************************************************************************ *************** 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) : Thu Jan 16 08:26:29 2020 Host name : nazare094.cluster * Work memory size : 1280000000 = 9.537 gigabytes. * Directories for basis set searches: 1) /home/CEISAM/jacquemin-d/TITOU/HCl/TZ-FC 2) /home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis Compilation information ----------------------- Who compiled | blondel-a Host | jaws.cluster System | Linux-3.10.0-862.9.1.el7.x86_64 CMake generator | Unix Makefiles Processor | x86_64 64-bit integers | ON MPI | OFF Fortran compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/ifort Fortran compiler version | ifort (IFORT) 18.0.3 20180410 C compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/icc C compiler version | icc (ICC) 18.0.3 20180410 C++ compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/icpc C++ compiler version | icpc (ICC) 18.0.3 20180410 Static linking | ON Last Git revision | 9303ffee678b31bc7478a34c517e03bc6fdd0083 Git branch | master Configuration time | 2018-07-26 15:11:23.544354 Content of the .dal input file ---------------------------------- **DALTON INPUT .RUN WAVE FUNCTIONS **INTEGRALS .DIPLEN .DEROVL .DERHAM **WAVE FUNCTIONS .CC *CC INP .CC2 .CCSD .CC3 .FREEZE 5 0 *CCEXCI .NCCEXCI 3 3 3 3 3 3 3 3 **END OF DALTON INPUT Content of the .mol file ---------------------------- BASIS cc-pVTZ 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 1.200 ******************************************************************* *********** Output from DALTON general input processing *********** ******************************************************************* -------------------------------------------------------------------------------- Overall default print level: 0 Print level for DALTON.STAT: 1 HERMIT 1- and 2-electron integral sections will be executed "Old" integral transformation used (limited to max 255 basis functions) Wave function sections will be executed (SIRIUS module) -------------------------------------------------------------------------------- **************************************************************************** *************** Output of molecule and basis set information *************** **************************************************************************** The two title cards from your ".mol" input: ------------------------------------------------------------------------ 1: 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-pVTZ" 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-pVTZ" SYMADD: Requested addition of symmetry -------------------------------------- Symmetry test threshold: 5.00E-06 @ The molecule is centered at center of mass and rotated @ so principal axes of inertia are along coordinate axes. Symmetry class found: C(oo,v) Symmetry Independent Centres ---------------------------- 17 : 0.00000000 0.00000000 0.03361594 Isotope 1 1 : 0.00000000 0.00000000 -1.16638406 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-pVTZ" from the basis set library. label atoms charge prim cont basis ---------------------------------------------------------------------- H 1 1.0000 17 15 [5s2p1d|3s2p1d] Cl 1 17.0000 64 39 [15s9p2d1f|5s4p2d1f] ---------------------------------------------------------------------- total: 2 18.0000 81 54 ---------------------------------------------------------------------- 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 -1.1663840558 Cl : 4 x 0.0000000000 5 y 0.0000000000 6 z 0.0336159442 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 : 0.635013 0.000000 Max interatomic separation is 0.6350 Angstrom ( 1.2000 Bohr) between atoms 2 and 1, "Cl " and "H ". Min HX interatomic separation is 0.6350 Angstrom ( 1.2000 Bohr) @ WARNING: Number of short HX and YX bond lengths: 1 0 @ WARNING: If not intentional, maybe your coordinates were in Angstrom, @ WARNING: but "Angstrom" was not specified in .mol file Bond distances (Angstrom): -------------------------- atom 1 atom 2 distance ------ ------ -------- bond distance: Cl H 0.635013 Principal moments of inertia (u*A**2) and principal axes -------------------------------------------------------- IA 0.000000 0.000000 0.000000 1.000000 IB 0.395012 0.000000 1.000000 0.000000 IC 0.395012 1.000000 0.000000 0.000000 Rotational constants -------------------- @ The molecule is linear. B = 1279401.88 MHz ( 42.676253 cm-1) @ Nuclear repulsion energy : 14.166666666667 Hartree Symmetry Orbitals ----------------- Number of orbitals in each symmetry: 26 12 12 4 Symmetry A1 ( 1) 1 H s 1 2 H s 2 3 H s 3 4 H pz 6 5 H pz 9 6 H dxx 10 7 H dyy 13 8 H dzz 15 9 Cl s 16 10 Cl s 17 11 Cl s 18 12 Cl s 19 13 Cl s 20 14 Cl pz 23 15 Cl pz 26 16 Cl pz 29 17 Cl pz 32 18 Cl dxx 33 19 Cl dyy 36 20 Cl dzz 38 21 Cl dxx 39 22 Cl dyy 42 23 Cl dzz 44 24 Cl fxxz 47 25 Cl fyyz 52 26 Cl fzzz 54 Symmetry B1 ( 2) 27 H px 4 28 H px 7 29 H dxz 12 30 Cl px 21 31 Cl px 24 32 Cl px 27 33 Cl px 30 34 Cl dxz 35 35 Cl dxz 41 36 Cl fxxx 45 37 Cl fxyy 48 38 Cl fxzz 50 Symmetry B2 ( 3) 39 H py 5 40 H py 8 41 H dyz 14 42 Cl py 22 43 Cl py 25 44 Cl py 28 45 Cl py 31 46 Cl dyz 37 47 Cl dyz 43 48 Cl fxxy 46 49 Cl fyyy 51 50 Cl fyzz 53 Symmetry A2 ( 4) 51 H dxy 11 52 Cl dxy 34 53 Cl dxy 40 54 Cl fxyz 49 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 -0.59491300 -1.51211793 -5.04388250 Threshold for neglecting two-electron integrals: 1.00D-12 HERMIT - Number of two-electron integrals written: 254779 ( 23.1% ) HERMIT - Megabytes written: 2.920 Time used in TWOINT is 0.28 seconds Total CPU time used in HERMIT: 0.32 seconds Total wall time used in HERMIT: 0.12 seconds .----------------------------------. | End of Integral Section (HERMIT) | `----------------------------------' .--------------------------------------------. | Starting in Wave Function Section (SIRIUS) | `--------------------------------------------' NCCEXCI for singlet: 3 3 3 3 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 -104.885553 -10.730503 -8.078089 -2.659900 -0.624623 -0.240388 -0.222224 -0.027407 -0.007460 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) : Thu Jan 16 08:26:29 2020 Host name : nazare094.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 54 | 26 12 12 4 @ Number of basis functions 54 | 26 12 12 4 ** 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 ) @ 1 -458.620319782 2.81D+00 -4.59D+02 5 2 2 0 Virial theorem: -V/T = 1.997534 @ MULPOP H 0.44; Cl -0.44; 1 Level shift: doubly occupied orbital energies shifted by -2.00D-01 ----------------------------------------------------------------------------- @ 2 -458.999762235 6.32D-01 -3.79D-01 5 2 2 0 Virial theorem: -V/T = 1.988900 @ MULPOP H 0.04; Cl -0.04; 2 Level shift: doubly occupied orbital energies shifted by -5.00D-02 ----------------------------------------------------------------------------- @ 3 -459.020337331 1.45D-01 -2.06D-02 5 2 2 0 Virial theorem: -V/T = 1.991152 @ MULPOP H 0.02; Cl -0.02; 3 Level shift: doubly occupied orbital energies shifted by -1.25D-02 ----------------------------------------------------------------------------- @ 4 -459.022350537 2.95D-02 -2.01D-03 5 2 2 0 Virial theorem: -V/T = 1.990854 @ MULPOP H 0.03; Cl -0.03; ----------------------------------------------------------------------------- @ 5 -459.022466797 4.94D-03 -1.16D-04 5 2 2 0 Virial theorem: -V/T = 1.990853 @ MULPOP H 0.04; Cl -0.04; ----------------------------------------------------------------------------- @ 6 -459.022470747 1.05D-03 -3.95D-06 5 2 2 0 Virial theorem: -V/T = 1.990853 @ MULPOP H 0.04; Cl -0.04; ----------------------------------------------------------------------------- @ 7 -459.022470918 1.86D-04 -1.70D-07 5 2 2 0 Virial theorem: -V/T = 1.990854 @ MULPOP H 0.04; Cl -0.04; ----------------------------------------------------------------------------- @ 8 -459.022470922 3.89D-05 -4.32D-09 5 2 2 0 Virial theorem: -V/T = 1.990853 @ MULPOP H 0.04; Cl -0.04; ----------------------------------------------------------------------------- @ 9 -459.022470922 2.71D-06 -1.33D-10 5 2 2 0 Virial theorem: -V/T = 1.990853 @ MULPOP H 0.04; Cl -0.04; ----------------------------------------------------------------------------- @ 10 -459.022470922 3.59D-07 -7.96D-13 5 2 2 0 @ *** DIIS converged in 10 iterations ! @ Converged SCF energy, gradient: -459.022470921980 3.59D-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 -104.80180532 -10.59869021 -8.08850860 -1.32024791 -0.71466665 0.14852891 0.32342246 0.44602949 0.64547851 0.69122724 1.08302831 1.49897707 1.54925620 1.98498887 2.20511130 2.36483830 2.76715100 3.49602088 3.85917332 4.23432100 4.36930865 4.61009485 5.64751650 8.80961303 11.54580902 2 B1 -8.04276352 -0.49717339 0.41962715 0.60357181 1.25825600 1.71507150 2.10649350 2.39343170 2.88164210 4.10530298 4.37041996 6.00509186 3 B2 -8.04276352 -0.49717339 0.41962715 0.60357181 1.25825600 1.71507150 2.10649350 2.39343170 2.88164210 4.10530298 4.37041996 6.00509186 4 A2 0.64547851 2.20511130 2.36483830 4.23432100 E(LUMO) : 0.14852891 au (symmetry 1) - E(HOMO) : -0.49717339 au (symmetry 2) ------------------------------------------ gap : 0.64570230 au --- Writing SIRIFC interface file CPU and wall time for SCF : 0.115 0.029 .-----------------------------------. | --- Final results from SIRIUS --- | `-----------------------------------' @ Spin multiplicity: 1 @ Spatial symmetry: 1 ( irrep A1 in C2v ) @ Total charge of molecule: 0 @ Final HF energy: -459.022470921980 @ Nuclear repulsion: 14.166666666667 @ Electronic energy: -473.189137588647 @ Final gradient norm: 0.000000358961 Date and time (Linux) : Thu Jan 16 08:26:29 2020 Host name : nazare094.cluster INFO: Sorry, plot of MOs with Molden is only implemented for spherical GTOs File label for MO orbitals: 16Jan20 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 0.0002 -0.0571 -0.1209 1.2224 0.8645 0.0656 0.3394 2 H :s -0.0000 0.0137 0.0360 -0.5398 -0.2336 -0.8174 2.2069 3 H :s -0.0000 0.0217 0.0485 -0.4842 -0.3767 -4.2049 1.5199 4 H :pz 0.0000 -0.0102 -0.0195 0.0756 0.0555 0.0587 0.0343 5 H :pz 0.0000 -0.0074 -0.0123 0.0141 0.0140 -0.3278 0.0844 6 H :dxx 0.0000 0.0010 0.0019 -0.0118 -0.0139 -0.0295 -0.0481 7 H :dyy 0.0000 0.0010 0.0019 -0.0118 -0.0139 -0.0295 -0.0481 8 H :dzz 0.0000 -0.0031 -0.0053 0.0152 0.0107 -0.0153 -0.0509 9 Cl :s 1.0000 0.0014 0.0007 -0.0005 -0.0001 0.0019 -0.0209 10 Cl :s -0.0002 -0.9914 0.0265 -0.0177 -0.0053 0.0527 -0.1431 11 Cl :s -0.0011 0.0088 -0.0024 0.8937 -0.3998 0.4126 -0.3937 12 Cl :s -0.0001 0.0104 0.0325 -0.1120 -0.1098 -0.5478 -0.0854 13 Cl :s 0.0003 -0.0011 -0.0114 -0.0852 -0.0923 5.9597 -2.6386 14 Cl :pz -0.0000 0.0164 0.9944 0.0983 0.1182 0.0558 -0.1229 15 Cl :pz 0.0002 -0.0132 -0.0041 -0.1904 -0.5730 0.1116 -0.6837 16 Cl :pz 0.0000 -0.0032 -0.0156 -0.0074 -0.0721 -0.1232 0.2920 17 Cl :pz -0.0001 0.0043 -0.0002 0.0386 0.0209 -1.3078 2.4273 18 Cl :dxx 0.0002 0.0007 0.0025 -0.0172 -0.0258 -0.0752 -0.0535 19 Cl :dyy 0.0002 0.0007 0.0025 -0.0172 -0.0258 -0.0752 -0.0535 20 Cl :dzz 0.0002 0.0015 0.0049 0.0158 0.0229 -0.0760 0.0533 21 Cl :dxx 0.0001 0.0006 0.0049 -0.0186 -0.0378 -0.4843 -0.0276 22 Cl :dyy 0.0001 0.0006 0.0049 -0.0186 -0.0378 -0.4843 -0.0276 23 Cl :dzz 0.0001 0.0004 0.0042 0.0172 0.0132 -0.3347 -0.0704 24 Cl :fxxz -0.0000 0.0003 -0.0007 -0.0041 -0.0079 -0.0443 0.0586 25 Cl :fyyz -0.0000 0.0003 -0.0007 -0.0041 -0.0079 -0.0443 0.0586 26 Cl :fzzz -0.0000 0.0007 -0.0002 -0.0125 -0.0186 -0.0481 0.0666 Orbital 8 9 10 11 12 13 14 1 H :s 0.0377 -0.0000 0.4309 1.3211 2.5074 -1.2276 1.6756 2 H :s 2.4939 -0.0000 2.1283 -5.8296 -1.9445 3.2200 -1.9753 3 H :s 2.8209 0.0000 4.8897 -1.0100 -2.9579 -1.4171 2.5064 4 H :pz 0.0410 0.0000 -0.1558 0.2267 -0.1568 0.1373 -0.3832 5 H :pz 0.4631 -0.0000 0.8704 1.7861 -1.5398 1.4098 0.3798 6 H :dxx -0.0342 0.0115 0.0846 0.0272 0.2137 -0.1346 0.2162 7 H :dyy -0.0342 -0.0115 0.0846 0.0272 0.2137 -0.1346 0.2162 8 H :dzz 0.0051 -0.0000 0.0044 0.3003 0.1375 -0.0726 0.0783 9 Cl :s -0.0155 0.0000 -0.0188 0.0318 0.1013 -0.0008 -0.0593 10 Cl :s -0.2064 0.0000 -0.1848 0.2192 0.9376 0.2585 -0.5421 11 Cl :s -0.2748 0.0000 -0.0625 0.5413 2.6635 1.3907 -1.6623 12 Cl :s 1.1693 -0.0000 1.7359 -0.9658 -1.6895 -3.1479 2.4483 13 Cl :s -9.4294 -0.0000 -13.0309 3.4356 7.6765 8.7163 -9.3088 14 Cl :pz 1.1718 -0.0000 -0.4190 -1.1147 1.4776 -1.8356 -3.4967 15 Cl :pz 4.3846 -0.0000 -1.7903 -4.1890 5.0551 -5.6962 -11.2937 16 Cl :pz -1.4750 0.0000 0.6830 1.6772 -2.2353 3.1342 5.1604 17 Cl :pz -0.8900 0.0000 3.3153 -0.1272 -2.7249 1.8572 5.8720 18 Cl :dxx 0.1764 -0.0875 0.2466 -0.0905 -0.4421 -0.4209 0.0748 19 Cl :dyy 0.1764 0.0875 0.2466 -0.0905 -0.4421 -0.4209 0.0748 20 Cl :dzz 0.2765 -0.0000 0.1699 0.0790 -0.0698 -0.5763 0.7137 21 Cl :dxx 0.9652 -0.4478 1.5068 -0.4775 -1.3491 -2.1958 1.8703 22 Cl :dyy 0.9652 0.4478 1.5068 -0.4775 -1.3491 -2.1958 1.8703 23 Cl :dzz 1.0595 0.0000 0.7433 1.0151 -2.5348 -1.5985 1.2987 24 Cl :fxxz -0.1285 0.0139 0.1674 0.1038 -0.1201 0.3376 0.7230 25 Cl :fyyz -0.1285 -0.0139 0.1674 0.1038 -0.1201 0.3376 0.7230 26 Cl :fzzz -0.1407 0.0000 0.1919 -0.0317 -0.1724 0.3879 0.6926 Orbital 15 6 H :dxx 0.0593 7 H :dyy -0.0593 18 Cl :dxx 0.5936 19 Cl :dyy -0.5936 21 Cl :dxx -0.4453 22 Cl :dyy 0.4453 Molecular orbitals for symmetry species 2 (B1 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 H :px 0.0021 0.0247 0.0530 -0.0310 0.1915 0.0520 0.0166 2 H :px 0.0016 0.0380 0.2662 -0.4272 4.3023 -0.4413 -0.4421 3 H :dxz 0.0016 0.0087 0.0541 -0.0620 0.3472 0.0787 -0.2399 4 Cl :px 1.0061 -0.0193 1.1496 0.3627 -1.6437 4.0557 0.6599 5 Cl :px 0.0230 0.9310 4.5596 1.3545 -5.8525 12.8839 2.1287 6 Cl :px -0.0099 0.0142 -1.6827 -0.4224 1.5595 -6.2479 -0.8028 7 Cl :px -0.0108 0.0204 -3.2371 -0.6011 1.6016 -5.5931 -0.8359 8 Cl :dxz -0.0005 -0.0113 0.0147 0.1434 0.3156 0.1799 -1.2881 9 Cl :dxz 0.0014 -0.0042 0.0624 0.6411 2.4006 -0.3811 0.6997 10 Cl :fxxx -0.0020 0.0001 -0.1884 -0.0384 0.0784 -0.7006 -0.1286 11 Cl :fxyy -0.0020 0.0001 -0.1884 -0.0384 0.0784 -0.7006 -0.1286 12 Cl :fxzz -0.0022 0.0017 -0.2165 -0.0275 -0.1542 -0.7813 0.0112 Orbital 8 9 10 11 12 1 H :px 0.0000 0.4022 0.2409 -0.6569 2.9593 2 H :px 0.0000 3.4853 -1.4112 0.8442 2.6507 3 H :dxz 0.0000 0.4411 -1.4105 0.4933 2.0665 4 Cl :px -0.0000 -1.9293 -0.9036 -3.0636 -1.0148 5 Cl :px -0.0000 -6.4427 -4.0333 -12.3094 -4.2248 6 Cl :px 0.0000 2.0755 2.0600 3.7135 -1.0392 7 Cl :px 0.0000 2.0682 1.8447 4.8366 1.3232 8 Cl :dxz 0.0000 0.1345 -0.3825 -0.2004 2.3986 9 Cl :dxz 0.0000 2.0511 -0.3585 0.2852 1.1448 10 Cl :fxxx -0.2041 0.3472 0.5112 0.9489 0.2527 11 Cl :fxyy 0.6124 0.3472 0.5112 0.9489 0.2527 12 Cl :fxzz -0.0000 -0.8764 0.2627 1.1660 -0.7957 Molecular orbitals for symmetry species 3 (B2 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 H :py 0.0021 0.0247 0.0530 -0.0310 0.1915 0.0520 0.0166 2 H :py 0.0016 0.0380 0.2662 -0.4272 4.3023 -0.4413 -0.4421 3 H :dyz 0.0016 0.0087 0.0541 -0.0620 0.3472 0.0787 -0.2399 4 Cl :py 1.0061 -0.0193 1.1496 0.3627 -1.6437 4.0557 0.6599 5 Cl :py 0.0230 0.9310 4.5596 1.3545 -5.8525 12.8839 2.1287 6 Cl :py -0.0099 0.0142 -1.6827 -0.4224 1.5595 -6.2479 -0.8028 7 Cl :py -0.0108 0.0204 -3.2371 -0.6011 1.6016 -5.5931 -0.8359 8 Cl :dyz -0.0005 -0.0113 0.0147 0.1434 0.3156 0.1799 -1.2881 9 Cl :dyz 0.0014 -0.0042 0.0624 0.6411 2.4006 -0.3811 0.6997 10 Cl :fxxy -0.0020 0.0001 -0.1884 -0.0384 0.0784 -0.7006 -0.1286 11 Cl :fyyy -0.0020 0.0001 -0.1884 -0.0384 0.0784 -0.7006 -0.1286 12 Cl :fyzz -0.0022 0.0017 -0.2165 -0.0275 -0.1542 -0.7813 0.0112 Orbital 8 9 10 11 12 1 H :py 0.0000 0.4022 0.2409 -0.6569 2.9593 2 H :py 0.0000 3.4853 -1.4112 0.8442 2.6507 3 H :dyz 0.0000 0.4411 -1.4105 0.4933 2.0665 4 Cl :py -0.0000 -1.9293 -0.9036 -3.0636 -1.0148 5 Cl :py -0.0000 -6.4427 -4.0333 -12.3094 -4.2248 6 Cl :py 0.0000 2.0755 2.0600 3.7135 -1.0392 7 Cl :py 0.0000 2.0682 1.8447 4.8366 1.3232 8 Cl :dyz 0.0000 0.1345 -0.3825 -0.2004 2.3986 9 Cl :dyz 0.0000 2.0511 -0.3585 0.2852 1.1448 10 Cl :fxxy 0.6124 0.3472 0.5112 0.9489 0.2527 11 Cl :fyyy -0.2041 0.3472 0.5112 0.9489 0.2527 12 Cl :fyzz -0.0000 -0.8764 0.2627 1.1660 -0.7957 Molecular orbitals for symmetry species 4 (A2 ) ------------------------------------------------ Orbital 1 2 3 4 1 H :dxy -0.0229 -0.1187 0.0308 1.6175 2 Cl :dxy 0.1749 -1.1871 0.0840 -0.6573 3 Cl :dxy 0.8957 0.8906 -0.0588 -0.2424 4 Cl :fxyz -0.0278 0.0033 1.0158 0.9768 Total CPU time used in SIRIUS : 0.15 seconds Total wall time used in SIRIUS : 0.04 seconds Date and time (Linux) : Thu Jan 16 08:26:29 2020 Host name : nazare094.cluster NOTE: 1 informational messages have been issued. Check output, result, and error files for "INFO". NOTE: 1 warnings have been issued. Check output, result, and error files for "WARNING". .---------------------------------------. | End of Wave Function Section (SIRIUS) | `---------------------------------------' .------------------------------------------. | Starting in Coupled Cluster Section (CC) | `------------------------------------------' ******************************************************************************* ******************************************************************************* * * * * * START OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* I am freezing! Freezing HF-orbital 1 of symmetry 1 and with orbital energy -104.8018 Freezing HF-orbital 2 of symmetry 1 and with orbital energy -10.5987 Freezing HF-orbital 3 of symmetry 1 and with orbital energy -8.0885 Freezing HF-orbital 39 of symmetry 3 and with orbital energy -8.0428 Freezing HF-orbital 27 of symmetry 2 and with orbital energy -8.0428 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 : 62 Number of t2 amplitudes : 4429 Total number of amplitudes in ccsd : 4491 Iter. 1: Coupled cluster MP2 energy : -459.2283023776578261 Iter. 1: Coupled cluster CC2 energy : -459.2282893816723117 Iter. 2: Coupled cluster CC2 energy : -459.2287266206780032 Iter. 3: Coupled cluster CC2 energy : -459.2287754784110803 Iter. 4: Coupled cluster CC2 energy : -459.2287712276569209 Iter. 5: Coupled cluster CC2 energy : -459.2287712617987836 Iter. 6: Coupled cluster CC2 energy : -459.2287713654272352 Iter. 7: Coupled cluster CC2 energy : -459.2287713577819090 CC2 energy converged to within 0.10D-07 is -459.228771357782 Final 2-norm of the CC vector function: 9.52246619D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -459.0224709220 Total MP2 energy: -459.2283023777 Total CC2 energy: -459.2287713578 +--------------------------------------------+ ! 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: 4491 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 22 Start vector guessed from diagonal ... selected element no. 53 Start vector guessed from diagonal ... selected element no. 43 SYMMETRY CLASS NR. 1 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5861643947 15.9503445544 2 0.6193776118 16.8541221646 3 0.6651770281 18.1003876788 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -458.642606963080198 @@ 1 2 -458.609393746023386 @@ 1 3 -458.563594329697878 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.9503 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.0043 % Double Excitation Contribution : 3.9957 % ||T1||/||T2|| : 4.9017 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 | 22 | | 0.967433 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 2 2 | 24 22 | 298 | -0.065136 | | 2 1 2 1 | 1 1 1 2 | 43 22 | 925 | 0.061536 | | 2 1 2 1 | 2 1 1 2 | 44 22 | 968 | 0.050959 | | 3 1 3 1 | 1 1 1 2 | 53 22 | 1400 | 0.061536 | | 3 1 3 1 | 2 1 1 2 | 54 22 | 1453 | 0.050959 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9762 Printed all single excitations greater than 0.195964 Printed all double excitations greater than 0.039979 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.8541 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0276 % Double Excitation Contribution : 1.9724 % ||T1||/||T2|| : 7.0498 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 | 43 | | -0.694752 | | 3 3 | 1 1 | 53 | | 0.694752 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 1 1 1 1 | 43 43 | 946 | -0.042141 | | 3 3 3 3 | 1 1 1 1 | 53 53 | 1431 | 0.042141 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9843 Printed all single excitations greater than 0.198018 Printed all double excitations greater than 0.028089 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 18.1004 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.2541 % Double Excitation Contribution : 2.7459 % ||T1||/||T2|| : 5.9513 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 2 | 23 | | -0.641670 | | 2 2 | 1 1 | 43 | | 0.494373 | | 3 3 | 1 1 | 53 | | 0.494373 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 53 43 | 1421 | 0.047269 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9501 Printed all single excitations greater than 0.197235 Printed all double excitations greater than 0.033142 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 8920 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 22 Start vector guessed from diagonal ... selected element no. 53 Start vector guessed from diagonal ... selected element no. 43 SYMMETRY CLASS NR. 1 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5609904647 15.2653270725 2 0.5799058321 15.7800404032 3 0.5995617633 16.3149054993 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -458.667780893102019 @@ 1 2 -458.648865525668498 @@ 1 3 -458.629209594461145 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.2653 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3798 % Double Excitation Contribution (+/-): 0.1959 % / 0.4242 % ||T1||/||T2|| : 12.6588 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 | 22 | | 0.616945 | | 2 2 | 1 1 | 43 | | -0.526491 | | 3 3 | 1 1 | 53 | | -0.526491 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 2 2 | 24 22 | (-) 298 | -0.018070 | | 2 1 2 1 | 1 1 1 2 | 43 22 | (-) 925 | 0.017726 | | 2 1 2 1 | 2 1 1 2 | 44 22 | (-) 968 | 0.016233 | | 3 1 3 1 | 1 1 1 2 | 53 22 | (-) 1400 | 0.017726 | | 3 1 3 1 | 2 1 1 2 | 54 22 | (-) 1453 | 0.016233 | | 3 2 3 2 | 1 1 1 1 | 53 43 | (+) 1421 | -0.018886 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9679 Printed all single excitations greater than 0.199379 Printed all double excitations greater than 0.015750 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.7800 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1049 % Double Excitation Contribution (+/-): 0.2278 % / 0.6673 % ||T1||/||T2|| : 10.5222 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 | 22 | | 0.675692 | | 1 1 | 2 2 | 23 | | 0.260458 | | 1 1 | 3 2 | 24 | | 0.206846 | | 2 2 | 1 1 | 43 | | 0.359815 | | 2 2 | 2 1 | 44 | | -0.275110 | | 3 3 | 1 1 | 53 | | 0.359815 | | 3 3 | 2 1 | 54 | | -0.275110 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 2 2 | 24 22 | (-) 298 | -0.020070 | | 2 1 2 1 | 1 1 1 2 | 43 22 | (-) 925 | 0.022296 | | 3 1 3 1 | 1 1 1 2 | 53 22 | (-) 1400 | 0.022296 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9894 Printed all single excitations greater than 0.199103 Printed all double excitations greater than 0.018922 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.3149 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3915 % Double Excitation Contribution (+/-): 0.1487 % / 0.4598 % ||T1||/||T2|| : 12.7807 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 | 43 | | 0.688779 | | 3 3 | 1 1 | 53 | | -0.688779 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 53 43 | (-) 1421 | 0.030592 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9746 Printed all single excitations greater than 0.199391 Printed all double excitations greater than 0.015601 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 4095 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 21 Start vector guessed from diagonal ... selected element no. 22 Start vector guessed from diagonal ... selected element no. 23 SYMMETRY CLASS NR. 2 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3952445195 10.7551504769 2 0.5100336389 13.8787213079 3 0.6193659450 16.8538046960 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -458.833526838284570 @@ 2 2 -458.718737718888690 @@ 2 3 -458.609405412780177 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.7552 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.3208 % Double Excitation Contribution : 2.6792 % ||T1||/||T2|| : 6.0269 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 | 21 | | 0.975137 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 3 8 1 2 | 23 29 | 1283 | 0.076492 | | 1 1 2 1 | 13 8 1 2 | 33 29 | 1293 | 0.057613 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9798 Printed all single excitations greater than 0.197303 Printed all double excitations greater than 0.032737 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.8787 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7456 % Double Excitation Contribution : 2.2544 % ||T1||/||T2|| : 6.5846 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 | 22 | | 0.933834 | | 1 2 | 3 1 | 23 | | 0.227858 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 10 9 2 2 | 20 30 | 1325 | 0.047780 | | 2 1 1 1 | 5 10 1 2 | 5 31 | 1355 | 0.036486 | | 1 1 2 1 | 20 9 1 2 | 40 30 | 1345 | 0.046331 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9642 Printed all single excitations greater than 0.197733 Printed all double excitations greater than 0.030030 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.8538 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.4114 % Double Excitation Contribution : 2.5886 % ||T1||/||T2|| : 6.1344 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 | 22 | | -0.265687 | | 1 2 | 3 1 | 23 | | 0.926852 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 11 2 2 | 12 32 | 1407 | 0.056377 | | 1 1 2 1 | 2 11 1 2 | 22 32 | 1417 | 0.037364 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9666 Printed all single excitations greater than 0.197394 Printed all double excitations greater than 0.032179 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 8145 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 21 Start vector guessed from diagonal ... selected element no. 22 Start vector guessed from diagonal ... selected element no. 23 SYMMETRY CLASS NR. 2 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3835191331 10.4360864831 2 0.4685864632 12.7508862868 3 0.5991751036 16.3043839531 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -458.845252224665387 @@ 2 2 -458.760184894543102 @@ 2 3 -458.629596254182559 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.4361 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2114 % Double Excitation Contribution (+/-): 0.2152 % / 0.5734 % ||T1||/||T2|| : 11.2164 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 | 21 | | 0.971368 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 3 8 1 2 | 23 29 | (-) 1283 | -0.029942 | | 1 1 2 1 | 13 8 1 2 | 33 29 | (+) 1293 | 0.021526 | | 1 1 2 1 | 13 8 1 2 | 33 29 | (-) 1293 | -0.028142 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9725 Printed all single excitations greater than 0.199210 Printed all double excitations greater than 0.017761 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.7509 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4566 % Double Excitation Contribution (+/-): 0.1281 % / 0.4153 % ||T1||/||T2|| : 13.5286 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 | 22 | | 0.884372 | | 1 2 | 3 1 | 23 | | 0.345908 | | 1 2 | 5 1 | 25 | | -0.216318 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 10 1 2 | 5 31 | (-) 1355 | -0.015580 | | 1 1 2 1 | 20 9 1 2 | 40 30 | (-) 1345 | -0.020705 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9743 Printed all single excitations greater than 0.199456 Printed all double excitations greater than 0.014743 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.3044 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2715 % Double Excitation Contribution (+/-): 0.1844 % / 0.5441 % ||T1||/||T2|| : 11.6736 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 | 22 | | -0.401288 | | 1 2 | 3 1 | 23 | | 0.882398 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 11 2 2 | 12 32 | (-) 1407 | -0.019010 | | 1 1 2 1 | 20 9 1 2 | 40 30 | (-) 1345 | 0.017831 | | 1 1 2 1 | 17 10 1 2 | 37 31 | (-) 1387 | -0.017656 | | 1 1 2 1 | 2 11 1 2 | 22 32 | (-) 1417 | -0.018242 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9700 Printed all single excitations greater than 0.199270 Printed all double excitations greater than 0.017070 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 4095 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 25 Start vector guessed from diagonal ... selected element no. 26 Start vector guessed from diagonal ... selected element no. 27 SYMMETRY CLASS NR. 3 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3952445195 10.7551504769 2 0.5100336389 13.8787213079 3 0.6193659450 16.8538046960 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -458.833526838284513 @@ 3 2 -458.718737718888690 @@ 3 3 -458.609405412780177 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.7552 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.3208 % Double Excitation Contribution : 2.6792 % ||T1||/||T2|| : 6.0269 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 | 25 | | 0.975137 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 14 1 2 | 1 35 | 1531 | 0.057613 | | 3 1 1 1 | 1 14 2 2 | 11 35 | 1541 | 0.076492 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9798 Printed all single excitations greater than 0.197303 Printed all double excitations greater than 0.032737 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.8787 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7456 % Double Excitation Contribution : 2.2544 % ||T1||/||T2|| : 6.5846 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 | 26 | | 0.933834 | | 1 3 | 3 1 | 27 | | 0.227858 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 8 15 2 2 | 18 36 | 1593 | 0.036486 | | 1 1 3 1 | 19 14 1 2 | 43 35 | 1573 | 0.047780 | | 1 1 3 1 | 4 15 1 2 | 28 36 | 1603 | 0.046331 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9642 Printed all single excitations greater than 0.197733 Printed all double excitations greater than 0.030030 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.8538 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.4114 % Double Excitation Contribution : 2.5886 % ||T1||/||T2|| : 6.1344 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 | 26 | | -0.265687 | | 1 3 | 3 1 | 27 | | 0.926852 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 11 16 1 2 | 35 37 | 1655 | 0.037364 | | 1 1 3 1 | 21 16 1 2 | 45 37 | 1665 | 0.056377 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9666 Printed all single excitations greater than 0.197394 Printed all double excitations greater than 0.032179 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 8145 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 25 Start vector guessed from diagonal ... selected element no. 26 Start vector guessed from diagonal ... selected element no. 27 SYMMETRY CLASS NR. 3 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3835191331 10.4360864831 2 0.4685864632 12.7508862868 3 0.5991751036 16.3043839531 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -458.845252224665387 @@ 3 2 -458.760184894543102 @@ 3 3 -458.629596254182559 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.4361 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2114 % Double Excitation Contribution (+/-): 0.2152 % / 0.5734 % ||T1||/||T2|| : 11.2164 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 | 25 | | 0.971368 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 14 1 2 | 1 35 | (-) 1531 | -0.028142 | | 3 1 1 1 | 1 14 2 2 | 11 35 | (-) 1541 | -0.029942 | | 2 1 3 2 | 1 10 1 1 | 19 30 | (+) 3621 | -0.021526 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9725 Printed all single excitations greater than 0.199210 Printed all double excitations greater than 0.017761 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.7509 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4566 % Double Excitation Contribution (+/-): 0.1281 % / 0.4153 % ||T1||/||T2|| : 13.5286 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 | 26 | | 0.884372 | | 1 3 | 3 1 | 27 | | 0.345908 | | 1 3 | 5 1 | 29 | | -0.216318 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 8 15 2 2 | 18 36 | (-) 1593 | -0.015580 | | 1 1 3 1 | 4 15 1 2 | 28 36 | (-) 1603 | -0.020705 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9743 Printed all single excitations greater than 0.199456 Printed all double excitations greater than 0.014743 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.3044 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2715 % Double Excitation Contribution (+/-): 0.1844 % / 0.5441 % ||T1||/||T2|| : 11.6736 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 | 26 | | -0.401288 | | 1 3 | 3 1 | 27 | | 0.882398 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 16 2 2 | 15 37 | (-) 1635 | -0.017656 | | 1 1 3 1 | 4 15 1 2 | 28 36 | (-) 1603 | 0.017831 | | 1 1 3 1 | 11 16 1 2 | 35 37 | (-) 1655 | -0.018242 | | 1 1 3 1 | 21 16 1 2 | 45 37 | (-) 1665 | -0.019010 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9700 Printed all single excitations greater than 0.199270 Printed all double excitations greater than 0.017070 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 3789 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 9 Start vector guessed from diagonal ... selected element no. 19 Start vector guessed from diagonal ... selected element no. 10 SYMMETRY CLASS NR. 4 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.6193774552 16.8541179047 2 0.6219004053 16.9227708691 3 0.6884614056 18.7339878225 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -458.609393902572151 @@ 4 2 -458.606870952475788 @@ 4 3 -458.540309952145435 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.8541 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.6072 % Double Excitation Contribution : 2.3928 % ||T1||/||T2|| : 6.3869 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 | 19 | | 0.693262 | | 3 2 | 1 1 | 9 | | 0.693261 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 3 20 2 1 | 7 20 | 2564 | 0.044747 | | 3 1 2 1 | 9 20 1 1 | 17 20 | 2574 | 0.039355 | | 3 1 2 1 | 3 21 1 2 | 11 42 | 3184 | 0.039354 | | 2 1 3 1 | 3 21 1 2 | 21 42 | 3194 | 0.044747 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9840 Printed all single excitations greater than 0.197593 Printed all double excitations greater than 0.030937 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.9228 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7367 % Double Excitation Contribution : 2.2633 % ||T1||/||T2|| : 6.5713 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 | 19 | | 0.689665 | | 3 2 | 1 1 | 9 | | -0.689663 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 3 20 2 1 | 7 20 | 2564 | -0.036532 | | 3 1 2 1 | 9 20 1 1 | 17 20 | 2574 | -0.036532 | | 3 1 2 1 | 3 21 1 2 | 11 42 | 3184 | 0.036532 | | 2 1 3 1 | 3 21 1 2 | 21 42 | 3194 | 0.036532 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9781 Printed all single excitations greater than 0.197724 Printed all double excitations greater than 0.030089 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 18.7340 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9599 % Double Excitation Contribution : 2.0401 % ||T1||/||T2|| : 6.9295 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 | 20 | | -0.691238 | | 3 2 | 2 1 | 10 | | 0.691263 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | -0.008939 | | 3 2 1 1 | 1 2 1 1 | 1 2 | 46 | 0.008939 | | 3 2 1 1 | 2 2 2 1 | 12 2 | 57 | -0.010076 | | 3 2 1 1 | 2 2 1 2 | 2 12 | 497 | 0.010075 | | 4 2 2 1 | 2 2 1 1 | 22 2 | 67 | -0.009027 | | 4 2 2 1 | 3 2 1 1 | 23 2 | 68 | -0.007917 | | 4 2 2 1 | 4 2 1 1 | 24 2 | 69 | -0.025259 | | 4 2 2 1 | 2 2 1 2 | 22 12 | 517 | 0.010180 | | 4 2 2 1 | 3 2 1 2 | 23 12 | 518 | 0.013218 | | 4 2 2 1 | 4 2 1 2 | 24 12 | 519 | 0.021487 | | 1 2 3 1 | 1 2 1 1 | 25 2 | 70 | 0.010534 | | 1 2 3 1 | 6 2 1 1 | 30 2 | 75 | 0.006919 | | 1 2 3 1 | 18 2 1 1 | 42 2 | 87 | 0.025258 | | 1 2 3 1 | 19 2 1 1 | 43 2 | 88 | -0.006919 | | 1 2 3 1 | 1 2 1 2 | 25 12 | 520 | -0.006143 | | 1 2 3 1 | 7 2 1 2 | 31 12 | 526 | -0.015287 | | 1 2 3 1 | 18 2 1 2 | 42 12 | 537 | -0.021487 | | 1 2 3 1 | 20 2 1 2 | 44 12 | 539 | -0.015287 | | 3 1 1 2 | 2 1 1 1 | 2 21 | 902 | -0.025258 | | 3 1 1 2 | 2 1 2 1 | 12 21 | 912 | 0.021484 | | 3 1 1 2 | 2 2 1 1 | 2 22 | 947 | 0.006918 | | 3 1 1 2 | 2 3 2 1 | 12 23 | 1002 | 0.015287 | | 3 1 1 2 | 2 6 1 1 | 2 26 | 1127 | 0.009026 | | 3 1 1 2 | 2 6 2 1 | 12 26 | 1137 | -0.010179 | | 3 1 1 2 | 2 7 1 1 | 2 27 | 1172 | 0.007916 | | 3 1 1 2 | 2 7 2 1 | 12 27 | 1182 | -0.013217 | | 3 1 1 2 | 2 8 1 1 | 2 28 | 1217 | -0.025258 | | 3 1 1 2 | 2 8 2 1 | 12 28 | 1227 | 0.021484 | | 3 1 1 2 | 2 9 1 1 | 2 29 | 1262 | -0.010534 | | 3 1 1 2 | 2 9 2 1 | 12 29 | 1272 | 0.006142 | | 3 1 1 2 | 2 14 1 1 | 2 34 | 1487 | 0.006919 | | 3 1 1 2 | 2 15 2 1 | 12 35 | 1542 | -0.015287 | | 4 1 2 2 | 1 1 1 1 | 21 21 | 921 | -0.007491 | | 4 1 2 2 | 3 1 1 1 | 23 21 | 923 | -0.009832 | | 4 1 2 2 | 4 3 1 1 | 24 23 | 1014 | 0.005725 | | 4 1 2 2 | 4 5 1 1 | 24 25 | 1104 | -0.007491 | | 4 1 2 2 | 4 7 1 1 | 24 27 | 1194 | -0.009831 | | 4 1 2 2 | 1 8 1 1 | 21 28 | 1236 | -0.007491 | | 4 1 2 2 | 3 8 1 1 | 23 28 | 1238 | -0.009832 | | 4 1 2 2 | 4 11 1 1 | 24 31 | 1374 | -0.011066 | | 4 1 2 2 | 4 12 1 1 | 24 32 | 1419 | 0.007575 | | 4 1 2 2 | 4 15 1 1 | 24 35 | 1554 | -0.007440 | | 4 1 2 2 | 4 16 1 1 | 24 36 | 1599 | 0.006110 | | 1 1 3 2 | 3 1 1 1 | 27 21 | 927 | -0.011067 | | 1 1 3 2 | 4 1 1 1 | 28 21 | 928 | 0.007575 | | 1 1 3 2 | 7 1 1 1 | 31 21 | 931 | 0.005724 | | 1 1 3 2 | 8 1 1 1 | 32 21 | 932 | 0.006110 | | 1 1 3 2 | 20 1 1 1 | 44 21 | 944 | 0.007440 | | 1 1 3 2 | 18 3 1 1 | 42 23 | 1032 | -0.007441 | | 1 1 3 2 | 18 5 1 1 | 42 25 | 1122 | 0.007491 | | 1 1 3 2 | 18 7 1 1 | 42 27 | 1212 | 0.009831 | | 1 1 3 2 | 3 8 1 1 | 27 28 | 1242 | -0.011067 | | 1 1 3 2 | 4 8 1 1 | 28 28 | 1243 | 0.007575 | | 1 1 3 2 | 7 8 1 1 | 31 28 | 1246 | 0.007441 | | 1 1 3 2 | 8 8 1 1 | 32 28 | 1247 | 0.006110 | | 1 1 3 2 | 20 8 1 1 | 44 28 | 1259 | 0.005724 | | 1 1 3 2 | 18 11 1 1 | 42 31 | 1392 | 0.011066 | | 1 1 3 2 | 18 12 1 1 | 42 32 | 1437 | -0.007575 | | 1 1 3 2 | 18 15 1 1 | 42 35 | 1572 | 0.005724 | | 1 1 3 2 | 18 16 1 1 | 42 36 | 1617 | -0.006110 | | 4 1 1 1 | 2 16 2 1 | 6 16 | 2451 | -0.008778 | | 4 1 1 1 | 3 20 2 1 | 7 20 | 2564 | 0.009009 | | 4 1 1 1 | 4 20 2 1 | 8 20 | 2565 | -0.010912 | | 4 1 1 1 | 2 21 1 1 | 2 21 | 2587 | -0.013908 | | 4 1 1 1 | 3 21 1 1 | 3 21 | 2588 | 0.008771 | | 4 1 1 1 | 2 1 1 2 | 2 22 | 2615 | -0.008778 | | 4 1 1 1 | 2 3 1 2 | 2 24 | 2671 | -0.009284 | | 4 1 1 1 | 2 4 1 2 | 2 25 | 2699 | -0.018380 | | 4 1 1 1 | 3 8 1 2 | 3 29 | 2812 | 0.008994 | | 4 1 1 1 | 2 8 2 2 | 6 29 | 2815 | -0.006766 | | 3 1 2 1 | 8 2 1 1 | 16 2 | 2069 | -0.013908 | | 3 1 2 1 | 4 11 1 1 | 12 11 | 2317 | 0.013178 | | 3 1 2 1 | 9 20 1 1 | 17 20 | 2574 | 0.009009 | | 3 1 2 1 | 5 1 1 2 | 13 22 | 2626 | 0.014065 | | 3 1 2 1 | 7 1 1 2 | 15 22 | 2628 | -0.011489 | | 3 1 2 1 | 10 1 1 2 | 18 22 | 2631 | -0.012644 | | 3 1 2 1 | 3 7 1 2 | 11 28 | 2792 | 0.006712 | | 3 1 2 1 | 4 7 1 2 | 12 28 | 2793 | -0.005805 | | 3 1 2 1 | 9 7 1 2 | 17 28 | 2798 | -0.006709 | | 3 1 2 1 | 5 8 1 2 | 13 29 | 2822 | 0.009896 | | 3 1 2 1 | 8 8 1 2 | 16 29 | 2825 | -0.007379 | | 3 1 2 1 | 2 10 1 2 | 10 31 | 2875 | -0.012643 | | 3 1 2 1 | 8 12 1 2 | 16 33 | 2937 | 0.006626 | | 3 1 2 1 | 3 21 1 2 | 11 42 | 3184 | -0.009007 | | 2 1 3 1 | 8 2 1 1 | 26 2 | 2079 | 0.013906 | | 2 1 3 1 | 4 11 1 1 | 22 11 | 2327 | -0.013180 | | 2 1 3 1 | 6 15 1 1 | 24 15 | 2441 | 0.008778 | | 2 1 3 1 | 3 21 1 1 | 21 21 | 2606 | 0.007783 | | 2 1 3 1 | 5 21 1 1 | 23 21 | 2608 | 0.013180 | | 2 1 3 1 | 7 21 1 1 | 25 21 | 2610 | 0.006980 | | 2 1 3 1 | 1 1 1 2 | 19 22 | 2632 | 0.006664 | | 2 1 3 1 | 10 1 1 2 | 28 22 | 2641 | 0.012644 | | 2 1 3 1 | 9 2 1 2 | 27 23 | 2668 | 0.007304 | | 2 1 3 1 | 10 2 1 2 | 28 23 | 2669 | 0.008957 | | 2 1 3 1 | 2 3 1 2 | 20 24 | 2689 | -0.012098 | | 2 1 3 1 | 2 10 1 2 | 20 31 | 2885 | 0.012644 | | 2 1 3 1 | 6 11 1 2 | 24 32 | 2917 | -0.007809 | | 2 1 3 1 | 8 12 1 2 | 26 33 | 2947 | 0.010256 | | 2 1 3 1 | 3 21 1 2 | 21 42 | 3194 | -0.009007 | | 2 1 3 1 | 4 21 1 2 | 22 42 | 3195 | 0.010913 | | 4 2 1 2 | 2 1 2 1 | 6 43 | 3207 | -0.013907 | | 4 2 1 2 | 3 1 2 1 | 7 43 | 3208 | -0.008771 | | 4 2 1 2 | 1 2 1 1 | 1 44 | 3230 | -0.006980 | | 4 2 1 2 | 2 2 2 1 | 6 44 | 3235 | -0.008778 | | 4 2 1 2 | 1 3 1 1 | 1 45 | 3258 | 0.011488 | | 4 2 1 2 | 4 3 1 1 | 4 45 | 3261 | 0.012643 | | 4 2 1 2 | 1 3 2 1 | 5 45 | 3262 | -0.006663 | | 4 2 1 2 | 3 4 1 1 | 3 46 | 3288 | -0.007304 | | 4 2 1 2 | 4 4 1 1 | 4 46 | 3289 | -0.008957 | | 4 2 1 2 | 2 4 2 1 | 6 46 | 3291 | 0.009283 | | 4 2 1 2 | 2 5 2 1 | 6 47 | 3319 | 0.012097 | | 4 2 1 2 | 3 9 2 1 | 7 51 | 3432 | -0.009896 | | 3 2 2 2 | 7 8 1 1 | 15 50 | 3412 | -0.006712 | | 3 2 2 2 | 8 8 1 1 | 16 50 | 3413 | 0.005805 | | 3 2 2 2 | 2 9 1 1 | 10 51 | 3435 | 0.007378 | | 3 2 2 2 | 9 9 1 1 | 17 51 | 3442 | -0.008994 | | 2 2 3 2 | 7 1 1 1 | 25 43 | 3226 | -0.007782 | | 2 2 3 2 | 9 1 1 1 | 27 43 | 3228 | 0.013179 | | 2 2 3 2 | 4 2 1 1 | 22 44 | 3251 | -0.012643 | | 2 2 3 2 | 9 2 1 1 | 27 44 | 3256 | -0.014062 | | 2 2 3 2 | 6 4 1 1 | 24 46 | 3309 | 0.018379 | | 2 2 3 2 | 3 8 1 1 | 21 50 | 3418 | 0.006709 | | 2 2 3 2 | 2 9 1 1 | 20 51 | 3445 | 0.006765 | | 4 3 1 3 | 2 4 1 1 | 2 56 | 3567 | -0.006625 | | 3 3 2 3 | 6 1 1 1 | 14 53 | 3495 | -0.012643 | | 2 3 3 3 | 6 1 1 1 | 24 53 | 3505 | 0.012643 | | 2 3 3 3 | 10 2 1 1 | 28 54 | 3537 | 0.007809 | | 2 3 3 3 | 2 3 1 1 | 20 55 | 3557 | -0.010256 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9858 Printed all single excitations greater than 0.197949 Printed all double excitations greater than 0.005713 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 7550 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 9 Start vector guessed from diagonal ... selected element no. 19 Start vector guessed from diagonal ... selected element no. 10 SYMMETRY CLASS NR. 4 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5995627081 16.3149312092 2 0.6237279548 16.9725010193 3 0.6543791246 17.8065617772 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -458.629208649639736 @@ 4 2 -458.605043403027366 @@ 4 3 -458.574392233228536 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.3149 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3916 % Double Excitation Contribution (+/-): 0.1486 % / 0.4598 % ||T1||/||T2|| : 12.7811 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 | 19 | | 0.688781 | | 3 2 | 1 1 | 9 | | 0.688777 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 3 20 2 1 | 7 20 | (-) 2564 | -0.016628 | | 2 1 3 1 | 3 21 1 2 | 21 42 | (-) 3194 | -0.016627 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9744 Printed all single excitations greater than 0.199391 Printed all double excitations greater than 0.015600 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.9725 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2884 % Double Excitation Contribution (+/-): 0.1540 % / 0.5576 % ||T1||/||T2|| : 11.8123 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 | 19 | | -0.696484 | | 3 2 | 1 1 | 9 | | 0.696484 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 3 20 2 1 | 7 20 | (-) 2564 | -0.021238 | | 2 1 3 1 | 3 21 1 2 | 21 42 | (-) 3194 | 0.021237 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9854 Printed all single excitations greater than 0.199287 Printed all double excitations greater than 0.016871 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.8066 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.5488 % Double Excitation Contribution (+/-): 0.0998 % / 0.3515 % ||T1||/||T2|| : 14.8529 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 | 20 | | 0.686570 | | 3 2 | 2 1 | 10 | | 0.686571 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.004519 | | 3 2 1 1 | 1 2 1 1 | 1 2 | (-) 46 | -0.004520 | | 3 2 1 1 | 2 2 2 1 | 12 2 | (-) 57 | 0.005026 | | 3 2 1 1 | 5 2 2 1 | 15 2 | (-) 60 | -0.002757 | | 3 2 1 1 | 2 2 1 2 | 2 12 | (-) 497 | -0.005026 | | 3 2 1 1 | 2 5 1 2 | 2 15 | (-) 632 | 0.002757 | | 4 2 2 1 | 2 2 1 1 | 22 2 | (-) 67 | 0.004820 | | 4 2 2 1 | 3 2 1 1 | 23 2 | (-) 68 | 0.003215 | | 4 2 2 1 | 4 2 1 1 | 24 2 | (-) 69 | 0.006166 | | 4 2 2 1 | 2 2 1 2 | 22 12 | (-) 517 | -0.002770 | | 4 2 2 1 | 3 2 1 2 | 23 12 | (-) 518 | 0.002735 | | 4 2 2 1 | 4 2 1 2 | 24 12 | (-) 519 | -0.004585 | | 1 2 3 1 | 3 2 1 1 | 27 2 | (-) 72 | 0.003067 | | 1 2 3 1 | 18 2 1 1 | 42 2 | (+) 87 | 0.004190 | | 1 2 3 1 | 18 2 1 1 | 42 2 | (-) 87 | -0.011541 | | 1 2 3 1 | 19 2 1 1 | 43 2 | (-) 88 | 0.003264 | | 1 2 3 1 | 3 2 1 2 | 27 12 | (-) 522 | 0.003190 | | 1 2 3 1 | 7 2 1 2 | 31 12 | (-) 526 | -0.003598 | | 1 2 3 1 | 8 2 1 2 | 32 12 | (-) 527 | -0.002762 | | 1 2 3 1 | 18 2 1 2 | 42 12 | (+) 537 | -0.003851 | | 1 2 3 1 | 18 2 1 2 | 42 12 | (-) 537 | 0.008795 | | 1 2 3 1 | 20 2 1 2 | 44 12 | (-) 