************************************************************************ *************** 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 09:23:22 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 2) /home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis Compilation information ----------------------- Who compiled | blondel-a Host | jaws.cluster System | Linux-3.10.0-862.9.1.el7.x86_64 CMake generator | Unix Makefiles Processor | x86_64 64-bit integers | ON MPI | OFF Fortran compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/ifort Fortran compiler version | ifort (IFORT) 18.0.3 20180410 C compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/icc C compiler version | icc (ICC) 18.0.3 20180410 C++ compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/icpc C++ compiler version | icpc (ICC) 18.0.3 20180410 Static linking | ON Last Git revision | 9303ffee678b31bc7478a34c517e03bc6fdd0083 Git branch | master Configuration time | 2018-07-26 15:11:23.544354 Content of the .dal input file ---------------------------------- **DALTON INPUT .RUN WAVE FUNCTIONS **INTEGRALS .DIPLEN .DEROVL .DERHAM **WAVE FUNCTIONS .CC *CC INP .CC2 .CCSD .CC3 *CCEXCI .NCCEXCI 3 3 3 3 3 3 3 3 **END OF DALTON INPUT Content of the .mol file ---------------------------- BASIS cc-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 2.000 ******************************************************************* *********** 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 0.05602657 Isotope 1 1 : 0.00000000 0.00000000 -1.94397343 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 -1.9439734263 Cl : 4 x 0.0000000000 5 y 0.0000000000 6 z 0.0560265737 Symmetry Coordinates -------------------- Number of coordinates in each symmetry: 2 2 2 0 Symmetry A1 ( 1) 1 H z 3 2 Cl z 6 Symmetry B1 ( 2) 3 H x 1 4 Cl x 4 Symmetry B2 ( 3) 5 H y 2 6 Cl y 5 Interatomic separations (in Angstrom): -------------------------------------- H Cl ------ ------ H : 0.000000 Cl : 1.058354 0.000000 Max interatomic separation is 1.0584 Angstrom ( 2.0000 Bohr) between atoms 2 and 1, "Cl " and "H ". Min HX interatomic separation is 1.0584 Angstrom ( 2.0000 Bohr) Bond distances (Angstrom): -------------------------- atom 1 atom 2 distance ------ ------ -------- bond distance: Cl H 1.058354 Principal moments of inertia (u*A**2) and principal axes -------------------------------------------------------- IA 0.000000 0.000000 0.000000 1.000000 IB 1.097255 0.000000 1.000000 0.000000 IC 1.097255 1.000000 0.000000 0.000000 Rotational constants -------------------- @ The molecule is linear. B = 460584.68 MHz ( 15.363451 cm-1) @ Nuclear repulsion energy : 8.500000000000 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 -0.99152167 -2.52019655 -8.40647083 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 0.26 seconds Total CPU time used in HERMIT: 0.30 seconds Total wall time used in HERMIT: 0.11 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 -104.884487 -10.694054 -8.073738 -2.548824 -0.689252 -0.266734 -0.222224 -0.079826 -0.017009 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 09:23:22 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 -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 -459.919261652 1.63D+00 -4.60D+02 5 2 2 0 Virial theorem: -V/T = 2.002609 @ MULPOP H 0.21; Cl -0.21; 1 Level shift: doubly occupied orbital energies shifted by -2.00D-01 ----------------------------------------------------------------------------- @ 2 -460.055463338 3.36D-01 -1.36D-01 5 2 2 0 Virial theorem: -V/T = 1.998070 @ MULPOP H 0.14; Cl -0.14; 2 Level shift: doubly occupied orbital energies shifted by -5.00D-02 ----------------------------------------------------------------------------- @ 3 -460.063776917 8.92D-02 -8.31D-03 5 2 2 0 Virial theorem: -V/T = 1.999125 @ MULPOP H 0.13; Cl -0.13; 3 Level shift: doubly occupied orbital energies shifted by -2.50D-02 ----------------------------------------------------------------------------- @ 4 -460.064611712 2.05D-02 -8.35D-04 5 2 2 0 Virial theorem: -V/T = 1.998883 @ MULPOP H 0.14; Cl -0.14; ----------------------------------------------------------------------------- @ 5 -460.064678201 2.78D-03 -6.65D-05 5 2 2 0 Virial theorem: -V/T = 1.998895 @ MULPOP H 0.15; Cl -0.15; ----------------------------------------------------------------------------- @ 6 -460.064679378 4.74D-04 -1.18D-06 5 2 2 0 Virial theorem: -V/T = 1.998898 @ MULPOP H 0.15; Cl -0.15; ----------------------------------------------------------------------------- @ 7 -460.064679411 1.32D-04 -3.38D-08 5 2 2 0 Virial theorem: -V/T = 1.998898 @ MULPOP H 0.15; Cl -0.15; ----------------------------------------------------------------------------- @ 8 -460.064679414 3.49D-05 -2.80D-09 5 2 2 0 Virial theorem: -V/T = 1.998898 @ MULPOP H 0.15; Cl -0.15; ----------------------------------------------------------------------------- @ 9 -460.064679414 2.92D-06 -1.55D-10 5 2 2 0 Virial theorem: -V/T = 1.998898 @ MULPOP H 0.15; Cl -0.15; ----------------------------------------------------------------------------- @ 10 -460.064679414 4.18D-07 -6.82D-13 5 2 2 0 @ *** DIIS converged in 10 iterations ! @ Converged SCF energy, gradient: -460.064679414339 4.18D-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 -104.83411061 -10.56723544 -8.03572408 -1.16949477 -0.66787329 0.14862238 0.31781534 0.39260974 0.60012905 0.65326759 0.98191430 1.44123530 1.62673305 1.71180510 2.23196077 2.33046504 2.33260210 2.43251426 3.51373095 3.75135303 4.15738515 4.55427614 5.22314023 5.57178809 7.57648093 2 B1 -8.03128585 -0.48185587 0.43035642 0.57301433 1.15144245 1.73081781 2.17219825 2.40240999 2.69679877 4.01288223 4.37200655 4.81969619 3 B2 -8.03128585 -0.48185587 0.43035642 0.57301433 1.15144245 1.73081781 2.17219825 2.40240999 2.69679877 4.01288223 4.37200655 4.81969619 4 A2 0.65326759 2.23196077 2.33260210 3.75135303 E(LUMO) : 0.14862238 au (symmetry 1) - E(HOMO) : -0.48185587 au (symmetry 2) ------------------------------------------ gap : 0.63047826 au --- Writing SIRIFC interface file CPU and wall time for SCF : 0.113 0.028 .-----------------------------------. | --- Final results from SIRIUS --- | `-----------------------------------' @ Spin multiplicity: 1 @ Spatial symmetry: 1 ( irrep A1 in C2v ) @ Total charge of molecule: 0 @ Final HF energy: -460.064679414339 @ Nuclear repulsion: 8.500000000000 @ Electronic energy: -468.564679414339 @ Final gradient norm: 0.000000418050 Date and time (Linux) : Thu Jan 16 09:23:22 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 0.0000 0.0014 0.0032 -0.5689 0.6877 -0.2914 -0.0031 2 H :s -0.0000 -0.0018 -0.0020 0.1741 -0.0944 0.0123 1.8317 3 H :s -0.0000 0.0001 -0.0009 0.2060 -0.2210 -2.5194 0.0468 4 H :pz -0.0000 -0.0001 0.0003 -0.0180 0.0141 -0.0006 0.0218 5 H :pz -0.0000 -0.0007 0.0000 -0.0120 0.0083 -0.2388 0.1058 6 H :dxx 0.0000 -0.0000 -0.0001 -0.0003 -0.0024 -0.0179 -0.0661 7 H :dyy 0.0000 -0.0000 -0.0001 -0.0003 -0.0024 -0.0179 -0.0661 8 H :dzz -0.0000 -0.0002 0.0002 -0.0033 -0.0007 -0.0419 -0.0544 9 Cl :s -1.0000 -0.0007 -0.0002 0.0027 -0.0005 -0.0137 0.0051 10 Cl :s 0.0002 0.9948 -0.0050 0.0282 -0.0104 -0.0770 0.0266 11 Cl :s 0.0005 -0.0096 0.0019 -0.8438 -0.3771 0.1239 -0.0535 12 Cl :s 0.0000 0.0058 0.0014 -0.0095 0.0130 -0.2273 0.1106 13 Cl :s -0.0002 -0.0036 -0.0014 0.0497 -0.1908 2.8155 -1.4724 14 Cl :pz 0.0000 -0.0051 -1.0064 -0.0282 0.0483 0.0915 -0.2033 15 Cl :pz -0.0001 -0.0042 -0.0251 0.1195 -0.6768 0.0657 -0.6647 16 Cl :pz 0.0000 0.0005 0.0086 0.0229 -0.0500 -0.1853 0.3199 17 Cl :pz 0.0000 0.0019 0.0115 -0.0304 0.0681 -1.1872 1.7547 18 Cl :dxx -0.0001 0.0009 -0.0004 0.0032 -0.0125 -0.0234 -0.0275 19 Cl :dyy -0.0001 0.0009 -0.0004 0.0032 -0.0125 -0.0234 -0.0275 20 Cl :dzz -0.0001 0.0017 0.0002 -0.0197 0.0324 -0.0206 0.0963 21 Cl :dxx -0.0000 0.0022 0.0001 -0.0016 -0.0021 -0.2161 0.0639 22 Cl :dyy -0.0000 0.0022 0.0001 -0.0016 -0.0021 -0.2161 0.0639 23 Cl :dzz -0.0000 0.0022 0.0003 -0.0128 0.0315 -0.1064 0.1057 24 Cl :fxxz 0.0000 0.0003 0.0021 -0.0015 0.0014 -0.0242 0.0509 25 Cl :fyyz 0.0000 0.0003 0.0021 -0.0015 0.0014 -0.0242 0.0509 26 Cl :fzzz 0.0000 0.0001 0.0018 0.0030 -0.0070 -0.0437 0.0512 Orbital 8 9 10 11 12 13 14 1 H :s 0.0486 -0.0722 0.0000 0.9604 0.7805 4.8672 1.1292 2 H :s 0.1818 1.2639 -0.0000 -3.4264 3.4625 -4.4319 3.7247 3 H :s 0.9295 3.1866 -0.0000 -0.1462 -0.9824 -1.4294 1.3519 4 H :pz 0.0053 0.0838 -0.0000 -0.0719 0.0147 -0.0242 -0.0135 5 H :pz -0.0578 1.1076 -0.0000 0.3212 1.8302 -0.1999 3.0357 6 H :dxx -0.0107 -0.0003 -0.0015 0.0868 0.0344 0.3289 0.0196 7 H :dyy -0.0107 -0.0003 0.0015 0.0868 0.0344 0.3289 0.0196 8 H :dzz -0.0147 0.0992 -0.0000 0.0926 0.1100 0.2553 0.1719 9 Cl :s 0.0338 0.0255 0.0000 -0.0014 0.0765 0.0053 -0.1967 10 Cl :s 0.1398 0.1300 0.0000 0.0202 0.8546 -0.0131 -1.4862 11 Cl :s 0.4620 0.5517 0.0000 0.1487 2.8130 -0.2373 -3.6899 12 Cl :s 1.3815 1.2118 -0.0000 -0.3860 -2.9644 0.2024 0.9120 13 Cl :s -6.7072 -8.6180 -0.0000 2.3614 6.2377 -0.3357 -4.6398 14 Cl :pz 0.5867 -0.4007 -0.0000 -0.1748 1.0243 2.0031 -0.3536 15 Cl :pz 2.4532 -1.9307 -0.0000 -0.7479 3.9750 6.6528 -0.4132 16 Cl :pz -0.8292 0.7387 0.0000 0.2143 -0.9874 -3.0853 1.3355 17 Cl :pz -1.1018 3.2829 0.0000 -0.8175 -1.2143 -2.9581 1.9919 18 Cl :dxx 0.2026 0.1888 -0.0814 -0.1085 -0.5250 -0.0280 0.1586 19 Cl :dyy 0.2026 0.1888 0.0814 -0.1085 -0.5250 -0.0280 0.1586 20 Cl :dzz 0.2443 0.0780 -0.0000 0.0353 -0.4851 0.2044 0.1067 21 Cl :dxx 1.0015 1.0995 -0.4467 -0.5901 -1.9561 0.3149 1.0265 22 Cl :dyy 1.0015 1.0995 0.4467 -0.5901 -1.9561 0.3149 1.0265 23 Cl :dzz 1.1036 0.4154 -0.0000 0.4522 -3.0957 -0.3490 -0.2973 24 Cl :fxxz -0.0932 0.0942 0.0051 0.0139 0.0060 -0.2805 0.3059 25 Cl :fyyz -0.0932 0.0942 -0.0051 0.0139 0.0060 -0.2805 0.3059 26 Cl :fzzz -0.0940 0.1736 0.0000 -0.0133 0.0640 -0.4256 0.3698 Orbital 15 6 H :dxx 0.0195 7 H :dyy -0.0195 18 Cl :dxx 0.6154 19 Cl :dyy -0.6154 21 Cl :dxx -0.4372 22 Cl :dyy 0.4372 24 Cl :fxxz -0.0361 25 Cl :fyyz 0.0361 Molecular orbitals for symmetry species 2 (B1 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 H :px 0.0000 -0.0097 -0.0046 0.0283 -0.0943 -0.0056 0.1707 2 H :px -0.0001 -0.0282 0.0603 -0.4595 1.7117 -0.1686 0.1031 3 H :dxz -0.0001 -0.0041 0.0095 -0.0012 0.0884 -0.0020 0.1216 4 Cl :px 1.0058 0.0123 1.2683 0.1955 -0.3514 3.9253 0.0461 5 Cl :px 0.0191 -0.9314 4.9859 0.7678 -1.3233 12.4165 0.1156 6 Cl :px -0.0082 -0.0157 -1.7787 -0.2667 0.4488 -6.0508 -0.0861 7 Cl :px -0.0090 -0.0383 -3.3804 -0.2308 0.0698 -5.4396 -0.0706 8 Cl :dxz -0.0006 0.0086 -0.0139 0.1666 0.1035 0.0096 -1.1041 9 Cl :dxz 0.0002 0.0110 0.0025 0.5957 1.1815 -0.1149 0.9413 10 Cl :fxxx -0.0015 -0.0010 -0.1983 -0.0282 0.0355 -0.7114 -0.0560 11 Cl :fxyy -0.0015 -0.0010 -0.1983 -0.0282 0.0355 -0.7114 -0.0560 12 Cl :fxzz -0.0013 -0.0054 -0.2008 -0.0218 -0.0148 -0.7389 0.1172 Orbital 8 9 10 11 12 1 H :px 0.0000 0.1295 1.1816 -0.2667 0.6141 2 H :px -0.0000 -1.1367 -0.9953 0.3867 0.9717 3 H :dxz -0.0000 -0.1266 -0.4782 0.2009 1.5182 4 Cl :px -0.0000 