0.044172 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.8516 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.2187 % Double Excitation Contribution : 4.7813 % ||T1||/||T2|| : 4.4626 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 2 1 | 47 | | -0.667456 | | 3 2 | 2 1 | 24 | | 0.667456 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 2 2 1 | 25 2 | 125 | 0.010588 | | 3 2 1 1 | 5 2 2 1 | 28 2 | 128 | 0.011107 | | 3 2 1 1 | 2 2 1 2 | 2 25 | 2402 | -0.010588 | | 3 2 1 1 | 2 5 1 2 | 2 28 | 2702 | -0.011107 | | 4 2 2 1 | 1 2 1 1 | 47 2 | 147 | -0.013757 | | 4 2 2 1 | 2 2 1 1 | 48 2 | 148 | 0.016841 | | 4 2 2 1 | 4 2 1 1 | 50 2 | 150 | -0.009068 | | 4 2 2 1 | 5 2 1 1 | 51 2 | 151 | -0.035942 | | 4 2 2 1 | 6 2 1 1 | 52 2 | 152 | 0.014039 | | 4 2 2 1 | 10 2 1 1 | 56 2 | 156 | -0.017053 | | 4 2 2 1 | 5 2 1 2 | 51 25 | 2451 | 0.011866 | | 4 2 2 1 | 11 2 1 2 | 57 25 | 2457 | 0.019511 | | 4 2 2 1 | 1 3 1 2 | 47 26 | 2547 | -0.008820 | | 1 2 3 1 | 33 2 1 1 | 90 2 | 190 | 0.035942 | | 1 2 3 1 | 34 2 1 1 | 91 2 | 191 | -0.017053 | | 1 2 3 1 | 33 2 1 2 | 90 25 | 2490 | -0.011866 | | 1 2 3 1 | 35 2 1 2 | 92 25 | 2492 | -0.019511 | | 3 1 1 2 | 2 1 1 1 | 2 47 | 4602 | -0.035942 | | 3 1 1 2 | 2 1 2 1 | 25 47 | 4625 | 0.011866 | | 3 1 1 2 | 2 2 1 1 | 2 48 | 4702 | 0.017053 | | 3 1 1 2 | 2 3 2 1 | 25 49 | 4825 | 0.019511 | | 3 1 1 2 | 2 12 1 1 | 2 58 | 5702 | 0.013757 | | 3 1 1 2 | 3 12 2 1 | 26 58 | 5726 | 0.008820 | | 3 1 1 2 | 2 13 1 1 | 2 59 | 5802 | -0.016841 | | 3 1 1 2 | 2 15 1 1 | 2 61 | 6002 | 0.009068 | | 3 1 1 2 | 2 16 1 1 | 2 62 | 6102 | -0.035941 | | 3 1 1 2 | 2 16 2 1 | 25 62 | 6125 | 0.011866 | | 3 1 1 2 | 2 17 1 1 | 2 63 | 6202 | -0.014039 | | 3 1 1 2 | 2 21 1 1 | 2 67 | 6602 | -0.017053 | | 3 1 1 2 | 2 22 2 1 | 25 68 | 6725 | 0.019511 | | 4 1 2 2 | 1 1 1 1 | 47 47 | 4647 | 0.022071 | | 4 1 2 2 | 2 1 1 1 | 48 47 | 4648 | -0.014018 | | 4 1 2 2 | 4 1 1 1 | 50 47 | 4650 | 0.013195 | | 4 1 2 2 | 9 1 1 1 | 55 47 | 4655 | -0.013312 | | 4 1 2 2 | 5 12 1 1 | 51 58 | 5751 | 0.022071 | | 4 1 2 2 | 5 13 1 1 | 51 59 | 5851 | -0.014018 | | 4 1 2 2 | 5 15 1 1 | 51 61 | 6051 | 0.013195 | | 4 1 2 2 | 1 16 1 1 | 47 62 | 6147 | 0.022071 | | 4 1 2 2 | 2 16 1 1 | 48 62 | 6148 | -0.014018 | | 4 1 2 2 | 4 16 1 1 | 50 62 | 6150 | 0.013195 | | 4 1 2 2 | 9 16 1 1 | 55 62 | 6155 | -0.013312 | | 4 1 2 2 | 5 20 1 1 | 51 66 | 6551 | -0.013312 | | 1 1 3 2 | 33 12 1 1 | 90 58 | 5790 | -0.022071 | | 1 1 3 2 | 33 13 1 1 | 90 59 | 5890 | 0.014018 | | 1 1 3 2 | 33 15 1 1 | 90 61 | 6090 | -0.013195 | | 1 1 3 2 | 33 20 1 1 | 90 66 | 6590 | 0.013312 | | 4 1 1 1 | 9 2 2 1 | 20 2 | 10088 | -0.022833 | | 4 1 1 1 | 5 4 2 1 | 16 4 | 10220 | 0.012542 | | 4 1 1 1 | 11 2 2 2 | 22 45 | 13014 | 0.013362 | | 4 1 1 1 | 9 3 2 2 | 20 46 | 13080 | -0.021566 | | 4 1 1 1 | 11 3 2 2 | 22 46 | 13082 | -0.017134 | | 4 1 1 1 | 1 4 1 2 | 1 47 | 13129 | 0.011707 | | 4 1 1 1 | 7 4 2 2 | 18 47 | 13146 | 0.022964 | | 4 1 1 1 | 8 4 2 2 | 19 47 | 13147 | -0.011068 | | 4 1 1 1 | 10 4 2 2 | 21 47 | 13149 | 0.012863 | | 4 1 1 1 | 5 5 2 2 | 16 48 | 13212 | -0.020213 | | 4 1 1 1 | 6 5 2 2 | 17 48 | 13213 | 0.012958 | | 4 1 1 1 | 7 5 2 2 | 18 48 | 13214 | -0.009506 | | 4 1 1 1 | 8 5 2 2 | 19 48 | 13215 | -0.014475 | | 4 1 1 1 | 4 6 2 2 | 15 49 | 13279 | -0.015099 | | 4 1 1 1 | 9 9 1 2 | 9 52 | 13477 | 0.009245 | | 4 1 1 1 | 6 10 1 2 | 6 53 | 13542 | -0.009344 | | 4 1 1 1 | 7 10 1 2 | 7 53 | 13543 | -0.009460 | | 4 1 1 1 | 3 12 1 2 | 3 55 | 13675 | -0.017423 | | 3 1 2 1 | 21 2 1 1 | 43 2 | 10111 | 0.022833 | | 3 1 2 1 | 17 4 1 1 | 39 4 | 10243 | -0.012542 | | 3 1 2 1 | 14 27 1 1 | 36 27 | 11804 | 0.012272 | | 3 1 2 1 | 1 2 1 2 | 23 45 | 13015 | 0.010203 | | 3 1 2 1 | 23 2 1 2 | 45 45 | 13037 | -0.017615 | | 3 1 2 1 | 1 3 1 2 | 23 46 | 13083 | -0.019006 | | 3 1 2 1 | 4 3 1 2 | 26 46 | 13086 | -0.010078 | | 3 1 2 1 | 5 3 1 2 | 27 46 | 13087 | -0.011157 | | 3 1 2 1 | 8 3 1 2 | 30 46 | 13090 | 0.012272 | | 3 1 2 1 | 1 4 1 2 | 23 47 | 13151 | -0.017423 | | 2 1 3 1 | 14 27 1 1 | 59 27 | 11827 | -0.012272 | | 2 1 3 1 | 22 1 1 2 | 67 44 | 12991 | 0.013362 | | 2 1 3 1 | 1 2 1 2 | 46 45 | 13038 | 0.014612 | | 2 1 3 1 | 3 2 1 2 | 48 45 | 13040 | -0.013672 | | 2 1 3 1 | 4 2 1 2 | 49 45 | 13041 | -0.022833 | | 2 1 3 1 | 9 2 1 2 | 54 45 | 13046 | -0.012542 | | 2 1 3 1 | 18 3 1 2 | 63 46 | 13123 | 0.039890 | | 2 1 3 1 | 19 3 1 2 | 64 46 | 13124 | -0.011068 | | 2 1 3 1 | 20 3 1 2 | 65 46 | 13125 | -0.011489 | | 2 1 3 1 | 21 3 1 2 | 66 46 | 13126 | 0.017510 | | 2 1 3 1 | 23 3 1 2 | 68 46 | 13128 | 0.017423 | | 2 1 3 1 | 3 11 1 2 | 48 54 | 13652 | 0.017423 | | 2 1 3 1 | 22 13 1 2 | 67 56 | 13807 | 0.011685 | | 4 2 1 2 | 10 4 2 1 | 21 90 | 16073 | 0.017615 | | 4 2 1 2 | 11 4 2 1 | 22 90 | 16074 | -0.014612 | | 4 2 1 2 | 2 5 1 1 | 2 91 | 16122 | 0.010078 | | 4 2 1 2 | 3 5 1 1 | 3 91 | 16123 | 0.011157 | | 4 2 1 2 | 6 5 1 1 | 6 91 | 16126 | 0.012272 | | 4 2 1 2 | 9 15 2 1 | 20 101 | 16820 | -0.011685 | | 3 2 2 2 | 21 3 1 1 | 43 89 | 16027 | -0.013362 | | 3 2 2 2 | 22 3 1 1 | 44 89 | 16028 | -0.010203 | | 3 2 2 2 | 2 4 1 1 | 24 90 | 16076 | 0.013672 | | 3 2 2 2 | 3 4 1 1 | 25 90 | 16077 | -0.022833 | | 3 2 2 2 | 8 4 1 1 | 30 90 | 16082 | -0.012542 | | 3 2 2 2 | 17 5 1 1 | 39 91 | 16159 | -0.022964 | | 3 2 2 2 | 18 5 1 1 | 40 91 | 16160 | 0.011068 | | 3 2 2 2 | 20 5 1 1 | 42 91 | 16162 | -0.012863 | | 3 2 2 2 | 22 5 1 1 | 44 91 | 16164 | 0.017423 | | 3 2 2 2 | 14 7 1 1 | 36 93 | 16292 | 0.015099 | | 3 2 2 2 | 5 11 1 1 | 27 97 | 16555 | 0.009344 | | 3 2 2 2 | 6 11 1 1 | 28 97 | 16556 | 0.009460 | | 3 2 2 2 | 2 13 1 1 | 24 99 | 16688 | 0.017423 | | 2 2 3 2 | 21 3 1 1 | 66 89 | 16050 | -0.013362 | | 2 2 3 2 | 19 4 1 1 | 64 90 | 16116 | 0.021566 | | 2 2 3 2 | 21 4 1 1 | 66 90 | 16118 | 0.017134 | | 2 2 3 2 | 22 4 1 1 | 67 90 | 16119 | 0.019006 | | 2 2 3 2 | 17 5 1 1 | 62 91 | 16182 | -0.039890 | | 2 2 3 2 | 18 5 1 1 | 63 91 | 16183 | 0.011068 | | 2 2 3 2 | 19 5 1 1 | 64 91 | 16184 | 0.011488 | | 2 2 3 2 | 20 5 1 1 | 65 91 | 16185 | -0.017510 | | 2 2 3 2 | 22 5 1 1 | 67 91 | 16187 | -0.017423 | | 2 2 3 2 | 23 5 1 1 | 68 91 | 16188 | -0.011707 | | 2 2 3 2 | 15 6 1 1 | 60 92 | 16248 | 0.020213 | | 2 2 3 2 | 16 6 1 1 | 61 92 | 16249 | -0.012958 | | 2 2 3 2 | 17 6 1 1 | 62 92 | 16250 | 0.009506 | | 2 2 3 2 | 18 6 1 1 | 63 92 | 16251 | 0.014475 | | 2 2 3 2 | 8 10 1 1 | 53 96 | 16513 | -0.009245 | | 2 2 3 2 | 2 13 1 1 | 47 99 | 16711 | -0.017423 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9621 Printed all single excitations greater than 0.195160 Printed all double excitations greater than 0.008746 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= 0.508864 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.506087 13.771336 2 0.508900 13.847883 Converged root to diff. -0.000037 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -459.854015932967627 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.7713 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.9512 % Double Excitation Contribution : 5.0488 % ||T1||/||T2|| : 4.3367 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 46 | | 0.676909 | | 3 2 | 1 1 | 23 | | 0.676909 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 11 2 2 2 | 22 45 | 13014 | 0.054583 | | 2 1 3 1 | 22 1 1 2 | 67 44 | 12991 | 0.063068 | | 3 2 2 2 | 21 3 1 1 | 43 89 | 16027 | 0.054583 | | 2 2 3 2 | 21 3 1 1 | 66 89 | 16050 | 0.063068 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9645 Printed all single excitations greater than 0.194886 Printed all double excitations greater than 0.044939 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.8479 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.1359 % Double Excitation Contribution : 4.8641 % ||T1||/||T2|| : 4.4225 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 46 | | 0.671653 | | 3 2 | 1 1 | 23 | | -0.671653 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 11 2 2 2 | 22 45 | 13014 | -0.051630 | | 2 1 3 1 | 22 1 1 2 | 67 44 | 12991 | -0.051630 | | 3 2 2 2 | 21 3 1 1 | 43 89 | 16027 | 0.051630 | | 2 2 3 2 | 21 3 1 1 | 66 89 | 16050 | 0.051630 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9555 Printed all single excitations greater than 0.195075 Printed all double excitations greater than 0.044110 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.506087 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.506089 13.771383 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 -459.856827249816490 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.7714 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.9512 % Double Excitation Contribution : 5.0488 % ||T1||/||T2|| : 4.3367 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 46 | | 0.676909 | | 3 2 | 1 1 | 23 | | 0.676909 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 11 2 2 2 | 22 45 | 13014 | 0.054583 | | 2 1 3 1 | 22 1 1 2 | 67 44 | 12991 | 0.063068 | | 3 2 2 2 | 21 3 1 1 | 43 89 | 16027 | 0.054583 | | 2 2 3 2 | 21 3 1 1 | 66 89 | 16050 | 0.063068 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9645 Printed all single excitations greater than 0.194886 Printed all double excitations greater than 0.044939 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 38020 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= 0.525285 