539 | 0.006731 | | 3 1 1 2 | 2 1 1 1 | 2 21 | (+) 902 | 0.004190 | | 3 1 1 2 | 2 1 1 1 | 2 21 | (-) 902 | 0.011541 | | 3 1 1 2 | 2 1 2 1 | 12 21 | (+) 912 | -0.003851 | | 3 1 1 2 | 2 1 2 1 | 12 21 | (-) 912 | -0.008795 | | 3 1 1 2 | 2 2 1 1 | 2 22 | (-) 947 | -0.003264 | | 3 1 1 2 | 2 3 2 1 | 12 23 | (-) 1002 | -0.006731 | | 3 1 1 2 | 2 6 1 1 | 2 26 | (-) 1127 | -0.004820 | | 3 1 1 2 | 2 6 2 1 | 12 26 | (-) 1137 | 0.002770 | | 3 1 1 2 | 2 7 1 1 | 2 27 | (-) 1172 | -0.003215 | | 3 1 1 2 | 2 7 2 1 | 12 27 | (-) 1182 | -0.002735 | | 3 1 1 2 | 2 8 1 1 | 2 28 | (-) 1217 | 0.006166 | | 3 1 1 2 | 2 8 2 1 | 12 28 | (-) 1227 | -0.004585 | | 3 1 1 2 | 2 11 1 1 | 2 31 | (-) 1352 | -0.003067 | | 3 1 1 2 | 2 11 2 1 | 12 31 | (-) 1362 | -0.003190 | | 3 1 1 2 | 2 15 2 1 | 12 35 | (-) 1542 | -0.003598 | | 3 1 1 2 | 2 16 2 1 | 12 36 | (-) 1587 | 0.002762 | | 4 1 2 2 | 3 1 1 1 | 23 21 | (-) 923 | -0.002922 | | 4 1 2 2 | 4 3 1 1 | 24 23 | (-) 1014 | -0.004630 | | 4 1 2 2 | 4 5 1 1 | 24 25 | (-) 1104 | -0.004031 | | 4 1 2 2 | 4 7 1 1 | 24 27 | (-) 1194 | -0.005157 | | 4 1 2 2 | 1 8 1 1 | 21 28 | (+) 1236 | -0.005233 | | 4 1 2 2 | 1 8 1 1 | 21 28 | (-) 1236 | -0.004030 | | 4 1 2 2 | 3 8 1 1 | 23 28 | (+) 1238 | -0.006332 | | 4 1 2 2 | 3 8 1 1 | 23 28 | (-) 1238 | -0.005158 | | 4 1 2 2 | 4 11 1 1 | 24 31 | (+) 1374 | 0.004790 | | 4 1 2 2 | 4 11 1 1 | 24 31 | (-) 1374 | -0.005373 | | 4 1 2 2 | 4 12 1 1 | 24 32 | (+) 1419 | -0.003798 | | 4 1 2 2 | 4 12 1 1 | 24 32 | (-) 1419 | 0.003591 | | 4 1 2 2 | 2 15 1 1 | 22 35 | (+) 1552 | 0.003609 | | 4 1 2 2 | 3 15 1 1 | 23 35 | (+) 1553 | 0.003823 | | 4 1 2 2 | 4 15 1 1 | 24 35 | (-) 1554 | -0.003662 | | 4 1 2 2 | 4 16 1 1 | 24 36 | (-) 1599 | 0.003058 | | 1 1 3 2 | 7 1 1 1 | 31 21 | (-) 931 | 0.004752 | | 1 1 3 2 | 20 1 1 1 | 44 21 | (-) 944 | -0.003540 | | 1 1 3 2 | 18 3 1 1 | 42 23 | (-) 1032 | 0.003540 | | 1 1 3 2 | 18 7 1 1 | 42 27 | (-) 1212 | 0.002922 | | 1 1 3 2 | 3 8 1 1 | 27 28 | (-) 1242 | -0.005373 | | 1 1 3 2 | 4 8 1 1 | 28 28 | (-) 1243 | 0.003591 | | 1 1 3 2 | 7 8 1 1 | 31 28 | (-) 1246 | 0.003662 | | 1 1 3 2 | 8 8 1 1 | 32 28 | (-) 1247 | 0.003057 | | 1 1 3 2 | 20 8 1 1 | 44 28 | (-) 1259 | -0.004630 | | 1 1 3 2 | 1 15 1 1 | 25 35 | (+) 1555 | -0.003581 | | 1 1 3 2 | 18 15 1 1 | 42 35 | (-) 1572 | 0.004752 | | 4 1 1 1 | 3 20 2 1 | 7 20 | (-) 2564 | -0.004630 | | 4 1 1 1 | 4 20 2 1 | 8 20 | (-) 2565 | 0.003405 | | 4 1 1 1 | 2 21 1 1 | 2 21 | (+) 2587 | 0.005322 | | 4 1 1 1 | 2 21 1 1 | 2 21 | (-) 2587 | 0.006808 | | 4 1 1 1 | 3 21 1 1 | 3 21 | (-) 2588 | -0.004288 | | 4 1 1 1 | 2 1 1 2 | 2 22 | (+) 2615 | 0.003027 | | 4 1 1 1 | 2 1 1 2 | 2 22 | (-) 2615 | 0.004316 | | 4 1 1 1 | 1 2 1 2 | 1 23 | (+) 2642 | -0.002802 | | 4 1 1 1 | 2 3 1 2 | 2 24 | (+) 2671 | -0.002775 | | 4 1 1 1 | 2 3 1 2 | 2 24 | (-) 2671 | 0.004419 | | 4 1 1 1 | 2 4 1 2 | 2 25 | (-) 2699 | 0.007221 | | 4 1 1 1 | 3 8 1 2 | 3 29 | (-) 2812 | -0.003675 | | 3 1 2 1 | 7 19 1 1 | 15 19 | (+) 2544 | 0.002941 | | 3 1 2 1 | 7 19 1 1 | 15 19 | (-) 2544 | -0.003350 | | 3 1 2 1 | 9 20 1 1 | 17 20 | (-) 2574 | -0.004519 | | 3 1 2 1 | 10 20 1 1 | 18 20 | (+) 2575 | -0.004640 | | 3 1 2 1 | 10 20 1 1 | 18 20 | (-) 2575 | 0.004677 | | 3 1 2 1 | 5 1 1 2 | 13 22 | (-) 2626 | -0.008014 | | 3 1 2 1 | 7 1 1 2 | 15 22 | (-) 2628 | 0.003904 | | 3 1 2 1 | 10 1 1 2 | 18 22 | (-) 2631 | 0.004185 | | 3 1 2 1 | 3 7 1 2 | 11 28 | (-) 2792 | -0.003159 | | 3 1 2 1 | 4 7 1 2 | 12 28 | (-) 2793 | 0.002936 | | 3 1 2 1 | 9 7 1 2 | 17 28 | (-) 2798 | 0.003262 | | 3 1 2 1 | 5 8 1 2 | 13 29 | (-) 2822 | -0.004888 | | 3 1 2 1 | 8 8 1 2 | 16 29 | (-) 2825 | 0.003635 | | 3 1 2 1 | 8 12 1 2 | 16 33 | (-) 2937 | -0.002991 | | 3 1 2 1 | 3 21 1 2 | 11 42 | (-) 3184 | -0.004519 | | 3 1 2 1 | 4 21 1 2 | 12 42 | (-) 3185 | 0.004677 | | 2 1 3 1 | 3 20 1 1 | 21 20 | (+) 2578 | -0.003110 | | 2 1 3 1 | 3 21 1 1 | 21 21 | (-) 2606 | -0.003764 | | 2 1 3 1 | 4 21 1 1 | 22 21 | (+) 2607 | -0.004892 | | 2 1 3 1 | 5 21 1 1 | 23 21 | (+) 2608 | -0.003683 | | 2 1 3 1 | 5 21 1 1 | 23 21 | (-) 2608 | -0.006423 | | 2 1 3 1 | 7 21 1 1 | 25 21 | (-) 2610 | -0.003492 | | 2 1 3 1 | 8 21 1 1 | 26 21 | (+) 2611 | -0.002933 | | 2 1 3 1 | 5 1 1 2 | 23 22 | (-) 2636 | -0.002701 | | 2 1 3 1 | 7 1 1 2 | 25 22 | (+) 2638 | 0.005019 | | 2 1 3 1 | 10 1 1 2 | 28 22 | (-) 2641 | -0.006218 | | 2 1 3 1 | 9 2 1 2 | 27 23 | (+) 2668 | 0.003121 | | 2 1 3 1 | 9 2 1 2 | 27 23 | (-) 2668 | -0.003444 | | 2 1 3 1 | 10 2 1 2 | 28 23 | (+) 2669 | 0.003398 | | 2 1 3 1 | 10 2 1 2 | 28 23 | (-) 2669 | -0.004208 | | 2 1 3 1 | 2 3 1 2 | 20 24 | (-) 2689 | 0.005529 | | 2 1 3 1 | 6 11 1 2 | 24 32 | (-) 2917 | 0.003796 | | 2 1 3 1 | 8 12 1 2 | 26 33 | (-) 2947 | -0.004001 | | 2 1 3 1 | 1 20 1 2 | 19 41 | (+) 3164 | 0.002941 | | 2 1 3 1 | 1 20 1 2 | 19 41 | (-) 3164 | -0.003351 | | 2 1 3 1 | 3 21 1 2 | 21 42 | (-) 3194 | -0.004631 | | 2 1 3 1 | 4 21 1 2 | 22 42 | (-) 3195 | 0.003405 | | 4 2 1 2 | 2 1 2 1 | 6 43 | (+) 3207 | -0.005322 | | 4 2 1 2 | 2 1 2 1 | 6 43 | (-) 3207 | -0.006808 | | 4 2 1 2 | 3 1 2 1 | 7 43 | (-) 3208 | -0.004288 | | 4 2 1 2 | 1 2 1 1 | 1 44 | (-) 3230 | -0.003492 | | 4 2 1 2 | 2 2 1 1 | 2 44 | (+) 3231 | -0.002933 | | 4 2 1 2 | 2 2 2 1 | 6 44 | (+) 3235 | -0.003027 | | 4 2 1 2 | 2 2 2 1 | 6 44 | (-) 3235 | -0.004316 | | 4 2 1 2 | 1 3 1 1 | 1 45 | (-) 3258 | 0.003904 | | 4 2 1 2 | 4 3 1 1 | 4 45 | (-) 3261 | 0.004185 | | 4 2 1 2 | 3 4 1 1 | 3 46 | (+) 3288 | 0.003121 | | 4 2 1 2 | 3 4 1 1 | 3 46 | (-) 3288 | -0.003444 | | 4 2 1 2 | 4 4 1 1 | 4 46 | (+) 3289 | 0.003398 | | 4 2 1 2 | 4 4 1 1 | 4 46 | (-) 3289 | -0.004208 | | 4 2 1 2 | 2 4 2 1 | 6 46 | (+) 3291 | -0.002775 | | 4 2 1 2 | 2 4 2 1 | 6 46 | (-) 3291 | 0.004419 | | 4 2 1 2 | 2 5 2 1 | 6 47 | (-) 3319 | 0.005529 | | 4 2 1 2 | 3 9 2 1 | 7 51 | (+) 3432 | 0.003110 | | 4 2 1 2 | 3 9 2 1 | 7 51 | (-) 3432 | -0.004887 | | 3 2 2 2 | 9 2 1 1 | 17 44 | (+) 3246 | 0.004640 | | 3 2 2 2 | 9 2 1 1 | 17 44 | (-) 3246 | -0.002701 | | 3 2 2 2 | 7 8 1 1 | 15 50 | (-) 3412 | -0.003159 | | 3 2 2 2 | 8 8 1 1 | 16 50 | (-) 3413 | 0.002936 | | 3 2 2 2 | 2 9 1 1 | 10 51 | (-) 3435 | 0.003635 | | 3 2 2 2 | 9 9 1 1 | 17 51 | (-) 3442 | -0.003675 | | 2 2 3 2 | 7 1 1 1 | 25 43 | (-) 3226 | -0.003764 | | 2 2 3 2 | 8 1 1 1 | 26 43 | (+) 3227 | -0.004892 | | 2 2 3 2 | 9 1 1 1 | 27 43 | (+) 3228 | 0.003683 | | 2 2 3 2 | 9 1 1 1 | 27 43 | (-) 3228 | 0.006423 | | 2 2 3 2 | 4 2 1 1 | 22 44 | (-) 3251 | -0.006218 | | 2 2 3 2 | 9 2 1 1 | 27 44 | (-) 3256 | -0.008014 | | 2 2 3 2 | 6 4 1 1 | 24 46 | (+) 3309 | -0.005019 | | 2 2 3 2 | 6 4 1 1 | 24 46 | (-) 3309 | 0.007221 | | 2 2 3 2 | 3 8 1 1 | 21 50 | (-) 3418 | 0.003262 | | 4 3 1 3 | 2 4 1 1 | 2 56 | (-) 3567 | -0.002991 | | 2 3 3 3 | 10 2 1 1 | 28 54 | (-) 3537 | 0.003796 | | 2 3 3 3 | 2 3 1 1 | 20 55 | (+) 3557 | 0.002802 | | 2 3 3 3 | 2 3 1 1 | 20 55 | (-) 3557 | -0.004001 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9726 Printed all single excitations greater than 0.199548 Printed all double excitations greater than 0.002687 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 62 Number of t2 amplitudes : 4429 Total number of amplitudes in ccsd : 4491 Iter. 1: Coupled cluster RSTAR energy : -459.2287713577819090 Iter. 1: Coupled cluster CCSD energy : -459.2445767912153087 Iter. 2: Coupled cluster CCSD energy : -459.2484699625422309 Iter. 3: Coupled cluster CCSD energy : -459.2484429843196381 Iter. 4: Coupled cluster CCSD energy : -459.2484327239745880 Iter. 5: Coupled cluster CCSD energy : -459.2484315387534934 Iter. 6: Coupled cluster CCSD energy : -459.2484321134764969 Iter. 7: Coupled cluster CCSD energy : -459.2484323459696043 Iter. 8: Coupled cluster CCSD energy : -459.2484323099012613 Iter. 9: Coupled cluster CCSD energy : -459.2484323122283172 CCSD energy converged to within 0.10D-07 is -459.248432312228 Final 2-norm of the CC vector function: 1.97336283D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -459.0224709220 Total RSTAR energy: -459.2287713578 Total CCSD energy: -459.2484323122 +--------------------------------------------+ ! 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: 4491 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 0.5779225357 15.7260721616 2 0.6144975769 16.7213296603 3 0.6575335172 17.8923971662 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -458.670509776562653 @@ 1 2 -458.633934735357002 @@ 1 3 -458.590898795075475 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.7261 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.9733 % Double Excitation Contribution : 6.0267 % ||T1||/||T2|| : 3.9488 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 | 22 | | 0.956209 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 2 2 | 24 22 | 298 | -0.076906 | | 2 1 2 1 | 1 1 1 2 | 43 22 | 925 | 0.062337 | | 2 1 2 1 | 2 1 1 2 | 44 22 | 968 | 0.065037 | | 3 1 3 1 | 1 1 1 2 | 53 22 | 1400 | 0.062337 | | 3 1 3 1 | 2 1 1 2 | 54 22 | 1453 | 0.065037 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9677 Printed all single excitations greater than 0.193880 Printed all double excitations greater than 0.049099 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.7213 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9275 % Double Excitation Contribution : 3.0725 % ||T1||/||T2|| : 5.6167 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 | 43 | | -0.690994 | | 3 3 | 1 1 | 53 | | 0.690994 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 1 1 1 1 | 43 43 | 946 | -0.052733 | | 3 3 3 3 | 1 1 1 1 | 53 53 | 1431 | 0.052733 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9801 Printed all single excitations greater than 0.196904 Printed all double excitations greater than 0.035057 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.8924 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.3761 % Double Excitation Contribution : 4.6239 % ||T1||/||T2|| : 4.5417 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 2 | 23 | | -0.660029 | | 2 2 | 1 1 | 43 | | 0.469483 | | 3 3 | 1 1 | 53 | | 0.469483 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 2 2 2 | 24 23 | 299 | 0.045096 | | 3 2 3 2 | 1 1 1 1 | 53 43 | 1421 | 0.049290 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9386 Printed all single excitations greater than 0.195321 Printed all double excitations greater than 0.043007 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 8920 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 0.5576202723 15.1736194738 2 0.5745072118 15.6331364718 3 0.5965517071 16.2329977043 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -458.690812039890830 @@ 1 2 -458.673925100425379 @@ 1 3 -458.651880605082226 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.1736 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9887 % Double Excitation Contribution (+/-): 0.2348 % / 0.7765 % ||T1||/||T2|| : 9.8935 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 | 22 | | 0.716121 | | 2 2 | 1 1 | 43 | | -0.460754 | | 3 3 | 1 1 | 53 | | -0.460754 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 2 2 | 24 22 | (-) 298 | -0.024804 | | 2 1 2 1 | 1 1 1 2 | 43 22 | (-) 925 | 0.022021 | | 2 1 2 1 | 2 1 1 2 | 44 22 | (-) 968 | 0.024665 | | 3 1 3 1 | 1 1 1 2 | 53 22 | (-) 1400 | 0.022021 | | 3 1 3 1 | 2 1 1 2 | 54 22 | (-) 1453 | 0.024665 | | 3 2 3 2 | 1 1 1 1 | 53 43 | (+) 1421 | -0.020249 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9699 Printed all single excitations greater than 0.198986 Printed all double excitations greater than 0.020113 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.6331 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8536 % Double Excitation Contribution (+/-): 0.2289 % / 0.9175 % ||T1||/||T2|| : 9.2861 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 | 22 | | 0.570242 | | 1 1 | 2 2 | 23 | | 0.277593 | | 2 2 | 1 1 | 43 | | 0.443386 | | 2 2 | 2 1 | 44 | | -0.270397 | | 3 3 | 1 1 | 53 | | 0.443386 | | 3 3 | 2 1 | 54 | | -0.270397 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 1 | 22 1 | (-) 232 | -0.005785 | | 1 1 1 1 | 2 1 2 1 | 23 1 | (+) 254 | 0.005080 | | 1 1 1 1 | 2 1 2 1 | 23 1 | (-) 254 | 0.006383 | | 1 1 1 1 | 3 1 2 1 | 24 1 | (-) 277 | 0.007551 | | 1 1 1 1 | 5 1 2 1 | 26 1 | (+) 326 | -0.008073 | | 1 1 1 1 | 5 1 2 1 | 26 1 | (-) 326 | -0.006502 | | 1 1 1 1 | 6 1 2 1 | 27 1 | (-) 352 | 0.004742 | | 1 1 1 1 | 7 1 2 1 | 28 1 | (-) 379 | 0.005778 | | 1 1 1 1 | 1 3 2 1 | 22 3 | (-) 234 | -0.006339 | | 1 1 1 1 | 1 6 2 1 | 22 6 | (-) 237 | -0.004460 | | 1 1 1 1 | 1 7 2 1 | 22 7 | (-) 238 | -0.005350 | | 1 1 1 1 | 3 1 2 2 | 24 22 | (-) 298 | -0.020251 | | 1 1 1 1 | 5 1 2 2 | 26 22 | (-) 347 | 0.009876 | | 1 1 1 1 | 8 1 2 2 | 29 22 | (-) 428 | -0.007688 | | 1 1 1 1 | 9 1 2 2 | 30 22 | (-) 457 | -0.004454 | | 1 1 1 1 | 3 2 2 2 | 24 23 | (-) 299 | -0.008365 | | 1 1 1 1 | 5 2 2 2 | 26 23 | (-) 348 | 0.005275 | | 2 1 2 1 | 1 1 1 1 | 43 1 | (+) 904 | 0.006447 | | 2 1 2 1 | 2 1 1 1 | 44 1 | (+) 947 | -0.007647 | | 2 1 2 1 | 2 1 1 1 | 44 1 | (-) 947 | -0.011415 | | 2 1 2 1 | 5 1 1 1 | 47 1 | (-) 1082 | 0.006108 | | 2 1 2 1 | 2 2 1 1 | 44 2 | (-) 948 | -0.007711 | | 2 1 2 1 | 2 3 1 1 | 44 3 | (-) 949 | -0.004701 | | 2 1 2 1 | 1 1 1 2 | 43 22 | (+) 925 | 0.011675 | | 2 1 2 1 | 1 1 1 2 | 43 22 | (-) 925 | 0.021203 | | 2 1 2 1 | 2 1 1 2 | 44 22 | (-) 968 | 0.018822 | | 2 1 2 1 | 4 1 1 2 | 46 22 | (+) 1057 | -0.005685 | | 2 1 2 1 | 4 1 1 2 | 46 22 | (-) 1057 | -0.008345 | | 2 1 2 1 | 1 2 1 2 | 43 23 | (+) 926 | 0.005240 | | 2 1 2 1 | 2 2 1 2 | 44 23 | (+) 969 | 0.004449 | | 2 1 2 1 | 2 2 1 2 | 44 23 | (-) 969 | 0.011189 | | 2 1 2 1 | 4 2 1 2 | 46 23 | (-) 1058 | -0.004349 | | 2 1 2 1 | 1 3 1 2 | 43 24 | (+) 927 | -0.008411 | | 2 1 2 1 | 1 3 1 2 | 43 24 | (-) 927 | 0.008166 | | 2 1 2 1 | 2 3 1 2 | 44 24 | (+) 970 | -0.004349 | | 2 1 2 1 | 1 4 1 2 | 43 25 | (+) 928 | -0.007136 | | 3 1 3 1 | 1 1 1 1 | 53 1 | (+) 1379 | 0.006447 | | 3 1 3 1 | 2 1 1 1 | 54 1 | (+) 1432 | -0.007647 | | 3 1 3 1 | 2 1 1 1 | 54 1 | (-) 1432 | -0.011415 | | 3 1 3 1 | 5 1 1 1 | 57 1 | (-) 1597 | 0.006108 | | 3 1 3 1 | 2 2 1 1 | 54 2 | (-) 1433 | -0.007711 | | 3 1 3 1 | 2 3 1 1 | 54 3 | (-) 1434 | -0.004701 | | 3 1 3 1 | 1 1 1 2 | 53 22 | (+) 1400 | 0.011675 | | 3 1 3 1 | 1 1 1 2 | 53 22 | (-) 1400 | 0.021203 | | 3 1 3 1 | 2 1 1 2 | 54 22 | (-) 1453 | 0.018822 | | 3 1 3 1 | 4 1 1 2 | 56 22 | (+) 1562 | -0.005685 | | 3 1 3 1 | 4 1 1 2 | 56 22 | (-) 1562 | -0.008345 | | 3 1 3 1 | 1 2 1 2 | 53 23 | (+) 1401 | 0.005240 | | 3 1 3 1 | 2 2 1 2 | 54 23 | (+) 1454 | 0.004449 | | 3 1 3 1 | 2 2 1 2 | 54 23 | (-) 1454 | 0.011189 | | 3 1 3 1 | 4 2 1 2 | 56 23 | (-) 1563 | -0.004349 | | 3 1 3 1 | 1 3 1 2 | 53 24 | (+) 1402 | -0.008411 | | 3 1 3 1 | 1 3 1 2 | 53 24 | (-) 1402 | 0.008166 | | 3 1 3 1 | 2 3 1 2 | 54 24 | (+) 1455 | -0.004349 | | 3 1 3 1 | 1 4 1 2 | 53 25 | (+) 1403 | 0.007136 | | 2 2 2 2 | 4 1 1 1 | 46 43 | (-) 1078 | -0.005829 | | 3 2 3 2 | 1 1 1 1 | 53 43 | (+) 1421 | 0.018363 | | 3 2 3 2 | 4 1 1 1 | 56 43 | (-) 1583 | -0.004788 | | 3 2 3 2 | 1 4 1 1 | 53 46 | (-) 1424 | 0.004788 | | 3 3 3 3 | 4 1 1 1 | 56 53 | (-) 1593 | -0.005829 | | 2 2 1 1 | 2 1 2 1 | 12 1 | (-) 2020 | -0.005562 | | 2 2 1 1 | 2 1 2 2 | 12 11 | (-) 2030 | 0.009841 | | 1 2 2 1 | 4 1 1 1 | 24 1 | (-) 2230 | -0.007898 | | 1 2 2 1 | 4 2 1 1 | 24 2 | (-) 2231 | 0.006535 | | 1 2 2 1 | 3 1 1 2 | 23 11 | (-) 2217 | 0.006456 | | 1 2 2 1 | 4 1 1 2 | 24 11 | (-) 2240 | 0.010177 | | 1 2 2 1 | 1 2 1 2 | 21 12 | (-) 2175 | -0.013189 | | 1 2 2 1 | 3 2 1 2 | 23 12 | (-) 2218 | -0.004860 | | 4 2 3 1 | 1 1 1 1 | 42 1 | (-) 2815 | 0.007898 | | 4 2 3 1 | 1 2 1 1 | 42 2 | (-) 2816 | -0.006535 | | 4 2 3 1 | 1 1 1 2 | 42 11 | (+) 2825 | -0.007136 | | 4 2 3 1 | 1 1 1 2 | 42 11 | (-) 2825 | -0.010177 | | 1 1 2 2 | 2 1 1 1 | 22 21 | (-) 2205 | 0.011454 | | 1 1 2 2 | 3 1 1 1 | 23 21 | (-) 2227 | 0.005639 | | 1 1 2 2 | 4 1 1 1 | 24 21 | (-) 2250 | 0.016782 | | 1 1 2 2 | 5 1 1 1 | 25 21 | (-) 2274 | -0.005769 | | 1 1 2 2 | 6 1 1 1 | 26 21 | (-) 2299 | 0.005243 | | 1 1 2 2 | 4 2 1 1 | 24 22 | (-) 2251 | 0.004705 | | 1 1 2 2 | 4 3 1 1 | 24 23 | (-) 2252 | 0.006499 | | 4 1 3 2 | 1 1 1 1 | 42 21 | (-) 2835 | -0.016782 | | 4 1 3 2 | 1 2 1 1 | 42 22 | (-) 2836 | -0.004705 | | 4 1 3 2 | 1 3 1 1 | 42 23 | (-) 2837 | -0.006499 | | 4 1 3 2 | 2 4 1 1 | 43 24 | (+) 2880 | -0.004599 | | 4 1 3 2 | 3 4 1 1 | 44 24 | (+) 2923 | -0.004648 | | 4 1 3 2 | 1 10 1 1 | 42 30 | (+) 2844 | -0.004599 | | 4 1 3 2 | 1 11 1 1 | 42 31 | (+) 2845 | 0.004648 | | 3 3 1 1 | 2 1 2 1 | 12 1 | (-) 3055 | -0.005562 | | 3 3 1 1 | 2 1 2 2 | 12 11 | (-) 3065 | 0.009841 | | 4 3 2 1 | 1 1 1 1 | 21 1 | (-) 3199 | 0.007898 | | 4 3 2 1 | 1 2 1 1 | 21 2 | (-) 3200 | -0.006535 | | 4 3 2 1 | 1 1 1 2 | 21 11 | (+) 3209 | -0.007136 | | 4 3 2 1 | 1 1 1 2 | 21 11 | (-) 3209 | -0.010177 | | 1 3 3 1 | 4 1 1 1 | 28 1 | (-) 3367 | 0.007898 | | 1 3 3 1 | 4 2 1 1 | 28 2 | (-) 3368 | -0.006535 | | 1 3 3 1 | 3 1 1 2 | 27 11 | (-) 3350 | 0.006456 | | 1 3 3 1 | 4 1 1 2 | 28 11 | (-) 3377 | -0.010177 | | 1 3 3 1 | 1 2 1 2 | 25 12 | (-) 3300 | -0.013189 | | 1 3 3 1 | 3 2 1 2 | 27 12 | (-) 3351 | -0.004860 | | 1 4 3 2 | 1 1 1 1 | 25 21 | (-) 3309 | 0.016782 | | 1 4 3 2 | 2 1 1 1 | 26 21 | (-) 3334 | 0.004705 | | 1 4 3 2 | 3 1 1 1 | 27 21 | (-) 3360 | 0.006499 | | 1 1 3 3 | 2 1 1 1 | 26 25 | (-) 3338 | 0.011454 | | 1 1 3 3 | 3 1 1 1 | 27 25 | (-) 3364 | 0.005639 | | 1 1 3 3 | 4 1 1 1 | 28 25 | (-) 3391 | -0.016782 | | 1 1 3 3 | 5 1 1 1 | 29 25 | (-) 3419 | -0.005769 | | 1 1 3 3 | 6 1 1 1 | 30 25 | (-) 3448 | 0.005243 | | 1 1 3 3 | 4 2 1 1 | 28 26 | (-) 3392 | -0.004705 | | 1 1 3 3 | 4 3 1 1 | 28 27 | (-) 3393 | -0.006499 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9749 Printed all single excitations greater than 0.198850 Printed all double excitations greater than 0.004283 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.2330 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1493 % Double Excitation Contribution (+/-): 0.1444 % / 0.7063 % ||T1||/||T2|| : 10.7956 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 | 43 | | 0.687384 | | 3 3 | 1 1 | 53 | | -0.687384 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 53 43 | (-) 1421 | 0.037244 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9728 Printed all single excitations greater than 0.199147 Printed all double excitations greater than 0.018447 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 4095 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 0.3933400912 10.7033283481 2 0.5058479261 13.7648222701 3 0.6138180294 16.7028382323 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -458.855092220979657 @@ 2 2 -458.742584386085923 @@ 2 3 -458.634614282855296 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.7033 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.4641 % Double Excitation Contribution : 3.5359 % ||T1||/||T2|| : 5.2232 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 | 21 | | 0.969914 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 3 8 1 2 | 23 29 | 1283 | 0.086497 | | 1 1 2 1 | 13 8 1 2 | 33 29 | 1293 | 0.060276 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9756 Printed all single excitations greater than 0.196432 Printed all double excitations greater than 0.037608 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.7648 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.5805 % Double Excitation Contribution : 3.4195 % ||T1||/||T2|| : 5.3145 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 | 22 | | 0.926816 | | 1 2 | 3 1 | 23 | | 0.226832 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 10 9 2 2 | 20 30 | 1325 | 0.058189 | | 2 1 1 1 | 5 10 1 2 | 5 31 | 1355 | 0.039444 | | 1 1 2 1 | 20 9 1 2 | 40 30 | 1345 | 0.057270 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9585 Printed all single excitations greater than 0.196551 Printed all double excitations greater than 0.036984 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.7028 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.0139 % Double Excitation Contribution : 3.9861 % ||T1||/||T2|| : 4.9079 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 | 22 | | -0.264711 | | 1 2 | 3 1 | 23 | | 0.918255 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 11 2 2 | 12 32 | 1407 | 0.070596 | | 1 1 2 1 | 2 11 1 2 | 22 32 | 1417 | 0.041684 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9592 Printed all single excitations greater than 0.195973 Printed all double excitations greater than 0.039930 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 8145 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 0.3818298357 10.3901183627 2 0.4659279937 12.6785456505 3 0.5949664120 16.1898596298 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -458.866602476504738 @@ 2 2 -458.782504318537406 @@ 2 3 -458.653465900196522 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.3901 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0207 % Double Excitation Contribution (+/-): 0.2079 % / 0.7714 % ||T1||/||T2|| : 10.0555 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 | 21 | | 0.969385 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 3 8 1 2 | 23 29 | (-) 1283 | -0.033957 | | 1 1 2 1 | 13 8 1 2 | 33 29 | (+) 1293 | 0.021177 | | 1 1 2 1 | 13 8 1 2 | 33 29 | (-) 1293 | -0.030589 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9707 Printed all single excitations greater than 0.199018 Printed all double excitations greater than 0.019792 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.6785 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2365 % Double Excitation Contribution (+/-): 0.1300 % / 0.6335 % ||T1||/||T2|| : 11.4007 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 | 22 | | 0.882911 | | 1 2 | 3 1 | 23 | | 0.344909 | | 1 2 | 5 1 | 25 | | -0.218564 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 10 1 2 | 5 31 | (-) 1355 | -0.017549 | | 1 1 2 1 | 20 9 1 2 | 40 30 | (-) 1345 | -0.025299 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9732 Printed all single excitations greater than 0.199235 Printed all double excitations greater than 0.017476 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.1899 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9751 % Double Excitation Contribution (+/-): 0.1868 % / 0.8381 % ||T1||/||T2|| : 9.8271 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 | 22 | | -0.399677 | | 1 2 | 3 1 | 23 | | 0.881054 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 11 2 2 | 12 32 | (-) 1407 | -0.023389 | | 1 1 2 1 | 20 9 1 2 | 40 30 | (-) 1345 | 0.020749 | | 1 1 2 1 | 17 10 1 2 | 37 31 | (-) 1387 | -0.023052 | | 1 1 2 1 | 2 11 1 2 | 22 32 | (-) 1417 | -0.021171 