0.5204 -0.5673 -2.9731 0.1360 5 Cl :px 0.0000 1.6744 -2.4145 -12.2627 0.6189 6 Cl :px 0.0000 -0.7609 0.7749 3.7376 -0.2798 7 Cl :px -0.0000 -0.4168 1.1730 4.8793 -0.3827 8 Cl :dxz -0.0000 0.4726 0.0214 0.0119 0.5952 9 Cl :dxz 0.0000 -0.9893 -0.3028 0.1781 0.7543 10 Cl :fxxx -0.2041 -0.2324 0.2662 1.0463 -0.0301 11 Cl :fxyy 0.6124 -0.2324 0.2662 1.0463 -0.0301 12 Cl :fxzz -0.0000 0.6612 0.1473 0.9940 -0.8363 Molecular orbitals for symmetry species 3 (B2 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 H :py 0.0000 -0.0097 -0.0046 0.0283 -0.0943 -0.0056 0.1707 2 H :py -0.0001 -0.0282 0.0603 -0.4595 1.7117 -0.1686 0.1031 3 H :dyz -0.0001 -0.0041 0.0095 -0.0012 0.0884 -0.0020 0.1216 4 Cl :py 1.0058 0.0123 1.2683 0.1955 -0.3514 3.9253 0.0461 5 Cl :py 0.0191 -0.9314 4.9859 0.7678 -1.3233 12.4165 0.1156 6 Cl :py -0.0082 -0.0157 -1.7787 -0.2667 0.4488 -6.0508 -0.0861 7 Cl :py -0.0090 -0.0383 -3.3804 -0.2308 0.0698 -5.4396 -0.0706 8 Cl :dyz -0.0006 0.0086 -0.0139 0.1666 0.1035 0.0096 -1.1041 9 Cl :dyz 0.0002 0.0110 0.0025 0.5957 1.1815 -0.1149 0.9413 10 Cl :fxxy -0.0015 -0.0010 -0.1983 -0.0282 0.0355 -0.7114 -0.0560 11 Cl :fyyy -0.0015 -0.0010 -0.1983 -0.0282 0.0355 -0.7114 -0.0560 12 Cl :fyzz -0.0013 -0.0054 -0.2008 -0.0218 -0.0148 -0.7389 0.1172 Orbital 8 9 10 11 12 1 H :py 0.0000 0.1295 1.1816 -0.2667 0.6141 2 H :py -0.0000 -1.1367 -0.9953 0.3867 0.9717 3 H :dyz 0.0000 -0.1266 -0.4782 0.2009 1.5182 4 Cl :py -0.0000 0.5204 -0.5673 -2.9731 0.1360 5 Cl :py 0.0000 1.6744 -2.4145 -12.2627 0.6189 6 Cl :py 0.0000 -0.7609 0.7749 3.7376 -0.2798 7 Cl :py 0.0000 -0.4168 1.1730 4.8793 -0.3827 8 Cl :dyz 0.0000 0.4726 0.0214 0.0119 0.5952 9 Cl :dyz -0.0000 -0.9893 -0.3028 0.1781 0.7543 10 Cl :fxxy 0.6124 -0.2324 0.2662 1.0463 -0.0301 11 Cl :fyyy -0.2041 -0.2324 0.2662 1.0463 -0.0301 12 Cl :fyzz 0.0000 0.6612 0.1473 0.9940 -0.8363 Molecular orbitals for symmetry species 4 (A2 ) ------------------------------------------------ Orbital 1 2 3 4 1 H :dxy 0.0031 -0.0390 -0.1901 1.0758 2 Cl :dxy 0.1628 -1.2309 0.1129 -0.0198 3 Cl :dxy 0.8935 0.8745 -0.0281 -0.2118 4 Cl :fxyz -0.0101 0.0722 0.9149 0.5479 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 09:23:22 2020 Host name : nazare094.cluster NOTE: 1 informational messages have been issued. Check output, result, and error files for "INFO". .---------------------------------------. | End of Wave Function Section (SIRIUS) | `---------------------------------------' .------------------------------------------. | Starting in Coupled Cluster Section (CC) | `------------------------------------------' ******************************************************************************* ******************************************************************************* * * * * * START OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 145 Number of t2 amplitudes : 22515 Total number of amplitudes in ccsd : 22660 Iter. 1: Coupled cluster MP2 energy : -460.3100706930317187 Iter. 1: Coupled cluster CC2 energy : -460.3100560061696456 Iter. 2: Coupled cluster CC2 energy : -460.3108341948172324 Iter. 3: Coupled cluster CC2 energy : -460.3108607100082850 Iter. 4: Coupled cluster CC2 energy : -460.3108392709908685 Iter. 5: Coupled cluster CC2 energy : -460.3108409201805671 Iter. 6: Coupled cluster CC2 energy : -460.3108411882137716 Iter. 7: Coupled cluster CC2 energy : -460.3108410808185340 Iter. 8: Coupled cluster CC2 energy : -460.3108410802001913 CC2 energy converged to within 0.10D-07 is -460.310841080200 Final 2-norm of the CC vector function: 6.25695073D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -460.0646794143 Total MP2 energy: -460.3100706930 Total CC2 energy: -460.3108410802 +--------------------------------------------+ ! 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: 22660 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 85 Start vector guessed from diagonal ... selected element no.136 Start vector guessed from diagonal ... selected element no.116 SYMMETRY CLASS NR. 1 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5376073660 14.6290405904 2 0.6147235955 16.7274799405 3 0.6487184482 17.6525269374 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -459.773233714195953 @@ 1 2 -459.696117484686283 @@ 1 3 -459.662122632024534 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.6290 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.6894 % Double Excitation Contribution : 3.3106 % ||T1||/||T2|| : 5.4042 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 85 | | 0.955337 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 5 4 | 86 64 | 3719 | -0.038700 | | 1 1 1 1 | 3 1 5 5 | 87 85 | 3826 | -0.058839 | | 2 1 2 1 | 2 1 2 4 | 117 64 | 6850 | -0.042492 | | 2 1 2 1 | 1 1 2 5 | 116 85 | 6755 | -0.051229 | | 3 1 3 1 | 2 1 2 4 | 137 64 | 9380 | -0.042492 | | 3 1 3 1 | 1 1 2 5 | 136 85 | 9265 | -0.051229 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9625 Printed all single excitations greater than 0.196662 Printed all double excitations greater than 0.036390 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.7275 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9163 % Double Excitation Contribution : 2.0837 % ||T1||/||T2|| : 6.8550 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 2 | 116 | | -0.698419 | | 3 3 | 1 2 | 136 | | 0.698419 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 1 1 2 2 | 116 116 | 6786 | 0.042216 | | 3 3 3 3 | 1 1 2 2 | 136 136 | 9316 | -0.042216 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9895 Printed all single excitations greater than 0.197905 Printed all double excitations greater than 0.028870 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.6525 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.1890 % Double Excitation Contribution : 2.8110 % ||T1||/||T2|| : 5.8800 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 5 | 86 | | 0.804214 | | 2 2 | 2 2 | 117 | | -0.334389 | | 3 3 | 2 2 | 137 | | -0.334389 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 2 5 4 | 86 65 | 3720 | -0.038546 | | 2 1 2 1 | 2 2 2 4 | 117 65 | 6851 | -0.038707 | | 3 1 3 1 | 2 2 2 4 | 137 65 | 9381 | -0.038707 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9353 Printed all single excitations greater than 0.197169 Printed all double excitations greater than 0.033532 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 45175 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 85 Start vector guessed from diagonal ... selected element no.136 Start vector guessed from diagonal ... selected element no.116 SYMMETRY CLASS NR. 1 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4913610425 13.3706141129 2 0.5663918741 15.4123068987 3 0.5814809837 15.8229024578 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -459.819480037712367 @@ 1 2 -459.744449206131947 @@ 1 3 -459.729360096514995 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.3706 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1995 % Double Excitation Contribution (+/-): 0.2190 % / 0.5814 % ||T1||/||T2|| : 11.1322 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 85 | | 0.856357 | | 1 1 | 2 5 | 86 | | -0.402395 | | 1 1 | 4 5 | 88 | | 0.244442 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 5 4 | 86 64 | (-) 3719 | -0.018105 | | 2 1 2 1 | 2 1 2 4 | 117 64 | (-) 6850 | -0.018280 | | 2 1 2 1 | 1 1 2 5 | 116 85 | (-) 6755 | -0.020131 | | 3 1 3 1 | 2 1 2 4 | 137 64 | (-) 9380 | -0.018280 | | 3 1 3 1 | 1 1 2 5 | 136 85 | (-) 9265 | -0.020131 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9782 Printed all single excitations greater than 0.199198 Printed all double excitations greater than 0.017894 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.4123 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.5267 % Double Excitation Contribution (+/-): 0.1914 % / 0.2819 % ||T1||/||T2|| : 14.5005 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 2 | 116 | | 0.688391 | | 3 3 | 1 2 | 136 | | 0.688391 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 2 2 | 136 116 | (+) 9296 | -0.024778 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9738 Printed all single excitations greater than 0.199526 Printed all double excitations greater than 0.013760 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.8229 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3827 % Double Excitation Contribution (+/-): 0.1688 % / 0.4486 % ||T1||/||T2|| : 12.6881 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 85 | | 0.341442 | | 1 1 | 2 5 | 86 | | 0.411007 | | 2 2 | 2 2 | 117 | | 0.568988 | | 3 3 | 2 2 | 137 | | 0.568988 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 5 4 | 85 64 | (-) 3634 | 0.005320 | | 1 1 1 1 | 2 1 5 4 | 86 64 | (+) 3719 | -0.007907 | | 1 1 1 1 | 2 1 5 4 | 86 64 | (-) 3719 | -0.005486 | | 1 1 1 1 | 4 1 5 4 | 88 64 | (+) 3892 | 0.006105 | | 1 1 1 1 | 6 1 5 4 | 90 64 | (-) 4069 | -0.004049 | | 1 1 1 1 | 1 2 5 4 | 85 65 | (-) 3635 | 0.005459 | | 1 1 1 1 | 2 2 5 4 | 86 65 | (-) 3720 | -0.005812 | | 1 1 1 1 | 4 2 5 4 | 88 65 | (+) 3893 | 0.003594 | | 1 1 1 1 | 4 2 5 4 | 88 65 | (-) 3893 | 0.005078 | | 1 1 1 1 | 8 2 5 4 | 92 65 | (-) 4251 | -0.003755 | | 1 1 1 1 | 1 3 5 4 | 85 66 | (-) 3636 | 0.005223 | | 1 1 1 1 | 3 1 5 5 | 87 85 | (-) 3826 | -0.009528 | | 1 1 1 1 | 4 1 5 5 | 88 85 | (-) 3913 | 0.005869 | | 1 1 1 1 | 3 2 5 5 | 87 86 | (-) 3827 | -0.009047 | | 1 1 1 1 | 4 2 5 5 | 88 86 | (-) 3914 | 0.004315 | | 1 1 1 1 | 8 2 5 5 | 92 86 | (-) 4272 | 0.005945 | | 2 1 2 1 | 2 1 2 4 | 117 64 | (+) 6850 | -0.005194 | | 2 1 2 1 | 2 1 2 4 | 117 64 | (-) 6850 | -0.004890 | | 2 1 2 1 | 5 1 2 4 | 120 64 | (-) 7204 | 0.004069 | | 2 1 2 1 | 2 2 2 4 | 117 65 | (+) 6851 | -0.006990 | | 2 1 2 1 | 2 2 2 4 | 117 65 | (-) 6851 | -0.012618 | | 2 1 2 1 | 2 3 2 4 | 117 66 | (+) 6852 | -0.003939 | | 2 1 2 1 | 2 3 2 4 | 117 66 | (-) 6852 | -0.003601 | | 2 1 2 1 | 2 4 2 4 | 117 67 | (-) 6853 | 0.004455 | | 2 1 2 1 | 2 5 2 4 | 117 68 | (+) 6854 | -0.004645 | | 2 1 2 1 | 1 1 2 5 | 116 85 | (+) 6755 | -0.009217 | | 2 1 2 1 | 1 1 2 5 | 116 85 | (-) 6755 | -0.012911 | | 2 1 2 1 | 2 1 2 5 | 117 85 | (-) 6871 | -0.007164 | | 2 1 2 1 | 4 1 2 5 | 119 85 | (+) 7106 | 0.003270 | | 2 1 2 1 | 4 1 2 5 | 119 85 | (-) 7106 | 0.004410 | | 2 1 2 1 | 1 2 2 5 | 116 86 | (-) 6756 | -0.008162 | | 2 1 2 1 | 2 2 2 5 | 117 86 | (+) 6872 | -0.005323 | | 2 1 2 1 | 2 2 2 5 | 117 86 | (-) 6872 | -0.004898 | | 2 1 2 1 | 3 2 2 5 | 118 86 | (+) 6989 | 0.005146 | | 2 1 2 1 | 3 2 2 5 | 118 86 | (-) 6989 | -0.007179 | | 2 1 2 1 | 7 2 2 5 | 122 86 | (-) 7467 | -0.003893 | | 2 1 2 1 | 1 3 2 5 | 116 87 | (-) 6757 | -0.004652 | | 2 1 2 1 | 3 3 2 5 | 118 87 | (+) 6990 | 0.003568 | | 2 1 2 1 | 3 3 2 5 | 118 87 | (-) 6990 | -0.004568 | | 2 1 2 1 | 3 4 2 5 | 118 88 | (+) 6991 | -0.003981 | | 2 1 2 1 | 3 4 2 5 | 118 88 | (-) 6991 | 0.003964 | | 2 1 2 1 | 1 5 2 5 | 116 89 | (+) 6759 | 0.003639 | | 2 1 2 1 | 1 6 2 5 | 116 90 | (+) 6760 | 0.003846 | | 2 1 2 1 | 2 8 2 5 | 117 92 | (+) 6878 | -0.006184 | | 3 1 3 1 | 2 1 2 4 | 137 64 | (+) 9380 | -0.005194 | | 3 1 3 1 | 2 1 2 4 | 137 64 | (-) 9380 | -0.004890 | | 3 1 3 1 | 5 1 2 4 | 140 64 | (-) 9794 | 0.004069 | | 3 1 3 1 | 2 2 2 4 | 137 65 | (+) 9381 | -0.006990 | | 3 1 3 1 | 2 2 2 4 | 137 65 | (-) 9381 | -0.012618 | | 3 1 3 1 | 2 3 2 4 | 137 66 | (+) 9382 | -0.003939 | | 3 1 3 1 | 2 3 2 4 | 137 66 | (-) 9382 | -0.003601 | | 3 1 3 1 | 2 4 2 4 | 137 67 | (-) 9383 | 0.004455 | | 3 1 3 1 | 2 5 2 4 | 137 68 | (+) 9384 | 0.004645 | | 3 1 3 1 | 1 1 2 5 | 136 85 | (+) 9265 | -0.009217 | | 3 1 3 1 | 1 1 2 5 | 136 85 | (-) 9265 | -0.012911 | | 3 1 3 1 | 2 1 2 5 | 137 85 | (-) 9401 | -0.007164 | | 3 1 3 1 | 4 1 2 5 | 139 85 | (+) 9676 | 0.003270 | | 3 1 3 1 | 4 1 2 5 | 139 85 | (-) 9676 | 0.004410 | | 3 1 3 1 | 1 2 2 5 | 136 86 | (-) 9266 | -0.008162 | | 3 1 3 1 | 2 2 2 5 | 137 86 | (+) 9402 | -0.005323 | | 3 1 3 1 | 2 2 2 5 | 137 86 | (-) 9402 | -0.004898 | | 3 1 3 1 | 3 2 2 5 | 138 86 | (+) 9539 | 0.005146 | | 3 1 3 1 | 3 2 2 5 | 138 86 | (-) 9539 | -0.007179 | | 3 1 3 1 | 7 2 2 5 | 142 86 | (-) 10097 | -0.003893 | | 3 1 3 1 | 1 3 2 5 | 136 87 | (-) 9267 | -0.004652 | | 3 1 3 1 | 3 3 2 5 | 138 87 | (+) 9540 | 0.003568 | | 3 1 3 1 | 3 3 2 5 | 138 87 | (-) 9540 | -0.004568 | | 3 1 3 1 | 3 4 2 5 | 138 88 | (+) 9541 | -0.003981 | | 3 1 3 1 | 3 4 2 5 | 138 88 | (-) 9541 | 0.003964 | | 3 1 3 1 | 1 5 2 5 | 136 89 | (+) 9269 | -0.003639 | | 3 1 3 1 | 1 6 2 5 | 136 90 | (+) 9270 | 0.003846 | | 3 1 3 1 | 2 8 2 5 | 137 92 | (+) 9408 | -0.006184 | | 2 2 2 2 | 2 1 2 2 | 117 116 | (-) 6902 | 0.008000 | | 3 2 3 2 | 2 1 2 2 | 137 116 | (-) 9432 | 0.005673 | | 3 2 3 2 | 5 1 2 2 | 140 116 | (+) 9846 | -0.003446 | | 3 2 3 2 | 1 2 2 2 | 136 117 | (-) 9297 | -0.005673 | | 3 2 3 2 | 2 2 2 2 | 137 117 | (+) 9433 | -0.004216 | | 3 2 3 2 | 3 2 2 2 | 138 117 | (+) 9570 | 0.006097 | | 3 2 3 2 | 7 2 2 2 | 142 117 | (+) 10128 | 0.003725 | | 3 2 3 2 | 2 3 2 2 | 137 118 | (+) 9434 | 0.006097 | | 3 2 3 2 | 1 5 2 2 | 136 120 | (+) 9300 | -0.003446 | | 3 2 3 2 | 2 7 2 2 | 137 122 | (+) 9438 | 0.003725 | | 3 3 3 3 | 2 1 2 2 | 137 136 | (-) 9452 | 0.008000 | | 2 2 1 1 | 2 1 4 4 | 32 31 | (-) 11112 | 0.003392 | | 2 2 1 1 | 2 2 5 4 | 42 32 | (-) 11478 | -0.004420 | | 2 2 1 1 | 5 2 5 4 | 45 32 | (-) 11607 | 0.003301 | | 2 2 1 1 | 2 1 5 5 | 42 41 | (-) 11487 | 0.004233 | | 2 2 1 1 | 3 2 5 5 | 43 42 | (-) 11530 | -0.003400 | | 1 2 2 1 | 2 2 2 4 | 73 32 | (-) 13245 | 0.007068 | | 1 2 2 1 | 5 2 2 4 | 76 32 | (-) 13467 | 0.011534 | | 1 2 2 1 | 5 2 2 5 | 76 42 | (-) 13477 | 0.004263 | | 1 2 2 1 | 8 2 2 5 | 79 42 | (-) 13708 | -0.004522 | | 1 2 2 1 | 12 2 2 5 | 83 42 | (-) 14030 | 0.006204 | | 1 2 2 1 | 1 3 2 5 | 72 43 | (-) 13184 | 0.003522 | | 4 2 3 1 | 1 2 2 4 | 97 32 | (+) 15273 | -0.004645 | | 4 2 3 1 | 1 2 2 4 | 97 32 | (-) 15273 | -0.011534 | | 4 2 3 1 | 1 1 2 5 | 97 41 | (+) 15282 | 0.003639 | | 4 2 3 1 | 1 2 2 5 | 97 42 | (-) 15283 | -0.004263 | | 4 2 3 1 | 3 2 2 5 | 99 42 | (-) 15478 | -0.006204 | | 1 1 2 2 | 5 1 2 2 | 76 72 | (-) 13507 | 0.003723 | | 4 1 3 2 | 1 1 2 2 | 97 72 | (-) 15313 | -0.003723 | | 4 1 3 2 | 3 5 2 2 | 99 76 | (+) 15512 | -0.008243 | | 4 1 3 2 | 1 12 2 2 | 97 83 | (+) 15324 | -0.008243 | | 3 3 1 1 | 2 1 4 4 | 32 31 | (-) 16162 | 0.003392 | | 3 3 1 1 | 2 2 5 4 | 42 32 | (-) 16528 | -0.004420 | | 3 3 1 1 | 5 2 5 4 | 45 32 | (-) 16657 | 0.003301 | | 3 3 1 1 | 2 1 5 5 | 42 41 | (-) 16537 | 0.004233 | | 3 3 1 1 | 3 2 5 5 | 43 42 | (-) 16580 | -0.003400 | | 4 3 2 1 | 1 2 2 4 | 55 32 | (+) 17152 | -0.004645 | | 4 3 2 1 | 1 2 2 4 | 55 32 | (-) 17152 | -0.011534 | | 4 3 2 1 | 1 1 2 5 | 55 41 | (+) 17161 | 0.003639 | | 4 3 2 1 | 1 2 2 5 | 55 42 | (-) 17162 | -0.004263 | | 4 3 2 1 | 3 2 2 5 | 57 42 | (-) 17273 | -0.006204 | | 1 3 3 1 | 2 2 2 4 | 81 32 | (-) 18907 | 0.007068 | | 1 3 3 1 | 5 2 2 4 | 84 32 | (-) 19153 | -0.011534 | | 1 3 3 1 | 5 2 2 5 | 84 42 | (-) 19163 | -0.004263 | | 1 3 3 1 | 8 2 2 5 | 87 42 | (-) 19418 | -0.004522 | | 1 3 3 1 | 12 2 2 5 | 91 42 | (-) 19772 | -0.006204 | | 1 3 3 1 | 1 3 2 5 | 80 43 | (-) 18838 | 0.003522 | | 1 4 3 2 | 1 1 2 2 | 80 55 | (-) 18850 | 0.003723 | | 1 1 3 3 | 5 1 2 2 | 84 80 | (-) 19201 | -0.003723 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9682 Printed all single excitations greater than 0.199382 Printed all double excitations greater than 0.003143 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 20600 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 72 Start vector guessed from diagonal ... selected element no. 73 Start vector guessed from diagonal ... selected element no. 74 SYMMETRY CLASS NR. 2 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3628156577 9.8727162596 2 0.4777862582 13.0012254418 3 0.5753899632 15.6571573596 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -459.948025422480214 @@ 2 2 -459.833054822010354 @@ 2 3 -459.735451116986610 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.8727 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.1033 % Double Excitation Contribution : 2.8967 % ||T1||/||T2|| : 5.7898 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 2 | 72 | | 0.954928 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 21 2 5 | 11 105 | 10411 | -0.062723 | | 2 1 1 1 | 1 21 4 5 | 31 105 | 10431 | -0.050774 | | 1 1 2 1 | 11 20 2 5 | 82 104 | 10382 | -0.039422 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9591 Printed all single excitations greater than 0.197082 Printed all double excitations greater than 0.034039 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.0012 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.4993 % Double Excitation Contribution : 2.5007 % ||T1||/||T2|| : 6.2441 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 2 2 | 73 | | 0.918419 | | 1 2 | 3 2 | 74 | | 0.257806 | +-----------------------------------------------------------------------------+ | 2 2 1 2 | 5 1 1 1 | 5 106 | 10505 | 0.034069 | | 1 2 2 2 | 6 1 1 1 | 56 106 | 10556 | -0.049254 | | 1 2 2 2 | 5 1 2 1 | 76 106 | 10576 | -0.033199 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9564 Printed all single excitations greater than 0.197483 Printed all double excitations greater than 0.031627 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.6572 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.1997 % Double Excitation Contribution : 2.8003 % ||T1||/||T2|| : 5.8916 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 2 2 | 73 | | -0.270421 | | 1 2 | 3 2 | 74 | | 0.941472 | +-----------------------------------------------------------------------------+ | 2 2 1 2 | 1 3 1 1 | 1 108 | 10701 | -0.066101 | | 2 2 1 2 | 1 3 3 1 | 21 108 | 10721 | -0.045468 | | 1 2 2 2 | 21 2 1 1 | 71 107 | 10671 | 0.033552 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9834 Printed all single excitations greater than 0.197180 Printed all double excitations greater than 0.033468 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 41100 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 72 Start vector guessed from diagonal ... selected element no. 73 Start vector guessed from diagonal ... selected element no. 74 SYMMETRY CLASS NR. 2 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3441516426 9.3648425732 2 0.4428544200 12.0506817705 3 0.5602194160 15.2443457697 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -459.966689437603179 @@ 2 2 -459.867986660244583 @@ 2 3 -459.750621664235553 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.3648 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1643 % Double Excitation Contribution (+/-): 0.2233 % / 0.6125 % ||T1||/||T2|| : 10.8928 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 2 | 72 | | 0.925069 | | 1 2 | 2 2 | 73 | | -0.290532 | | 1 2 | 4 2 | 75 | | 0.210685 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 21 2 5 | 11 105 | (-) 10411 | 0.028552 | | 2 1 1 1 | 1 21 4 5 | 31 105 | (+) 10431 | -0.020542 | | 2 1 1 1 | 1 21 4 5 | 31 105 | (-) 10431 | 0.023354 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9931 Printed all single excitations greater than 0.199163 Printed all double excitations greater than 0.018284 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.0507 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3309 % Double Excitation Contribution (+/-): 0.1718 % / 0.4973 % ||T1||/||T2|| : 12.1840 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 2 | 72 | | 0.303810 | | 1 2 | 2 2 | 73 | | 0.873463 | | 1 2 | 3 2 | 74 | | 0.331163 | +-----------------------------------------------------------------------------+ | 1 2 2 2 | 6 1 1 1 | 56 106 | (-) 10556 | 0.016519 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9824 Printed all single excitations greater than 0.199330 Printed all double excitations greater than 0.016360 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.2443 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2069 % Double Excitation Contribution (+/-): 0.2053 % / 0.5878 % ||T1||/||T2|| : 11.1841 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 2 2 | 73 | | -0.335149 | | 1 2 | 3 2 | 74 | | 0.927834 | +-----------------------------------------------------------------------------+ | 2 2 1 2 | 1 3 1 1 | 1 108 | (-) 10701 | 0.022981 | | 2 2 1 2 | 1 3 3 1 | 21 108 | (-) 10721 | 0.022322 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9870 Printed all single excitations greater than 0.199205 Printed all double excitations greater than 0.017812 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 20600 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 80 Start vector guessed from diagonal ... selected element no. 81 Start vector guessed from diagonal ... selected element no. 82 SYMMETRY CLASS NR. 3 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3628156577 9.8727162596 2 0.4777862582 13.0012254418 3 0.5753899632 15.6571573596 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -459.948025422480214 @@ 3 2 -459.833054822010354 @@ 3 3 -459.735451116986610 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.8727 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.1033 % Double Excitation Contribution : 2.8967 % ||T1||/||T2|| : 5.7898 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 2 | 80 | | 0.954928 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 2 1 5 2 | 42 116 | 11542 | -0.039422 | | 1 2 3 2 | 13 1 1 2 | 71 116 | 11571 | -0.050774 | | 1 2 3 2 | 12 1 2 2 | 91 116 | 11591 | -0.062723 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9591 Printed all single excitations greater than 0.197082 Printed all double excitations greater than 0.034039 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.0012 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.4993 % Double Excitation Contribution : 2.5007 % ||T1||/||T2|| : 6.2441 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 2 2 | 81 | | 0.918419 | | 1 3 | 3 2 | 82 | | 0.257806 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 6 3 2 2 | 16 118 | 11716 | -0.033199 | | 3 2 1 2 | 6 3 4 2 | 36 118 | 11736 | -0.049254 | | 1 2 3 2 | 7 2 1 2 | 65 117 | 11665 | 0.034069 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9564 