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4937823923 13.4365023920 2 0.5099825655 13.8773315295 3 0.5247387880 14.2788687699 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -459.869133892444836 @@ 4 2 -459.852933719234841 @@ 4 3 -459.838177496717776 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.4365 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7114 % Double Excitation Contribution (+/-): 0.2542 % / 1.0344 % ||T1||/||T2|| : 8.7524 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 46 | | 0.674813 | | 3 2 | 1 1 | 23 | | 0.674813 | +-----------------------------------------------------------------------------+ | 2 1 3 1 | 22 1 1 2 | 67 44 | (-) 12991 | -0.024729 | | 2 2 3 2 | 21 3 1 1 | 66 89 | (-) 16050 | -0.024729 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9550 Printed all single excitations greater than 0.198707 Printed all double excitations greater than 0.022703 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.8773 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4699 % Double Excitation Contribution (+/-): 0.2742 % / 1.2559 % ||T1||/||T2|| : 8.0221 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 46 | | -0.685277 | | 3 2 | 1 1 | 23 | | 0.685277 | +-----------------------------------------------------------------------------+ | 2 1 3 1 | 22 1 1 2 | 67 44 | (-) 12991 | -0.030762 | | 2 2 3 2 | 21 3 1 1 | 66 89 | (-) 16050 | 0.030762 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9701 Printed all single excitations greater than 0.198464 Printed all double excitations greater than 0.024740 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.2789 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8321 % Double Excitation Contribution (+/-): 0.2054 % / 0.9625 % ||T1||/||T2|| : 9.1991 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 2 1 | 47 | | 0.667231 | | 3 2 | 2 1 | 24 | | 0.667231 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 2 2 1 | 25 2 | (-) 125 | -0.005654 | | 3 2 1 1 | 5 2 2 1 | 28 2 | (-) 128 | -0.005572 | | 3 2 1 1 | 2 2 1 2 | 2 25 | (-) 2402 | 0.005654 | | 3 2 1 1 | 2 5 1 2 | 2 28 | (-) 2702 | 0.005572 | | 4 2 2 1 | 2 2 1 1 | 48 2 | (-) 148 | -0.005627 | | 4 2 2 1 | 5 2 1 1 | 51 2 | (-) 151 | 0.009715 | | 4 2 2 1 | 10 2 1 1 | 56 2 | (-) 156 | 0.006414 | | 4 2 2 1 | 1 2 1 2 | 47 25 | (-) 2447 | 0.006419 | | 4 2 2 1 | 5 2 1 2 | 51 25 | (-) 2451 | -0.004377 | | 4 2 2 1 | 9 2 1 2 | 55 25 | (-) 2455 | -0.005917 | | 4 2 2 1 | 1 3 1 2 | 47 26 | (-) 2547 | -0.005624 | | 1 2 3 1 | 33 2 1 1 | 90 2 | (+) 190 | 0.005826 | | 1 2 3 1 | 33 2 1 1 | 90 2 | (-) 190 | -0.017960 | | 1 2 3 1 | 34 2 1 1 | 91 2 | (-) 191 | 0.008627 | | 1 2 3 1 | 33 2 1 2 | 90 25 | (-) 2490 | 0.005582 | | 1 2 3 1 | 35 2 1 2 | 92 25 | (-) 2492 | 0.009210 | | 3 1 1 2 | 2 1 1 1 | 2 47 | (+) 4602 | 0.005826 | | 3 1 1 2 | 2 1 1 1 | 2 47 | (-) 4602 | 0.017960 | | 3 1 1 2 | 2 1 2 1 | 25 47 | (-) 4625 | -0.005582 | | 3 1 1 2 | 2 2 1 1 | 2 48 | (-) 4702 | -0.008627 | | 3 1 1 2 | 2 3 2 1 | 25 49 | (-) 4825 | -0.009210 | | 3 1 1 2 | 2 12 2 1 | 25 58 | (-) 5725 | -0.006419 | | 3 1 1 2 | 3 12 2 1 | 26 58 | (-) 5726 | 0.005624 | | 3 1 1 2 | 2 13 1 1 | 2 59 | (-) 5802 | 0.005627 | | 3 1 1 2 | 2 16 1 1 | 2 62 | (-) 6102 | 0.009715 | | 3 1 1 2 | 2 16 2 1 | 25 62 | (-) 6125 | -0.004377 | | 3 1 1 2 | 2 20 2 1 | 25 66 | (-) 6525 | 0.005917 | | 3 1 1 2 | 2 21 1 1 | 2 67 | (-) 6602 | 0.006414 | | 4 1 2 2 | 11 1 1 1 | 57 47 | (-) 4657 | 0.005501 | | 4 1 2 2 | 5 3 1 1 | 51 49 | (-) 4851 | 0.004928 | | 4 1 2 2 | 5 12 1 1 | 51 58 | (-) 5751 | 0.012830 | | 4 1 2 2 | 5 13 1 1 | 51 59 | (-) 5851 | -0.007532 | | 4 1 2 2 | 5 15 1 1 | 51 61 | (-) 6051 | 0.007583 | | 4 1 2 2 | 1 16 1 1 | 47 62 | (+) 6147 | 0.004589 | | 4 1 2 2 | 1 16 1 1 | 47 62 | (-) 6147 | 0.012830 | | 4 1 2 2 | 2 16 1 1 | 48 62 | (+) 6148 | -0.005095 | | 4 1 2 2 | 2 16 1 1 | 48 62 | (-) 6148 | -0.007532 | | 4 1 2 2 | 4 16 1 1 | 50 62 | (-) 6150 | 0.007583 | | 4 1 2 2 | 8 16 1 1 | 54 62 | (-) 6154 | 0.004443 | | 4 1 2 2 | 9 16 1 1 | 55 62 | (-) 6155 | -0.006835 | | 4 1 2 2 | 5 19 1 1 | 51 65 | (-) 6451 | 0.004443 | | 4 1 2 2 | 5 20 1 1 | 51 66 | (+) 6551 | 0.006333 | | 4 1 2 2 | 5 20 1 1 | 51 66 | (-) 6551 | -0.006835 | | 4 1 2 2 | 2 22 1 1 | 48 68 | (+) 6748 | -0.004950 | | 1 1 3 2 | 35 16 1 1 | 92 62 | (-) 6192 | 0.004928 | | 1 1 3 2 | 33 22 1 1 | 90 68 | (-) 6790 | 0.005501 | | 4 1 1 1 | 11 2 2 2 | 22 45 | (-) 13014 | -0.006497 | | 4 1 1 1 | 9 3 2 2 | 20 46 | (+) 13080 | -0.010801 | | 4 1 1 1 | 9 3 2 2 | 20 46 | (-) 13080 | 0.010082 | | 4 1 1 1 | 10 3 2 2 | 21 46 | (+) 13081 | 0.006370 | | 4 1 1 1 | 11 3 2 2 | 22 46 | (+) 13082 | -0.005703 | | 4 1 1 1 | 11 3 2 2 | 