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9685 Printed all single excitations greater than 0.198972 Printed all double excitations greater than 0.020247 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 4095 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 0.3933400912 10.7033283481 2 0.5058479261 13.7648222701 3 0.6138180294 16.7028382323 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -458.855092220979657 @@ 3 2 -458.742584386085923 @@ 3 3 -458.634614282855239 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.7033 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.4641 % Double Excitation Contribution : 3.5359 % ||T1||/||T2|| : 5.2232 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 | 25 | | 0.969914 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 14 1 2 | 1 35 | 1531 | 0.060276 | | 3 1 1 1 | 1 14 2 2 | 11 35 | 1541 | 0.086497 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9756 Printed all single excitations greater than 0.196432 Printed all double excitations greater than 0.037608 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.7648 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.5805 % Double Excitation Contribution : 3.4195 % ||T1||/||T2|| : 5.3145 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 | 26 | | 0.926816 | | 1 3 | 3 1 | 27 | | 0.226832 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 8 15 2 2 | 18 36 | 1593 | 0.039444 | | 1 1 3 1 | 19 14 1 2 | 43 35 | 1573 | 0.058189 | | 1 1 3 1 | 4 15 1 2 | 28 36 | 1603 | 0.057270 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9585 Printed all single excitations greater than 0.196551 Printed all double excitations greater than 0.036984 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.7028 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.0139 % Double Excitation Contribution : 3.9861 % ||T1||/||T2|| : 4.9079 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 | 26 | | -0.264711 | | 1 3 | 3 1 | 27 | | 0.918255 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 11 16 1 2 | 35 37 | 1655 | 0.041684 | | 1 1 3 1 | 21 16 1 2 | 45 37 | 1665 | 0.070596 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9592 Printed all single excitations greater than 0.195973 Printed all double excitations greater than 0.039930 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 8145 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 0.3818298357 10.3901183627 2 0.4659279937 12.6785456505 3 0.5949664120 16.1898596298 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -458.866602476504738 @@ 3 2 -458.782504318537406 @@ 3 3 -458.653465900196522 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.3901 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0207 % Double Excitation Contribution (+/-): 0.2079 % / 0.7714 % ||T1||/||T2|| : 10.0555 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 | 25 | | 0.969385 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 14 1 2 | 1 35 | (-) 1531 | -0.030589 | | 3 1 1 1 | 1 14 2 2 | 11 35 | (-) 1541 | -0.033957 | | 2 1 3 2 | 1 10 1 1 | 19 30 | (+) 3621 | -0.021177 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9707 Printed all single excitations greater than 0.199018 Printed all double excitations greater than 0.019792 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.6785 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2365 % Double Excitation Contribution (+/-): 0.1300 % / 0.6335 % ||T1||/||T2|| : 11.4007 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 | 26 | | 0.882911 | | 1 3 | 3 1 | 27 | | 0.344909 | | 1 3 | 5 1 | 29 | | -0.218564 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 8 15 2 2 | 18 36 | (-) 1593 | -0.017549 | | 1 1 3 1 | 4 15 1 2 | 28 36 | (-) 1603 | -0.025299 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9732 Printed all single excitations greater than 0.199235 Printed all double excitations greater than 0.017476 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.1899 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9751 % Double Excitation Contribution (+/-): 0.1868 % / 0.8381 % ||T1||/||T2|| : 9.8271 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 | 26 | | -0.399677 | | 1 3 | 3 1 | 27 | | 0.881054 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 16 2 2 | 15 37 | (-) 1635 | -0.023052 | | 1 1 3 1 | 4 15 1 2 | 28 36 | (-) 1603 | 0.020749 | | 1 1 3 1 | 11 16 1 2 | 35 37 | (-) 1655 | -0.021171 | | 1 1 3 1 | 21 16 1 2 | 45 37 | (-) 1665 | -0.023389 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9685 Printed all single excitations greater than 0.198972 Printed all double excitations greater than 0.020247 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 3789 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 0.6144975591 16.7213291764 2 0.6168144903 16.7843760826 3 0.6808950794 18.5280976134 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -458.633934753142455 @@ 4 2 -458.631617821898544 @@ 4 3 -458.567537232786776 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.7213 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.2675 % Double Excitation Contribution : 3.7325 % ||T1||/||T2|| : 5.0785 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 | 19 | | 0.688637 | | 3 2 | 1 1 | 9 | | 0.688637 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 3 20 2 1 | 7 20 | 2564 | 0.057545 | | 3 1 2 1 | 9 20 1 1 | 17 20 | 2574 | 0.047561 | | 3 1 2 1 | 3 21 1 2 | 11 42 | 3184 | 0.047561 | | 2 1 3 1 | 3 21 1 2 | 21 42 | 3194 | 0.057545 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9796 Printed all single excitations greater than 0.196232 Printed all double excitations greater than 0.038640 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.7844 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.4706 % Double Excitation Contribution : 3.5294 % ||T1||/||T2|| : 5.2281 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 | 19 | | 0.684615 | | 3 2 | 1 1 | 9 | | -0.684615 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 3 20 2 1 | 7 20 | 2564 | -0.044453 | | 3 1 2 1 | 9 20 1 1 | 17 20 | 2574 | -0.044453 | | 3 1 2 1 | 3 21 1 2 | 11 42 | 3184 | 0.044453 | | 2 1 3 1 | 3 21 1 2 | 21 42 | 3194 | 0.044453 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9723 Printed all single excitations greater than 0.196439 Printed all double excitations greater than 0.037574 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 18.5281 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.4767 % Double Excitation Contribution : 3.5233 % ||T1||/||T2|| : 5.2328 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 | 20 | | -0.685640 | | 3 2 | 2 1 | 10 | | 0.685641 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | -0.009689 | | 3 2 1 1 | 1 2 1 1 | 1 2 | 46 | 0.009689 | | 3 2 1 1 | 2 2 2 1 | 12 2 | 57 | -0.009325 | | 3 2 1 1 | 2 2 1 2 | 2 12 | 497 | 0.009325 | | 4 2 2 1 | 2 2 1 1 | 22 2 | 67 | -0.011299 | | 4 2 2 1 | 3 2 1 1 | 23 2 | 68 | -0.010248 | | 4 2 2 1 | 4 2 1 1 | 24 2 | 69 | -0.031721 | | 4 2 2 1 | 2 2 1 2 | 22 12 | 517 | 0.015063 | | 4 2 2 1 | 3 2 1 2 | 23 12 | 518 | 0.017632 | | 4 2 2 1 | 4 2 1 2 | 24 12 | 519 | 0.030040 | | 1 2 3 1 | 1 2 1 1 | 25 2 | 70 | 0.014144 | | 1 2 3 1 | 6 2 1 1 | 30 2 | 75 | 0.009543 | | 1 2 3 1 | 18 2 1 1 | 42 2 | 87 | 0.031721 | | 1 2 3 1 | 19 2 1 1 | 43 2 | 88 | -0.009543 | | 1 2 3 1 | 1 2 1 2 | 25 12 | 520 | -0.010052 | | 1 2 3 1 | 7 2 1 2 | 31 12 | 526 | -0.018799 | | 1 2 3 1 | 18 2 1 2 | 42 12 | 537 | -0.030040 | | 1 2 3 1 | 20 2 1 2 | 44 12 | 539 | -0.018799 | | 3 1 1 2 | 2 1 1 1 | 2 21 | 902 | -0.031721 | | 3 1 1 2 | 2 1 2 1 | 12 21 | 912 | 0.030040 | | 3 1 1 2 | 2 2 1 1 | 2 22 | 947 | 0.009543 | | 3 1 1 2 | 2 3 2 1 | 12 23 | 1002 | 0.018799 | | 3 1 1 2 | 2 6 1 1 | 2 26 | 1127 | 0.011299 | | 3 1 1 2 | 2 6 2 1 | 12 26 | 1137 | -0.015063 | | 3 1 1 2 | 2 7 1 1 | 2 27 | 1172 | 0.010248 | | 3 1 1 2 | 2 7 2 1 | 12 27 | 1182 | -0.017632 | | 3 1 1 2 | 2 8 1 1 | 2 28 | 1217 | -0.031721 | | 3 1 1 2 | 2 8 2 1 | 12 28 | 1227 | 0.030040 | | 3 1 1 2 | 2 9 1 1 | 2 29 | 1262 | -0.014144 | | 3 1 1 2 | 2 9 2 1 | 12 29 | 1272 | 0.010052 | | 3 1 1 2 | 2 14 1 1 | 2 34 | 1487 | 0.009543 | | 3 1 1 2 | 2 15 2 1 | 12 35 | 1542 | -0.018799 | | 4 1 2 2 | 1 1 1 1 | 21 21 | 921 | -0.011440 | | 4 1 2 2 | 3 1 1 1 | 23 21 | 923 | -0.015052 | | 4 1 2 2 | 4 5 1 1 | 24 25 | 1104 | -0.011440 | | 4 1 2 2 | 4 7 1 1 | 24 27 | 1194 | -0.015052 | | 4 1 2 2 | 1 8 1 1 | 21 28 | 1236 | -0.011440 | | 4 1 2 2 | 3 8 1 1 | 23 28 | 1238 | -0.015052 | | 4 1 2 2 | 4 11 1 1 | 24 31 | 1374 | -0.014186 | | 4 1 2 2 | 4 12 1 1 | 24 32 | 1419 | 0.008719 | | 1 1 3 2 | 3 1 1 1 | 27 21 | 927 | -0.014186 | | 1 1 3 2 | 4 1 1 1 | 28 21 | 928 | 0.008719 | | 1 1 3 2 | 18 5 1 1 | 42 25 | 1122 | 0.011440 | | 1 1 3 2 | 18 7 1 1 | 42 27 | 1212 | 0.015052 | | 1 1 3 2 | 3 8 1 1 | 27 28 | 1242 | -0.014186 | | 1 1 3 2 | 4 8 1 1 | 28 28 | 1243 | 0.008719 | | 1 1 3 2 | 18 11 1 1 | 42 31 | 1392 | 0.014186 | | 1 1 3 2 | 18 12 1 1 | 42 32 | 1437 | -0.008719 | | 4 1 1 1 | 4 5 1 1 | 4 5 | 2141 | -0.007523 | | 4 1 1 1 | 2 16 2 1 | 6 16 | 2451 | -0.011634 | | 4 1 1 1 | 3 20 2 1 | 7 20 | 2564 | 0.010333 | | 4 1 1 1 | 4 20 2 1 | 8 20 | 2565 | -0.017467 | | 4 1 1 1 | 2 21 1 1 | 2 21 | 2587 | -0.021118 | | 4 1 1 1 | 3 21 1 1 | 3 21 | 2588 | 0.012412 | | 4 1 1 1 | 4 21 2 1 | 8 21 | 2593 | 0.007523 | | 4 1 1 1 | 2 1 1 2 | 2 22 | 2615 | -0.011634 | | 4 1 1 1 | 2 3 1 2 | 2 24 | 2671 | -0.010549 | | 4 1 1 1 | 2 4 1 2 | 2 25 | 2699 | -0.021541 | | 4 1 1 1 | 3 8 1 2 | 3 29 | 2812 | 0.008680 | | 3 1 2 1 | 8 2 1 1 | 16 2 | 2069 | -0.021118 | | 3 1 2 1 | 4 11 1 1 | 12 11 | 2317 | 0.023102 | | 3 1 2 1 | 9 20 1 1 | 17 20 | 2574 | 0.010333 | | 3 1 2 1 | 5 1 1 2 | 13 22 | 2626 | 0.022191 | | 3 1 2 1 | 7 1 1 2 | 15 22 | 2628 | -0.017189 | | 3 1 2 1 | 10 1 1 2 | 18 22 | 2631 | -0.018250 | | 3 1 2 1 | 5 8 1 2 | 13 29 | 2822 | 0.010727 | | 3 1 2 1 | 8 8 1 2 | 16 29 | 2825 | -0.007852 | | 3 1 2 1 | 2 10 1 2 | 10 31 | 2875 | -0.018250 | | 3 1 2 1 | 3 21 1 2 | 11 42 | 3184 | -0.010333 | | 2 1 3 1 | 8 2 1 1 | 26 2 | 2079 | 0.021118 | | 2 1 3 1 | 4 4 1 1 | 22 4 | 2131 | 0.007523 | | 2 1 3 1 | 4 11 1 1 | 22 11 | 2327 | -0.023102 | | 2 1 3 1 | 6 15 1 1 | 24 15 | 2441 | 0.011634 | | 2 1 3 1 | 10 20 1 1 | 28 20 | 2585 | -0.008134 | | 2 1 3 1 | 3 21 1 1 | 21 21 | 2606 | 0.013234 | | 2 1 3 1 | 4 21 1 1 | 22 21 | 2607 | 0.009145 | | 2 1 3 1 | 5 21 1 1 | 23 21 | 2608 | 0.023102 | | 2 1 3 1 | 6 21 1 1 | 24 21 | 2609 | -0.008246 | | 2 1 3 1 | 7 21 1 1 | 25 21 | 2610 | 0.010109 | | 2 1 3 1 | 1 1 1 2 | 19 22 | 2632 | 0.009910 | | 2 1 3 1 | 7 1 1 2 | 25 22 | 2638 | -0.007663 | | 2 1 3 1 | 10 1 1 2 | 28 22 | 2641 | 0.018250 | | 2 1 3 1 | 9 2 1 2 | 27 23 | 2668 | 0.008293 | | 2 1 3 1 | 10 2 1 2 | 28 23 | 2669 | 0.009501 | | 2 1 3 1 | 2 3 1 2 | 20 24 | 2689 | -0.012015 | | 2 1 3 1 | 2 10 1 2 | 20 31 | 2885 | 0.018250 | | 2 1 3 1 | 6 11 1 2 | 24 32 | 2917 | -0.008502 | | 2 1 3 1 | 8 12 1 2 | 26 33 | 2947 | 0.011541 | | 2 1 3 1 | 3 21 1 2 | 21 42 | 3194 | -0.010333 | | 2 1 3 1 | 4 21 1 2 | 22 42 | 3195 | 0.017467 | | 4 2 1 2 | 4 1 1 1 | 4 43 | 3205 | 0.008134 | | 4 2 1 2 | 2 1 2 1 | 6 43 | 3207 | -0.021118 | | 4 2 1 2 | 3 1 2 1 | 7 43 | 3208 | -0.012412 | | 4 2 1 2 | 1 2 1 1 | 1 44 | 3230 | -0.010109 | | 4 2 1 2 | 2 2 2 1 | 6 44 | 3235 | -0.011634 | | 4 2 1 2 | 1 3 1 1 | 1 45 | 3258 | 0.017189 | | 4 2 1 2 | 4 3 1 1 | 4 45 | 3261 | 0.018250 | | 4 2 1 2 | 1 3 2 1 | 5 45 | 3262 | -0.009910 | | 4 2 1 2 | 3 4 1 1 | 3 46 | 3288 | -0.008293 | | 4 2 1 2 | 4 4 1 1 | 4 46 | 3289 | -0.009501 | | 4 2 1 2 | 2 4 2 1 | 6 46 | 3291 | 0.010549 | | 4 2 1 2 | 2 5 2 1 | 6 47 | 3319 | 0.012015 | | 4 2 1 2 | 3 9 2 1 | 7 51 | 3432 | -0.010727 | | 3 2 2 2 | 4 1 1 1 | 12 43 | 3213 | 0.007523 | | 3 2 2 2 | 2 9 1 1 | 10 51 | 3435 | 0.007852 | | 3 2 2 2 | 9 9 1 1 | 17 51 | 3442 | -0.008680 | | 2 2 3 2 | 7 1 1 1 | 25 43 | 3226 | -0.013234 | | 2 2 3 2 | 8 1 1 1 | 26 43 | 3227 | -0.009145 | | 2 2 3 2 | 9 1 1 1 | 27 43 | 3228 | 0.023102 | | 2 2 3 2 | 10 1 1 1 | 28 43 | 3229 | 0.008246 | | 2 2 3 2 | 1 2 1 1 | 19 44 | 3248 | 0.007663 | | 2 2 3 2 | 4 2 1 1 | 22 44 | 3251 | -0.018250 | | 2 2 3 2 | 9 2 1 1 | 27 44 | 3256 | -0.022191 | | 2 2 3 2 | 6 4 1 1 | 24 46 | 3309 | 0.021541 | | 3 3 2 3 | 6 1 1 1 | 14 53 | 3495 | -0.018250 | | 2 3 3 3 | 6 1 1 1 | 24 53 | 3505 | 0.018250 | | 2 3 3 3 | 10 2 1 1 | 28 54 | 3537 | 0.008502 | | 2 3 3 3 | 2 3 1 1 | 20 55 | 3557 | -0.011541 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9843 Printed all single excitations greater than 0.196445 Printed all double excitations greater than 0.007508 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 7550 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 0.5965519406 16.2330040578 2 0.6180864757 16.8189885665 3 0.6503774889 17.6976717311 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -458.651880371592824 @@ 4 2 -458.630345836481695 @@ 4 3 -458.598054823361736 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.2330 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1493 % Double Excitation Contribution (+/-): 0.1445 % / 0.7062 % ||T1||/||T2|| : 10.7958 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 | 19 | | 0.687379 | | 3 2 | 1 1 | 9 | | 0.687379 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 3 20 2 1 | 7 20 | (-) 2564 | -0.020475 | | 2 1 3 1 | 3 21 1 2 | 21 42 | (-) 3194 | -0.020475 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9725 Printed all single excitations greater than 0.199147 Printed all double excitations greater than 0.018447 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.8190 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9270 % Double Excitation Contribution (+/-): 0.1577 % / 0.9153 % ||T1||/||T2|| : 9.6021 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 | 19 | | -0.695693 | | 3 2 | 1 1 | 9 | | 0.695693 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 3 20 2 1 | 7 20 | (-) 2564 | -0.027167 | | 2 1 3 1 | 3 21 1 2 | 21 42 | (-) 3194 | 0.027167 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9846 Printed all single excitations greater than 0.198924 Printed all double excitations greater than 0.020717 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.6977 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2888 % Double Excitation Contribution (+/-): 0.1059 % / 0.6052 % ||T1||/||T2|| : 11.8159 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 | 20 | | 0.685820 | | 3 2 | 2 1 | 10 | | 0.685820 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.004969 | | 3 2 1 1 | 1 2 1 1 | 1 2 | (-) 46 | -0.004969 | | 3 2 1 1 | 2 2 2 1 | 12 2 | (-) 57 | 0.005357 | | 3 2 1 1 | 5 2 2 1 | 15 2 | (-) 60 | -0.003468 | | 3 2 1 1 | 2 2 1 2 | 2 12 | (-) 497 | -0.005357 | | 3 2 1 1 | 2 5 1 2 | 2 15 | (-) 632 | 0.003468 | | 4 2 2 1 | 2 2 1 1 | 22 2 | (-) 67 | 0.006364 | | 4 2 2 1 | 3 2 1 1 | 23 2 | (-) 68 | 0.003423 | | 4 2 2 1 | 4 2 1 1 | 24 2 | (-) 69 | 0.006747 | | 4 2 2 1 | 1 2 1 2 | 21 12 | (-) 516 | 0.003444 | | 4 2 2 1 | 2 2 1 2 | 22 12 | (-) 517 | -0.004095 | | 4 2 2 1 | 3 2 1 2 | 23 12 | (-) 518 | 0.004301 | | 4 2 2 1 | 4 2 1 2 | 24 12 | (-) 519 | -0.004762 | | 1 2 3 1 | 3 2 1 1 | 27 2 | (-) 72 | 0.003902 | | 1 2 3 1 | 18 2 1 1 | 42 2 | (+) 87 | 0.004075 | | 1 2 3 1 | 18 2 1 1 | 42 2 | (-) 87 | -0.015715 | | 1 2 3 1 | 19 2 1 1 | 43 2 | (-) 88 | 0.004697 | | 1 2 3 1 | 3 2 1 2 | 27 12 | (-) 522 | 0.004026 | | 1 2 3 1 | 7 2 1 2 | 31 12 | (-) 526 | -0.003517 | | 1 2 3 1 | 18 2 1 2 | 42 12 | (+) 537 | -0.004452 | | 1 2 3 1 | 18 2 1 2 | 42 12 | (-) 537 | 0.013749 | | 1 2 3 1 | 20 2 1 2 | 44 12 | (-) 539 | 0.008693 | | 3 1 1 2 | 2 1 1 1 | 2 21 | (+) 902 | 0.004075 | | 3 1 1 2 | 2 1 1 1 | 2 21 | (-) 902 | 0.015715 | | 3 1 1 2 | 2 1 2 1 | 12 21 | (+) 912 | -0.004452 | | 3 1 1 2 | 2 1 2 1 | 12 21 | (-) 912 | -0.013749 | | 3 1 1 2 | 2 2 1 1 | 2 22 | (-) 947 | -0.004697 | | 3 1 1 2 | 2 3 2 1 | 12 23 | (-) 1002 | -0.008693 | | 3 1 1 2 | 2 5 2 1 | 12 25 | (-) 1092 | -0.003444 | | 3 1 1 2 | 2 6 1 1 | 2 26 | (-) 1127 | -0.006364 | | 3 1 1 2 | 2 6 2 1 | 12 26 | (-) 1137 | 0.004095 | | 3 1 1 2 | 2 7 1 1 | 2 27 | (-) 1172 | -0.003423 | | 3 1 1 2 | 2 7 2 1 | 12 27 | (-) 1182 | -0.004301 | | 3 1 1 2 | 2 8 1 1 | 2 28 | (-) 1217 | 0.006747 | | 3 1 1 2 | 2 8 2 1 | 12 28 | (-) 1227 | -0.004762 | | 3 1 1 2 | 2 11 1 1 | 2 31 | (-) 1352 | -0.003902 | | 3 1 1 2 | 2 11 2 1 | 12 31 | (-) 1362 | -0.004026 | | 3 1 1 2 | 2 15 2 1 | 12 35 | (-) 1542 | -0.003517 | | 4 1 2 2 | 4 3 1 1 | 24 23 | (-) 1014 | -0.004701 | | 4 1 2 2 | 4 5 1 1 | 24 25 | (-) 1104 | -0.006426 | | 4 1 2 2 | 4 7 1 1 | 24 27 | (-) 1194 | -0.007905 | | 4 1 2 2 | 1 8 1 1 | 21 28 | (+) 1236 | -0.005410 | | 4 1 2 2 | 1 8 1 1 | 21 28 | (-) 1236 | -0.006426 | | 4 1 2 2 | 2 8 1 1 | 22 28 | (+) 1237 | -0.004158 | | 4 1 2 2 | 3 8 1 1 | 23 28 | (+) 1238 | -0.006814 | | 4 1 2 2 | 3 8 1 1 | 23 28 | (-) 1238 | -0.007905 | | 4 1 2 2 | 4 11 1 1 | 24 31 | (+) 1374 | 0.004569 | | 4 1 2 2 | 4 11 1 1 | 24 31 | (-) 1374 | -0.007155 | | 4 1 2 2 | 4 12 1 1 | 24 32 | (+) 1419 | -0.003567 | | 4 1 2 2 | 4 12 1 1 | 24 32 | (-) 1419 | 0.004258 | | 4 1 2 2 | 2 15 1 1 | 22 35 | (+) 1552 | 0.003839 | | 4 1 2 2 | 3 15 1 1 | 23 35 | (+) 1553 | 0.003971 | | 4 1 2 2 | 4 15 1 1 | 24 35 | (-) 1554 | -0.004013 | | 4 1 2 2 | 4 16 1 1 | 24 36 | (-) 1599 | 0.003796 | | 1 1 3 2 | 7 1 1 1 | 31 21 | (-) 931 | 0.005185 | | 1 1 3 2 | 20 1 1 1 | 44 21 | (-) 944 | -0.003530 | | 1 1 3 2 | 18 3 1 1 | 42 23 | (-) 1032 | 0.003530 | | 1 1 3 2 | 3 8 1 1 | 27 28 | (-) 1242 | -0.007155 | | 1 1 3 2 | 4 8 1 1 | 28 28 | (-) 1243 | 0.004258 | | 1 1 3 2 | 7 8 1 1 | 31 28 | (-) 1246 | 0.004013 | | 1 1 3 2 | 8 8 1 1 | 32 28 | (-) 1247 | 0.003796 | | 1 1 3 2 | 20 8 1 1 | 44 28 | (-) 1259 | -0.004701 | | 1 1 3 2 | 1 15 1 1 | 25 35 | (+) 1555 | -0.003717 | | 1 1 3 2 | 18 15 1 1 | 42 35 | (-) 1572 | 0.005185 | | 4 1 1 1 | 3 20 2 1 | 7 20 | (-) 2564 | -0.005461 | | 4 1 1 1 | 4 20 2 1 | 8 20 | (-) 2565 | 0.004696 | | 4 1 1 1 | 2 21 1 1 | 2 21 | (+) 2587 | 0.005735 | | 4 1 1 1 | 2 21 1 1 | 2 21 | (-) 2587 | 0.010916 | | 4 1 1 1 | 3 21 1 1 | 3 21 | (-) 2588 | -0.006244 | | 4 1 1 1 | 4 21 2 1 | 8 21 | (-) 2593 | -0.003800 | | 4 1 1 1 | 2 1 1 2 | 2 22 | (-) 2615 | 0.006000 | | 4 1 1 1 | 2 3 1 2 | 2 24 | (-) 2671 | 0.005289 | | 4 1 1 1 | 2 4 1 2 | 2 25 | (-) 2699 | 0.008176 | | 3 1 2 1 | 7 19 1 1 | 15 19 | (-) 2544 | -0.003758 | | 3 1 2 1 | 9 20 1 1 | 17 20 | (-) 2574 | -0.005354 | | 3 1 2 1 | 10 20 1 1 | 18 20 | (+) 2575 | -0.003618 | | 3 1 2 1 | 10 20 1 1 | 18 20 | (-) 2575 | 0.007185 | | 3 1 2 1 | 5 1 1 2 | 13 22 | (-) 2626 | -0.012321 | | 3 1 2 1 | 7 1 1 2 | 15 22 | (-) 2628 | 0.005455 | | 3 1 2 1 | 10 1 1 2 | 18 22 | (-) 2631 | 0.005758 | | 3 1 2 1 | 3 7 1 2 | 11 28 | (-) 2792 | -0.003386 | | 3 1 2 1 | 4 7 1 2 | 12 28 | (-) 2793 | 0.003704 | | 3 1 2 1 | 9 7 1 2 | 17 28 | (-) 2798 | 0.003679 | | 3 1 2 1 | 5 8 1 2 | 13 29 | (-) 2822 | -0.005467 | | 3 1 2 1 | 8 8 1 2 | 16 29 | (-) 2825 | 0.004009 | | 3 1 2 1 | 2 10 1 2 | 10 31 | (-) 2875 | 0.003503 | | 3 1 2 1 | 3 21 1 2 | 11 42 | (-) 3184 | -0.005354 | | 3 1 2 1 | 4 21 1 2 | 12 42 | (-) 3185 | 0.007185 | | 2 1 3 1 | 10 20 1 1 | 28 20 | (-) 2585 | 0.003848 | | 2 1 3 1 | 3 21 1 1 | 21 21 | (-) 2606 | -0.006254 | | 2 1 3 1 | 4 21 1 1 | 22 21 | (+) 2607 | -0.005068 | | 2 1 3 1 | 4 21 1 1 | 22 21 | (-) 2607 | -0.004898 | | 2 1 3 1 | 5 21 1 1 | 23 21 | (+) 2608 | -0.004585 | | 2 1 3 1 | 5 21 1 1 | 23 21 | (-) 2608 | -0.011898 | | 2 1 3 1 | 6 21 1 1 | 24 21 | (-) 2609 | 0.004246 | | 2 1 3 1 | 7 21 1 1 | 25 21 | (-) 2610 | -0.005121 | | 2 1 3 1 | 7 1 1 2 | 25 22 | (+) 2638 | 0.005421 | | 2 1 3 1 | 7 1 1 2 | 25 22 | (-) 2638 | 0.003764 | | 2 1 3 1 | 10 1 1 2 | 28 22 | (-) 2641 | -0.009193 | | 2 1 3 1 | 9 2 1 2 | 27 23 | (-) 2668 | -0.004101 | | 2 1 3 1 | 10 2 1 2 | 28 23 | (+) 2669 | 0.003416 | | 2 1 3 1 | 10 2 1 2 | 28 23 | (-) 2669 | -0.004835 | | 2 1 3 1 | 2 3 1 2 | 20 24 | (-) 2689 | 0.005858 | | 2 1 3 1 | 6 11 1 2 | 24 32 | (-) 2917 | 0.004489 | | 2 1 3 1 | 8 12 1 2 | 26 33 | (-) 2947 | -0.004222 | | 2 1 3 1 | 1 20 1 2 | 19 41 | (-) 3164 | -0.003758 | | 2 1 3 1 | 3 21 1 2 | 21 42 | (-) 3194 | -0.005461 | | 2 1 3 1 | 4 21 1 2 | 22 42 | (-) 3195 | 0.004696 | | 4 2 1 2 | 4 1 1 1 | 4 43 | (-) 3205 | 0.003848 | | 4 2 1 2 | 2 1 2 1 | 6 43 | (+) 3207 | -0.005735 | | 4 2 1 2 | 2 1 2 1 | 6 43 | (-) 3207 | -0.010916 | | 4 2 1 2 | 3 1 2 1 | 7 43 | (-) 3208 | -0.006244 | | 4 2 1 2 | 1 2 1 1 | 1 44 | (-) 3230 | -0.005121 | | 4 2 1 2 | 2 2 2 1 | 6 44 | (-) 3235 | -0.006000 | | 4 2 1 2 | 1 3 1 1 | 1 45 | (-) 3258 | 0.005455 | | 4 2 1 2 | 4 3 1 1 | 4 45 | (-) 3261 | 0.005758 | | 4 2 1 2 | 3 4 1 1 | 3 46 | (-) 3288 | -0.004101 | | 4 2 1 2 | 4 4 1 1 | 4 46 | (+) 3289 | 0.003416 | | 4 2 1 2 | 4 4 1 1 | 4 46 | (-) 3289 | -0.004835 | | 4 2 1 2 | 2 4 2 1 | 6 46 | (-) 3291 | 0.005289 | | 4 2 1 2 | 2 5 2 1 | 6 47 | (-) 3319 | 0.005858 | | 4 2 1 2 | 3 9 2 1 | 7 51 | (-) 3432 | -0.005467 | | 3 2 2 2 | 4 1 1 1 | 12 43 | (-) 3213 | 0.003800 | | 3 2 2 2 | 9 2 1 1 | 17 44 | (+) 3246 | 0.003618 | | 3 2 2 2 | 7 8 1 1 | 15 50 | (-) 3412 | -0.003386 | | 3 2 2 2 | 8 8 1 1 | 16 50 | (-) 3413 | 0.003704 | | 3 2 2 2 | 2 9 1 1 | 10 51 | (-) 3435 | 0.004009 | | 2 2 3 2 | 7 1 1 1 | 25 43 | (-) 3226 | -0.006254 | | 2 2 3 2 | 8 1 1 1 | 26 43 | (+) 3227 | -0.005068 | | 2 2 3 2 | 8 1 1 1 | 26 43 | (-) 3227 | -0.004898 | | 2 2 3 2 | 9 1 1 1 | 27 43 | (+) 3228 | 0.004585 | | 2 2 3 2 | 9 1 1 1 | 27 43 | (-) 3228 | 0.011898 | | 2 2 3 2 | 10 1 1 1 | 28 43 | (-) 3229 | 0.004246 | | 2 2 3 2 | 1 2 1 1 | 19 44 | (-) 3248 | 0.003764 | | 2 2 3 2 | 4 2 1 1 | 22 44 | (-) 3251 | -0.009193 | | 2 2 3 2 | 9 2 1 1 | 27 44 | (-) 3256 | -0.012321 | | 2 2 3 2 | 6 4 1 1 | 24 46 | (+) 3309 | -0.005421 | | 2 2 3 2 | 6 4 1 1 | 24 46 | (-) 3309 | 0.008176 | | 2 2 3 2 | 3 8 1 1 | 21 50 | (-) 3418 | 0.003679 | | 2 3 3 3 | 6 1 1 1 | 24 53 | (-) 3505 | 0.003503 | | 2 3 3 3 | 10 2 1 1 | 28 54 | (-) 3537 | 0.004489 | | 2 3 3 3 | 2 3 1 1 | 20 55 | (-) 3557 | -0.004222 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9725 Printed all single excitations greater than 0.199288 Printed all double excitations greater than 0.003373 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 62 Number of t2 amplitudes : 4429 Total number of amplitudes in ccsd : 4491 Iter. 1: Coupled cluster RSTAR energy : -459.2484323122283172 Iter. 1: Coupled cluster CC3 energy : -459.2551662592227899 Iter. 2: Coupled cluster CC3 energy : -459.2555627960118727 Iter. 3: Coupled cluster CC3 energy : -459.2556334466187309 Iter. 4: Coupled cluster CC3 energy : -459.2556350831183636 Iter. 5: Coupled cluster CC3 energy : -459.2556345621874243 Iter. 6: Coupled cluster CC3 energy : -459.2556346984334255 Iter. 7: Coupled cluster CC3 energy : -459.2556347209876435 Iter. 8: Coupled cluster CC3 energy : -459.2556347185051777 CC3 energy converged to within 0.10D-07 is -459.255634718505 Final 2-norm of the CC vector function: 2.48848474D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -459.0224709220 Total RSTAR energy: -459.2484323122 Total CC3 energy: -459.2556347185 +--------------------------------------------+ ! 