Printed all single excitations greater than 0.197483 Printed all double excitations greater than 0.031627 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.6572 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.1997 % Double Excitation Contribution : 2.8003 % ||T1||/||T2|| : 5.8916 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 2 2 | 81 | | -0.270421 | | 1 3 | 3 2 | 82 | | 0.941472 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 1 4 4 2 | 31 119 | 11831 | 0.033552 | | 1 2 3 2 | 3 4 1 2 | 61 119 | 11861 | -0.045468 | | 1 2 3 2 | 2 4 2 2 | 81 119 | 11881 | -0.066101 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9834 Printed all single excitations greater than 0.197180 Printed all double excitations greater than 0.033468 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 41100 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 80 Start vector guessed from diagonal ... selected element no. 81 Start vector guessed from diagonal ... selected element no. 82 SYMMETRY CLASS NR. 3 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3441516426 9.3648425732 2 0.4428544200 12.0506817705 3 0.5602194160 15.2443457697 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -459.966689437603122 @@ 3 2 -459.867986660244526 @@ 3 3 -459.750621664235496 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.3648 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1643 % Double Excitation Contribution (+/-): 0.2233 % / 0.6125 % ||T1||/||T2|| : 10.8928 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 2 | 80 | | 0.925069 | | 1 3 | 2 2 | 81 | | -0.290532 | | 1 3 | 4 2 | 83 | | 0.210685 | +-----------------------------------------------------------------------------+ | 1 2 3 2 | 13 1 1 2 | 71 116 | (-) 11571 | 0.023354 | | 1 2 3 2 | 12 1 2 2 | 91 116 | (-) 11591 | 0.028552 | | 3 1 2 2 | 2 14 2 2 | 32 85 | (+) 19572 | 0.020542 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9931 Printed all single excitations greater than 0.199163 Printed all double excitations greater than 0.018284 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.0507 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3309 % Double Excitation Contribution (+/-): 0.1718 % / 0.4973 % ||T1||/||T2|| : 12.1840 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 2 | 80 | | 0.303810 | | 1 3 | 2 2 | 81 | | 0.873463 | | 1 3 | 3 2 | 82 | | 0.331163 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 6 3 4 2 | 36 118 | (-) 11736 | 0.016519 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9824 Printed all single excitations greater than 0.199330 Printed all double excitations greater than 0.016360 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.2443 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2069 % Double Excitation Contribution (+/-): 0.2053 % / 0.5878 % ||T1||/||T2|| : 11.1841 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 2 2 | 81 | | -0.335149 | | 1 3 | 3 2 | 82 | | 0.927834 | +-----------------------------------------------------------------------------+ | 1 2 3 2 | 3 4 1 2 | 61 119 | (-) 11861 | 0.022322 | | 1 2 3 2 | 2 4 2 2 | 81 119 | (-) 11881 | 0.022981 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9870 Printed all single excitations greater than 0.199205 Printed all double excitations greater than 0.017812 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 18760 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 31 Start vector guessed from diagonal ... selected element no. 51 Start vector guessed from diagonal ... selected element no. 32 SYMMETRY CLASS NR. 4 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.6147236668 16.7274818808 2 0.6176329553 16.8066476481 3 0.6540141937 17.7966315030 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -459.696117413379284 @@ 4 2 -459.693208124873877 @@ 4 3 -459.656826886519809 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.7275 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.4998 % Double Excitation Contribution : 2.5002 % ||T1||/||T2|| : 6.2448 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 2 | 51 | | 0.696939 | | 3 2 | 1 2 | 31 | | 0.696925 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 6 12 1 4 | 26 75 | 14466 | -0.044961 | | 2 1 3 1 | 6 12 1 4 | 46 75 | 14486 | -0.039294 | | 4 2 1 2 | 2 9 2 2 | 6 124 | 17386 | -0.044962 | | 2 2 3 2 | 6 8 1 2 | 46 123 | 17366 | -0.039295 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9892 Printed all single excitations greater than 0.197484 Printed all double excitations greater than 0.031624 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.8066 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.6243 % Double Excitation Contribution : 2.3757 % ||T1||/||T2|| : 6.4104 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 2 | 51 | | 0.697138 | | 3 2 | 1 2 | 31 | | -0.697137 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 6 12 1 4 | 26 75 | 14466 | 0.036880 | | 2 1 3 1 | 6 12 1 4 | 46 75 | 14486 | 0.036880 | | 4 2 1 2 | 2 9 2 2 | 6 124 | 17386 | -0.036880 | | 2 2 3 2 | 6 8 1 2 | 46 123 | 17366 | -0.036880 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9887 Printed all single excitations greater than 0.197610 Printed all double excitations greater than 0.030826 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.7966 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8450 % Double Excitation Contribution : 2.1550 % ||T1||/||T2|| : 6.7383 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 2 2 | 52 | | -0.697714 | | 3 2 | 2 2 | 32 | | 0.697714 | +-----------------------------------------------------------------------------+ | 1 2 3 1 | 18 2 1 4 | 76 32 | 3176 | 0.029772 | | 1 2 3 1 | 18 2 2 4 | 97 32 | 3197 | -0.029773 | | 3 1 1 2 | 2 5 4 1 | 32 55 | 5432 | 0.029773 | | 3 1 1 2 | 2 13 4 2 | 32 84 | 8332 | 0.029774 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9885 Printed all single excitations greater than 0.197833 Printed all double excitations greater than 0.029360 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 37460 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 31 Start vector guessed from diagonal ... selected element no. 51 Start vector guessed from diagonal ... selected element no. 32 SYMMETRY CLASS NR. 4 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5953644275 16.2006901825 2 0.6193644924 16.8537651676 3 0.6231230076 16.9560395712 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -459.715476652667576 @@ 4 2 -459.691476587841862 @@ 4 3 -459.687718072552912 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.2007 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3486 % Double Excitation Contribution (+/-): 0.1651 % / 0.4863 % ||T1||/||T2|| : 12.3499 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 2 | 51 | | 0.702116 | | 3 2 | 1 2 | 31 | | 0.702116 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 6 12 1 4 | 26 75 | (-) 14466 | 0.017010 | | 4 2 1 2 | 2 9 2 2 | 6 124 | (-) 17386 | 0.017010 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9932 Printed all single excitations greater than 0.199348 Printed all double excitations greater than 0.016142 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.8538 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2477 % Double Excitation Contribution (+/-): 0.1655 % / 0.5868 % ||T1||/||T2|| : 11.4861 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 2 | 51 | | 0.703042 | | 3 2 | 1 2 | 31 | | -0.703041 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 6 12 1 4 | 26 75 | (-) 14466 | -0.021503 | | 4 2 1 2 | 2 9 2 2 | 6 124 | (-) 17386 | 0.021502 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9947 Printed all single excitations greater than 0.199246 Printed all double excitations greater than 0.017347 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.9560 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4929 % Double Excitation Contribution (+/-): 0.1183 % / 0.3889 % ||T1||/||T2|| : 14.0070 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 2 2 | 52 | | 0.699582 | | 3 2 | 2 2 | 32 | | 0.699582 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 4 4 | 32 31 | (-) 3032 | -0.004256 | | 3 2 1 1 | 1 2 4 4 | 31 32 | (-) 3131 | 0.004256 | | 3 2 1 1 | 2 2 5 4 | 42 32 | (-) 3142 | 0.005503 | | 3 2 1 1 | 2 2 4 5 | 32 42 | (-) 4132 | -0.005503 | | 1 2 3 1 | 15 2 1 4 | 73 32 | (-) 3173 | -0.005392 | | 1 2 3 1 | 18 2 1 4 | 76 32 | (-) 3176 | -0.007413 | | 1 2 3 1 | 18 2 2 4 | 97 32 | (+) 3197 | -0.005114 | | 1 2 3 1 | 18 2 2 4 | 97 32 | (-) 3197 | 0.013797 | | 1 2 3 1 | 19 2 2 4 | 98 32 | (-) 3198 | -0.003320 | | 1 2 3 1 | 16 2 1 5 | 74 42 | (-) 4174 | 0.002872 | | 1 2 3 1 | 18 2 1 5 | 76 42 | (-) 4176 | -0.004415 | | 1 2 3 1 | 19 2 1 5 | 77 42 | (-) 4177 | -0.003359 | | 1 2 3 1 | 21 2 1 5 | 79 42 | (-) 4179 | 0.005159 | | 1 2 3 1 | 4 2 2 5 | 83 42 | (-) 4183 | 0.003449 | | 1 2 3 1 | 18 2 2 5 | 97 42 | (+) 4197 | -0.003655 | | 1 2 3 1 | 18 2 2 5 | 97 42 | (-) 4197 | 0.006146 | | 1 2 3 1 | 20 2 2 5 | 99 42 | (-) 4199 | 0.007089 | | 3 1 1 2 | 2 5 4 1 | 32 55 | (+) 5432 | -0.005114 | | 3 1 1 2 | 2 5 4 1 | 32 55 | (-) 5432 | -0.013797 | | 3 1 1 2 | 2 5 5 1 | 42 55 | (+) 5442 | -0.003655 | | 3 1 1 2 | 2 5 5 1 | 42 55 | (-) 5442 | -0.006146 | | 3 1 1 2 | 2 6 4 1 | 32 56 | (-) 5532 | 0.003320 | | 3 1 1 2 | 2 7 5 1 | 42 57 | (-) 5642 | -0.007089 | | 3 1 1 2 | 2 10 4 2 | 32 81 | (-) 8032 | 0.005392 | | 3 1 1 2 | 2 11 5 2 | 42 82 | (-) 8142 | -0.002872 | | 3 1 1 2 | 2 13 4 2 | 32 84 | (-) 8332 | -0.007413 | | 3 1 1 2 | 2 13 5 2 | 42 84 | (-) 8342 | -0.004415 | | 3 1 1 2 | 2 14 5 2 | 42 85 | (-) 8442 | 0.003359 | | 3 1 1 2 | 2 16 5 2 | 42 87 | (-) 8642 | -0.005159 | | 3 1 1 2 | 2 20 5 2 | 42 91 | (-) 9042 | 0.003449 | | 1 1 3 2 | 21 5 1 1 | 79 55 | (-) 5479 | 0.003278 | | 1 1 3 2 | 4 5 2 1 | 83 55 | (-) 5483 | 0.004765 | | 1 1 3 2 | 20 5 2 1 | 99 55 | (-) 5499 | 0.003419 | | 1 1 3 2 | 18 7 1 1 | 76 57 | (-) 5676 | 0.004621 | | 1 1 3 2 | 18 7 2 1 | 97 57 | (-) 5697 | -0.003419 | | 1 1 3 2 | 18 10 1 2 | 76 81 | (-) 8076 | 0.003930 | | 1 1 3 2 | 18 11 1 2 | 76 82 | (-) 8176 | 0.003141 | | 1 1 3 2 | 15 13 1 2 | 73 84 | (+) 8373 | 0.004313 | | 1 1 3 2 | 15 13 1 2 | 73 84 | (-) 8373 | 0.003930 | | 1 1 3 2 | 16 13 1 2 | 74 84 | (+) 8374 | 0.003022 | | 1 1 3 2 | 16 13 1 2 | 74 84 | (-) 8374 | 0.003141 | | 1 1 3 2 | 19 13 1 2 | 77 84 | (-) 8377 | -0.002913 | | 1 1 3 2 | 21 13 1 2 | 79 84 | (-) 8379 | 0.006443 | | 1 1 3 2 | 4 13 2 2 | 83 84 | (-) 8383 | 0.003563 | | 1 1 3 2 | 20 13 2 2 | 99 84 | (-) 8399 | 0.004621 | | 1 1 3 2 | 18 14 1 2 | 76 85 | (-) 8476 | -0.002912 | | 1 1 3 2 | 18 16 1 2 | 76 87 | (+) 8676 | -0.006215 | | 1 1 3 2 | 18 16 1 2 | 76 87 | (-) 8676 | 0.006443 | | 1 1 3 2 | 18 16 2 2 | 97 87 | (-) 8697 | -0.003278 | | 1 1 3 2 | 15 20 1 2 | 73 91 | (+) 9073 | 0.004791 | | 1 1 3 2 | 18 20 1 2 | 76 91 | (-) 9076 | -0.003563 | | 1 1 3 2 | 19 20 1 2 | 77 91 | (+) 9077 | 0.002983 | | 1 1 3 2 | 18 20 2 2 | 97 91 | (-) 9097 | 0.004765 | | 4 1 1 1 | 2 14 1 4 | 2 77 | (-) 14562 | 0.004723 | | 4 1 