22 46 | (-) 13082 | 0.008400 | | 4 1 1 1 | 7 4 2 2 | 18 47 | (-) 13146 | -0.011614 | | 4 1 1 1 | 8 4 2 2 | 19 47 | (-) 13147 | 0.004886 | | 4 1 1 1 | 10 4 2 2 | 21 47 | (-) 13149 | -0.006478 | | 4 1 1 1 | 5 5 2 2 | 16 48 | (+) 13212 | -0.004833 | | 4 1 1 1 | 5 5 2 2 | 16 48 | (-) 13212 | 0.009730 | | 4 1 1 1 | 6 5 2 2 | 17 48 | (-) 13213 | -0.006258 | | 4 1 1 1 | 7 5 2 2 | 18 48 | (-) 13214 | 0.004451 | | 4 1 1 1 | 8 5 2 2 | 19 48 | (-) 13215 | 0.006931 | | 4 1 1 1 | 4 6 2 2 | 15 49 | (-) 13279 | 0.005124 | | 4 1 1 1 | 9 9 1 2 | 9 52 | (+) 13477 | 0.004533 | | 4 1 1 1 | 9 9 1 2 | 9 52 | (-) 13477 | -0.004910 | | 4 1 1 1 | 6 10 1 2 | 6 53 | (-) 13542 | 0.004572 | | 3 1 2 1 | 4 1 1 2 | 26 44 | (-) 12950 | 0.004831 | | 3 1 2 1 | 1 2 1 2 | 23 45 | (+) 13015 | -0.006833 | | 3 1 2 1 | 23 2 1 2 | 45 45 | (-) 13037 | 0.008882 | | 3 1 2 1 | 1 3 1 2 | 23 46 | (+) 13083 | -0.007888 | | 3 1 2 1 | 1 3 1 2 | 23 46 | (-) 13083 | 0.009147 | | 3 1 2 1 | 2 3 1 2 | 24 46 | (-) 13084 | -0.004489 | | 3 1 2 1 | 4 3 1 2 | 26 46 | (-) 13086 | 0.005115 | | 3 1 2 1 | 5 3 1 2 | 27 46 | (-) 13087 | 0.005504 | | 3 1 2 1 | 8 3 1 2 | 30 46 | (-) 13090 | -0.006127 | | 3 1 2 1 | 1 4 1 2 | 23 47 | (-) 13151 | 0.008853 | | 2 1 3 1 | 22 1 1 2 | 67 44 | (-) 12991 | -0.007359 | | 2 1 3 1 | 1 2 1 2 | 46 45 | (-) 13038 | -0.007407 | | 2 1 3 1 | 3 2 1 2 | 48 45 | (-) 13040 | 0.006771 | | 2 1 3 1 | 4 2 1 2 | 49 45 | (+) 13041 | 0.006913 | | 2 1 3 1 | 4 2 1 2 | 49 45 | (-) 13041 | 0.011834 | | 2 1 3 1 | 9 2 1 2 | 54 45 | (-) 13046 | 0.006235 | | 2 1 3 1 | 18 3 1 2 | 63 46 | (-) 13123 | -0.018925 | | 2 1 3 1 | 21 3 1 2 | 66 46 | (-) 13126 | -0.007795 | | 2 1 3 1 | 23 3 1 2 | 68 46 | (-) 13128 | -0.006002 | | 4 2 1 2 | 2 3 1 1 | 2 89 | (-) 15986 | 0.004831 | | 4 2 1 2 | 10 4 2 1 | 21 90 | (-) 16073 | 0.008882 | | 4 2 1 2 | 11 4 2 1 | 22 90 | (-) 16074 | -0.007407 | | 4 2 1 2 | 2 5 1 1 | 2 91 | (-) 16122 | 0.005115 | | 4 2 1 2 | 3 5 1 1 | 3 91 | (-) 16123 | 0.005504 | | 4 2 1 2 | 6 5 1 1 | 6 91 | (-) 16126 | 0.006127 | | 3 2 2 2 | 21 3 1 1 | 43 89 | (-) 16027 | -0.006497 | | 3 2 2 2 | 2 4 1 1 | 24 90 | (-) 16076 | 0.006771 | | 3 2 2 2 | 3 4 1 1 | 25 90 | (+) 16077 | -0.006913 | | 3 2 2 2 | 3 4 1 1 | 25 90 | (-) 16077 | -0.011834 | | 3 2 2 2 | 8 4 1 1 | 30 90 | (-) 16082 | -0.006235 | | 3 2 2 2 | 17 5 1 1 | 39 91 | (+) 16159 | 0.006833 | | 3 2 2 2 | 17 5 1 1 | 39 91 | (-) 16159 | -0.011614 | | 3 2 2 2 | 18 5 1 1 | 40 91 | (-) 16160 | 0.004886 | | 3 2 2 2 | 20 5 1 1 | 42 91 | (-) 16162 | -0.006478 | | 3 2 2 2 | 22 5 1 1 | 44 91 | (-) 16164 | 0.008853 | | 3 2 2 2 | 14 7 1 1 | 36 93 | (-) 16292 | 0.005124 | | 3 2 2 2 | 5 11 1 1 | 27 97 | (-) 16555 | 0.004572 | | 2 2 3 2 | 21 3 1 1 | 66 89 | (-) 16050 | -0.007359 | | 2 2 3 2 | 19 4 1 1 | 64 90 | (+) 16116 | -0.010801 | | 2 2 3 2 | 19 4 1 1 | 64 90 | (-) 16116 | 0.010082 | | 2 2 3 2 | 20 4 1 1 | 65 90 | (+) 16117 | 0.006370 | | 2 2 3 2 | 21 4 1 1 | 66 90 | (+) 16118 | -0.005703 | | 2 2 3 2 | 21 4 1 1 | 66 90 | (-) 16118 | 0.008400 | | 2 2 3 2 | 22 4 1 1 | 67 90 | (+) 16119 | -0.007888 | | 2 2 3 2 | 22 4 1 1 | 67 90 | (-) 16119 | 0.009147 | | 2 2 3 2 | 23 4 1 1 | 68 90 | (-) 16120 | 0.004489 | | 2 2 3 2 | 17 5 1 1 | 62 91 | (-) 16182 | -0.018925 | | 2 2 3 2 | 20 5 1 1 | 65 91 | (-) 16185 | -0.007795 | | 2 2 3 2 | 22 5 1 1 | 67 91 | (-) 16187 | -0.006002 | | 2 2 3 2 | 15 6 1 1 | 60 92 | (+) 16248 | -0.004833 | | 2 2 3 2 | 15 6 1 1 | 60 92 | (-) 16248 | 0.009730 | | 2 2 3 2 | 16 6 1 1 | 61 92 | (-) 16249 | -0.006258 | | 2 2 3 2 | 17 6 1 1 | 62 92 | (-) 16250 | 0.004451 | | 2 2 3 2 | 18 6 1 1 | 63 92 | (-) 16251 | 0.006931 | | 2 2 3 2 | 8 10 1 1 | 53 96 | (+) 16513 | 0.004533 | | 2 2 3 2 | 8 10 1 1 | 53 96 | (-) 16513 | -0.004910 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9474 Printed all single excitations greater than 0.198829 Printed all double excitations greater than 0.004323 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= 0.524739 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.493782 13.436493 2 0.509982 13.877321 3 0.524739 14.278864 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 -459.838177655822165 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.4365 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7114 % Double Excitation Contribution (+/-): 0.2542 % / 1.0344 % ||T1||/||T2|| : 8.7524 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 46 | | 0.674813 | | 3 2 | 1 1 | 23 | | 0.674813 | +-----------------------------------------------------------------------------+ | 2 1 3 1 | 22 1 1 2 | 67 44 | (-) 12991 | -0.024729 | | 2 2 3 2 | 21 3 1 1 | 66 89 | (-) 16050 | -0.024729 