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: 4491 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= 0.657534 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5749962976 15.6464451737 2 0.6126002768 16.6697014978 3 0.6552576771 17.8304684087 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -458.680638420891853 @@ 1 2 -458.643034441754310 @@ 1 3 -458.600377041384490 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.6464 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.5672 % Double Excitation Contribution : 7.4328 % ||T1||/||T2|| : 3.5290 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 | 22 | | 0.949120 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 2 2 | 24 22 | 298 | -0.086069 | | 2 1 2 1 | 1 1 1 2 | 43 22 | 925 | 0.072760 | | 2 1 2 1 | 2 1 1 2 | 44 22 | 968 | 0.073189 | | 3 1 3 1 | 1 1 1 2 | 53 22 | 1400 | 0.072760 | | 3 1 3 1 | 2 1 1 2 | 54 22 | 1453 | 0.073189 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9641 Printed all single excitations greater than 0.192424 Printed all double excitations greater than 0.054526 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.6697 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.4778 % Double Excitation Contribution : 3.5222 % ||T1||/||T2|| : 5.2336 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 | 43 | | -0.689687 | | 3 3 | 1 1 | 53 | | 0.689687 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 1 1 1 1 | 43 43 | 946 | -0.056827 | | 3 3 3 3 | 1 1 1 1 | 53 53 | 1431 | 0.056827 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9787 Printed all single excitations greater than 0.196446 Printed all double excitations greater than 0.037535 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.8305 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.5925 % Double Excitation Contribution : 5.4075 % ||T1||/||T2|| : 4.1824 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 2 | 23 | | -0.647284 | | 2 2 | 1 1 | 43 | | 0.477174 | | 3 3 | 1 1 | 53 | | 0.477174 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 2 2 2 | 24 23 | 299 | 0.048661 | | 3 2 3 2 | 1 1 1 1 | 53 43 | 1421 | 0.057120 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9381 Printed all single excitations greater than 0.194517 Printed all double excitations greater than 0.046508 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= 0.655258 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.574997 15.646466 2 0.612602 16.669742 3 0.655259 17.830503 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 -458.600375760499560 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.6465 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.5672 % Double Excitation Contribution : 7.4328 % ||T1||/||T2|| : 3.5290 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 | 22 | | 0.949120 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 2 2 | 24 22 | 298 | -0.086069 | | 2 1 2 1 | 1 1 1 2 | 43 22 | 925 | 0.072760 | | 2 1 2 1 | 2 1 1 2 | 44 22 | 968 | 0.073189 | | 3 1 3 1 | 1 1 1 2 | 53 22 | 1400 | 0.072760 | | 3 1 3 1 | 2 1 1 2 | 54 22 | 1453 | 0.073189 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9641 Printed all single excitations greater than 0.192424 Printed all double excitations greater than 0.054526 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.6697 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.4778 % Double Excitation Contribution : 3.5222 % ||T1||/||T2|| : 5.2336 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 | 43 | | -0.689687 | | 3 3 | 1 1 | 53 | | 0.689687 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 1 1 1 1 | 43 43 | 946 | -0.056827 | | 3 3 3 3 | 1 1 1 1 | 53 53 | 1431 | 0.056827 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9787 Printed all single excitations greater than 0.196446 Printed all double excitations greater than 0.037535 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.8305 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.5925 % Double Excitation Contribution : 5.4075 % ||T1||/||T2|| : 4.1824 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 2 | 23 | | -0.647284 | | 2 2 | 1 1 | 43 | | 0.477174 | | 3 3 | 1 1 | 53 | | 0.477174 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 2 2 2 | 24 23 | 299 | 0.048661 | | 3 2 3 2 | 1 1 1 1 | 53 43 | 1421 | 0.057120 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9381 Printed all single excitations greater than 0.194517 Printed all double excitations greater than 0.046508 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= 0.612602 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.575046 15.647803 2 0.612651 16.671087 Converged root to diff. -0.000049 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -458.642983531174821 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.6478 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.5926 % Double Excitation Contribution : 7.4074 % ||T1||/||T2|| : 3.5355 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 | 22 | | 0.949255 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 2 2 | 24 22 | 298 | -0.085909 | | 2 1 2 1 | 1 1 1 2 | 43 22 | 925 | 0.072536 | | 2 1 2 1 | 2 1 1 2 | 44 22 | 968 | 0.073051 | | 3 1 3 1 | 1 1 1 2 | 53 22 | 1400 | 0.072536 | | 3 1 3 1 | 2 1 1 2 | 54 22 | 1453 | 0.073051 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9642 Printed all single excitations greater than 0.192450 Printed all double excitations greater than 0.054433 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.6711 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.4856 % Double Excitation Contribution : 3.5144 % ||T1||/||T2|| : 5.2397 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 | 43 | | -0.689716 | | 3 3 | 1 1 | 53 | | 0.689716 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 1 1 1 1 | 43 43 | 946 | -0.056743 | | 3 3 3 3 | 1 1 1 1 | 53 53 | 1431 | 0.056743 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9787 Printed all single excitations greater than 0.196454 Printed all double excitations greater than 0.037494 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.575046 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.575089 15.648961 Converged root to diff. -0.000043 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -458.680545953748322 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.6490 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.6140 % Double Excitation Contribution : 7.3860 % ||T1||/||T2|| : 3.5411 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 | 22 | | 0.949366 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 2 2 | 24 22 | 298 | -0.085778 | | 2 1 2 1 | 1 1 1 2 | 43 22 | 925 | 0.072360 | | 2 1 2 1 | 2 1 1 2 | 44 22 | 968 | 0.072937 | | 3 1 3 1 | 1 1 1 2 | 53 22 | 1400 | 0.072360 | | 3 1 3 1 | 2 1 1 2 | 54 22 | 1453 | 0.072937 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9642 Printed all single excitations greater than 0.192472 Printed all double excitations greater than 0.054354 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 8920 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= 0.596552 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5563095712 15.1379534806 2 0.5731589633 15.5964487640 3 0.5952097903 16.1964822893 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -458.699325147342108 @@ 1 2 -458.682475755196890 @@ 1 3 -458.660424928207306 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.1380 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7190 % Double Excitation Contribution (+/-): 0.2915 % / 0.9895 % ||T1||/||T2|| : 8.7786 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 | 22 | | 0.742350 | | 2 2 | 1 1 | 43 | | -0.438969 | | 3 3 | 1 1 | 53 | | -0.438969 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 2 2 | 24 22 | (-) 298 | -0.028879 | | 2 1 2 1 | 1 1 1 2 | 43 22 | (-) 925 | 0.026867 | | 2 1 2 1 | 2 1 1 2 | 44 22 | (-) 968 | 0.028691 | | 3 1 3 1 | 1 1 1 2 | 53 22 | (-) 1400 | 0.026867 | | 3 1 3 1 | 2 1 1 2 | 54 22 | (-) 1453 | 0.028691 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9697 Printed all single excitations greater than 0.198715 Printed all double excitations greater than 0.022636 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.5964 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6661 % Double Excitation Contribution (+/-): 0.2734 % / 1.0606 % ||T1||/||T2|| : 8.6004 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 | 22 | | 0.541593 | | 1 1 | 2 2 | 23 | | 0.271893 | | 2 2 | 1 1 | 43 | | 0.468683 | | 2 2 | 2 1 | 44 | | -0.262353 | | 3 3 | 1 1 | 53 | | 0.468683 | | 3 3 | 2 1 | 54 | | -0.262353 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 1 1 2 | 43 22 | (-) 925 | 0.023651 | | 3 1 3 1 | 1 1 1 2 | 53 22 | (-) 1400 | 0.023651 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9723 Printed all single excitations greater than 0.198662 Printed all double excitations greater than 0.023099 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.1965 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0227 % Double Excitation Contribution (+/-): 0.1657 % / 0.8116 % ||T1||/||T2|| : 10.0658 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 | 43 | | 0.687911 | | 3 3 | 1 1 | 53 | | -0.687911 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 53 43 | (-) 1421 | 0.041603 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9737 Printed all single excitations greater than 0.199020 Printed all double excitations greater than 0.019772 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= 0.595210 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.556309 15.137929 2 0.573158 15.596431 3 0.595210 16.196486 Converged root to diff. -0.000000 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 3 -458.660424798018596 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.1379 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7189 % Double Excitation Contribution (+/-): 0.2915 % / 0.9896 % ||T1||/||T2|| : 8.7783 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 | 22 | | 0.742382 | | 2 2 | 1 1 | 43 | | -0.438943 | | 3 3 | 1 1 | 53 | | -0.438943 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 2 2 | 24 22 | (-) 298 | -0.028880 | | 2 1 2 1 | 1 1 1 2 | 43 22 | (-) 925 | 0.026869 | | 2 1 2 1 | 2 1 1 2 | 44 22 | (-) 968 | 0.028692 | | 3 1 3 1 | 1 1 1 2 | 53 22 | (-) 1400 | 0.026869 | | 3 1 3 1 | 2 1 1 2 | 54 22 | (-) 1453 | 0.028692 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9697 Printed all single excitations greater than 0.198715 Printed all double excitations greater than 0.022637 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.5964 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6662 % Double Excitation Contribution (+/-): 0.2734 % / 1.0605 % ||T1||/||T2|| : 8.6007 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 | 22 | | 0.541549 | | 1 1 | 2 2 | 23 | | 0.271896 | | 2 2 | 1 1 | 43 | | 0.468708 | | 2 2 | 2 1 | 44 | | -0.262356 | | 3 3 | 1 1 | 53 | | 0.468708 | | 3 3 | 2 1 | 54 | | -0.262356 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 1 1 2 | 43 22 | (-) 925 | 0.023650 | | 3 1 3 1 | 1 1 1 2 | 53 22 | (-) 1400 | 0.023650 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9723 Printed all single excitations greater than 0.198662 Printed all double excitations greater than 0.023098 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.1965 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0227 % Double Excitation Contribution (+/-): 0.1657 % / 0.8116 % ||T1||/||T2|| : 10.0658 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 | 43 | | 0.687911 | | 3 3 | 1 1 | 53 | | -0.687911 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 53 43 | (-) 1421 | 0.041603 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9737 Printed all single excitations greater than 0.199020 Printed all double excitations greater than 0.019772 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= 0.573158 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.556324 15.138356 2 0.573177 15.596935 Converged root to diff. -0.000019 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -458.682457871481574 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.1384 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7210 % Double Excitation Contribution (+/-): 0.2910 % / 0.9880 % ||T1||/||T2|| : 8.7856 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 | 22 | | 0.742296 | | 2 2 | 1 1 | 43 | | -0.439026 | | 3 3 | 1 1 | 53 | | -0.439026 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 2 2 | 24 22 | (-) 298 | -0.028851 | | 2 1 2 1 | 1 1 1 2 | 43 22 | (-) 925 | 0.026826 | | 2 1 2 1 | 2 1 1 2 | 44 22 | (-) 968 | 0.028666 | | 3 1 3 1 | 1 1 1 2 | 53 22 | (-) 1400 | 0.026826 | | 3 1 3 1 | 2 1 1 2 | 54 22 | (-) 1453 | 0.028666 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9697 Printed all single excitations greater than 0.198717 Printed all double excitations greater than 0.022618 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.5969 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6677 % Double Excitation Contribution (+/-): 0.2730 % / 1.0594 % ||T1||/||T2|| : 8.6056 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 | 22 | | 0.541681 | | 1 1 | 2 2 | 23 | | 0.271894 | | 2 2 | 1 1 | 43 | | 0.468650 | | 2 2 | 2 1 | 44 | | -0.262338 | | 3 3 | 1 1 | 53 | | 0.468650 | | 3 3 | 2 1 | 54 | | -0.262338 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 1 1 2 | 43 22 | (-) 925 | 0.023622 | | 3 1 3 1 | 1 1 1 2 | 53 22 | (-) 1400 | 0.023622 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9723 Printed all single excitations greater than 0.198663 Printed all double excitations greater than 0.023085 Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.556324 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.556314 15.138064 Converged root to diff. 0.000011 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -458.699321067866379 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.1381 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7210 % Double Excitation Contribution (+/-): 0.2910 % / 0.9880 % ||T1||/||T2|| : 8.7856 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 | 22 | | 0.742296 | | 2 2 | 1 1 | 43 | | -0.439026 | | 3 3 | 1 1 | 53 | | -0.439026 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 2 2 | 24 22 | (-) 298 | -0.028851 | | 2 1 2 1 | 1 1 1 2 | 43 22 | (-) 925 | 0.026826 | | 2 1 2 1 | 2 1 1 2 | 44 22 | (-) 968 | 0.028666 | | 3 1 3 1 | 1 1 1 2 | 53 22 | (-) 1400 | 0.026826 | | 3 1 3 1 | 2 1 1 2 | 54 22 | (-) 1453 | 0.028666 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9697 Printed all single excitations greater than 0.198717 Printed all double excitations greater than 0.022618 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 4095 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= 0.613818 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3912512131 10.6464870824 2 0.5042436170 13.7211667971 3 0.6119349493 16.6515970163 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -458.864383505401122 @@ 2 2 -458.751391101524405 @@ 2 3 -458.643699769226544 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.6465 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.8444 % Double Excitation Contribution : 4.1556 % ||T1||/||T2|| : 4.8025 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 | 21 | | 0.966890 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 3 8 1 2 | 23 29 | 1283 | 0.096073 | | 1 1 2 1 | 13 8 1 2 | 33 29 | 1293 | 0.069839 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9742 Printed all single excitations greater than 0.195800 Printed all double excitations greater than 0.040770 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.7212 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.1690 % Double Excitation Contribution : 3.8310 % ||T1||/||T2|| : 5.0103 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 | 22 | | 0.926133 | | 1 2 | 3 1 | 23 | | 0.223594 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 10 9 2 2 | 20 30 | 1325 | 0.064325 | | 2 1 1 1 | 5 10 1 2 | 5 31 | 1355 | 0.044990 | | 1 1 2 1 | 20 9 1 2 | 40 30 | 1345 | 0.062293 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9580 Printed all single excitations greater than 0.196132 Printed all double excitations greater than 0.039146 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.6516 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.4319 % Double Excitation Contribution : 4.5681 % ||T1||/||T2|| : 4.5707 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 | 22 | | -0.259801 | | 1 2 | 3 1 | 23 | | 0.916457 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 11 2 2 | 12 32 | 1407 | 0.076718 | | 1 1 2 1 | 17 10 1 2 | 37 31 | 1387 | 0.043291 | | 1 1 2 1 | 2 11 1 2 | 22 32 | 1417 | 0.046804 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9578 Printed all single excitations greater than 0.195379 Printed all double excitations greater than 0.042746 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= 0.611935 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.391252 10.646508 2 0.504245 13.721208 3 0.611936 16.651628 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 -458.643698629831079 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.6465 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.8444 % Double Excitation Contribution : 4.1556 % ||T1||/||T2|| : 4.8025 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 | 21 | | 0.966890 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 3 8 1 2 | 23 29 | 1283 | 0.096073 | | 1 1 2 1 | 13 8 1 2 | 33 29 | 1293 | 0.069839 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9742 Printed all single excitations greater than 0.195800 Printed all double excitations greater than 0.040770 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.7212 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.1690 % Double Excitation Contribution : 3.8310 % ||T1||/||T2|| : 5.0103 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 | 22 | | 0.926134 | | 1 2 | 3 1 | 23 | | 0.223593 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 10 9 2 2 | 20 30 | 1325 | 0.064325 | | 2 1 1 1 | 5 10 1 2 | 5 31 | 1355 | 0.044990 | | 1 1 2 1 | 20 9 1 2 | 40 30 | 1345 | 0.062293 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9580 Printed all single excitations greater than 0.196132 Printed all double excitations greater than 0.039146 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.6516 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.4319 % Double Excitation Contribution : 4.5681 % ||T1||/||T2|| : 4.5707 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 | 22 | | -0.259797 | | 1 2 | 3 1 | 23 | | 0.916457 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 11 2 2 | 12 32 | 1407 | 0.076718 | | 1 1 2 1 | 17 10 1 2 | 37 31 | 1387 | 0.043291 | | 1 1 2 1 | 2 11 1 2 | 22 32 | 1417 | 0.046804 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9578 Printed all single excitations greater than 0.195379 Printed all double excitations greater than 0.042746 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= 0.504245 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.391350 10.649171 2 0.504355 13.724204 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= 0.504355 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.391350 10.649170 2 0.504355 13.724202 Converged root to diff. 0.000000 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -458.751279556778115 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.6492 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.8721 % Double Excitation Contribution : 4.1279 % ||T1||/||T2|| : 4.8193 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 | 21 | | 0.967037 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 3 8 1 2 | 23 29 | 1283 | 0.095601 | | 1 1 2 1 | 13 8 1 2 | 33 29 | 1293 | 0.069370 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9742 Printed all single excitations greater than 0.195829 Printed all double excitations greater than 0.040634 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.7242 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.1842 % Double Excitation Contribution : 3.8158 % ||T1||/||T2|| : 5.0207 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 | 22 | | 0.926233 | | 1 2 | 3 1 | 23 | | 0.223566 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 10 9 2 2 | 20 30 | 1325 | 0.064080 | | 2 1 1 1 | 5 10 1 2 | 5 31 | 1355 | 0.044758 | | 1 1 2 1 | 20 9 1 2 | 40 30 | 1345 | 0.062091 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9580 Printed all single excitations greater than 0.196147 Printed all double excitations greater than 0.039068 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.391350 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.391449 10.651875 Converged root to diff. -0.000099 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 1 -458.864185488830344 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.6519 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.8980 % Double Excitation Contribution : 4.1020 % ||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 | | +=============================================================================+ | 1 2 | 1 1 | 21 | | 0.967171 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 3 8 1 2 | 23 29 | 1283 | 0.095164 | | 1 1 2 1 | 13 8 1 2 | 33 29 | 1293 | 0.068930 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9743 Printed all single excitations greater than 0.195855 Printed all double excitations greater than 0.040507 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 8145 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= 0.594966 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3801915663 10.3455387830 2 0.4651283902 12.6567873322 3 0.5935613706 16.1516265087 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -458.875443152241473 @@ 2 2 -458.790506328324966 @@ 2 3 -458.662073347862645 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.3455 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8394 % Double Excitation Contribution (+/-): 0.2546 % / 0.9060 % ||T1||/||T2|| : 9.2282 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 | 21 | | 0.968952 