1 1 | 3 14 1 4 | 3 77 | (+) 14563 | -0.006330 | | 4 1 1 1 | 3 14 1 4 | 3 77 | (-) 14563 | -0.008154 | | 4 1 1 1 | 4 14 5 4 | 20 77 | (+) 14580 | 0.003177 | | 4 1 1 1 | 3 15 3 4 | 11 78 | (-) 14631 | 0.003855 | | 4 1 1 1 | 4 15 3 4 | 12 78 | (-) 14632 | 0.003501 | | 4 1 1 1 | 1 15 4 4 | 13 78 | (+) 14633 | -0.005531 | | 4 1 1 1 | 4 15 4 4 | 16 78 | (-) 14636 | 0.005980 | | 4 1 1 1 | 1 17 5 4 | 17 80 | (-) 14757 | -0.005919 | | 4 1 1 1 | 2 1 2 5 | 6 85 | (-) 15046 | 0.003441 | | 4 1 1 1 | 1 6 5 5 | 17 90 | (-) 15357 | -0.004139 | | 3 1 2 1 | 7 12 1 4 | 27 75 | (-) 14467 | -0.003149 | | 3 1 2 1 | 1 14 1 4 | 21 77 | (+) 14581 | -0.006057 | | 3 1 2 1 | 2 14 1 4 | 22 77 | (+) 14582 | -0.005131 | | 3 1 2 1 | 2 14 1 4 | 22 77 | (-) 14582 | 0.002862 | | 3 1 2 1 | 3 14 1 4 | 23 77 | (+) 14583 | 0.004281 | | 3 1 2 1 | 3 14 1 4 | 23 77 | (-) 14583 | -0.002932 | | 3 1 2 1 | 4 14 1 4 | 24 77 | (-) 14584 | -0.004438 | | 3 1 2 1 | 5 14 1 4 | 25 77 | (-) 14585 | -0.003453 | | 3 1 2 1 | 7 14 1 4 | 27 77 | (+) 14587 | -0.004034 | | 3 1 2 1 | 1 14 2 4 | 31 77 | (+) 14591 | -0.003162 | | 3 1 2 1 | 1 14 2 4 | 31 77 | (-) 14591 | -0.004472 | | 3 1 2 1 | 6 17 2 4 | 36 80 | (-) 14776 | -0.002892 | | 3 1 2 1 | 7 17 2 4 | 37 80 | (-) 14777 | -0.007574 | | 3 1 2 1 | 6 1 1 5 | 26 85 | (-) 15066 | 0.004560 | | 3 1 2 1 | 9 1 1 5 | 29 85 | (-) 15069 | -0.003308 | | 3 1 2 1 | 6 5 1 5 | 26 89 | (-) 15306 | -0.003639 | | 2 1 3 1 | 7 12 1 4 | 47 75 | (+) 14487 | 0.005088 | | 2 1 3 1 | 7 12 1 4 | 47 75 | (-) 14487 | -0.004175 | | 2 1 3 1 | 10 12 1 4 | 50 75 | (+) 14490 | 0.002911 | | 2 1 3 1 | 9 13 2 4 | 59 76 | (-) 14559 | 0.003424 | | 2 1 3 1 | 10 13 2 4 | 60 76 | (-) 14560 | -0.005395 | | 2 1 3 1 | 1 14 2 4 | 51 77 | (-) 14611 | 0.009168 | | 2 1 3 1 | 2 14 2 4 | 52 77 | (-) 14612 | 0.003469 | | 2 1 3 1 | 3 14 2 4 | 53 77 | (-) 14613 | -0.003449 | | 2 1 3 1 | 6 14 2 4 | 56 77 | (-) 14616 | -0.004150 | | 2 1 3 1 | 5 16 1 4 | 45 79 | (+) 14725 | -0.002929 | | 2 1 3 1 | 5 16 1 4 | 45 79 | (-) 14725 | 0.004782 | | 2 1 3 1 | 6 16 1 4 | 46 79 | (+) 14726 | 0.005007 | | 2 1 3 1 | 6 16 1 4 | 46 79 | (-) 14726 | -0.006626 | | 2 1 3 1 | 7 16 1 4 | 47 79 | (+) 14727 | 0.003645 | | 2 1 3 1 | 7 16 1 4 | 47 79 | (-) 14727 | -0.004686 | | 2 1 3 1 | 8 16 1 4 | 48 79 | (+) 14728 | -0.003792 | | 2 1 3 1 | 8 16 1 4 | 48 79 | (-) 14728 | 0.006048 | | 2 1 3 1 | 7 5 2 5 | 57 89 | (-) 15337 | -0.003087 | | 4 2 1 2 | 3 9 2 2 | 7 124 | (-) 17387 | -0.003149 | | 4 2 1 2 | 3 10 5 2 | 19 125 | (-) 17459 | 0.003424 | | 4 2 1 2 | 4 10 5 2 | 20 125 | (-) 17460 | -0.005395 | | 3 2 2 2 | 2 10 1 2 | 22 125 | (-) 17462 | 0.004723 | | 3 2 2 2 | 3 10 1 2 | 23 125 | (+) 17463 | 0.006330 | | 3 2 2 2 | 3 10 1 2 | 23 125 | (-) 17463 | 0.008154 | | 3 2 2 2 | 10 10 2 2 | 40 125 | (+) 17480 | 0.003177 | | 2 2 3 2 | 7 8 1 2 | 47 123 | (-) 17367 | -0.004175 | | 2 2 3 2 | 1 10 1 2 | 41 125 | (+) 17481 | -0.006057 | | 2 2 3 2 | 2 10 1 2 | 42 125 | (+) 17482 | -0.005131 | | 2 2 3 2 | 2 10 1 2 | 42 125 | (-) 17482 | 0.002862 | | 2 2 3 2 | 3 10 1 2 | 43 125 | (+) 17483 | 0.004280 | | 2 2 3 2 | 3 10 1 2 | 43 125 | (-) 17483 | -0.002932 | | 2 2 3 2 | 4 10 1 2 | 44 125 | (-) 17484 | 0.004438 | | 2 2 3 2 | 5 10 1 2 | 45 125 | (-) 17485 | -0.003452 | | 2 2 3 2 | 7 10 1 2 | 47 125 | (+) 17487 | -0.004034 | | 2 2 3 2 | 1 10 2 2 | 51 125 | (+) 17491 | 0.003162 | | 2 2 3 2 | 1 10 2 2 | 51 125 | (-) 17491 | 0.004472 | | 4 3 1 3 | 3 1 3 1 | 11 126 | (+) 17511 | -0.005089 | | 4 3 1 3 | 3 1 3 1 | 11 126 | (-) 17511 | 0.003855 | | 4 3 1 3 | 4 1 3 1 | 12 126 | (-) 17512 | 0.003501 | | 4 3 1 3 | 4 1 4 1 | 16 126 | (-) 17516 | 0.005980 | | 4 3 1 3 | 1 3 2 1 | 5 128 | (+) 17625 | -0.002928 | | 4 3 1 3 | 1 3 2 1 | 5 128 | (-) 17625 | 0.004782 | | 4 3 1 3 | 2 3 2 1 | 6 128 | (+) 17626 | 0.005007 | | 4 3 1 3 | 2 3 2 1 | 6 128 | (-) 17626 | -0.006626 | | 4 3 1 3 | 3 3 2 1 | 7 128 | (+) 17627 | 0.003645 | | 4 3 1 3 | 3 3 2 1 | 7 128 | (-) 17627 | -0.004686 | | 4 3 1 3 | 4 3 2 1 | 8 128 | (+) 17628 | -0.003792 | | 4 3 1 3 | 4 3 2 1 | 8 128 | (-) 17628 | 0.006048 | | 4 3 1 3 | 1 3 5 2 | 17 138 | (-) 18237 | -0.004139 | | 3 3 2 3 | 1 1 2 1 | 31 126 | (-) 17531 | 0.009168 | | 3 3 2 3 | 2 1 2 1 | 32 126 | (-) 17532 | 0.003469 | | 3 3 2 3 | 3 1 2 1 | 33 126 | (-) 17533 | -0.003449 | | 3 3 2 3 | 6 1 2 1 | 36 126 | (-) 17536 | -0.004150 | | 3 3 2 3 | 6 3 2 1 | 36 128 | (-) 17656 | -0.002892 | | 3 3 2 3 | 7 3 2 1 | 37 128 | (+) 17657 | 0.005531 | | 3 3 2 3 | 7 3 2 1 | 37 128 | (-) 17657 | -0.007574 | | 3 3 2 3 | 6 8 1 1 | 26 133 | (+) 17946 | -0.002911 | | 3 3 2 3 | 6 8 1 1 | 26 133 | (-) 17946 | 0.004560 | | 3 3 2 3 | 9 8 1 1 | 29 133 | (-) 17949 | -0.003307 | | 3 3 2 3 | 7 3 2 2 | 37 138 | (-) 18257 | -0.003087 | | 2 3 3 3 | 7 3 2 1 | 57 128 | (-) 17677 | -0.005919 | | 2 3 3 3 | 6 8 1 1 | 46 133 | (-) 17966 | 0.003441 | | 2 3 3 3 | 6 2 1 2 | 46 137 | (-) 18206 | -0.003639 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9911 Printed all single excitations greater than 0.199492 Printed all double excitations greater than 0.002848 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 145 Number of t2 amplitudes : 22515 Total number of amplitudes in ccsd : 22660 Iter. 1: Coupled cluster RSTAR energy : -460.3108410802001913 Iter. 1: Coupled cluster CCSD energy : -460.3240342394256004 Iter. 2: Coupled cluster CCSD energy : -460.3280666039698303 Iter. 3: Coupled cluster CCSD energy : -460.3279948970600799 Iter. 4: Coupled cluster CCSD energy : -460.3279933959629489 Iter. 5: Coupled cluster CCSD energy : -460.3279960505184363 Iter. 6: Coupled cluster CCSD energy : -460.3279958596739334 Iter. 7: Coupled cluster CCSD energy : -460.3279960698734499 Iter. 8: Coupled cluster CCSD energy : -460.3279960643023969 CCSD energy converged to within 0.10D-07 is -460.327996064302 Final 2-norm of the CC vector function: 1.58188121D-06 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -460.0646794143 Total RSTAR energy: -460.3108410802 Total CCSD energy: -460.3279960643 +--------------------------------------------+ ! 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: 22660 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 0.5329651476 14.5027194019 2 0.6096148843 16.5884648367 3 0.6411693049 17.4471042983 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -459.795030916700227 @@ 1 2 -459.718381180006759 @@ 1 3 -459.686826759437508 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.5027 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.3033 % Double Excitation Contribution : 4.6967 % ||T1||/||T2|| : 4.5046 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 85 | | 0.946688 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 5 5 | 87 85 | 3826 | -0.066383 | | 2 1 2 1 | 2 1 2 4 | 117 64 | 6850 | -0.044735 | | 2 1 2 1 | 1 1 2 5 | 116 85 | 6755 | -0.051385 | | 3 1 3 1 | 2 1 2 4 | 137 64 | 9380 | -0.044735 | | 3 1 3 1 | 1 1 2 5 | 136 85 | 9265 | -0.051385 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9539 Printed all single excitations greater than 0.195247 Printed all double excitations greater than 0.043344 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.5885 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.7898 % Double Excitation Contribution : 3.2102 % ||T1||/||T2|| : 5.4910 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 2 | 116 | | -0.694302 | | 3 3 | 1 2 | 136 | | 0.694302 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 1 1 2 2 | 116 116 | 6786 | 0.052447 | | 3 3 3 3 | 1 1 2 2 | 136 136 | 9316 | -0.052447 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9847 Printed all single excitations greater than 0.196764 Printed all double excitations greater than 0.035834 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.4471 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.4265 % Double Excitation Contribution : 4.5735 % ||T1||/||T2|| : 4.5678 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 5 | 86 | | 0.796176 | | 2 2 | 2 2 | 117 | | -0.329068 | | 3 3 | 2 2 | 137 | | -0.329068 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 2 5 4 | 86 65 | 3720 | -0.048005 | | 2 1 2 1 | 2 2 2 4 | 117 65 | 6851 | -0.043188 | | 3 1 3 1 | 2 2 2 4 | 137 65 | 9381 | -0.043188 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9255 Printed all single excitations greater than 0.195373 Printed all double excitations greater than 0.042772 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 45175 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 0.4869849668 13.2515350367 2 0.5646991369 15.3662451777 3 0.5775893381 15.7170053955 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -459.841011097480759 @@ 1 2 -459.763296927384488 @@ 1 3 -459.750406726170411 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.2515 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9014 % Double Excitation Contribution (+/-): 0.2178 % / 0.8808 % ||T1||/||T2|| : 9.4881 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 85 | | 0.853709 | | 1 1 | 2 5 | 86 | | -0.404063 | | 1 1 | 4 5 | 88 | | 0.247933 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 1 2 5 | 116 85 | (-) 6755 | -0.021122 | | 3 1 3 1 | 1 1 2 5 | 136 85 | (-) 9265 | -0.021122 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9770 Printed all single excitations greater than 0.198898 Printed all double excitations greater than 0.020963 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.3662 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3665 % Double Excitation Contribution (+/-): 0.2365 % / 0.3970 % ||T1||/||T2|| : 12.5246 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 2 | 116 | | 0.688380 | | 3 3 | 1 2 | 136 | | 0.688380 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 2 2 | 136 116 | (+) 9296 | -0.029395 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9740 Printed all single excitations greater than 0.199366 Printed all double excitations greater than 0.015918 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.7170 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1387 % Double Excitation Contribution (+/-): 0.1702 % / 0.6912 % ||T1||/||T2|| : 10.7284 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 85 | | 0.349392 | | 1 1 | 2 5 | 86 | | 0.430498 | | 2 2 | 2 2 | 117 | | 0.557074 | | 3 3 | 2 2 | 137 | | 0.557074 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 5 4 | 85 64 | (-) 3634 | 0.005760 | | 1 1 1 1 | 2 1 5 4 | 86 64 | (+) 3719 | -0.007507 | | 1 1 1 1 | 2 1 5 4 | 86 64 | (-) 3719 | -0.005992 | | 1 1 1 1 | 4 1 5 4 | 88 64 | (+) 3892 | 0.005980 | | 1 1 1 1 | 6 1 5 4 | 90 64 | (-) 4069 | -0.005412 | | 1 1 1 1 | 1 2 5 4 | 85 65 | (-) 3635 | 0.007643 | | 1 1 1 1 | 2 2 5 4 | 86 65 | (-) 3720 | -0.006957 | | 1 1 1 1 | 4 2 5 4 | 88 65 | (-) 3893 | 0.007113 | | 1 1 1 1 | 6 2 5 4 | 90 65 | (-) 4070 | -0.003893 | | 1 1 1 1 | 8 2 5 4 | 92 65 | (-) 4251 | -0.004903 | | 1 1 1 1 | 1 3 5 4 | 85 66 | (-) 3636 | 0.006699 | | 1 1 1 1 | 4 3 5 4 | 88 66 | (-) 3894 | 0.003991 | | 1 1 1 1 | 2 1 5 5 | 86 85 | (-) 3740 | -0.003940 | | 1 1 1 1 | 3 1 5 5 | 87 85 | (-) 3826 | -0.010962 | | 1 1 1 1 | 4 1 5 5 | 88 85 | (-) 3913 | 0.006849 | | 1 1 1 1 | 3 2 5 5 | 87 86 | (-) 3827 | -0.010529 | | 1 1 1 1 | 4 2 5 5 | 88 86 | (-) 3914 | 0.004838 | | 1 1 1 1 | 8 2 5 5 | 92 86 | (-) 4272 | 0.007187 | | 2 1 2 1 | 2 1 2 4 | 117 64 | (+) 6850 | -0.004722 | | 2 1 2 1 | 2 1 2 4 | 117 64 | (-) 6850 | -0.004539 | | 2 1 2 1 | 5 1 2 4 | 120 64 | (-) 7204 | 0.005348 | | 2 1 2 1 | 2 2 2 4 | 117 65 | (+) 6851 | -0.006387 | | 2 1 2 1 | 2 2 2 4 | 117 65 | (-) 6851 | -0.016150 | | 2 1 2 1 | 2 3 2 4 | 117 66 | (-) 6852 | -0.005028 | | 2 1 2 1 | 2 4 2 4 | 117 67 | (-) 6853 | 0.005588 | | 2 1 2 1 | 2 5 2 4 | 117 68 | (+) 6854 | -0.004357 | | 2 1 2 1 | 1 1 2 5 | 116 85 | (+) 6755 | -0.008871 | | 2 1 2 1 | 1 1 2 5 | 116 85 | (-) 6755 | -0.015121 | | 2 1 2 1 | 2 1 2 5 | 117 85 | (-) 6871 | -0.008782 | | 2 1 2 1 | 4 1 2 5 | 119 85 | (-) 7106 | 0.005285 | | 2 1 2 1 | 1 2 2 5 | 116 86 | (-) 6756 | -0.008897 | | 2 1 2 1 | 2 2 2 5 | 117 86 | (+) 6872 | -0.005356 | | 2 1 2 1 | 2 2 2 5 | 117 86 | (-) 6872 | -0.007307 | | 2 1 2 1 | 3 2 2 5 | 118 86 | (+) 6989 | 0.005248 | | 2 1 2 1 | 3 2 2 5 | 118 86 | (-) 6989 | -0.009467 | | 2 1 2 1 | 4 2 2 5 | 119 86 | (-) 7107 | 0.003798 | | 2 1 2 1 | 7 2 2 5 | 122 86 | (-) 7467 | -0.005140 | | 2 1 2 1 | 1 3 2 5 | 116 87 | (-) 6757 | -0.006157 | | 2 1 2 1 | 3 3 2 5 | 118 87 | (-) 6990 | -0.005333 | | 2 1 2 1 | 3 4 2 5 | 118 88 | (+) 6991 | -0.004024 | | 2 1 2 1 | 3 4 2 5 | 118 88 | (-) 6991 | 0.004590 | | 2 1 2 1 | 1 5 2 5 | 116 89 | (+) 6759 | 0.004073 | | 2 1 2 1 | 2 8 2 5 | 117 92 | (+) 6878 | -0.006615 | | 3 1 3 1 | 2 1 2 4 | 137 64 | (+) 9380 | -0.004722 | | 3 1 3 1 | 2 1 2 4 | 137 64 | (-) 9380 | -0.004539 | | 3 1 3 1 | 5 1 2 4 | 140 64 | (-) 9794 | 0.005348 | | 3 1 3 1 | 2 2 2 4 | 137 65 | (+) 9381 | -0.006387 | | 3 1 3 1 | 2 2 2 4 | 137 65 | (-) 9381 | -0.016150 | | 3 1 3 1 | 2 3 2 4 | 137 66 | (-) 9382 | -0.005028 | | 3 1 3 1 | 2 4 2 4 | 137 67 | (-) 9383 | 0.005588 | | 3 1 3 1 | 2 5 2 4 | 137 68 | (+) 9384 | 0.004357 | | 3 1 3 1 | 1 1 2 5 | 136 85 | (+) 9265 | -0.008871 | | 3 1 3 1 | 1 1 2 5 | 136 85 | (-) 9265 | -0.015121 | | 3 1 3 1 | 2 1 2 5 | 137 85 | (-) 9401 | -0.008782 | | 3 1 3 1 | 4 1 2 5 | 139 85 | (-) 9676 | 0.005285 | | 3 1 3 1 | 1 2 2 5 | 136 86 | (-) 9266 | -0.008897 | | 3 1 3 1 | 2 2 2 5 | 137 86 | (+) 9402 | -0.005356 | | 3 1 3 1 | 2 2 2 5 | 137 86 | (-) 9402 | -0.007307 | | 3 1 3 1 | 3 2 2 5 | 138 86 | (+) 9539 | 0.005248 | | 3 1 3 1 | 3 2 2 5 | 138 86 | (-) 9539 | -0.009467 | | 3 1 3 1 | 4 2 2 5 | 139 86 | (-) 9677 | 0.003798 | | 3 1 3 1 | 7 2 2 5 | 142 86 | (-) 10097 | -0.005140 | | 3 1 3 1 | 1 3 2 5 | 136 87 | (-) 9267 | -0.006157 | | 3 1 3 1 | 3 3 2 5 | 138 87 | (-) 9540 | -0.005333 | | 3 1 3 1 | 3 4 2 5 | 138 88 | (+) 9541 | -0.004024 | | 3 1 3 1 | 3 4 2 5 | 138 88 | (-) 9541 | 0.004590 | | 3 1 3 1 | 1 5 2 5 | 136 89 | (+) 9269 | -0.004073 | | 3 1 3 1 | 2 8 2 5 | 137 92 | (+) 9408 | -0.006615 | | 2 2 2 2 | 2 1 2 2 | 117 116 | (-) 6902 | 0.010185 | | 3 2 3 2 | 2 1 2 2 | 137 116 | (-) 9432 | 0.006250 | | 3 2 3 2 | 1 2 2 2 | 136 117 | (-) 9297 | -0.006250 | | 3 2 3 2 | 2 2 2 2 | 137 117 | (+) 9433 | -0.005145 | | 3 2 3 2 | 3 2 2 2 | 138 117 | (+) 9570 | 0.005859 | | 3 2 3 2 | 7 2 2 2 | 142 117 | (+) 10128 | 0.003778 | | 3 2 3 2 | 2 3 2 2 | 137 118 | (+) 9434 | 0.005859 | | 3 2 3 2 | 2 7 2 2 | 137 122 | (+) 9438 | 0.003778 | | 3 3 3 3 | 2 1 2 2 | 137 136 | (-) 9452 | 0.010185 | | 2 2 1 1 | 2 2 5 4 | 42 32 | (-) 11478 | -0.004768 | | 2 2 1 1 | 5 2 5 4 | 45 32 | (-) 11607 | 0.004120 | | 2 2 1 1 | 2 1 5 5 | 42 41 | (-) 11487 | 0.004868 | | 2 2 1 1 | 3 2 5 5 | 43 42 | (-) 11530 | -0.004462 | | 1 2 2 1 | 2 2 2 4 | 73 32 | (-) 13245 | 0.009410 | | 1 2 2 1 | 5 2 2 4 | 76 32 | (-) 13467 | 0.014521 | | 1 2 2 1 | 3 1 2 5 | 74 41 | (-) 13327 | -0.003737 | | 1 2 2 1 | 1 2 2 5 | 72 42 | (-) 13183 | 0.004660 | | 1 2 2 1 | 2 2 2 5 | 73 42 | (-) 13255 | 0.004206 | | 1 2 2 1 | 5 2 2 5 | 76 42 | (-) 13477 | 0.005823 | | 1 2 2 1 | 6 2 2 5 | 77 42 | (-) 13553 | 0.004174 | | 1 2 2 1 | 8 2 2 5 | 79 42 | (-) 13708 | -0.005552 | | 1 2 2 1 | 12 2 2 5 | 83 42 | (-) 14030 | 0.007555 | | 1 2 2 1 | 1 3 2 5 | 72 43 | (-) 13184 | 0.005400 | | 4 2 3 1 | 1 2 2 4 | 97 32 | (+) 15273 | -0.004357 | | 4 2 3 1 | 1 2 2 4 | 97 32 | (-) 15273 | -0.014521 | | 4 2 3 1 | 1 1 2 5 | 97 41 | (+) 15282 | 0.004073 | | 4 2 3 1 | 1 2 2 5 | 97 42 | (-) 15283 | -0.005823 | | 4 2 3 1 | 3 2 2 5 | 99 42 | (-) 15478 | -0.007555 | | 1 1 2 2 | 5 1 2 2 | 76 72 | (-) 13507 | 0.005436 | | 1 1 2 2 | 5 2 2 2 | 76 73 | (-) 13508 | 0.005632 | | 4 1 3 2 | 1 1 2 2 | 97 72 | (-) 15313 | -0.005436 | | 4 1 3 2 | 1 2 2 2 | 97 73 | (-) 15314 | -0.005632 | | 4 1 3 2 | 3 5 2 2 | 99 76 | (+) 15512 | -0.008427 | | 4 1 3 2 | 1 12 2 2 | 97 83 | (+) 15324 | -0.008427 | | 3 3 1 1 | 2 2 5 4 | 42 32 | (-) 16528 | -0.004768 | | 3 3 1 1 | 5 2 5 4 | 45 32 | (-) 16657 | 0.004120 | | 3 3 1 1 | 2 1 5 5 | 42 41 | (-) 16537 | 0.004868 | | 3 3 1 1 | 3 2 5 5 | 43 42 | (-) 16580 | -0.004462 | | 4 3 2 1 | 1 2 2 4 | 55 32 | (+) 17152 | -0.004357 | | 4 3 2 1 | 1 2 2 4 | 55 32 | (-) 17152 | -0.014521 | | 4 3 2 1 | 1 1 2 5 | 55 41 | (+) 17161 | 0.004073 | | 4 3 2 1 | 1 2 2 5 | 55 42 | (-) 17162 | -0.005823 | | 4 3 2 1 | 3 2 2 5 | 57 42 | (-) 17273 | -0.007555 | | 1 3 3 1 | 2 2 2 4 | 81 32 | (-) 18907 | 0.009410 | | 1 3 3 1 | 5 2 2 4 | 84 32 | (-) 19153 | -0.014521 | | 1 3 3 1 | 3 1 2 5 | 82 41 | (-) 18997 | -0.003737 | | 1 3 3 1 | 1 2 2 5 | 80 42 | (-) 18837 | 0.004660 | | 1 3 3 1 | 2 2 2 5 | 81 42 | (-) 18917 | 0.004206 | | 1 3 3 1 | 5 2 2 5 | 84 42 | (-) 19163 | -0.005823 | | 1 3 3 1 | 6 2 2 5 | 85 42 | (-) 19247 | 0.004174 | | 1 3 3 1 | 8 2 2 5 | 87 42 | (-) 19418 | -0.005552 | | 1 3 3 1 | 12 2 2 5 | 91 42 | (-) 19772 | -0.007555 | | 1 3 3 1 | 1 3 2 5 | 80 43 | (-) 18838 | 0.005400 | | 1 4 3 2 | 1 1 2 2 | 80 55 | (-) 18850 | 0.005436 | | 1 4 3 2 | 2 1 2 2 | 81 55 | (-) 18930 | 0.005632 | | 1 1 3 3 | 5 1 2 2 | 84 80 | (-) 19201 | -0.005436 | | 1 1 3 3 | 5 2 2 2 | 84 81 | (-) 19202 | -0.005632 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9666 Printed all single excitations greater than 0.199137 Printed all double excitations greater than 0.003712 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 20600 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 0.3606957129 9.8150296273 2 0.4735186448 12.8850977754 3 0.5703207593 15.5192173029 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -459.967300351377617 @@ 2 2 -459.854477419459670 @@ 2 3 -459.757675305049872 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.8150 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.1969 % Double Excitation Contribution : 3.8031 % ||T1||/||T2|| : 5.0293 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 2 | 72 | | 0.947467 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 21 2 5 | 11 105 | 10411 | -0.069018 | | 2 1 1 1 | 1 21 4 5 | 31 105 | 10431 | -0.050892 | | 1 1 2 1 | 9 20 1 5 | 59 104 | 10359 | -0.043197 | | 1 1 2 1 | 11 20 2 5 | 82 104 | 10382 | -0.039248 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9531 Printed all single excitations greater than 0.196160 Printed all double excitations greater than 0.039003 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.8851 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.3636 % Double Excitation Contribution : 3.6364 % ||T1||/||T2|| : 5.1478 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 2 2 | 73 | | 0.908162 | | 1 2 | 3 2 | 74 | | 0.263823 | +-----------------------------------------------------------------------------+ | 2 2 1 2 | 5 1 1 1 | 5 106 | 10505 | 0.044769 | | 1 2 2 2 | 6 1 1 1 | 56 106 | 10556 | -0.060069 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9487 Printed all single excitations greater than 0.196330 Printed all double excitations greater than 0.038139 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.5192 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.9048 % Double Excitation Contribution : 4.0952 % ||T1||/||T2|| : 4.8393 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 2 2 | 73 | | -0.276056 | | 1 2 | 3 2 | 74 | | 0.932526 | +-----------------------------------------------------------------------------+ | 2 2 1 2 | 1 3 1 1 | 1 108 | 10701 | -0.080346 | | 2 2 1 2 | 1 3 3 1 | 21 108 | 10721 | -0.050363 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9771 Printed all single excitations greater than 0.195862 Printed all double excitations greater than 0.040473 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 41100 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 0.3422827537 9.3139875181 2 0.4400127898 11.9733570802 3 0.5562876639 15.1373573527 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -459.985713310650965 @@ 2 2 -459.887983274514511 @@ 2 3 -459.771708400437603 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.3140 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9723 % Double Excitation Contribution (+/-): 0.2062 % / 0.8215 % ||T1||/||T2|| : 9.8134 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 2 | 72 | | 0.920635 | | 1 2 | 2 2 | 73 | | -0.298192 | | 1 2 | 4 2 | 75 | | 0.214658 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 21 2 5 | 11 105 | (-) 10411 | 0.031940 | | 2 1 1 1 | 1 21 4 5 | 31 105 | (-) 10431 | 0.024006 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9920 Printed all single excitations greater than 0.198970 Printed all double excitations greater than 0.020275 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.9734 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1208 % Double Excitation Contribution (+/-): 0.1649 % / 0.7143 % ||T1||/||T2|| : 10.6177 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 2 | 72 | | 0.310133 | | 1 2 | 2 2 | 73 | | 0.868575 | | 1 2 | 3 2 | 74 | | 0.335959 | +-----------------------------------------------------------------------------+ | 1 2 2 2 | 6 1 1 1 | 56 106 | (-) 10556 | 0.020151 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9818 Printed all single excitations greater than 0.199119 Printed all double excitations greater than 0.018753 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.1374 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9347 % Double Excitation Contribution (+/-): 0.1997 % / 0.8656 % ||T1||/||T2|| : 9.6369 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 2 2 | 73 | | -0.339395 | | 1 2 | 3 2 | 74 | | 0.924763 | +-----------------------------------------------------------------------------+ | 2 2 1 2 | 1 3 1 1 | 1 108 | (-) 10701 | 0.027784 | | 2 2 1 2 | 1 3 3 1 | 21 108 | (-) 10721 | 0.025999 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9858 Printed all single excitations greater than 0.198932 Printed all double excitations greater than 0.020643 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 20600 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 0.3606957129 9.8150296273 2 0.4735186448 12.8850977754 3 0.5703207593 15.5192173029 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -459.967300351377617 @@ 3 2 -459.854477419459670 @@ 