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9550 Printed all single excitations greater than 0.198707 Printed all double excitations greater than 0.022703 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.8773 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4699 % Double Excitation Contribution (+/-): 0.2742 % / 1.2559 % ||T1||/||T2|| : 8.0221 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 46 | | -0.685277 | | 3 2 | 1 1 | 23 | | 0.685277 | +-----------------------------------------------------------------------------+ | 2 1 3 1 | 22 1 1 2 | 67 44 | (-) 12991 | -0.030762 | | 2 2 3 2 | 21 3 1 1 | 66 89 | (-) 16050 | 0.030762 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9701 Printed all single excitations greater than 0.198464 Printed all double excitations greater than 0.024740 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.2789 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8321 % Double Excitation Contribution (+/-): 0.2054 % / 0.9625 % ||T1||/||T2|| : 9.1991 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 2 1 | 47 | | 0.667232 | | 3 2 | 2 1 | 24 | | 0.667232 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 2 2 1 | 25 2 | (-) 125 | -0.005654 | | 3 2 1 1 | 5 2 2 1 | 28 2 | (-) 128 | -0.005572 | | 3 2 1 1 | 2 2 1 2 | 2 25 | (-) 2402 | 0.005654 | | 3 2 1 1 | 2 5 1 2 | 2 28 | (-) 2702 | 0.005572 | | 4 2 2 1 | 2 2 1 1 | 48 2 | (-) 148 | -0.005627 | | 4 2 2 1 | 5 2 1 1 | 51 2 | (-) 151 | 0.009715 | | 4 2 2 1 | 10 2 1 1 | 56 2 | (-) 156 | 0.006414 | | 4 2 2 1 | 1 2 1 2 | 47 25 | (-) 2447 | 0.006419 | | 4 2 2 1 | 5 2 1 2 | 51 25 | (-) 2451 | -0.004377 | | 4 2 2 1 | 9 2 1 2 | 55 25 | (-) 2455 | -0.005917 | | 4 2 2 1 | 1 3 1 2 | 47 26 | (-) 2547 | -0.005624 | | 1 2 3 1 | 33 2 1 1 | 90 2 | (+) 190 | 0.005826 | | 1 2 3 1 | 33 2 1 1 | 90 2 | (-) 190 | -0.017960 | | 1 2 3 1 | 34 2 1 1 | 91 2 | (-) 191 | 0.008627 | | 1 2 3 1 | 33 2 1 2 | 90 25 | (-) 2490 | 0.005582 | | 1 2 3 1 | 35 2 1 2 | 92 25 | (-) 2492 | 0.009210 | | 3 1 1 2 | 2 1 1 1 | 2 47 | (+) 4602 | 0.005826 | | 3 1 1 2 | 2 1 1 1 | 2 47 | (-) 4602 | 0.017960 | | 3 1 1 2 | 2 1 2 1 | 25 47 | (-) 4625 | -0.005582 | | 3 1 1 2 | 2 2 1 1 | 2 48 | (-) 4702 | -0.008627 | | 3 1 1 2 | 2 3 2 1 | 25 49 | (-) 4825 | -0.009210 | | 3 1 1 2 | 2 12 2 1 | 25 58 | (-) 5725 | -0.006419 | | 3 1 1 2 | 3 12 2 1 | 26 58 | (-) 5726 | 0.005624 | | 3 1 1 2 | 2 13 1 1 | 2 59 | (-) 5802 | 0.005627 | | 3 1 1 2 | 2 16 1 1 | 2 62 | (-) 6102 | 0.009715 | | 3 1 1 2 | 2 16 2 1 | 25 62 | (-) 6125 | -0.004377 | | 3 1 1 2 | 2 20 2 1 | 25 66 | (-) 6525 | 0.005917 | | 3 1 1 2 | 2 21 1 1 | 2 67 | (-) 6602 | 0.006414 | | 4 1 2 2 | 11 1 1 1 | 57 47 | (-) 4657 | 0.005501 | | 4 1 2 2 | 5 3 1 1 | 51 49 | (-) 4851 | 0.004928 | | 4 1 2 2 | 5 12 1 1 | 51 58 | (-) 5751 | 0.012830 | | 4 1 2 2 | 5 13 1 1 | 51 59 | (-) 5851 | -0.007532 | | 4 1 2 2 | 5 15 1 1 | 51 61 | (-) 6051 | 0.007583 | | 4 1 2 2 | 1 16 1 1 | 47 62 | (+) 6147 | 0.004589 | | 4 1 2 2 | 1 16 1 1 | 47 62 | (-) 6147 | 0.012830 | | 4 1 2 2 | 2 16 1 1 | 48 62 | (+) 6148 | -0.005095 | | 4 1 2 2 | 2 16 1 1 | 48 62 | (-) 6148 | -0.007532 | | 4 1 2 2 | 4 16 1 1 | 50 62 | (-) 6150 | 0.007583 | | 4 1 2 2 | 8 16 1 1 | 54 62 | (-) 6154 | 0.004443 | | 4 1 2 2 | 9 16 1 1 | 55 62 | (-) 6155 | -0.006835 | | 4 1 2 2 | 5 19 1 1 | 51 65 | (-) 6451 | 0.004443 | | 4 1 2 2 | 5 20 1 1 | 51 66 | (+) 6551 | 0.006333 | | 4 1 2 2 | 5 20 1 1 | 51 66 | (-) 6551 | -0.006835 | | 4 1 2 2 | 2 22 1 1 | 48 68 | (+) 6748 | -0.004950 | | 1 1 3 2 | 35 16 1 1 | 92 62 | (-) 6192 | 0.004928 | | 1 1 3 2 | 33 22 1 1 | 90 68 | (-) 6790 | 0.005501 | | 4 1 1 1 | 11 2 2 2 | 22 45 | (-) 13014 | -0.006497 | | 4 1 1 1 | 9 3 2 2 | 20 46 | (+) 13080 | -0.010801 | | 4 1 1 1 | 9 3 2 2 | 20 46 | (-) 13080 | 0.010082 | | 4 1 1 1 | 10 3 2 2 | 21 46 | (+) 13081 | 0.006370 | | 4 1 1 1 | 11 3 2 2 | 22 46 | (+) 13082 | -0.005703 | | 4 1 1 1 | 11 3 2 2 | 22 46 | (-) 13082 | 0.008400 | | 4 1 1 1 | 7 4 2 2 | 18 47 | (-) 13146 | -0.011614 | | 4 1 1 1 | 8 4 2 2 | 19 47 | (-) 13147 | 0.004886 | | 4 1 1 1 | 10 4 2 2 | 21 47 | (-) 13149 | -0.006478 | | 4 1 1 1 | 5 5 2 2 | 16 48 | (+) 13212 | -0.004833 | | 4 1 1 1 | 5 5 2 2 | 16 48 | (-) 13212 | 0.009730 | | 4 1 1 1 | 6 5 2 2 | 17 48 | (-) 13213 | -0.006258 | | 4 1 1 1 | 7 5 2 2 | 18 48 | (-) 13214 | 0.004451 | | 4 1 1 1 | 8 5 2 2 | 19 48 | (-) 13215 | 0.006931 | | 4 1 1 1 | 4 6 2 2 | 15 49 | (-) 13279 | 0.005124 | | 4 1 1 1 | 9 9 1 2 | 9 52 | (+) 13477 | 0.004533 | | 4 1 1 1 | 9 9 1 2 | 9 52 | (-) 13477 | -0.004910 | | 4 1 1 1 | 6 10 1 2 | 6 53 | (-) 13542 | 0.004572 | | 3 1 2 1 | 4 1 1 2 | 26 44 | (-) 12950 | 0.004831 | | 3 1 2 1 | 1 2 1 2 | 23 45 | (+) 13015 | -0.006833 | | 3 1 2 1 | 23 2 1 2 | 45 45 | (-) 13037 | 0.008882 | | 3 1 2 1 | 1 3 1 2 | 23 46 | (+) 13083 | -0.007888 | | 3 1 2 1 | 1 3 1 2 | 23 46 | (-) 13083 | 0.009147 | | 3 1 2 1 | 2 3 1 2 | 24 46 | (-) 13084 | -0.004489 | | 3 1 2 1 | 4 3 1 2 | 26 46 | (-) 13086 | 0.005115 | | 3 1 2 1 | 5 3 1 2 | 27 46 | (-) 13087 | 0.005504 | | 3 1 2 1 | 8 3 1 2 | 30 46 | (-) 13090 | -0.006127 | | 3 1 2 1 | 1 4 1 2 | 23 47 | (-) 13151 | 0.008853 | | 2 1 3 1 | 22 1 1 2 | 67 44 | (-) 12991 | -0.007359 | | 2 1 3 1 | 1 2 1 2 | 46 45 | (-) 13038 | -0.007407 | | 2 1 3 1 | 3 2 1 2 | 48 45 | (-) 13040 | 0.006771 | | 2 1 3 1 | 4 2 1 2 | 49 45 | (+) 13041 | 0.006913 | | 2 1 3 1 | 4 2 1 2 | 49 45 | (-) 13041 | 0.011835 | | 2 1 3 1 | 9 2 1 2 | 54 45 | (-) 13046 | 0.006235 | | 2 1 3 1 | 18 3 1 2 | 63 46 | (-) 13123 | -0.018925 | | 2 1 3 1 | 21 3 1 2 | 66 46 | (-) 13126 | -0.007795 | | 2 1 3 1 | 23 3 1 2 | 68 46 | (-) 13128 | -0.006002 | | 4 2 1 2 | 2 3 1 1 | 2 89 | (-) 15986 | 0.004831 | | 4 2 1 2 | 10 4 2 1 | 21 90 | (-) 16073 | 0.008882 | | 4 2 1 2 | 11 4 2 1 | 22 90 | (-) 16074 | -0.007407 | | 4 2 1 2 | 2 5 1 1 | 2 91 | (-) 16122 | 0.005115 | | 4 2 1 2 | 3 5 1 1 | 3 91 | (-) 16123 | 0.005504 | | 4 2 1 2 | 6 5 1 1 | 6 91 | (-) 16126 | 0.006127 | | 3 2 2 2 | 21 3 1 1 | 43 89 | (-) 16027 | -0.006497 | | 3 2 2 2 | 2 4 1 1 | 24 90 | (-) 16076 | 0.006771 | | 3 2 2 2 | 3 4 1 1 | 25 90 | (+) 16077 | -0.006913 | | 3 2 2 2 | 3 4 1 1 | 25 90 | (-) 16077 | -0.011835 | | 3 2 2 2 | 8 4 1 1 | 30 90 | (-) 16082 | -0.006235 | | 3 2 2 2 | 17 5 1 1 | 39 91 | (+) 16159 | 0.006833 | | 3 2 2 2 | 17 5 1 1 | 39 91 | (-) 16159 | -0.011614 | | 3 2 2 2 | 18 5 1 1 | 40 91 | (-) 16160 | 0.004886 | | 3 2 2 2 | 20 5 1 1 | 42 91 | (-) 16162 | -0.006478 | | 3 2 2 2 | 22 5 1 1 | 44 91 | (-) 16164 | 0.008853 | | 3 2 2 2 | 14 7 1 1 | 36 93 | (-) 16292 | 0.005124 | | 3 2 2 2 | 5 11 1 1 | 27 97 | (-) 16555 | 0.004572 | | 2 2 3 2 | 21 3 1 1 | 66 89 | (-) 16050 | -0.007359 | | 2 2 3 2 | 19 4 1 1 | 64 90 | (+) 16116 | -0.010801 | | 2 2 3 2 | 19 4 1 1 | 64 90 | (-) 16116 | 0.010082 | | 2 2 3 2 | 20 4 1 1 | 65 90 | (+) 16117 | 0.006370 | | 2 2 3 2 | 21 4 1 1 | 66 90 | (+) 16118 | -0.005703 | | 2 2 3 2 | 21 4 1 1 | 66 90 | (-) 16118 | 0.008400 | | 2 2 3 2 | 22 4 1 1 | 67 90 | (+) 16119 | -0.007888 | | 2 2 3 2 | 22 4 1 1 | 67 90 | (-) 16119 | 0.009147 | | 2 2 3 2 | 23 4 1 1 | 68 90 | (-) 16120 | 0.004489 | | 2 2 3 2 | 17 5 1 1 | 62 91 | (-) 16182 | -0.018925 | | 2 2 3 2 | 20 5 1 1 | 65 91 | (-) 16185 | -0.007795 | | 2 2 3 2 | 22 5 1 1 | 67 91 | (-) 16187 | -0.006002 | | 2 2 3 2 | 15 6 1 1 | 60 92 | (+) 16248 | -0.004833 | | 2 2 3 2 | 15 6 1 1 | 60 92 | (-) 16248 | 0.009730 | | 2 2 3 2 | 16 6 1 1 | 61 92 | (-) 16249 | -0.006258 | | 2 2 3 2 | 17 6 1 1 | 62 92 | (-) 16250 | 0.004451 | | 2 2 3 2 | 18 6 1 1 | 63 92 | (-) 16251 | 0.006931 | | 2 2 3 2 | 8 10 1 1 | 53 96 | (+) 16513 | 0.004533 | | 2 2 3 2 | 8 10 1 1 | 53 96 | (-) 16513 | -0.004910 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9474 Printed all single excitations greater than 0.198829 Printed all double excitations greater than 0.004323 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= 0.509982 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.493795 13.436849 2 0.509999 13.877790 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 -459.852916855431033 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.4368 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7128 % Double Excitation Contribution (+/-): 0.2538 % / 1.0333 % ||T1||/||T2|| : 8.7572 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 46 | | 0.674818 | | 3 2 | 1 1 | 23 | | 0.674818 | +-----------------------------------------------------------------------------+ | 2 1 3 1 | 22 1 1 2 | 67 44 | (-) 12991 | -0.024706 | | 2 2 3 2 | 21 3 1 1 | 66 89 | (-) 16050 | -0.024706 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9550 Printed all single excitations greater than 0.198709 Printed all double excitations greater than 0.022691 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.8778 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4717 % Double Excitation Contribution (+/-): 0.2739 % / 1.2544 % ||T1||/||T2|| : 8.0270 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 46 | | -0.685288 | | 3 2 | 1 1 | 23 | | 0.685288 | +-----------------------------------------------------------------------------+ | 2 1 3 1 | 22 1 1 2 | 67 44 | (-) 12991 | -0.030741 | | 2 2 3 2 | 21 3 1 1 | 66 89 | (-) 16050 | 0.030741 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9701 Printed all single excitations greater than 0.198466 Printed all double