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 3 8 1 2 | 23 29 | (-) 1283 | -0.037839 | | 1 1 2 1 | 13 8 1 2 | 33 29 | (+) 1293 | 0.025008 | | 1 1 2 1 | 13 8 1 2 | 33 29 | (-) 1293 | -0.035342 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9707 Printed all single excitations greater than 0.198836 Printed all double excitations greater than 0.021547 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.6568 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1426 % Double Excitation Contribution (+/-): 0.1483 % / 0.7090 % ||T1||/||T2|| : 10.7534 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 | 22 | | 0.884682 | | 1 2 | 3 1 | 23 | | 0.342075 | | 1 2 | 5 1 | 25 | | -0.216945 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 10 1 2 | 5 31 | (-) 1355 | -0.019871 | | 1 1 2 1 | 20 9 1 2 | 40 30 | (-) 1345 | -0.027779 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9736 Printed all single excitations greater than 0.199141 Printed all double excitations greater than 0.018519 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.1516 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8033 % Double Excitation Contribution (+/-): 0.2251 % / 0.9716 % ||T1||/||T2|| : 9.0864 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 | 22 | | -0.396368 | | 1 2 | 3 1 | 23 | | 0.881758 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 11 2 2 | 12 32 | (-) 1407 | -0.025411 | | 1 1 2 1 | 20 9 1 2 | 40 30 | (-) 1345 | 0.023052 | | 1 1 2 1 | 17 10 1 2 | 37 31 | (-) 1387 | -0.025525 | | 1 1 2 1 | 2 11 1 2 | 22 32 | (-) 1417 | -0.023735 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9680 Printed all single excitations greater than 0.198800 Printed all double excitations greater than 0.021879 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= 0.593561 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.380191 10.345520 2 0.465129 12.656795 3 0.593561 16.151616 Converged root to diff. 0.000000 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 3 -458.662073744758573 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.3455 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8394 % Double Excitation Contribution (+/-): 0.2546 % / 0.9060 % ||T1||/||T2|| : 9.2282 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 | 21 | | 0.968953 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 3 8 1 2 | 23 29 | (-) 1283 | -0.037839 | | 1 1 2 1 | 13 8 1 2 | 33 29 | (+) 1293 | 0.025008 | | 1 1 2 1 | 13 8 1 2 | 33 29 | (-) 1293 | -0.035342 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9707 Printed all single excitations greater than 0.198836 Printed all double excitations greater than 0.021547 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.6568 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1426 % Double Excitation Contribution (+/-): 0.1483 % / 0.7090 % ||T1||/||T2|| : 10.7534 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 | 22 | | 0.884683 | | 1 2 | 3 1 | 23 | | 0.342075 | | 1 2 | 5 1 | 25 | | -0.216944 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 10 1 2 | 5 31 | (-) 1355 | -0.019871 | | 1 1 2 1 | 20 9 1 2 | 40 30 | (-) 1345 | -0.027779 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9736 Printed all single excitations greater than 0.199141 Printed all double excitations greater than 0.018519 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.1516 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8033 % Double Excitation Contribution (+/-): 0.2251 % / 0.9716 % ||T1||/||T2|| : 9.0864 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 | 22 | | -0.396365 | | 1 2 | 3 1 | 23 | | 0.881760 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 11 2 2 | 12 32 | (-) 1407 | -0.025411 | | 1 1 2 1 | 20 9 1 2 | 40 30 | (-) 1345 | 0.023052 | | 1 1 2 1 | 17 10 1 2 | 37 31 | (-) 1387 | -0.025525 | | 1 1 2 1 | 2 11 1 2 | 22 32 | (-) 1417 | -0.023735 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9680 Printed all single excitations greater than 0.198800 Printed all double excitations greater than 0.021879 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= 0.465129 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.380291 10.348244 2 0.465232 12.659601 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= 0.465232 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.380291 10.348245 2 0.465232 12.659601 Converged root to diff. 0.000000 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -458.790402935542261 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.3482 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8487 % Double Excitation Contribution (+/-): 0.2522 % / 0.8991 % ||T1||/||T2|| : 9.2661 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 | 21 | | 0.969009 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 3 8 1 2 | 23 29 | (-) 1283 | -0.037614 | | 1 1 2 1 | 13 8 1 2 | 33 29 | (+) 1293 | 0.024779 | | 1 1 2 1 | 13 8 1 2 | 33 29 | (-) 1293 | -0.035068 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9707 Printed all single excitations greater than 0.198845 Printed all double excitations greater than 0.021459 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.6596 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1464 % Double Excitation Contribution (+/-): 0.1475 % / 0.7061 % ||T1||/||T2|| : 10.7773 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 | 22 | | 0.884733 | | 1 2 | 3 1 | 23 | | 0.342055 | | 1 2 | 5 1 | 25 | | -0.216905 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 10 1 2 | 5 31 | (-) 1355 | -0.019778 | | 1 1 2 1 | 20 9 1 2 | 40 30 | (-) 1345 | -0.027678 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9736 Printed all single excitations greater than 0.199145 Printed all double excitations greater than 0.018478 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.380291 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.380356 10.350003 Converged root to diff. -0.000065 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 1 -458.875279097747750 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.3500 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8541 % Double Excitation Contribution (+/-): 0.2507 % / 0.8952 % ||T1||/||T2|| : 9.2880 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 | 21 | | 0.969044 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 3 8 1 2 | 23 29 | (-) 1283 | -0.037493 | | 1 1 2 1 | 13 8 1 2 | 33 29 | (+) 1293 | 0.024660 | | 1 1 2 1 | 13 8 1 2 | 33 29 | (-) 1293 | -0.034927 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9707 Printed all single excitations greater than 0.198851 Printed all double excitations greater than 0.021410 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 4095 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= 0.613818 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3912512131 10.6464870824 2 0.5042436170 13.7211667971 3 0.6119349493 16.6515970163 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -458.864383505401179 @@ 3 2 -458.751391101524462 @@ 3 3 -458.643699769226600 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.6465 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.8444 % Double Excitation Contribution : 4.1556 % ||T1||/||T2|| : 4.8025 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 | 25 | | 0.966890 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 14 1 2 | 1 35 | 1531 | 0.069839 | | 3 1 1 1 | 1 14 2 2 | 11 35 | 1541 | 0.096073 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9742 Printed all single excitations greater than 0.195800 Printed all double excitations greater than 0.040770 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.7212 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.1690 % Double Excitation Contribution : 3.8310 % ||T1||/||T2|| : 5.0103 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 | 26 | | 0.926133 | | 1 3 | 3 1 | 27 | | 0.223594 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 8 15 2 2 | 18 36 | 1593 | 0.044990 | | 1 1 3 1 | 19 14 1 2 | 43 35 | 1573 | 0.064325 | | 1 1 3 1 | 4 15 1 2 | 28 36 | 1603 | 0.062293 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9580 Printed all single excitations greater than 0.196132 Printed all double excitations greater than 0.039146 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.6516 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.4319 % Double Excitation Contribution : 4.5681 % ||T1||/||T2|| : 4.5707 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 | 26 | | -0.259801 | | 1 3 | 3 1 | 27 | | 0.916457 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 16 2 2 | 15 37 | 1635 | 0.043291 | | 1 1 3 1 | 11 16 1 2 | 35 37 | 1655 | 0.046804 | | 1 1 3 1 | 21 16 1 2 | 45 37 | 1665 | 0.076718 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9578 Printed all single excitations greater than 0.195379 Printed all double excitations greater than 0.042746 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= 0.611935 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.391252 10.646508 2 0.504245 13.721208 3 0.611936 16.651628 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 -458.643698629831079 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.6465 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.8444 % Double Excitation Contribution : 4.1556 % ||T1||/||T2|| : 4.8025 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 | 25 | | 0.966890 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 14 1 2 | 1 35 | 1531 | 0.069839 | | 3 1 1 1 | 1 14 2 2 | 11 35 | 1541 | 0.096073 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9742 Printed all single excitations greater than 0.195800 Printed all double excitations greater than 0.040770 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.7212 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.1690 % Double Excitation Contribution : 3.8310 % ||T1||/||T2|| : 5.0103 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 | 26 | | 0.926134 | | 1 3 | 3 1 | 27 | | 0.223593 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 8 15 2 2 | 18 36 | 1593 | 0.044990 | | 1 1 3 1 | 19 14 1 2 | 43 35 | 1573 | 0.064325 | | 1 1 3 1 | 4 15 1 2 | 28 36 | 1603 | 0.062293 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9580 Printed all single excitations greater than 0.196132 Printed all double excitations greater than 0.039146 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.6516 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.4319 % Double Excitation Contribution : 4.5681 % ||T1||/||T2|| : 4.5707 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 | 26 | | -0.259797 | | 1 3 | 3 1 | 27 | | 0.916457 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 16 2 2 | 15 37 | 1635 | 0.043291 | | 1 1 3 1 | 11 16 1 2 | 35 37 | 1655 | 0.046804 | | 1 1 3 1 | 21 16 1 2 | 45 37 | 1665 | 0.076718 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9578 Printed all single excitations greater than 0.195379 Printed all double excitations greater than 0.042746 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= 0.504245 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.391350 10.649171 2 0.504355 13.724204 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= 0.504355 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.391350 10.649170 2 0.504355 13.724202 Converged root to diff. 0.000000 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -458.751279556778115 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.6492 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.8721 % Double Excitation Contribution : 4.1279 % ||T1||/||T2|| : 4.8193 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 | 25 | | 0.967037 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 14 1 2 | 1 35 | 1531 | 0.069370 | | 3 1 1 1 | 1 14 2 2 | 11 35 | 1541 | 0.095601 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9742 Printed all single excitations greater than 0.195829 Printed all double excitations greater than 0.040634 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.7242 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.1842 % Double Excitation Contribution : 3.8158 % ||T1||/||T2|| : 5.0207 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 | 26 | | 0.926233 | | 1 3 | 3 1 | 27 | | 0.223566 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 8 15 2 2 | 18 36 | 1593 | 0.044758 | | 1 1 3 1 | 19 14 1 2 | 43 35 | 1573 | 0.064080 | | 1 1 3 1 | 4 15 1 2 | 28 36 | 1603 | 0.062091 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9580 Printed all single excitations greater than 0.196147 Printed all double excitations greater than 0.039068 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.391350 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.391449 10.651875 Converged root to diff. -0.000099 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 1 -458.864185488830344 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.6519 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.8980 % Double Excitation Contribution : 4.1020 % ||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 | | +=============================================================================+ | 1 3 | 1 1 | 25 | | 0.967171 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 14 1 2 | 1 35 | 1531 | 0.068930 | | 3 1 1 1 | 1 14 2 2 | 11 35 | 1541 | 0.095164 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9743 Printed all single excitations greater than 0.195855 Printed all double excitations greater than 0.040507 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 8145 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= 0.594966 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3801915663 10.3455387830 2 0.4651283902 12.6567873322 3 0.5935613706 16.1516265087 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -458.875443152241530 @@ 3 2 -458.790506328324966 @@ 3 3 -458.662073347862645 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.3455 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8394 % Double Excitation Contribution (+/-): 0.2546 % / 0.9060 % ||T1||/||T2|| : 9.2282 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 | 25 | | 0.968952 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 14 1 2 | 1 35 | (-) 1531 | -0.035342 | | 3 1 1 1 | 1 14 2 2 | 11 35 | (-) 1541 | -0.037839 | | 2 1 3 2 | 1 10 1 1 | 19 30 | (+) 3621 | -0.025008 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9707 Printed all single excitations greater than 0.198836 Printed all double excitations greater than 0.021547 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.6568 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1426 % Double Excitation Contribution (+/-): 0.1483 % / 0.7090 % ||T1||/||T2|| : 10.7534 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 | 26 | | 0.884682 | | 1 3 | 3 1 | 27 | | 0.342075 | | 1 3 | 5 1 | 29 | | -0.216945 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 8 15 2 2 | 18 36 | (-) 1593 | -0.019871 | | 1 1 3 1 | 4 15 1 2 | 28 36 | (-) 1603 | -0.027779 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9736 Printed all single excitations greater than 0.199141 Printed all double excitations greater than 0.018519 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.1516 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8033 % Double Excitation Contribution (+/-): 0.2251 % / 0.9716 % ||T1||/||T2|| : 9.0864 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 | 26 | | -0.396368 | | 1 3 | 3 1 | 27 | | 0.881758 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 16 2 2 | 15 37 | (-) 1635 | -0.025525 | | 1 1 3 1 | 4 15 1 2 | 28 36 | (-) 1603 | 0.023052 | | 1 1 3 1 | 11 16 1 2 | 35 37 | (-) 1655 | -0.023735 | | 1 1 3 1 | 21 16 1 2 | 45 37 | (-) 1665 | -0.025411 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9680 Printed all single excitations greater than 0.198800 Printed all double excitations greater than 0.021879 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= 0.593561 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.380191 10.345520 2 0.465129 12.656795 3 0.593561 16.151616 Converged root to diff. 0.000000 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 3 -458.662073744758573 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.3455 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8394 % Double Excitation Contribution (+/-): 0.2546 % / 0.9060 % ||T1||/||T2|| : 9.2282 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 | 25 | | 0.968953 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 14 1 2 | 1 35 | (-) 1531 | -0.035342 | | 3 1 1 1 | 1 14 2 2 | 11 35 | (-) 1541 | -0.037839 | | 2 1 3 2 | 1 10 1 1 | 19 30 | (+) 3621 | -0.025008 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9707 Printed all single excitations greater than 0.198836 Printed all double excitations greater than 0.021547 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.6568 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1426 % Double Excitation Contribution (+/-): 0.1483 % / 0.7090 % ||T1||/||T2|| : 10.7534 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 | 26 | | 0.884683 | | 1 3 | 3 1 | 27 | | 0.342075 | | 1 3 | 5 1 | 29 | | -0.216944 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 8 15 2 2 | 18 36 | (-) 1593 | -0.019871 | | 1 1 3 1 | 4 15 1 2 | 28 36 | (-) 1603 | -0.027779 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9736 Printed all single excitations greater than 0.199141 Printed all double excitations greater than 0.018519 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.1516 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8033 % Double Excitation Contribution (+/-): 0.2251 % / 0.9716 % ||T1||/||T2|| : 9.0864 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 | 26 | | -0.396365 | | 1 3 | 3 1 | 27 | | 0.881760 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 16 2 2 | 15 37 | (-) 1635 | -0.025525 | | 1 1 3 1 | 4 15 1 2 | 28 36 | (-) 1603 | 0.023052 | | 1 1 3 1 | 11 16 1 2 | 35 37 | (-) 1655 | -0.023735 | | 1 1 3 1 | 21 16 1 2 | 45 37 | (-) 1665 | -0.025411 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9680 Printed all single excitations greater than 0.198800 Printed all double excitations greater than 0.021879 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= 0.465129 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.380291 10.348244 2 0.465232 12.659601 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= 0.465232 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.380291 10.348245 2 0.465232 12.659601 Converged root to diff. 0.000000 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -458.790402935542261 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.3482 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8487 % Double Excitation Contribution (+/-): 0.2522 % / 0.8991 % ||T1||/||T2|| : 9.2661 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 | 25 | | 0.969009 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 14 1 2 | 1 35 | (-) 1531 | -0.035068 | | 3 1 1 1 | 1 14 2 2 | 11 35 | (-) 1541 | -0.037614 | | 2 1 3 2 | 1 10 1 1 | 19 30 | (+) 3621 | -0.024779 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9707 Printed all single excitations greater than 0.198845 Printed all double excitations greater than 0.021459 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.6596 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1464 % Double Excitation Contribution (+/-): 0.1475 % / 0.7061 % ||T1||/||T2|| : 10.7773 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 | 26 | | 0.884733 | | 1 3 | 3 1 | 27 | | 0.342055 | | 1 3 | 5 1 | 29 | | -0.216905 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 8 15 2 2 | 18 36 | (-) 1593 | -0.019778 | | 1 1 3 1 | 4 15 1 2 | 28 36 | (-) 1603 | -0.027678 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9736 Printed all single excitations greater than 0.199145 Printed all double excitations greater than 0.018478 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.380291 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.380356 10.350003 Converged root to diff. -0.000065 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 1 -458.875279097747750 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.3500 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8541 % Double Excitation Contribution (+/-): 0.2507 % / 0.8952 % ||T1||/||T2|| : 9.2880 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 | 25 | | 0.969044 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 14 1 2 | 1 35 | (-) 1531 | -0.034927 | | 3 1 1 1 | 1 14 2 2 | 11 35 | (-) 1541 | -0.037493 | | 2 1 3 2 | 1 10 1 1 | 19 30 | (+) 3621 | -0.024660 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9707 Printed all single excitations greater than 0.198851 Printed all double excitations greater than 0.021410 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 3789 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= 0.680895 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.6125744217 16.6689979453 2 0.6150570536 16.7365537956 3 0.6801940326 18.5090211581 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -458.643060296834335 @@ 4 2 -458.640577664938519 @@ 4 3 -458.575440685915055 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.6690 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.7000 % Double Excitation Contribution : 4.3000 % ||T1||/||T2|| : 4.7176 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 | 19 | | 0.686904 | | 3 2 | 1 1 | 9 | | 0.686904 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 3 20 2 1 | 7 20 | 2564 | 0.060866 | | 3 1 2 1 | 9 20 1 1 | 17 20 | 2574 | 0.052400 | | 3 1 2 1 | 3 21 1 2 | 11 42 | 3184 | 0.052400 | | 2 1 3 1 | 3 21 1 2 | 21 42 | 3194 | 0.060866 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9780 Printed all single excitations greater than 0.195653 Printed all double excitations greater than 0.041473 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.7366 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.9458 % Double Excitation Contribution : 4.0542 % ||T1||/||T2|| : 4.8647 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 | 19 | | 0.683268 | | 3 2 | 1 1 | 9 | | -0.683268 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 3 20 2 1 | 7 20 | 2564 | -0.049421 | | 3 1 2 1 | 9 20 1 1 | 17 20 | 2574 | -0.049421 | | 3 1 2 1 | 3 21 1 2 | 11 42 | 3184 | 0.049421 | | 2 1 3 1 | 3 21 1 2 | 21 42 | 3194 | 0.049421 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9713 Printed all single excitations greater than 0.195904 Printed all double excitations greater than 0.040270 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 18.5090 