3 3 -459.757675305049872 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.8150 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.1969 % Double Excitation Contribution : 3.8031 % ||T1||/||T2|| : 5.0293 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 2 | 80 | | 0.947467 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 9 1 2 2 | 19 116 | 11519 | -0.043197 | | 3 2 1 2 | 2 1 5 2 | 42 116 | 11542 | -0.039248 | | 1 2 3 2 | 13 1 1 2 | 71 116 | 11571 | -0.050892 | | 1 2 3 2 | 12 1 2 2 | 91 116 | 11591 | -0.069018 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9531 Printed all single excitations greater than 0.196160 Printed all double excitations greater than 0.039003 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.8851 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.3636 % Double Excitation Contribution : 3.6364 % ||T1||/||T2|| : 5.1478 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 2 2 | 81 | | 0.908162 | | 1 3 | 3 2 | 82 | | 0.263823 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 6 3 4 2 | 36 118 | 11736 | -0.060069 | | 1 2 3 2 | 7 2 1 2 | 65 117 | 11665 | 0.044769 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9487 Printed all single excitations greater than 0.196330 Printed all double excitations greater than 0.038139 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.5192 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.9048 % Double Excitation Contribution : 4.0952 % ||T1||/||T2|| : 4.8393 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 2 2 | 81 | | -0.276056 | | 1 3 | 3 2 | 82 | | 0.932526 | +-----------------------------------------------------------------------------+ | 1 2 3 2 | 3 4 1 2 | 61 119 | 11861 | -0.050363 | | 1 2 3 2 | 2 4 2 2 | 81 119 | 11881 | -0.080346 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9771 Printed all single excitations greater than 0.195862 Printed all double excitations greater than 0.040473 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 41100 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 0.3422827537 9.3139875181 2 0.4400127898 11.9733570802 3 0.5562876639 15.1373573527 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -459.985713310650965 @@ 3 2 -459.887983274514511 @@ 3 3 -459.771708400437603 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.3140 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9723 % Double Excitation Contribution (+/-): 0.2062 % / 0.8215 % ||T1||/||T2|| : 9.8134 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 2 | 80 | | 0.920635 | | 1 3 | 2 2 | 81 | | -0.298192 | | 1 3 | 4 2 | 83 | | 0.214658 | +-----------------------------------------------------------------------------+ | 1 2 3 2 | 13 1 1 2 | 71 116 | (-) 11571 | 0.024006 | | 1 2 3 2 | 12 1 2 2 | 91 116 | (-) 11591 | 0.031940 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9920 Printed all single excitations greater than 0.198970 Printed all double excitations greater than 0.020275 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.9734 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1208 % Double Excitation Contribution (+/-): 0.1649 % / 0.7143 % ||T1||/||T2|| : 10.6177 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 2 | 80 | | 0.310133 | | 1 3 | 2 2 | 81 | | 0.868575 | | 1 3 | 3 2 | 82 | | 0.335959 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 6 3 4 2 | 36 118 | (-) 11736 | 0.020151 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9818 Printed all single excitations greater than 0.199119 Printed all double excitations greater than 0.018753 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.1374 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9347 % Double Excitation Contribution (+/-): 0.1997 % / 0.8656 % ||T1||/||T2|| : 9.6369 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 2 2 | 81 | | -0.339395 | | 1 3 | 3 2 | 82 | | 0.924763 | +-----------------------------------------------------------------------------+ | 1 2 3 2 | 3 4 1 2 | 61 119 | (-) 11861 | 0.025999 | | 1 2 3 2 | 2 4 2 2 | 81 119 | (-) 11881 | 0.027784 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9858 Printed all single excitations greater than 0.198932 Printed all double excitations greater than 0.020643 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 18760 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 0.6096148196 16.5884630772 2 0.6121755623 16.6581444286 3 0.6465890772 17.5945838055 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -459.718381244667626 @@ 4 2 -459.715820502042050 @@ 4 3 -459.681406987108289 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.5885 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.1532 % Double Excitation Contribution : 3.8468 % ||T1||/||T2|| : 4.9996 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 2 | 51 | | 0.692015 | | 3 2 | 1 2 | 31 | | 0.692015 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 6 12 1 4 | 26 75 | 14466 | -0.057545 | | 2 1 3 1 | 6 12 1 4 | 46 75 | 14486 | -0.047003 | | 4 2 1 2 | 2 9 2 2 | 6 124 | 17386 | -0.057545 | | 2 2 3 2 | 6 8 1 2 | 46 123 | 17366 | -0.047003 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9843 Printed all single excitations greater than 0.196115 Printed all double excitations greater than 0.039226 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.6581 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.3217 % Double Excitation Contribution : 3.6783 % ||T1||/||T2|| : 5.1173 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 2 | 51 | | 0.692371 | | 3 2 | 1 2 | 31 | | -0.692371 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 6 12 1 4 | 26 75 | 14466 | 0.044482 | | 2 1 3 1 | 6 12 1 4 | 46 75 | 14486 | 0.044482 | | 4 2 1 2 | 2 9 2 2 | 6 124 | 17386 | -0.044482 | | 2 2 3 2 | 6 8 1 2 | 46 123 | 17366 | -0.044482 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9832 Printed all single excitations greater than 0.196287 Printed all double excitations greater than 0.038358 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.5946 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.4714 % Double Excitation Contribution : 3.5286 % ||T1||/||T2|| : 5.2288 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 2 2 | 52 | | -0.692649 | | 3 2 | 2 2 | 32 | | 0.692649 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 4 4 | 32 31 | 3032 | 0.009594 | | 3 2 1 1 | 1 2 4 4 | 31 32 | 3131 | -0.009594 | | 3 2 1 1 | 2 2 5 4 | 42 32 | 3142 | -0.010566 | | 3 2 1 1 | 2 2 4 5 | 32 42 | 4132 | 0.010566 | | 3 2 1 1 | 3 2 5 5 | 43 42 | 4143 | -0.008985 | | 3 2 1 1 | 2 3 5 5 | 42 43 | 4242 | 0.008985 | | 1 2 3 1 | 14 2 1 4 | 72 32 | 3172 | -0.008970 | | 1 2 3 1 | 15 2 1 4 | 73 32 | 3173 | 0.018696 | | 1 2 3 1 | 17 2 1 4 | 75 32 | 3175 | -0.011788 | | 1 2 3 1 | 18 2 1 4 | 76 32 | 3176 | 0.037404 | | 1 2 3 1 | 19 2 1 4 | 77 32 | 3177 | 0.011510 | | 1 2 3 1 | 2 2 2 4 | 81 32 | 3181 | -0.009498 | | 1 2 3 1 | 18 2 2 4 | 97 32 | 3197 | -0.037404 | | 1 2 3 1 | 19 2 2 4 | 98 32 | 3198 | 0.009498 | | 1 2 3 1 | 15 2 1 5 | 73 42 | 4173 | 0.012626 | | 1 2 3 1 | 18 2 1 5 | 76 42 | 4176 | 0.019901 | | 1 2 3 1 | 4 2 2 5 | 83 42 | 4183 | 0.019324 | | 1 2 3 1 | 18 2 2 5 | 97 42 | 4197 | -0.019901 | | 1 2 3 1 | 20 2 2 5 | 99 42 | 4199 | -0.019324 | | 3 1 1 2 | 2 5 4 1 | 32 55 | 5432 | 0.037404 | | 3 1 1 2 | 2 5 5 1 | 42 55 | 5442 | 0.019901 | | 3 1 1 2 | 2 6 4 1 | 32 56 | 5532 | -0.009498 | | 3 1 1 2 | 2 7 5 1 | 42 57 | 5642 | 0.019324 | | 3 1 1 2 | 2 9 4 2 | 32 80 | 7932 | 0.008970 | | 3 1 1 2 | 2 10 4 2 | 32 81 | 8032 | -0.018696 | | 3 1 1 2 | 2 10 5 2 | 42 81 | 8042 | -0.012626 | | 3 1 1 2 | 2 12 4 2 | 32 83 | 8232 | 0.011789 | | 3 1 1 2 | 2 13 4 2 | 32 84 | 8332 | 0.037404 | | 3 1 1 2 | 2 13 5 2 | 42 84 | 8342 | 0.019901 | | 3 1 1 2 | 2 14 4 2 | 32 85 | 8432 | -0.011510 | | 3 1 1 2 | 2 18 4 2 | 32 89 | 8832 | -0.009498 | | 3 1 1 2 | 2 20 5 2 | 42 91 | 9042 | 0.019324 | | 1 1 3 2 | 14 5 1 1 | 72 55 | 5472 | -0.008338 | | 1 1 3 2 | 15 5 1 1 | 73 55 | 5473 | 0.012325 | | 1 1 3 2 | 16 5 1 1 | 74 55 | 5474 | 0.009877 | | 1 1 3 2 | 17 5 1 1 | 75 55 | 5475 | -0.007867 | | 1 1 3 2 | 19 5 1 1 | 77 55 | 5477 | -0.007700 | | 1 1 3 2 | 21 5 1 1 | 79 55 | 5479 | 0.015705 | | 1 1 3 2 | 18 9 1 2 | 76 80 | 7976 | -0.008338 | | 1 1 3 2 | 18 9 2 2 | 97 80 | 7997 | 0.008338 | | 1 1 3 2 | 18 10 1 2 | 76 81 | 8076 | 0.012325 | | 1 1 3 2 | 18 10 2 2 | 97 81 | 8097 | -0.012325 | | 1 1 3 2 | 18 11 1 2 | 76 82 | 8176 | 0.009877 | | 1 1 3 2 | 18 11 2 2 | 97 82 | 8197 | -0.009877 | | 1 1 3 2 | 18 12 1 2 | 76 83 | 8276 | -0.007867 | | 1 1 3 2 | 18 12 2 2 | 97 83 | 8297 | 0.007867 | | 1 1 3 2 | 14 13 1 2 | 72 84 | 8372 | -0.008338 | | 1 1 3 2 | 15 13 1 2 | 73 84 | 8373 | 0.012325 | | 1 1 3 2 | 16 13 1 2 | 74 84 | 8374 | 0.009877 | | 1 1 3 2 | 17 13 1 2 | 75 84 | 8375 | -0.007867 | | 1 1 3 2 | 19 13 1 2 | 77 84 | 8377 | -0.007700 | | 1 1 3 2 | 21 13 1 2 | 79 84 | 8379 | 0.015705 | | 1 1 3 2 | 18 14 1 2 | 76 85 | 8476 | -0.007700 | | 1 1 3 2 | 18 14 2 2 | 97 85 | 8497 | 0.007700 | | 1 1 3 2 | 18 16 1 2 | 76 87 | 8676 | 0.015705 | | 1 1 3 2 | 18 16 2 2 | 97 87 | 8697 | -0.015705 | | 4 1 1 1 | 1 11 5 2 | 17 32 | 11877 | -0.025134 | | 4 1 1 1 | 2 14 1 4 | 2 77 | 14562 | -0.013464 | | 4 1 1 1 | 3 14 1 4 | 3 77 | 14563 | 0.025134 | | 4 1 1 1 | 3 15 3 4 | 11 78 | 14631 | -0.008400 | | 4 1 1 1 | 4 15 3 4 | 12 78 | 14632 | -0.008577 | | 4 1 1 1 | 4 15 4 4 | 16 78 | 14636 | -0.017424 | | 4 1 1 1 | 1 17 5 4 | 17 80 | 14757 | 0.011796 | | 4 1 1 1 | 2 1 2 5 | 6 85 | 15046 | -0.007895 | | 4 1 1 1 | 1 6 5 5 | 17 90 | 15357 | 0.011994 | | 3 1 2 1 | 7 20 2 2 | 37 41 | 12437 | 0.015174 | | 3 1 2 1 | 7 4 1 3 | 27 46 | 12727 | 0.012334 | | 3 1 2 1 | 7 12 1 4 | 27 75 | 14467 | 0.015537 | | 3 1 2 1 | 4 14 1 4 | 24 77 | 14584 | 0.015174 | | 3 1 2 1 | 5 14 1 4 | 25 77 | 14585 | 0.009877 | | 3 1 2 1 | 1 14 2 4 | 31 77 | 14591 | 0.012334 | | 3 1 2 1 | 7 17 2 4 | 37 80 | 14777 | 0.020425 | | 3 1 2 1 | 6 1 1 5 | 26 85 | 15066 | -0.009763 | | 3 1 2 1 | 2 3 2 5 | 32 87 | 15192 | 0.017424 | | 3 1 2 1 | 6 5 1 5 | 26 89 | 15306 | 0.008124 | | 2 1 3 1 | 7 10 2 2 | 57 31 | 11857 | 0.025134 | | 2 1 3 1 | 7 20 2 2 | 57 41 | 12457 | -0.015174 | | 2 1 3 1 | 7 4 1 3 | 47 46 | 12747 | -0.012334 | | 2 1 3 1 | 9 13 2 4 | 59 76 | 14559 | -0.010178 | | 2 1 3 1 | 10 13 2 4 | 60 76 | 14560 | 0.016627 | | 2 1 3 1 | 1 14 2 4 | 51 77 | 14611 | -0.025354 | | 2 1 3 1 | 2 14 2 4 | 52 77 | 14612 | -0.008577 | | 2 1 3 1 | 3 14 2 4 | 53 77 | 14613 | 0.014865 | | 2 1 3 1 | 6 14 2 4 | 56 77 | 14616 | 0.017424 | | 2 1 3 1 | 7 14 2 4 | 57 77 | 14617 | 0.010966 | | 2 1 3 1 | 5 16 1 4 | 45 79 | 14725 | -0.011582 | | 2 1 3 1 | 6 16 1 4 | 46 79 | 14726 | 0.015764 | | 2 1 3 1 | 7 16 1 4 | 47 79 | 14727 | 0.010177 | | 2 1 3 1 | 8 16 1 4 | 48 79 | 14728 | -0.014407 | | 2 1 3 1 | 2 3 2 5 | 52 87 | 15212 | -0.017424 | | 4 2 1 2 | 3 9 2 2 | 7 124 | 17387 | -0.015537 | | 4 2 1 2 | 3 10 5 2 | 19 125 | 17459 | 0.010178 | | 4 2 1 2 | 4 10 5 2 | 20 125 | 17460 | -0.016627 | | 3 2 2 2 | 2 10 1 2 | 22 125 | 17462 | 0.013464 | | 3 2 2 2 | 3 10 1 2 | 23 125 | 