excitations greater than 0.024725 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.493795 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.493786 13.436590 Converged root to diff. 0.000010 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -459.869130676004488 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.4366 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7128 % Double Excitation Contribution (+/-): 0.2538 % / 1.0333 % ||T1||/||T2|| : 8.7572 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 46 | | 0.674818 | | 3 2 | 1 1 | 23 | | 0.674818 | +-----------------------------------------------------------------------------+ | 2 1 3 1 | 22 1 1 2 | 67 44 | (-) 12991 | -0.024706 | | 2 2 3 2 | 21 3 1 1 | 66 89 | (-) 16050 | -0.024706 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9550 Printed all single excitations greater than 0.198709 Printed all double excitations greater than 0.022691 ******************************************************************************* ******************************************************************************* * * * * * SUMMARY OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* Total SCF energy: -460.1095117127 Total MP2 energy: -460.3342560635 Total CC2 energy: -460.3349535716 +=============================================================================+ | sym. | Exci. | CC2 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.4493965 | 12.22870 | 98631.136 | 96.89 | | ^1A1 | 2 | 0.5112013 | 13.91049 | 112195.716 | 97.39 | | ^1A1 | 3 | 0.5556135 | 15.11901 | 121943.061 | 97.27 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.3588370 | 9.76445 | 78755.626 | 99.35 | | ^3A1 | 2 | 0.4771494 | 12.98390 | 104722.183 | 99.31 | | ^3A1 | 3 | 0.4975632 | 13.53938 | 109202.488 | 99.16 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.2862044 | 7.78802 | 62814.596 | 96.53 | | ^1B1 | 2 | 0.4286735 | 11.66480 | 94082.960 | 96.57 | | ^1B1 | 3 | 0.4753098 | 12.93384 | 104318.438 | 96.71 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.2639570 | 7.18263 | 57931.860 | 99.07 | | ^3B1 | 2 | 0.4073323 | 11.08408 | 89399.105 | 99.05 | | ^3B1 | 3 | 0.4664376 | 12.69241 | 102371.225 | 98.97 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.2862044 | 7.78802 | 62814.596 | 96.53 | | ^1B2 | 2 | 0.4286735 | 11.66480 | 94082.960 | 96.57 | | ^1B2 | 3 | 0.4753098 | 12.93384 | 104318.438 | 96.71 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.2639570 | 7.18263 | 57931.860 | 99.07 | | ^3B2 | 2 | 0.4073323 | 11.08408 | 89399.105 | 99.05 | | ^3B2 | 3 | 0.4664376 | 12.69241 | 102371.225 | 98.97 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.5112013 | 13.91049 | 112195.711 | 96.89 | | ^1A2 | 2 | 0.5141612 | 13.99104 | 112845.349 | 97.04 | | ^1A2 | 3 | 0.5526056 | 15.03716 | 121282.919 | 97.23 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.4975626 | 13.53937 | 109202.377 | 99.16 | | ^3A2 | 2 | 0.5154067 | 14.02493 | 113118.686 | 99.03 | | ^3A2 | 3 | 0.5291190 | 14.39806 | 116128.187 | 99.27 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -459.8855570476 2 ^1A1 -459.8237522720 3 ^1A1 -459.7793400974 1 ^3A1 -459.9761165345 2 ^3A1 -459.8578041911 3 ^3A1 -459.8373904196 1 ^1B1 -460.0487492117 2 ^1B1 -459.9062800619 3 ^1B1 -459.8596437913 1 ^3B1 -460.0709965922 2 ^3B1 -459.9276212760 3 ^3B1 -459.8685159457 1 ^1B2 -460.0487492117 2 ^1B2 -459.9062800619 3 ^1B2 -459.8596437913 1 ^3B2 -460.0709965922 2 ^3B2 -459.9276212760 3 ^3B2 -459.8685159457 1 ^1A2 -459.8237522929 2 ^1A2 -459.8207923255 3 ^1A2 -459.7823479274 1 ^3A2 -459.8373909248 2 ^3A2 -459.8195469112 3 ^3A2 -459.8058346151 Total SCF energy: -460.1095117127 Total RSTAR energy: -460.3349535716 Total CCSD energy: -460.3529030221 +=============================================================================+ | sym. | Exci. | CCSD Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.4461282 | 12.13976 | 97913.814 | 95.49 | | ^1A1 | 2 | 0.5078149 | 13.81835 | 111452.480 | 96.38 | | ^1A1 | 3 | 0.5508797 | 14.99020 | 120904.114 | 96.08 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.3557149 | 9.67950 | 78070.398 | 99.11 | | ^3A1 | 2 | 0.4753232 | 12.93420 | 104321.378 | 99.13 | | ^3A1 | 3 | 0.4950694 | 13.47152 | 108655.174 | 98.94 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.2827385 | 7.69371 | 62053.924 | 94.93 | | ^1B1 | 2 | 0.4260619 | 11.59373 | 93509.771 | 95.49 | | ^1B1 | 3 | 0.4733104 | 12.87943 | 103879.616 | 95.81 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.2616166 | 7.11895 | 57418.203 | 98.75 | | ^3B1 | 2 | 0.4053862 | 11.03112 | 88971.976 | 98.85 | | ^3B1 | 3 | 0.4648835 | 12.65012 | 102030.144 | 98.79 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.2827385 | 7.69371 | 62053.924 | 94.93 | | ^1B2 | 2 | 0.4260619 | 11.59373 | 93509.771 | 95.49 | | ^1B2 | 3 | 0.4733104 | 12.87943 | 103879.616 | 95.81 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.2616166 | 7.11895 | 57418.203 | 98.75 | | ^3B2 | 2 | 0.4053862 | 11.03112 | 88971.976 | 98.85 | | ^3B2 | 3 | 0.4648835 | 12.65012 | 102030.144 | 98.79 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.5078142 | 13.81833 | 111452.329 | 95.77 | | ^1A2 | 2 | 0.5106329 | 13.89503 | 112070.970 | 95.96 | | ^1A2 | 3 | 0.5469347 | 14.88285 | 120038.286 | 95.90 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.4950677 | 13.47148 | 108654.800 | 98.94 | | ^3A2 | 2 | 0.5113873 | 13.91556 | 112236.529 | 98.74 | | ^3A2 | 3 | 0.5252845 | 14.29372 | 115286.630 | 99.01 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -459.9067748577 2 ^1A1 -459.8450881524 3 ^1A1 -459.8020233405 1 ^3A1 -459.9971881135 2 ^3A1 -459.8775798470 3 ^3A1 -459.8578336188 1 ^1B1 -460.0701645399 2 ^1B1 -459.9268411518 3 ^1B1 -459.8795926592 1 ^3B1 -460.0912864380 2 ^3B1 -459.9475168669 3 ^3B1 -459.8880194777 1 ^1B2 -460.0701645399 2 ^1B2 -459.9268411518 3 ^1B2 -459.8795926592 1 ^3B2 -460.0912864380 2 ^3B2 -459.9475168669 3 ^3B2 -459.8880194777 1 ^1A2 -459.8450888405 2 ^1A2 -459.8422701043 3 ^1A2 -459.8059683427 1 ^3A2 -459.8578353230 2 ^3A2 -459.8415157619 3 ^3A2 -459.8276184818 Total SCF energy: -460.1095117127 Total RSTAR energy: -460.3529030221 Total CC3 energy: -460.3629162847 +=============================================================================+ | sym. | Exci. | CC3 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.4438789 | 12.07856 | 97420.159 | 94.60 | | ^1A1 | 2 | 0.5060910 | 13.77144 | 111074.141 | 95.70 | | ^1A1 | 3 | 0.5497603 | 14.95974 | 120658.448 | 95.41 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.3556685 | 9.67823 | 78060.207 | 98.95 | | ^3A1 | 2 | 0.4746870 | 12.91689 | 104181.751 | 98.96 | | ^3A1 | 3 | 0.4938074 | 13.43718 | 108378.197 | 98.71 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.2798955 | 7.61634 | 61429.954 | 93.92 | | ^1B1 | 2 | 0.4239777 | 11.53702 | 93052.354 | 94.56 | | ^1B1 | 3 | 0.4711200 | 12.81983 | 103398.885 | 94.90 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.2598515 | 7.07092 | 57030.816 | 98.50 | | ^3B1 | 2 | 0.4041316 | 10.99698 | 88696.631 | 98.59 | | ^3B1 | 3 | 0.4631012 | 12.60163 | 101638.967 | 98.48 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.2798955 | 7.61634 | 61429.954 | 93.92 | | ^1B2 | 2 | 0.4239777 | 11.53702 | 93052.354 | 94.56 | | ^1B2 | 3 | 0.4711200 | 12.81983 | 103398.885 | 94.90 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.2598515 | 7.07092 | 57030.816 | 98.50 | | ^3B2 | 2 | 0.4041316 | 10.99698 | 88696.631 | 98.59 | | ^3B2 | 3 | 0.4631012 | 12.60163 | 101638.967 | 98.48 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.5060890 | 13.77138 | 111073.703 | 94.95 | | ^1A2 | 2 | 0.5089004 | 13.84788 | 111690.716 | 95.14 | | ^1A2 | 3 | 0.5457850 | 14.85157 | 119785.969 | 95.22 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.4937856 | 13.43659 | 108373.413 | 98.71 | | ^3A2 | 2 | 0.5099994 | 13.87779 | 111931.936 | 98.47 | | ^3A2 | 3 | 0.5247386 | 14.27886 | 115166.816 | 98.83 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -459.9190373750 2 ^1A1 -459.8568252557 3 ^1A1 -459.8131559392 1 ^3A1 -460.0072478087 2 ^3A1 -459.8882292975 3 ^3A1 -459.8691088808 1 ^1B1 -460.0830208171 2 ^1B1 -459.9389385602 3 ^1B1 -459.8917962965 1 ^3B1 -460.1030647634 2 ^3B1 -459.9587846926 3 ^3B1 -459.8998150718 1 ^1B2 -460.0830208171 2 ^1B2 -459.9389385602 3 ^1B2 -459.8917962965 1 ^3B2 -460.1030647634 2 ^3B2 -459.9587846926 3 ^3B2 -459.8998150718 1 ^1A2 -459.8568272498 2 ^1A2 -459.8540159330 3 ^1A2 -459.8171312463 1 ^3A2 -459.8691306760 2 ^3A2 -459.8529168554 3 ^3A2 -459.8381776558 1 a.u. = 27.21138 eV. 1 a.u. = 219474.62934 cm-1. ******************************************************************************* ******************************************************************************* * * * * * END OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* CPU and wall time for CC : 9139.285 2750.048 Date and time (Linux) : Wed Jan 22 19:24:10 2020 Host name : nazare086.cluster .-------------------------------------. | End of Coupled Cluster Section (CC) | `-------------------------------------' Total CPU time used in DALTON: 2 hours 32 minutes 23 seconds Total wall time used in DALTON: 45 minutes 51 seconds Date and time (Linux) : Wed Jan 22 19:24:10 2020 Host name : nazare086.cluster