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.1660 % Double Excitation Contribution : 3.8340 % ||T1||/||T2|| : 5.0083 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 | 20 | | -0.685030 | | 3 2 | 2 1 | 10 | | 0.685030 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | -0.009800 | | 3 2 1 1 | 1 2 1 1 | 1 2 | 46 | 0.009800 | | 3 2 1 1 | 2 2 2 1 | 12 2 | 57 | -0.009569 | | 3 2 1 1 | 2 2 1 2 | 2 12 | 497 | 0.009569 | | 4 2 2 1 | 2 2 1 1 | 22 2 | 67 | -0.011994 | | 4 2 2 1 | 3 2 1 1 | 23 2 | 68 | -0.010776 | | 4 2 2 1 | 4 2 1 1 | 24 2 | 69 | -0.033125 | | 4 2 2 1 | 2 2 1 2 | 22 12 | 517 | 0.016404 | | 4 2 2 1 | 3 2 1 2 | 23 12 | 518 | 0.019058 | | 4 2 2 1 | 4 2 1 2 | 24 12 | 519 | 0.031813 | | 1 2 3 1 | 1 2 1 1 | 25 2 | 70 | 0.014709 | | 1 2 3 1 | 6 2 1 1 | 30 2 | 75 | 0.009705 | | 1 2 3 1 | 18 2 1 1 | 42 2 | 87 | 0.033125 | | 1 2 3 1 | 19 2 1 1 | 43 2 | 88 | -0.009705 | | 1 2 3 1 | 1 2 1 2 | 25 12 | 520 | -0.010545 | | 1 2 3 1 | 7 2 1 2 | 31 12 | 526 | -0.019077 | | 1 2 3 1 | 18 2 1 2 | 42 12 | 537 | -0.031813 | | 1 2 3 1 | 20 2 1 2 | 44 12 | 539 | -0.019077 | | 3 1 1 2 | 2 1 1 1 | 2 21 | 902 | -0.033125 | | 3 1 1 2 | 2 1 2 1 | 12 21 | 912 | 0.031813 | | 3 1 1 2 | 2 2 1 1 | 2 22 | 947 | 0.009705 | | 3 1 1 2 | 2 3 2 1 | 12 23 | 1002 | 0.019077 | | 3 1 1 2 | 2 6 1 1 | 2 26 | 1127 | 0.011994 | | 3 1 1 2 | 2 6 2 1 | 12 26 | 1137 | -0.016404 | | 3 1 1 2 | 2 7 1 1 | 2 27 | 1172 | 0.010776 | | 3 1 1 2 | 2 7 2 1 | 12 27 | 1182 | -0.019058 | | 3 1 1 2 | 2 8 1 1 | 2 28 | 1217 | -0.033125 | | 3 1 1 2 | 2 8 2 1 | 12 28 | 1227 | 0.031813 | | 3 1 1 2 | 2 9 1 1 | 2 29 | 1262 | -0.014709 | | 3 1 1 2 | 2 9 2 1 | 12 29 | 1272 | 0.010545 | | 3 1 1 2 | 2 14 1 1 | 2 34 | 1487 | 0.009705 | | 3 1 1 2 | 2 15 2 1 | 12 35 | 1542 | -0.019077 | | 4 1 2 2 | 1 1 1 1 | 21 21 | 921 | -0.012698 | | 4 1 2 2 | 3 1 1 1 | 23 21 | 923 | -0.016128 | | 4 1 2 2 | 4 5 1 1 | 24 25 | 1104 | -0.012698 | | 4 1 2 2 | 4 7 1 1 | 24 27 | 1194 | -0.016128 | | 4 1 2 2 | 1 8 1 1 | 21 28 | 1236 | -0.012698 | | 4 1 2 2 | 3 8 1 1 | 23 28 | 1238 | -0.016128 | | 4 1 2 2 | 4 11 1 1 | 24 31 | 1374 | -0.014707 | | 4 1 2 2 | 4 12 1 1 | 24 32 | 1419 | 0.009028 | | 1 1 3 2 | 3 1 1 1 | 27 21 | 927 | -0.014707 | | 1 1 3 2 | 4 1 1 1 | 28 21 | 928 | 0.009028 | | 1 1 3 2 | 18 5 1 1 | 42 25 | 1122 | 0.012698 | | 1 1 3 2 | 18 7 1 1 | 42 27 | 1212 | 0.016128 | | 1 1 3 2 | 3 8 1 1 | 27 28 | 1242 | -0.014707 | | 1 1 3 2 | 4 8 1 1 | 28 28 | 1243 | 0.009028 | | 1 1 3 2 | 18 11 1 1 | 42 31 | 1392 | 0.014707 | | 1 1 3 2 | 18 12 1 1 | 42 32 | 1437 | -0.009028 | | 4 1 1 1 | 2 16 2 1 | 6 16 | 2451 | -0.011781 | | 4 1 1 1 | 3 20 2 1 | 7 20 | 2564 | 0.011327 | | 4 1 1 1 | 4 20 2 1 | 8 20 | 2565 | -0.018159 | | 4 1 1 1 | 2 21 1 1 | 2 21 | 2587 | -0.022103 | | 4 1 1 1 | 3 21 1 1 | 3 21 | 2588 | 0.013014 | | 4 1 1 1 | 2 1 1 2 | 2 22 | 2615 | -0.011781 | | 4 1 1 1 | 2 3 1 2 | 2 24 | 2671 | -0.011089 | | 4 1 1 1 | 2 4 1 2 | 2 25 | 2699 | -0.022664 | | 4 1 1 1 | 3 8 1 2 | 3 29 | 2812 | 0.008806 | | 3 1 2 1 | 8 2 1 1 | 16 2 | 2069 | -0.022103 | | 3 1 2 1 | 4 11 1 1 | 12 11 | 2317 | 0.024574 | | 3 1 2 1 | 9 20 1 1 | 17 20 | 2574 | 0.011327 | | 3 1 2 1 | 5 1 1 2 | 13 22 | 2626 | 0.023545 | | 3 1 2 1 | 7 1 1 2 | 15 22 | 2628 | -0.017907 | | 3 1 2 1 | 10 1 1 2 | 18 22 | 2631 | -0.018352 | | 3 1 2 1 | 5 8 1 2 | 13 29 | 2822 | 0.011006 | | 3 1 2 1 | 8 8 1 2 | 16 29 | 2825 | -0.008012 | | 3 1 2 1 | 2 10 1 2 | 10 31 | 2875 | -0.018352 | | 3 1 2 1 | 3 21 1 2 | 11 42 | 3184 | -0.011327 | | 2 1 3 1 | 8 2 1 1 | 26 2 | 2079 | 0.022103 | | 2 1 3 1 | 4 11 1 1 | 22 11 | 2327 | -0.024574 | | 2 1 3 1 | 6 15 1 1 | 24 15 | 2441 | 0.011781 | | 2 1 3 1 | 10 20 1 1 | 28 20 | 2585 | -0.008711 | | 2 1 3 1 | 3 21 1 1 | 21 21 | 2606 | 0.014387 | | 2 1 3 1 | 4 21 1 1 | 22 21 | 2607 | 0.009611 | | 2 1 3 1 | 5 21 1 1 | 23 21 | 2608 | 0.024574 | | 2 1 3 1 | 6 21 1 1 | 24 21 | 2609 | -0.008589 | | 2 1 3 1 | 7 21 1 1 | 25 21 | 2610 | 0.010569 | | 2 1 3 1 | 1 1 1 2 | 19 22 | 2632 | 0.010035 | | 2 1 3 1 | 7 1 1 2 | 25 22 | 2638 | -0.007859 | | 2 1 3 1 | 10 1 1 2 | 28 22 | 2641 | 0.018352 | | 2 1 3 1 | 9 2 1 2 | 27 23 | 2668 | 0.008831 | | 2 1 3 1 | 10 2 1 2 | 28 23 | 2669 | 0.010031 | | 2 1 3 1 | 2 3 1 2 | 20 24 | 2689 | -0.012616 | | 2 1 3 1 | 2 10 1 2 | 20 31 | 2885 | 0.018352 | | 2 1 3 1 | 6 11 1 2 | 24 32 | 2917 | -0.008632 | | 2 1 3 1 | 8 12 1 2 | 26 33 | 2947 | 0.011824 | | 2 1 3 1 | 3 21 1 2 | 21 42 | 3194 | -0.011327 | | 2 1 3 1 | 4 21 1 2 | 22 42 | 3195 | 0.018159 | | 4 2 1 2 | 4 1 1 1 | 4 43 | 3205 | 0.008711 | | 4 2 1 2 | 2 1 2 1 | 6 43 | 3207 | -0.022103 | | 4 2 1 2 | 3 1 2 1 | 7 43 | 3208 | -0.013014 | | 4 2 1 2 | 1 2 1 1 | 1 44 | 3230 | -0.010569 | | 4 2 1 2 | 2 2 2 1 | 6 44 | 3235 | -0.011781 | | 4 2 1 2 | 1 3 1 1 | 1 45 | 3258 | 0.017907 | | 4 2 1 2 | 4 3 1 1 | 4 45 | 3261 | 0.018352 | | 4 2 1 2 | 1 3 2 1 | 5 45 | 3262 | -0.010035 | | 4 2 1 2 | 3 4 1 1 | 3 46 | 3288 | -0.008831 | | 4 2 1 2 | 4 4 1 1 | 4 46 | 3289 | -0.010031 | | 4 2 1 2 | 2 4 2 1 | 6 46 | 3291 | 0.011089 | | 4 2 1 2 | 2 5 2 1 | 6 47 | 3319 | 0.012616 | | 4 2 1 2 | 3 9 2 1 | 7 51 | 3432 | -0.011006 | | 3 2 2 2 | 2 9 1 1 | 10 51 | 3435 | 0.008012 | | 3 2 2 2 | 9 9 1 1 | 17 51 | 3442 | -0.008806 | | 2 2 3 2 | 7 1 1 1 | 25 43 | 3226 | -0.014387 | | 2 2 3 2 | 8 1 1 1 | 26 43 | 3227 | -0.009611 | | 2 2 3 2 | 9 1 1 1 | 27 43 | 3228 | 0.024574 | | 2 2 3 2 | 10 1 1 1 | 28 43 | 3229 | 0.008589 | | 2 2 3 2 | 1 2 1 1 | 19 44 | 3248 | 0.007859 | | 2 2 3 2 | 4 2 1 1 | 22 44 | 3251 | -0.018352 | | 2 2 3 2 | 9 2 1 1 | 27 44 | 3256 | -0.023545 | | 2 2 3 2 | 6 4 1 1 | 24 46 | 3309 | 0.022664 | | 3 3 2 3 | 6 1 1 1 | 14 53 | 3495 | -0.018352 | | 2 3 3 3 | 6 1 1 1 | 24 53 | 3505 | 0.018352 | | 2 3 3 3 | 10 2 1 1 | 28 54 | 3537 | 0.008632 | | 2 3 3 3 | 2 3 1 1 | 20 55 | 3557 | -0.011824 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9847 Printed all single excitations greater than 0.196129 Printed all double excitations greater than 0.007832 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= 0.680194 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.612575 16.669015 2 0.615058 16.736567 3 0.680195 18.509036 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 -458.575440138448585 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.6690 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.7000 % Double Excitation Contribution : 4.3000 % ||T1||/||T2|| : 4.7176 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 | 19 | | 0.686904 | | 3 2 | 1 1 | 9 | | 0.686904 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 3 20 2 1 | 7 20 | 2564 | 0.060866 | | 3 1 2 1 | 9 20 1 1 | 17 20 | 2574 | 0.052400 | | 3 1 2 1 | 3 21 1 2 | 11 42 | 3184 | 0.052400 | | 2 1 3 1 | 3 21 1 2 | 21 42 | 3194 | 0.060866 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9780 Printed all single excitations greater than 0.195653 Printed all double excitations greater than 0.041473 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.7366 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.9458 % Double Excitation Contribution : 4.0542 % ||T1||/||T2|| : 4.8647 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 | 19 | | 0.683268 | | 3 2 | 1 1 | 9 | | -0.683268 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 3 20 2 1 | 7 20 | 2564 | -0.049421 | | 3 1 2 1 | 9 20 1 1 | 17 20 | 2574 | -0.049421 | | 3 1 2 1 | 3 21 1 2 | 11 42 | 3184 | 0.049421 | | 2 1 3 1 | 3 21 1 2 | 21 42 | 3194 | 0.049421 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9713 Printed all single excitations greater than 0.195904 Printed all double excitations greater than 0.040270 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 18.5090 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.1660 % Double Excitation Contribution : 3.8340 % ||T1||/||T2|| : 5.0083 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 | 20 | | -0.685030 | | 3 2 | 2 1 | 10 | | 0.685030 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | -0.009800 | | 3 2 1 1 | 1 2 1 1 | 1 2 | 46 | 0.009800 | | 3 2 1 1 | 2 2 2 1 | 12 2 | 57 | -0.009569 | | 3 2 1 1 | 2 2 1 2 | 2 12 | 497 | 0.009569 | | 4 2 2 1 | 2 2 1 1 | 22 2 | 67 | -0.011994 | | 4 2 2 1 | 3 2 1 1 | 23 2 | 68 | -0.010776 | | 4 2 2 1 | 4 2 1 1 | 24 2 | 69 | -0.033125 | | 4 2 2 1 | 2 2 1 2 | 22 12 | 517 | 0.016404 | | 4 2 2 1 | 3 2 1 2 | 23 12 | 518 | 0.019058 | | 4 2 2 1 | 4 2 1 2 | 24 12 | 519 | 0.031813 | | 1 2 3 1 | 1 2 1 1 | 25 2 | 70 | 0.014709 | | 1 2 3 1 | 6 2 1 1 | 30 2 | 75 | 0.009705 | | 1 2 3 1 | 18 2 1 1 | 42 2 | 87 | 0.033125 | | 1 2 3 1 | 19 2 1 1 | 43 2 | 88 | -0.009705 | | 1 2 3 1 | 1 2 1 2 | 25 12 | 520 | -0.010545 | | 1 2 3 1 | 7 2 1 2 | 31 12 | 526 | -0.019077 | | 1 2 3 1 | 18 2 1 2 | 42 12 | 537 | -0.031813 | | 1 2 3 1 | 20 2 1 2 | 44 12 | 539 | -0.019077 | | 3 1 1 2 | 2 1 1 1 | 2 21 | 902 | -0.033125 | | 3 1 1 2 | 2 1 2 1 | 12 21 | 912 | 0.031813 | | 3 1 1 2 | 2 2 1 1 | 2 22 | 947 | 0.009705 | | 3 1 1 2 | 2 3 2 1 | 12 23 | 1002 | 0.019077 | | 3 1 1 2 | 2 6 1 1 | 2 26 | 1127 | 0.011994 | | 3 1 1 2 | 2 6 2 1 | 12 26 | 1137 | -0.016405 | | 3 1 1 2 | 2 7 1 1 | 2 27 | 1172 | 0.010776 | | 3 1 1 2 | 2 7 2 1 | 12 27 | 1182 | -0.019058 | | 3 1 1 2 | 2 8 1 1 | 2 28 | 1217 | -0.033125 | | 3 1 1 2 | 2 8 2 1 | 12 28 | 1227 | 0.031813 | | 3 1 1 2 | 2 9 1 1 | 2 29 | 1262 | -0.014709 | | 3 1 1 2 | 2 9 2 1 | 12 29 | 1272 | 0.010545 | | 3 1 1 2 | 2 14 1 1 | 2 34 | 1487 | 0.009705 | | 3 1 1 2 | 2 15 2 1 | 12 35 | 1542 | -0.019077 | | 4 1 2 2 | 1 1 1 1 | 21 21 | 921 | -0.012698 | | 4 1 2 2 | 3 1 1 1 | 23 21 | 923 | -0.016128 | | 4 1 2 2 | 4 5 1 1 | 24 25 | 1104 | -0.012698 | | 4 1 2 2 | 4 7 1 1 | 24 27 | 1194 | -0.016128 | | 4 1 2 2 | 1 8 1 1 | 21 28 | 1236 | -0.012698 | | 4 1 2 2 | 3 8 1 1 | 23 28 | 1238 | -0.016128 | | 4 1 2 2 | 4 11 1 1 | 24 31 | 1374 | -0.014707 | | 4 1 2 2 | 4 12 1 1 | 24 32 | 1419 | 0.009028 | | 1 1 3 2 | 3 1 1 1 | 27 21 | 927 | -0.014707 | | 1 1 3 2 | 4 1 1 1 | 28 21 | 928 | 0.009028 | | 1 1 3 2 | 18 5 1 1 | 42 25 | 1122 | 0.012698 | | 1 1 3 2 | 18 7 1 1 | 42 27 | 1212 | 0.016128 | | 1 1 3 2 | 3 8 1 1 | 27 28 | 1242 | -0.014707 | | 1 1 3 2 | 4 8 1 1 | 28 28 | 1243 | 0.009028 | | 1 1 3 2 | 18 11 1 1 | 42 31 | 1392 | 0.014707 | | 1 1 3 2 | 18 12 1 1 | 42 32 | 1437 | -0.009028 | | 4 1 1 1 | 2 16 2 1 | 6 16 | 2451 | -0.011781 | | 4 1 1 1 | 3 20 2 1 | 7 20 | 2564 | 0.011327 | | 4 1 1 1 | 4 20 2 1 | 8 20 | 2565 | -0.018159 | | 4 1 1 1 | 2 21 1 1 | 2 21 | 2587 | -0.022103 | | 4 1 1 1 | 3 21 1 1 | 3 21 | 2588 | 0.013014 | | 4 1 1 1 | 2 1 1 2 | 2 22 | 2615 | -0.011781 | | 4 1 1 1 | 2 3 1 2 | 2 24 | 2671 | -0.011089 | | 4 1 1 1 | 2 4 1 2 | 2 25 | 2699 | -0.022664 | | 4 1 1 1 | 3 8 1 2 | 3 29 | 2812 | 0.008806 | | 3 1 2 1 | 8 2 1 1 | 16 2 | 2069 | -0.022103 | | 3 1 2 1 | 4 11 1 1 | 12 11 | 2317 | 0.024574 | | 3 1 2 1 | 9 20 1 1 | 17 20 | 2574 | 0.011327 | | 3 1 2 1 | 5 1 1 2 | 13 22 | 2626 | 0.023545 | | 3 1 2 1 | 7 1 1 2 | 15 22 | 2628 | -0.017907 | | 3 1 2 1 | 10 1 1 2 | 18 22 | 2631 | -0.018352 | | 3 1 2 1 | 5 8 1 2 | 13 29 | 2822 | 0.011006 | | 3 1 2 1 | 8 8 1 2 | 16 29 | 2825 | -0.008012 | | 3 1 2 1 | 2 10 1 2 | 10 31 | 2875 | -0.018352 | | 3 1 2 1 | 3 21 1 2 | 11 42 | 3184 | -0.011327 | | 2 1 3 1 | 8 2 1 1 | 26 2 | 2079 | 0.022103 | | 2 1 3 1 | 4 11 1 1 | 22 11 | 2327 | -0.024574 | | 2 1 3 1 | 6 15 1 1 | 24 15 | 2441 | 0.011781 | | 2 1 3 1 | 10 20 1 1 | 28 20 | 2585 | -0.008711 | | 2 1 3 1 | 3 21 1 1 | 21 21 | 2606 | 0.014387 | | 2 1 3 1 | 4 21 1 1 | 22 21 | 2607 | 0.009611 | | 2 1 3 1 | 5 21 1 1 | 23 21 | 2608 | 0.024574 | | 2 1 3 1 | 6 21 1 1 | 24 21 | 2609 | -0.008589 | | 2 1 3 1 | 7 21 1 1 | 25 21 | 2610 | 0.010569 | | 2 1 3 1 | 1 1 1 2 | 19 22 | 2632 | 0.010035 | | 2 1 3 1 | 7 1 1 2 | 25 22 | 2638 | -0.007859 | | 2 1 3 1 | 10 1 1 2 | 28 22 | 2641 | 0.018352 | | 2 1 3 1 | 9 2 1 2 | 27 23 | 2668 | 0.008831 | | 2 1 3 1 | 10 2 1 2 | 28 23 | 2669 | 0.010031 | | 2 1 3 1 | 2 3 1 2 | 20 24 | 2689 | -0.012616 | | 2 1 3 1 | 2 10 1 2 | 20 31 | 2885 | 0.018352 | | 2 1 3 1 | 6 11 1 2 | 24 32 | 2917 | -0.008632 | | 2 1 3 1 | 8 12 1 2 | 26 33 | 2947 | 0.011824 | | 2 1 3 1 | 3 21 1 2 | 21 42 | 3194 | -0.011327 | | 2 1 3 1 | 4 21 1 2 | 22 42 | 3195 | 0.018159 | | 4 2 1 2 | 4 1 1 1 | 4 43 | 3205 | 0.008711 | | 4 2 1 2 | 2 1 2 1 | 6 43 | 3207 | -0.022103 | | 4 2 1 2 | 3 1 2 1 | 7 43 | 3208 | -0.013014 | | 4 2 1 2 | 1 2 1 1 | 1 44 | 3230 | -0.010569 | | 4 2 1 2 | 2 2 2 1 | 6 44 | 3235 | -0.011781 | | 4 2 1 2 | 1 3 1 1 | 1 45 | 3258 | 0.017907 | | 4 2 1 2 | 4 3 1 1 | 4 45 | 3261 | 0.018352 | | 4 2 1 2 | 1 3 2 1 | 5 45 | 3262 | -0.010035 | | 4 2 1 2 | 3 4 1 1 | 3 46 | 3288 | -0.008831 | | 4 2 1 2 | 4 4 1 1 | 4 46 | 3289 | -0.010031 | | 4 2 1 2 | 2 4 2 1 | 6 46 | 3291 | 0.011089 | | 4 2 1 2 | 2 5 2 1 | 6 47 | 3319 | 0.012616 | | 4 2 1 2 | 3 9 2 1 | 7 51 | 3432 | -0.011006 | | 3 2 2 2 | 2 9 1 1 | 10 51 | 3435 | 0.008012 | | 3 2 2 2 | 9 9 1 1 | 17 51 | 3442 | -0.008806 | | 2 2 3 2 | 7 1 1 1 | 25 43 | 3226 | -0.014387 | | 2 2 3 2 | 8 1 1 1 | 26 43 | 3227 | -0.009611 | | 2 2 3 2 | 9 1 1 1 | 27 43 | 3228 | 0.024574 | | 2 2 3 2 | 10 1 1 1 | 28 43 | 3229 | 0.008589 | | 2 2 3 2 | 1 2 1 1 | 19 44 | 3248 | 0.007859 | | 2 2 3 2 | 4 2 1 1 | 22 44 | 3251 | -0.018352 | | 2 2 3 2 | 9 2 1 1 | 27 44 | 3256 | -0.023545 | | 2 2 3 2 | 6 4 1 1 | 24 46 | 3309 | 0.022664 | | 3 3 2 3 | 6 1 1 1 | 14 53 | 3495 | -0.018352 | | 2 3 3 3 | 6 1 1 1 | 24 53 | 3505 | 0.018352 | | 2 3 3 3 | 10 2 1 1 | 28 54 | 3537 | 0.008632 | | 2 3 3 3 | 2 3 1 1 | 20 55 | 3557 | -0.011824 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9847 Printed all single excitations greater than 0.196129 Printed all double excitations greater than 0.007832 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= 0.615058 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.612648 16.670993 2 0.615117 16.738185 Converged root to diff. -0.000059 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -458.640517707595279 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.6710 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.7147 % Double Excitation Contribution : 4.2853 % ||T1||/||T2|| : 4.7261 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 | 19 | | 0.686958 | | 3 2 | 1 1 | 9 | | 0.686958 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 3 20 2 1 | 7 20 | 2564 | 0.060765 | | 3 1 2 1 | 9 20 1 1 | 17 20 | 2574 | 0.052271 | | 3 1 2 1 | 3 21 1 2 | 11 42 | 3184 | 0.052271 | | 2 1 3 1 | 3 21 1 2 | 21 42 | 3194 | 0.060765 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9781 Printed all single excitations greater than 0.195668 Printed all double excitations greater than 0.041402 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.7382 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.9578 % Double Excitation Contribution : 4.0422 % ||T1||/||T2|| : 4.8723 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 | 19 | | 0.683314 | | 3 2 | 1 1 | 9 | | -0.683314 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 3 20 2 1 | 7 20 | 2564 | -0.049304 | | 3 1 2 1 | 9 20 1 1 | 17 20 | 2574 | -0.049304 | | 3 1 2 1 | 3 21 1 2 | 11 42 | 3184 | 0.049304 | | 2 1 3 1 | 3 21 1 2 | 21 42 | 3194 | 0.049304 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9714 Printed all single excitations greater than 0.195916 Printed all double excitations greater than 0.040211 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.612648 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.612650 16.671048 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 -458.642984945110584 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.6710 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.7147 % Double Excitation Contribution : 4.2853 % ||T1||/||T2|| : 4.7261 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 | 19 | | 0.686958 | | 3 2 | 1 1 | 9 | | 0.686958 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 3 20 2 1 | 7 20 | 2564 | 0.060765 | | 3 1 2 1 | 9 20 1 1 | 17 20 | 2574 | 0.052271 | | 3 1 2 1 | 3 21 1 2 | 11 42 | 3184 | 0.052271 | | 2 1 3 1 | 3 21 1 2 | 21 42 | 3194 | 0.060765 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9781 Printed all single excitations greater than 0.195668 Printed all double excitations greater than 0.041402 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 7550 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= 0.650377 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5951634816 16.1952221656 2 0.6165662695 16.7776216500 3 0.6501737537 17.6921278155 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -458.660471236905323 @@ 4 2 -458.639068449016577 @@ 4 3 -458.605460964794247 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.1952 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0203 % Double Excitation Contribution (+/-): 0.1661 % / 0.8137 % ||T1||/||T2|| : 10.0532 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 | 19 | | 0.687901 | | 3 2 | 1 1 | 9 | | 0.687901 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 3 20 2 1 | 7 20 | (-) 2564 | -0.022934 | | 2 1 3 1 | 3 21 1 2 | 21 42 | (-) 3194 | -0.022934 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9734 Printed all single excitations greater than 0.199018 Printed all double excitations greater than 0.019796 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.7776 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7434 % Double Excitation Contribution (+/-): 0.1874 % / 1.0692 % ||T1||/||T2|| : 8.8644 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 | 19 | | -0.695427 | | 3 2 | 1 1 | 9 | | 0.695427 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 3 20 2 1 | 7 20 | (-) 2564 | -0.028998 | | 2 1 3 1 | 3 21 1 2 | 21 42 | (-) 3194 | 0.028998 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9843 Printed all single excitations greater than 0.198739 Printed all double excitations greater than 0.022420 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.6921 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2207 % Double Excitation Contribution (+/-): 0.1176 % / 0.6618 % ||T1||/||T2|| : 11.2834 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 | 20 | | 0.686767 | | 3 2 | 2 1 | 10 | | 0.686767 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.005062 | | 3 2 1 1 | 1 2 1 1 | 1 2 | (-) 46 | -0.005062 | | 3 2 1 1 | 2 2 2 1 | 12 2 | (-) 57 | 0.005477 | | 3 2 1 1 | 2 2 1 2 | 2 12 | (-) 497 | -0.005477 | | 4 2 2 1 | 2 2 1 1 | 22 2 | (-) 67 | 0.006637 | | 4 2 2 1 | 3 2 1 1 | 23 2 | (-) 68 | 0.003684 | | 4 2 2 1 | 4 2 1 1 | 24 2 | (-) 69 | 0.007060 | | 4 2 2 1 | 1 2 1 2 | 21 12 | (-) 516 | 0.003770 | | 4 2 2 1 | 2 2 1 2 | 22 12 | (-) 517 | -0.004386 | | 4 2 2 1 | 3 2 1 2 | 23 12 | (-) 518 | 0.004755 | | 4 2 2 1 | 4 2 1 2 | 24 12 | (-) 519 | -0.005133 | | 1 2 3 1 | 3 2 1 1 | 27 2 | (-) 72 | 0.004012 | | 1 2 3 1 | 18 2 1 1 | 42 2 | (+) 87 | 0.004213 | | 1 2 3 1 | 18 2 1 1 | 42 2 | (-) 87 | -0.016438 | | 1 2 3 1 | 19 2 1 1 | 43 2 | (-) 88 | 0.004791 | | 1 2 3 1 | 3 2 1 2 | 27 12 | (-) 522 | 0.004210 | | 1 2 3 1 | 7 2 1 2 | 31 12 | (-) 526 | -0.003639 | | 1 2 3 1 | 18 2 1 2 | 42 12 | (+) 537 | -0.004674 | | 1 2 3 1 | 18 2 1 2 | 42 12 | (-) 537 | 0.014591 | | 1 2 3 1 | 20 2 1 2 | 44 12 | (-) 539 | 0.008827 | | 3 1 1 2 | 2 1 1 1 | 2 21 | (+) 902 | 0.004213 | | 3 1 1 2 | 2 1 1 1 | 2 21 | (-) 902 | 0.016438 | | 3 1 1 2 | 2 1 2 1 | 12 21 | (+) 912 | -0.004674 | | 3 1 1 2 | 2 1 2 1 | 12 21 | (-) 912 | -0.014591 | | 3 1 1 2 | 2 2 1 1 | 2 22 | (-) 947 | -0.004791 | | 3 1 1 2 | 2 3 2 1 | 12 23 | (-) 1002 | -0.008827 | | 3 1 1 2 | 2 5 2 1 | 12 25 | (-) 1092 | -0.003770 | | 3 1 1 2 | 2 6 1 1 | 2 26 | (-) 1127 | -0.006637 | | 3 1 1 2 | 2 6 2 1 | 12 26 | (-) 1137 | 0.004386 | | 3 1 1 2 | 2 7 1 1 | 2 27 | (-) 1172 | -0.003684 | | 3 1 1 2 | 2 7 2 1 | 12 27 | (-) 1182 | -0.004755 | | 3 1 1 2 | 2 8 1 1 | 2 28 | (-) 1217 | 0.007060 | | 3 1 1 2 | 2 8 2 1 | 12 28 | (-) 1227 | -0.005133 | | 3 1 1 2 | 2 11 1 1 | 2 31 | (-) 1352 | -0.004012 | | 3 1 1 2 | 2 11 2 1 | 12 31 | (-) 1362 | -0.004210 | | 3 1 1 2 | 2 15 2 1 | 12 35 | (-) 1542 | -0.003639 | | 4 1 2 2 | 4 3 1 1 | 24 23 | (-) 1014 | -0.004813 | | 4 1 2 2 | 4 5 1 1 | 24 25 | (-) 1104 | -0.007244 | | 4 1 2 2 | 4 7 1 1 | 24 27 | (-) 1194 | -0.008532 | | 4 1 2 2 | 1 8 1 1 | 21 28 | (+) 1236 | -0.006066 | | 4 1 2 2 | 1 8 1 1 | 21 28 | (-) 1236 | -0.007244 | | 4 1 2 2 | 2 8 1 1 | 22 28 | (+) 1237 | -0.004753 | | 4 1 2 2 | 3 8 1 1 | 23 28 | (+) 1238 | -0.007517 | | 4 1 2 2 | 3 8 1 1 | 23 28 | (-) 1238 | -0.008532 | | 4 1 2 2 | 4 11 1 1 | 24 31 | (+) 1374 | 0.004859 | | 4 1 2 2 | 4 11 1 1 | 24 31 | (-) 1374 | -0.007470 | | 4 1 2 2 | 4 12 1 1 | 24 32 | (+) 1419 | -0.003742 | | 4 1 2 2 | 4 12 1 1 | 24 32 | (-) 1419 | 0.004445 | | 4 1 2 2 | 2 15 1 1 | 22 35 | (+) 1552 | 0.003926 | | 4 1 2 2 | 3 15 1 1 | 23 35 | (+) 1553 | 0.004120 | | 4 1 2 2 | 4 15 1 1 | 24 35 | (-) 1554 | -0.004073 | | 4 1 2 2 | 4 16 1 1 | 24 36 | (-) 1599 | 0.003855 | | 1 1 3 2 | 7 1 1 1 | 31 21 | (-) 931 | 0.005271 | | 1 1 3 2 | 20 1 1 1 | 44 21 | (-) 944 | -0.003615 | | 1 1 3 2 | 18 3 1 1 | 42 23 | (-) 1032 | 0.003615 | | 1 1 3 2 | 3 8 1 1 | 27 28 | (-) 1242 | -0.007470 | | 1 1 3 2 | 4 8 1 1 | 28 28 | (-) 1243 | 0.004445 | | 1 1 3 2 | 7 8 1 1 | 31 28 | (-) 1246 | 0.004073 | | 1 1 3 2 | 8 8 1 1 | 32 28 | (-) 1247 | 0.003855 | | 1 1 3 2 | 20 8 1 1 | 44 28 | (-) 1259 | -0.004813 | | 1 1 3 2 | 1 15 1 1 | 25 35 | (+) 1555 | -0.003831 | | 1 1 3 2 | 18 15 1 1 | 42 35 | (-) 1572 | 0.005271 | | 4 1 1 1 | 3 20 2 1 | 7 20 | (-) 2564 | -0.005956 | | 4 1 1 1 | 4 20 2 1 | 8 20 | (-) 2565 | 0.004656 | | 4 1 1 1 | 2 21 1 1 | 2 21 | (+) 2587 | 0.006008 | | 4 1 1 1 | 2 21 1 1 | 2 21 | (-) 2587 | 0.011493 | | 4 1 1 1 | 3 21 1 1 | 3 21 | (-) 2588 | -0.006546 | | 4 1 1 1 | 4 21 2 1 | 8 21 | (-) 2593 | -0.003899 | | 4 1 1 1 | 2 1 1 2 | 2 22 | (-) 2615 | 0.006090 | | 4 1 1 1 | 2 3 1 2 | 2 24 | (-) 2671 | 0.005566 | | 4 1 1 1 | 2 4 1 2 | 2 25 | (-) 2699 | 0.008638 | | 3 1 2 1 | 7 19 1 1 | 15 19 | (-) 2544 | -0.004155 | | 3 1 2 1 | 9 20 1 1 | 17 20 | (-) 2574 | -0.005874 | | 3 1 2 1 | 10 20 1 1 | 18 20 | (+) 2575 | -0.004094 | | 3 1 2 1 | 10 20 1 1 | 18 20 | (-) 2575 | 0.007966 | | 3 1 2 1 | 5 1 1 2 | 13 22 | (-) 2626 | -0.013254 | | 3 1 2 1 | 7 1 1 2 | 15 22 | (-) 2628 | 0.005751 | | 3 1 2 1 | 10 1 1 2 | 18 22 | (-) 2631 | 0.005817 | | 3 1 2 1 | 4 7 1 2 | 12 28 | (-) 2793 | 0.003777 | | 3 1 2 1 | 9 7 1 2 | 17 28 | (-) 2798 | 0.003740 | | 3 1 2 1 | 5 8 1 2 | 13 29 | (-) 2822 | -0.005609 | | 3 1 2 1 | 8 8 1 2 | 16 29 | (-) 2825 | 0.004086 | | 3 1 2 1 | 3 21 1 2 | 11 42 | (-) 3184 | -0.005874 | | 3 1 2 1 | 4 21 1 2 | 12 42 | (-) 3185 | 0.007966 | | 2 1 3 1 | 10 20 1 1 | 28 20 | (-) 2585 | 0.004114 | | 2 1 3 1 | 3 21 1 1 | 21 21 | (-) 2606 | -0.006788 | | 2 1 3 1 | 4 21 1 1 | 22 21 | (+) 2607 | -0.005538 | | 2 1 3 1 | 4 21 1 1 | 22 21 | (-) 2607 | -0.005146 | | 2 1 3 1 | 5 21 1 1 | 23 21 | (+) 2608 | -0.004921 | | 2 1 3 1 | 5 21 1 1 | 23 21 | (-) 2608 | -0.012699 | | 2 1 3 1 | 6 21 1 1 | 24 21 | (-) 2609 | 0.004440 | | 2 1 3 1 | 7 21 1 1 | 25 21 | (-) 2610 | -0.005335 | | 2 1 3 1 | 7 1 1 2 | 25 22 | (+) 2638 | 0.005736 | | 2 1 3 1 | 7 1 1 2 | 25 22 | (-) 2638 | 0.003907 | | 2 1 3 1 | 10 1 1 2 | 28 22 | (-) 2641 | -0.009261 | | 2 1 3 1 | 9 2 1 2 | 27 23 | (-) 2668 | -0.004374 | | 2 1 3 1 | 10 2 1 2 | 28 23 | (+) 2669 | 0.003622 | | 2 1 3 1 | 10 2 1 2 | 28 23 | (-) 2669 | -0.005094 | | 2 1 3 1 | 2 3 1 2 | 20 24 | (-) 2689 | 0.006113 | | 2 1 3 1 | 6 11 1 2 | 24 32 | (-) 2917 | 0.004554 | | 2 1 3 1 | 8 12 1 2 | 26 33 | (-) 2947 | -0.004342 | | 2 1 3 1 | 1 20 1 2 | 19 41 | (-) 3164 | -0.004155 | | 2 1 3 1 | 3 21 1 2 | 21 42 | (-) 3194 | -0.005956 | | 2 1 3 1 | 4 21 1 2 | 22 42 | (-) 3195 | 0.004656 | | 4 2 1 2 | 4 1 1 1 | 4 43 | (-) 3205 | 0.004114 | | 4 2 1 2 | 2 1 2 1 | 6 43 | (+) 3207 | -0.006008 | | 4 2 1 2 | 2 1 2 1 | 6 43 | (-) 3207 | -0.011493 | | 4 2 1 2 | 3 1 2 1 | 7 43 | (-) 3208 | -0.006546 | | 4 2 1 2 | 1 2 1 1 | 1 44 | (-) 3230 | -0.005335 | | 4 2 1 2 | 2 2 2 1 | 6 44 | (-) 3235 | -0.006090 | | 4 2 1 2 | 1 3 1 1 | 1 45 | (-) 3258 | 0.005751 | | 4 2 1 2 | 4 3 1 1 | 4 45 | (-) 3261 | 0.005817 | | 4 2 1 2 | 3 4 1 1 | 3 46 | (-) 3288 | -0.004374 | | 4 2 1 2 | 4 4 1 1 | 4 46 | (+) 3289 | 0.003622 | | 4 2 1 2 | 4 4 1 1 | 4 46 | (-) 3289 | -0.005094 | | 4 2 1 2 | 2 4 2 1 | 6 46 | (-) 3291 | 0.005566 | | 4 2 1 2 | 2 5 2 1 | 6 47 | (-) 3319 | 0.006113 | | 4 2 1 2 | 3 9 2 1 | 7 51 | (-) 3432 | -0.005609 | | 3 2 2 2 | 4 1 1 1 | 12 43 | (-) 3213 | 0.003899 | | 3 2 2 2 | 9 2 1 1 | 17 44 | (+) 3246 | 0.004094 | | 3 2 2 2 | 8 8 1 1 | 16 50 | (-) 3413 | 0.003777 | | 3 2 2 2 | 2 9 1 1 | 10 51 | (-) 3435 | 0.004086 | | 2 2 3 2 | 7 1 1 1 | 25 43 | (-) 3226 | -0.006788 | | 2 2 3 2 | 8 1 1 1 | 26 43 | (+) 3227 | -0.005538 | | 2 2 3 2 | 8 1 1 1 | 26 43 | (-) 3227 | -0.005146 | | 2 2 3 2 | 9 1 1 1 | 27 43 | (+) 3228 | 0.004921 | | 2 2 3 2 | 9 1 1 1 | 27 43 | (-) 3228 | 0.012699 | | 2 2 3 2 | 10 1 1 1 | 28 43 | (-) 3229 | 0.004440 | | 2 2 3 2 | 1 2 1 1 | 19 44 | (-) 3248 | 0.003907 | | 2 2 3 2 | 4 2 1 1 | 22 44 | (-) 3251 | -0.009261 | | 2 2 3 2 | 9 2 1 1 | 27 44 | (-) 3256 | -0.013254 | | 2 2 3 2 | 6 4 1 1 | 24 46 | (+) 3309 | -0.005736 | | 2 2 3 2 | 6 4 1 1 | 24 46 | (-) 3309 | 0.008638 | | 2 2 3 2 | 3 8 1 1 | 21 50 | (-) 3418 | 0.003740 | | 2 3 3 3 | 10 2 1 1 | 28 54 | (-) 3537 | 0.004554 | | 2 3 3 3 | 2 3 1 1 | 20 55 | (-) 3557 | -0.004342 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9741 Printed all single excitations greater than 0.199219 Printed all double excitations greater than 0.003531 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= 0.650174 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.595163 16.195223 2 0.616566 16.777622 3 0.650174 17.692130 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 -458.605460895405258 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.1952 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0203 % Double Excitation Contribution (+/-): 0.1661 % / 0.8137 % ||T1||/||T2|| : 10.0532 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 | 19 | | 0.687901 | | 3 2 | 1 1 | 9 | | 0.687901 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 3 20 2 1 | 7 20 | (-) 2564 | -0.022934 | | 2 1 3 1 | 3 21 1 2 | 21 42 | (-) 3194 | -0.022934 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9734 Printed all single excitations greater than 0.199018 Printed all double excitations greater than 0.019796 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.7776 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7434 % Double Excitation Contribution (+/-): 0.1874 % / 1.0692 % ||T1||/||T2|| : 8.8644 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 | 19 | | -0.695427 | | 3 2 | 1 1 | 9 | | 0.695427 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 3 20 2 1 | 7 20 | (-) 2564 | -0.028998 | | 2 1 3 1 | 3 21 1 2 | 21 42 | (-) 3194 | 0.028998 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9843 Printed all single excitations greater than 0.198739 Printed all double excitations greater than 0.022420 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.6921 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2207 % Double Excitation Contribution (+/-): 0.1176 % / 0.6618 % ||T1||/||T2|| : 11.2834 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 | 20 | | 0.686767 | | 3 2 | 2 1 | 10 | | 0.686767 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.005062 | | 3 2 1 1 | 1 2 1 1 | 1 2 | (-) 46 | -0.005062 | | 3 2 1 1 | 2 2 2 1 | 12 2 | (-) 57 | 0.005477 | | 3 2 1 1 | 2 2 1 2 | 2 12 | (-) 497 | -0.005477 | | 4 2 2 1 | 2 2 1 1 | 22 2 | (-) 67 | 0.006637 | | 4 2 2 1 | 3 2 1 1 | 23 2 | (-) 68 | 0.003684 | | 4 2 2 1 | 4 2 1 1 | 24 2 | (-) 69 | 0.007060 | | 4 2 2 1 | 1 2 1 2 | 21 12 | (-) 516 | 0.003770 | | 4 2 2 1 | 2 2 1 2 | 22 12 | (-) 517 | -0.004386 | | 4 2 2 1 | 3 2 1 2 | 23 12 | (-) 518 | 0.004755 | | 4 2 2 1 | 4 2 1 2 | 24 12 | (-) 519 | -0.005133 | | 1 2 3 1 | 3 2 1 1 | 27 2 | (-) 72 | 0.004012 | | 1 2 3 1 | 18 2 1 1 | 42 2 | (+) 87 | 0.004213 | | 1 2 3 1 | 18 2 1 1 | 42 2 | (-) 87 | -0.016438 | | 1 2 3 1 | 19 2 1 1 | 43 2 | (-) 88 | 0.004791 | | 1 2 3 1 | 3 2 1 2 | 27 12 | (-) 522 | 0.004210 | | 1 2 3 1 | 7 2 1 2 | 31 12 | (-) 526 | -0.003639 | | 1 2 3 1 | 18 2 1 2 | 42 12 | (+) 537 | -0.004674 | | 1 2 3 1 | 18 2 1 2 | 42 12 | (-) 537 | 0.014591 | | 1 2 3 1 | 20 2 1 2 | 44 12 | (-) 539 | 0.008827 | | 3 1 1 2 | 2 1 1 1 | 2 21 | (+) 902 | 0.004213 | | 3 1 1 2 | 2 1 1 1 | 2 21 | (-) 902 | 0.016438 | | 3 1 1 2 | 2 1 2 1 | 12 21 | (+) 912 | -0.004674 | | 3 1 1 2 | 2 1 2 1 | 12 21 | (-) 912 | -0.014591 | | 3 1 1 2 | 2 2 1 1 | 2 22 | (-) 947 | -0.004791 | | 3 1 1 2 | 2 3 2 1 | 12 23 | (-) 1002 | -0.008827 | | 3 1 1 2 | 2 5 2 1 | 12 25 | (-) 1092 | -0.003770 | | 3 1 1 2 | 2 6 1 1 | 2 26 | (-) 1127 | -0.006637 | | 3 1 1 2 | 2 6 2 1 | 12 26 | (-) 1137 | 0.004386 | | 3 1 1 2 | 2 7 1 1 | 2 27 | (-) 1172 | -0.003684 | | 3 1 1 2 | 2 7 2 1 | 12 27 | (-) 1182 | -0.004755 | | 3 1 1 2 | 2 8 1 1 | 2 28 | (-) 1217 | 0.007060 | | 3 1 1 2 | 2 8 2 1 | 12 28 | (-) 1227 | -0.005133 | | 3 1 1 2 | 2 11 1 1 | 2 31 | (-) 1352 | -0.004012 | | 3 1 1 2 | 2 11 2 1 | 12 31 | (-) 1362 | -0.004210 | | 3 1 1 2 | 2 15 2 1 | 12 35 | (-) 1542 | -0.003639 | | 4 1 2 2 | 4 3 1 1 | 24 23 | (-) 1014 | -0.004813 | | 4 1 2 2 | 4 5 1 1 | 24 25 | (-) 1104 | -0.007244 | | 4 1 2 2 | 4 7 1 1 | 24 27 | (-) 1194 | -0.008532 | | 4 1 2 2 | 1 8 1 1 | 21 28 | (+) 1236 | -0.006066 | | 4 1 2 2 | 1 8 1 1 | 21 28 | (-) 1236 | -0.007244 | | 4 1 2 2 | 2 8 1 1 | 22 28 | (+) 1237 | -0.004753 | | 4 1 2 2 | 3 8 1 1 | 23 28 | (+) 1238 | -0.007517 | | 4 1 2 2 | 3 8 1 1 | 23 28 | (-) 1238 | -0.008532 | | 4 1 2 2 | 4 11 1 1 | 24 31 | (+) 1374 | 0.004859 | | 4 1 2 2 | 4 11 1 1 | 24 31 | (-) 1374 | -0.007470 | | 4 1 2 2 | 4 12 1 1 | 24 32 | (+) 1419 | -0.003742 | | 4 1 2 2 | 4 12 1 1 | 24 32 | (-) 1419 | 0.004445 | | 4 1 2 2 | 2 15 1 1 | 22 35 | (+) 1552 | 0.003926 | | 4 1 2 2 | 3 15 1 1 | 23 35 | (+) 1553 | 0.004120 | | 4 1 2 2 | 4 15 1 1 | 24 35 | (-) 1554 | -0.004073 | | 4 1 2 2 | 4 16 1 1 | 24 36 | (-) 1599 | 0.003855 | | 1 1 3 2 | 7 1 1 1 | 31 21 | (-) 931 | 0.005271 | | 1 1 3 2 | 20 1 1 1 | 44 21 | (-) 944 | -0.003615 | | 1 1 3 2 | 18 3 1 1 | 42 23 | (-) 1032 | 0.003615 | | 1 1 3 2 | 3 8 1 1 | 27 28 | (-) 1242 | -0.007470 | | 1 1 3 2 | 4 8 1 1 | 28 28 | (-) 1243 | 0.004445 | | 1 1 3 2 | 7 8 1 1 | 31 28 | (-) 1246 | 0.004073 | | 1 1 3 2 | 8 8 1 1 | 32 28 | (-) 1247 | 0.003855 | | 1 1 3 2 | 20 8 1 1 | 44 28 | (-) 1259 | -0.004813 | | 1 1 3 2 | 1 15 1 1 | 25 35 | (+) 1555 | -0.003831 | | 1 1 3 2 | 18 15 1 1 | 42 35 | (-) 1572 | 0.005271 | | 4 1 1 1 | 3 20 2 1 | 7 20 | (-) 2564 | -0.005956 | | 4 1 1 1 | 4 20 2 1 | 8 20 | (-) 2565 | 0.004656 | | 4 1 1 1 | 2 21 1 1 | 2 21 | (+) 2587 | 0.006008 | | 4 1 1 1 | 2 21 1 1 | 2 21 | (-) 2587 | 0.011493 | | 4 1 1 1 | 3 21 1 1 | 3 21 | (-) 2588 | -0.006546 | | 4 1 1 1 | 4 21 2 1 | 8 21 | (-) 2593 | -0.003899 | | 4 1 1 1 | 2 1 1 2 | 2 22 | (-) 2615 | 0.006090 | | 4 1 1 1 | 2 3 1 2 | 2 24 | (-) 2671 | 0.005566 | | 4 1 1 1 | 2 4 1 2 | 2 25 | (-) 2699 | 0.008638 | | 3 1 2 1 | 7 19 1 1 | 15 19 | (-) 2544 | -0.004155 | | 3 1 2 1 | 9 20 1 1 | 17 20 | (-) 2574 | -0.005874 | | 3 1 2 1 | 10 20 1 1 | 18 20 | (+) 2575 | -0.004094 | | 3 1 2 1 | 10 20 1 1 | 18 20 | (-) 2575 | 0.007966 | | 3 1 2 1 | 5 1 1 2 | 13 22 | (-) 2626 | -0.013254 | | 3 1 2 1 | 7 1 1 2 | 15 22 | (-) 2628 | 0.005751 | | 3 1 2 1 | 10 1 1 2 | 18 22 | (-) 2631 | 0.005817 | | 3 1 2 1 | 4 7 1 2 | 12 28 | (-) 2793 | 0.003777 | | 3 1 2 1 | 9 7 1 2 | 17 28 | (-) 2798 | 0.003740 | | 3 1 2 1 | 5 8 1 2 | 13 29 | (-) 2822 | -0.005609 | | 3 1 2 1 | 8 8 1 2 | 16 29 | (-) 2825 | 0.004086 | | 3 1 2 1 | 3 21 1 2 | 11 42 | (-) 3184 | -0.005874 | | 3 1 2 1 | 4 21 1 2 | 12 42 | (-) 3185 | 0.007966 | | 2 1 3 1 | 10 20 1 1 | 28 20 | (-) 2585 | 0.004114 | | 2 1 3 1 | 3 21 1 1 | 21 21 | (-) 2606 | -0.006788 | | 2 1 3 1 | 4 21 1 1 | 22 21 | (+) 2607 | -0.005538 | | 2 1 3 1 | 4 21 1 1 | 22 21 | (-) 2607 | -0.005146 | | 2 1 3 1 | 5 21 1 1 | 23 21 | (+) 2608 | -0.004921 | | 2 1 3 1 | 5 21 1 1 | 23 21 | (-) 2608 | -0.012699 | | 2 1 3 1 | 6 21 1 1 | 24 21 | (-) 2609 | 0.004440 | | 2 1 3 1 | 7 21 1 1 | 25 21 | (-) 2610 | -0.005335 | | 2 1 3 1 | 7 1 1 2 | 25 22 | (+) 2638 | 0.005736 | | 2 1 3 1 | 7 1 1 2 | 25 22 | (-) 2638 | 0.003907 | | 2 1 3 1 | 10 1 1 2 | 28 22 | (-) 2641 | -0.009261 | | 2 1 3 1 | 9 2 1 2 | 27 23 | (-) 2668 | -0.004374 | | 2 1 3 1 | 10 2 1 2 | 28 23 | (+) 2669 | 0.003622 | | 2 1 3 1 | 10 2 1 2 | 28 23 | (-) 2669 | -0.005094 | | 2 1 3 1 | 2 3 1 2 | 20 24 | (-) 2689 | 0.006113 | | 2 1 3 1 | 6 11 1 2 | 24 32 | (-) 2917 | 0.004554 | | 2 1 3 1 | 8 12 1 2 | 26 33 | (-) 2947 | -0.004342 | | 2 1 3 1 | 1 20 1 2 | 19 41 | (-) 3164 | -0.004155 | | 2 1 3 1 | 3 21 1 2 | 21 42 | (-) 3194 | -0.005956 | | 2 1 3 1 | 4 21 1 2 | 22 42 | (-) 3195 | 0.004656 | | 4 2 1 2 | 4 1 1 1 | 4 43 | (-) 3205 | 0.004114 | | 4 2 1 2 | 2 1 2 1 | 6 43 | (+) 3207 | -0.006008 | | 4 2 1 2 | 2 1 2 1 | 6 43 | (-) 3207 | -0.011493 | | 4 2 1 2 | 3 1 2 1 | 7 43 | (-) 3208 | -0.006546 | | 4 2 1 2 | 1 2 1 1 | 1 44 | (-) 3230 | -0.005335 | | 4 2 1 2 | 2 2 2 1 | 6 44 | (-) 3235 | -0.006090 | | 4 2 1 2 | 1 3 1 1 | 1 45 | (-) 3258 | 0.005751 | | 4 2 1 2 | 4 3 1 1 | 4 45 | (-) 3261 | 0.005817 | | 4 2 1 2 | 3 4 1 1 | 3 46 | (-) 3288 | -0.004374 | | 4 2 1 2 | 4 4 1 1 | 4 46 | (+) 3289 | 0.003622 | | 4 2 1 2 | 4 4 1 1 | 4 46 | (-) 3289 | -0.005094 | | 4 2 1 2 | 2 4 2 1 | 6 46 | (-) 3291 | 0.005566 | | 4 2 1 2 | 2 5 2 1 | 6 47 | (-) 3319 | 0.006113 | | 4 2 1 2 | 3 9 2 1 | 7 51 | (-) 3432 | -0.005609 | | 3 2 2 2 | 4 1 1 1 | 12 43 | (-) 3213 | 0.003899 | | 3 2 2 2 | 9 2 1 1 | 17 44 | (+) 3246 | 0.004094 | | 3 2 2 2 | 8 8 1 1 | 16 50 | (-) 3413 | 0.003777 | | 3 2 2 2 | 2 9 1 1 | 10 51 | (-) 3435 | 0.004086 | | 2 2 3 2 | 7 1 1 1 | 25 43 | (-) 3226 | -0.006788 | | 2 2 3 2 | 8 1 1 1 | 26 43 | (+) 3227 | -0.005538 | | 2 2 3 2 | 8 1 1 1 | 26 43 | (-) 3227 | -0.005146 | | 2 2 3 2 | 9 1 1 1 | 27 43 | (+) 3228 | 0.004921 | | 2 2 3 2 | 9 1 1 1 | 27 43 | (-) 3228 | 0.012699 | | 2 2 3 2 | 10 1 1 1 | 28 43 | (-) 3229 | 0.004440 | | 2 2 3 2 | 1 2 1 1 | 19 44 | (-) 3248 | 0.003907 | | 2 2 3 2 | 4 2 1 1 | 22 44 | (-) 3251 | -0.009261 | | 2 2 3 2 | 9 2 1 1 | 27 44 | (-) 3256 | -0.013254 | | 2 2 3 2 | 6 4 1 1 | 24 46 | (+) 3309 | -0.005736 | | 2 2 3 2 | 6 4 1 1 | 24 46 | (-) 3309 | 0.008638 | | 2 2 3 2 | 3 8 1 1 | 21 50 | (-) 3418 | 0.003740 | | 2 3 3 3 | 10 2 1 1 | 28 54 | (-) 3537 | 0.004554 | | 2 3 3 3 | 2 3 1 1 | 20 55 | (-) 3557 | -0.004342 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9741 Printed all single excitations greater than 0.199219 Printed all double excitations greater than 0.003531 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= 0.616566 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.595193 16.196021 2 0.616602 16.778590 Converged root to diff. -0.000036 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -458.639032855072116 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.1960 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0217 % Double Excitation Contribution (+/-): 0.1658 % / 0.8125 % ||T1||/||T2|| : 10.0606 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 | 19 | | 0.687908 | | 3 2 | 1 1 | 9 | | 0.687908 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 3 20 2 1 | 7 20 | (-) 2564 | -0.022908 | | 2 1 3 1 | 3 21 1 2 | 21 42 | (-) 3194 | -0.022908 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9734 Printed all single excitations greater than 0.199019 Printed all double excitations greater than 0.019782 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.7786 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7456 % Double Excitation Contribution (+/-): 0.1871 % / 1.0673 % ||T1||/||T2|| : 8.8724 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 | 19 | | -0.695436 | | 3 2 | 1 1 | 9 | | 0.695436 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 3 20 2 1 | 7 20 | (-) 2564 | -0.028973 | | 2 1 3 1 | 3 21 1 2 | 21 42 | (-) 3194 | 0.028973 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9843 Printed all single excitations greater than 0.198742 Printed all double excitations greater than 0.022400 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.595193 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.595195 16.196076 Converged root to diff. -0.000002 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -458.660439844788868 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.1961 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0217 % Double Excitation Contribution (+/-): 0.1658 % / 0.8125 % ||T1||/||T2|| : 10.0606 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 | 19 | | 0.687908 | | 3 2 | 1 1 | 9 | | 0.687908 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 3 20 2 1 | 7 20 | (-) 2564 | -0.022908 | | 2 1 3 1 | 3 21 1 2 | 21 42 | (-) 3194 | -0.022908 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9734 Printed all single excitations greater than 0.199019 Printed all double excitations greater than 0.019782 ******************************************************************************* ******************************************************************************* * * * * * SUMMARY OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* Total SCF energy: -459.0224709220 Total MP2 energy: -459.2283023777 Total CC2 energy: -459.2287713578 +=============================================================================+ | sym. | Exci. | CC2 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.5861644 | 15.95034 | 128648.213 | 96.00 | | ^1A1 | 2 | 0.6193776 | 16.85412 | 135937.672 | 98.03 | | ^1A1 | 3 | 0.6651770 | 18.10039 | 145989.482 | 97.25 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.5609905 | 15.26533 | 123123.174 | 99.38 | | ^3A1 | 2 | 0.5799058 | 15.78004 | 127274.618 | 99.10 | | ^3A1 | 3 | 0.5995618 | 16.31491 | 131588.596 | 99.39 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.3952445 | 10.75515 | 86746.144 | 97.32 | | ^1B1 | 2 | 0.5100336 | 13.87872 | 111939.444 | 97.75 | | ^1B1 | 3 | 0.6193659 | 16.85380 | 135935.111 | 97.41 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.3835191 | 10.43609 | 84172.720 | 99.21 | | ^3B1 | 2 | 0.4685865 | 12.75089 | 102842.840 | 99.46 | | ^3B1 | 3 | 0.5991751 | 16.30438 | 131503.734 | 99.27 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.3952445 | 10.75515 | 86746.144 | 97.32 | | ^1B2 | 2 | 0.5100336 | 13.87872 | 111939.444 | 97.75 | | ^1B2 | 3 | 0.6193659 | 16.85380 | 135935.111 | 97.41 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.3835191 | 10.43609 | 84172.720 | 99.21 | | ^3B2 | 2 | 0.4685865 | 12.75089 | 102842.840 | 99.46 | | ^3B2 | 3 | 0.5991751 | 16.30438 | 131503.734 | 99.27 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.6193775 | 16.85412 | 135937.637 | 97.61 | | ^1A2 | 2 | 0.6219004 | 16.92277 | 136491.361 | 97.74 | | ^1A2 | 3 | 0.6884614 | 18.73399 | 151099.812 | 97.96 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.5995627 | 16.31493 | 131588.803 | 99.39 | | ^3A2 | 2 | 0.6237280 | 16.97250 | 136892.462 | 99.29 | | ^3A2 | 3 | 0.6543791 | 17.80656 | 143619.616 | 99.55 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -458.6426069631 2 ^1A1 -458.6093937460 3 ^1A1 -458.5635943297 1 ^3A1 -458.6677808931 2 ^3A1 -458.6488655257 3 ^3A1 -458.6292095945 1 ^1B1 -458.8335268383 2 ^1B1 -458.7187377189 3 ^1B1 -458.6094054128 1 ^3B1 -458.8452522247 2 ^3B1 -458.7601848945 3 ^3B1 -458.6295962542 1 ^1B2 -458.8335268383 2 ^1B2 -458.7187377189 3 ^1B2 -458.6094054128 1 ^3B2 -458.8452522247 2 ^3B2 -458.7601848945 3 ^3B2 -458.6295962542 1 ^1A2 -458.6093939026 2 ^1A2 -458.6068709525 3 ^1A2 -458.5403099521 1 ^3A2 -458.6292086496 2 ^3A2 -458.6050434030 3 ^3A2 -458.5743922332 Total SCF energy: -459.0224709220 Total RSTAR energy: -459.2287713578 Total CCSD energy: -459.2484323122 +=============================================================================+ | sym. | Exci. | CCSD Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.5779225 | 15.72607 | 126839.334 | 93.97 | | ^1A1 | 2 | 0.6144976 | 16.72133 | 134866.628 | 96.93 | | ^1A1 | 3 | 0.6575335 | 17.89240 | 144311.925 | 95.38 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.5576203 | 15.17362 | 122383.503 | 98.99 | | ^3A1 | 2 | 0.5745072 | 15.63314 | 126089.757 | 98.85 | | ^3A1 | 3 | 0.5965517 | 16.23300 | 130927.965 | 99.15 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.3933401 | 10.70333 | 86328.171 | 96.46 | | ^1B1 | 2 | 0.5058479 | 13.76482 | 111020.786 | 96.58 | | ^1B1 | 3 | 0.6138180 | 16.70284 | 134717.484 | 96.01 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.3818298 | 10.39012 | 83801.962 | 99.02 | | ^3B1 | 2 | 0.4659280 | 12.67855 | 102259.374 | 99.24 | | ^3B1 | 3 | 0.5949664 | 16.18986 | 130580.033 | 98.98 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.3933401 | 10.70333 | 86328.171 | 96.46 | | ^1B2 | 2 | 0.5058479 | 13.76482 | 111020.786 | 96.58 | | ^1B2 | 3 | 0.6138180 | 16.70284 | 134717.484 | 96.01 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.3818298 | 10.39012 | 83801.962 | 99.02 | | ^3B2 | 2 | 0.4659280 | 12.67855 | 102259.374 | 99.24 | | ^3B2 | 3 | 0.5949664 | 16.18986 | 130580.033 | 98.98 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.6144976 | 16.72133 | 134866.624 | 96.27 | | ^1A2 | 2 | 0.6168145 | 16.78438 | 135375.132 | 96.47 | | ^1A2 | 3 | 0.6808951 | 18.52810 | 149439.195 | 96.48 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.5965519 | 16.23300 | 130928.016 | 99.15 | | ^3A2 | 2 | 0.6180865 | 16.81899 | 135654.300 | 98.93 | | ^3A2 | 3 | 0.6503775 | 17.69767 | 142741.358 | 99.29 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -458.6705097766 2 ^1A1 -458.6339347354 3 ^1A1 -458.5908987951 1 ^3A1 -458.6908120399 2 ^3A1 -458.6739251004 3 ^3A1 -458.6518806051 1 ^1B1 -458.8550922210 2 ^1B1 -458.7425843861 3 ^1B1 -458.6346142829 1 ^3B1 -458.8666024765 2 ^3B1 -458.7825043185 3 ^3B1 -458.6534659002 1 ^1B2 -458.8550922210 2 ^1B2 -458.7425843861 3 ^1B2 -458.6346142829 1 ^3B2 -458.8666024765 2 ^3B2 -458.7825043185 3 ^3B2 -458.6534659002 1 ^1A2 -458.6339347531 2 ^1A2 -458.6316178219 3 ^1A2 -458.5675372328 1 ^3A2 -458.6518803716 2 ^3A2 -458.6303458365 3 ^3A2 -458.5980548234 Total SCF energy: -459.0224709220 Total RSTAR energy: -459.2484323122 Total CC3 energy: -459.2556347185 +=============================================================================+ | sym. | Exci. | CC3 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.5750888 | 15.64896 | 126217.393 | 92.61 | | ^1A1 | 2 | 0.6126512 | 16.67109 | 134461.392 | 96.49 | | ^1A1 | 3 | 0.6552590 | 17.83050 | 143812.717 | 94.59 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.5563137 | 15.13806 | 122096.732 | 98.72 | | ^3A1 | 2 | 0.5731768 | 15.59694 | 125797.776 | 98.67 | | ^3A1 | 3 | 0.5952099 | 16.19649 | 130633.477 | 99.02 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.3914492 | 10.65188 | 85913.175 | 95.90 | | ^1B1 | 2 | 0.5043552 | 13.72420 | 110693.162 | 96.18 | | ^1B1 | 3 | 0.6119361 | 16.65163 | 134304.446 | 95.43 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.3803556 | 10.35000 | 83478.409 | 98.85 | | ^3B1 | 2 | 0.4652318 | 12.65960 | 102106.573 | 99.15 | | ^3B1 | 3 | 0.5935610 | 16.15162 | 130271.575 | 98.80 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.3914492 | 10.65188 | 85913.175 | 95.90 | | ^1B2 | 2 | 0.5043552 | 13.72420 | 110693.162 | 96.18 | | ^1B2 | 3 | 0.6119361 | 16.65163 | 134304.446 | 95.43 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.3803556 | 10.35000 | 83478.409 | 98.85 | | ^3B2 | 2 | 0.4652318 | 12.65960 | 102106.573 | 99.15 | | ^3B2 | 3 | 0.5935610 | 16.15162 | 130271.575 | 98.80 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.6126498 | 16.67105 | 134461.082 | 95.71 | | ^1A2 | 2 | 0.6151170 | 16.73819 | 135002.578 | 95.96 | | ^1A2 | 3 | 0.6801946 | 18.50904 | 149285.453 | 96.17 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.5951949 | 16.19608 | 130630.174 | 99.02 | | ^3A2 | 2 | 0.6166019 | 16.77859 | 135328.465 | 98.75 | | ^3A2 | 3 | 0.6501738 | 17.69213 | 142696.659 | 99.22 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -458.6805459537 2 ^1A1 -458.6429835312 3 ^1A1 -458.6003757605 1 ^3A1 -458.6993210679 2 ^3A1 -458.6824578715 3 ^3A1 -458.6604247980 1 ^1B1 -458.8641854888 2 ^1B1 -458.7512795568 3 ^1B1 -458.6436986298 1 ^3B1 -458.8752790977 2 ^3B1 -458.7904029355 3 ^3B1 -458.6620737448 1 ^1B2 -458.8641854888 2 ^1B2 -458.7512795568 3 ^1B2 -458.6436986298 1 ^3B2 -458.8752790977 2 ^3B2 -458.7904029355 3 ^3B2 -458.6620737448 1 ^1A2 -458.6429849451 2 ^1A2 -458.6405177076 3 ^1A2 -458.5754401384 1 ^3A2 -458.6604398448 2 ^3A2 -458.6390328551 3 ^3A2 -458.6054608954 1 a.u. = 27.21138 eV. 1 a.u. = 219474.62934 cm-1. ******************************************************************************* ******************************************************************************* * * * * * END OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* CPU and wall time for CC : 859.495 239.079 Date and time (Linux) : Thu Jan 16 08:30:28 2020 Host name : nazare094.cluster .-------------------------------------. | End of Coupled Cluster Section (CC) | `-------------------------------------' Total CPU time used in DALTON: 14 minutes 20 seconds Total wall time used in DALTON: 3 minutes 59 seconds Date and time (Linux) : Thu Jan 16 08:30:28 2020 Host name : nazare094.cluster