17463 | 0.025134 | | 2 2 3 2 | 4 10 1 2 | 44 125 | 17484 | 0.015174 | | 2 2 3 2 | 5 10 1 2 | 45 125 | 17485 | -0.009877 | | 2 2 3 2 | 1 10 2 2 | 51 125 | 17491 | 0.012334 | | 4 3 1 3 | 3 1 3 1 | 11 126 | 17511 | 0.008400 | | 4 3 1 3 | 4 1 3 1 | 12 126 | 17512 | 0.008577 | | 4 3 1 3 | 4 1 4 1 | 16 126 | 17516 | 0.017424 | | 4 3 1 3 | 1 3 2 1 | 5 128 | 17625 | 0.011582 | | 4 3 1 3 | 2 3 2 1 | 6 128 | 17626 | -0.015764 | | 4 3 1 3 | 3 3 2 1 | 7 128 | 17627 | -0.010177 | | 4 3 1 3 | 4 3 2 1 | 8 128 | 17628 | 0.014407 | | 4 3 1 3 | 4 1 3 2 | 12 136 | 18112 | -0.017424 | | 4 3 1 3 | 1 3 5 2 | 17 138 | 18237 | -0.011994 | | 3 3 2 3 | 1 1 2 1 | 31 126 | 17531 | 0.025354 | | 3 3 2 3 | 2 1 2 1 | 32 126 | 17532 | 0.008577 | | 3 3 2 3 | 3 1 2 1 | 33 126 | 17533 | -0.014865 | | 3 3 2 3 | 6 1 2 1 | 36 126 | 17536 | -0.017424 | | 3 3 2 3 | 7 1 2 1 | 37 126 | 17537 | -0.010966 | | 3 3 2 3 | 7 3 2 1 | 37 128 | 17657 | -0.020425 | | 3 3 2 3 | 6 8 1 1 | 26 133 | 17946 | 0.009763 | | 2 3 3 3 | 7 3 2 1 | 57 128 | 17677 | -0.011796 | | 2 3 3 3 | 6 8 1 1 | 46 133 | 17966 | 0.007895 | | 2 3 3 3 | 2 10 2 1 | 52 135 | 18092 | 0.017424 | | 2 3 3 3 | 6 2 1 2 | 46 137 | 18206 | -0.008124 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9937 Printed all single excitations greater than 0.196440 Printed all double excitations greater than 0.007514 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 37460 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 0.5920477072 16.1104376313 2 0.6132284458 16.6867948471 3 0.6187010681 16.8357124752 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -459.735948357101563 @@ 4 2 -459.714767618502265 @@ 4 3 -459.709294996202232 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.1104 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1045 % Double Excitation Contribution (+/-): 0.1581 % / 0.7373 % ||T1||/||T2|| : 10.5201 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 2 | 51 | | 0.701239 | | 3 2 | 1 2 | 31 | | 0.701239 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 6 12 1 4 | 26 75 | (-) 14466 | 0.020728 | | 4 2 1 2 | 2 9 2 2 | 6 124 | (-) 17386 | 0.020728 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9921 Printed all single excitations greater than 0.199103 Printed all double excitations greater than 0.018926 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.6868 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8821 % Double Excitation Contribution (+/-): 0.1679 % / 0.9500 % ||T1||/||T2|| : 9.4050 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 2 | 51 | | 0.701640 | | 3 2 | 1 2 | 31 | | -0.701640 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 6 12 1 4 | 26 75 | (-) 14466 | -0.027343 | | 4 2 1 2 | 2 9 2 2 | 6 124 | (-) 17386 | 0.027343 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9930 Printed all single excitations greater than 0.198879 Printed all double excitations greater than 0.021146 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.8357 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2435 % Double Excitation Contribution (+/-): 0.1190 % / 0.6376 % ||T1||/||T2|| : 11.4536 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 2 2 | 52 | | 0.698991 | | 3 2 | 2 2 | 32 | | 0.698991 | +-----------------------------------------------------------------------------+ | 1 2 3 1 | 18 2 2 4 | 97 32 | (-) 3197 | 0.018885 | | 3 1 1 2 | 2 5 4 1 | 32 55 | (-) 5432 | -0.018885 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9889 Printed all single excitations greater than 0.199242 Printed all double excitations greater than 0.017396 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 145 Number of t2 amplitudes : 22515 Total number of amplitudes in ccsd : 22660 Iter. 1: Coupled cluster RSTAR energy : -460.3279960643023969 Iter. 1: Coupled cluster CC3 energy : -460.3358183592492310 Iter. 2: Coupled cluster CC3 energy : -460.3361772887693064 Iter. 3: Coupled cluster CC3 energy : -460.3362775230727379 Iter. 4: Coupled cluster CC3 energy : -460.3362804974131564 Iter. 5: Coupled cluster CC3 energy : -460.3362792435465281 Iter. 6: Coupled cluster CC3 energy : -460.3362793279753191 Iter. 7: Coupled cluster CC3 energy : -460.3362793591337550 Iter. 8: Coupled cluster CC3 energy : -460.3362793488051921 Iter. 9: Coupled cluster CC3 energy : -460.3362793482236839 CC3 energy converged to within 0.10D-07 is -460.336279348224 Final 2-norm of the CC vector function: 6.77355413D-08 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -460.0646794143 Total RSTAR energy: -460.3279960643 Total CC3 energy: -460.3362793482 +--------------------------------------------+ ! 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: 22660 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= 0.641169 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5305929989 14.4381699529 2 0.6076782235 16.5357656155 3 0.6396948631 17.4069826983 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -459.805686349297503 @@ 1 2 -459.728601124731597 @@ 1 3 -459.696584485075959 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.4382 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.2196 % Double Excitation Contribution : 5.7804 % ||T1||/||T2|| : 4.0373 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 85 | | 0.941569 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 5 5 | 87 85 | 3826 | -0.074025 | | 2 1 2 1 | 2 1 2 4 | 117 64 | 6850 | -0.048747 | | 2 1 2 1 | 1 1 2 5 | 116 85 | 6755 | -0.060734 | | 3 1 3 1 | 2 1 2 4 | 137 64 | 9380 | -0.048747 | | 3 1 3 1 | 1 1 2 5 | 136 85 | 9265 | -0.060734 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9509 Printed all single excitations greater than 0.194134 Printed all double excitations greater than 0.048085 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.5358 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.2563 % Double Excitation Contribution : 3.7437 % ||T1||/||T2|| : 5.0707 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 2 | 116 | | -0.692388 | | 3 3 | 1 2 | 136 | | 0.692388 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 1 1 2 2 | 116 116 | 6786 | 0.056809 | | 3 3 3 3 | 1 1 2 2 | 136 136 | 9316 | -0.056809 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9825 Printed all single excitations greater than 0.196221 Printed all double excitations greater than 0.038697 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.4070 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.5933 % Double Excitation Contribution : 5.4067 % ||T1||/||T2|| : 4.1828 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 5 | 86 | | 0.792288 | | 2 2 | 2 2 | 117 | | -0.323952 | | 3 3 | 2 2 | 137 | | -0.323952 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 2 5 4 | 86 65 | 3720 | -0.051471 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9167 Printed all single excitations greater than 0.194518 Printed all double excitations greater than 0.046505 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= 0.639695 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.530593 14.438181 2 0.607679 16.535793 3 0.639696 17.407014 Converged root to diff. -0.000001 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 3 -459.696583351426852 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.4382 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.2196 % Double Excitation Contribution : 5.7804 % ||T1||/||T2|| : 4.0373 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 85 | | 0.941570 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 5 5 | 87 85 | 3826 | -0.074025 | | 2 1 2 1 | 2 1 2 4 | 117 64 | 6850 | -0.048747 | | 2 1 2 1 | 1 1 2 5 | 116 85 | 6755 | -0.060734 | | 3 1 3 1 | 2 1 2 4 | 137 64 | 9380 | -0.048747 | | 3 1 3 1 | 1 1 2 5 | 136 85 | 9265 | -0.060734 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9509 Printed all single excitations greater than 0.194134 Printed all double excitations greater than 0.048085 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.5358 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.2563 % Double Excitation Contribution : 3.7437 % ||T1||/||T2|| : 5.0707 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 2 | 116 | | -0.692388 | | 3 3 | 1 2 | 136 | | 0.692388 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 1 1 2 2 | 116 116 | 6786 | 0.056809 | | 3 3 3 3 | 1 1 2 2 | 136 136 | 9316 | -0.056809 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9825 Printed all single excitations greater than 0.196221 Printed all double excitations greater than 0.038697 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.4070 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.5933 % Double Excitation Contribution : 5.4067 % ||T1||/||T2|| : 4.1828 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 5 | 86 | | 0.792288 | | 2 2 | 2 2 | 117 | | -0.323952 | | 3 3 | 2 2 | 137 | | -0.323952 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 2 5 4 | 86 65 | 3720 | -0.051471 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9167 Printed all single excitations greater than 0.194518 Printed all double excitations greater than 0.046505 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= 0.607679 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.530628 14.439135 2 0.607719 16.536863 Converged root to diff. -0.000039 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -459.728560805743427 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.4391 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.2341 % Double Excitation Contribution : 5.7659 % ||T1||/||T2|| : 4.0427 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 85 | | 0.941654 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 5 5 | 87 85 | 3826 | -0.073923 | | 2 1 2 1 | 2 1 2 4 | 117 64 | 6850 | -0.048698 | | 2 1 2 1 | 1 1 2 5 | 116 85 | 6755 | -0.060585 | | 3 1 3 1 | 2 1 2 4 | 137 64 | 9380 | -0.048698 | | 3 1 3 1 | 1 1 2 5 | 136 85 | 9265 | -0.060585 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9509 Printed all single excitations greater than 0.194149 Printed all double excitations greater than 0.048024 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.5369 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.2632 % Double Excitation Contribution : 3.7368 % ||T1||/||T2|| : 5.0755 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 2 | 116 | | -0.692412 | | 3 3 | 1 2 | 136 | | 0.692412 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 1 1 2 2 | 116 116 | 6786 | 0.056744 | | 3 3 3 3 | 1 1 2 2 | 136 136 | 9316 | -0.056744 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9825 Printed all single excitations greater than 0.196228 Printed all double excitations greater than 0.038662 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.530628 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.530709 14.441329 Converged root to diff. -0.000081 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -459.805570267275243 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.4413 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.2684 % Double Excitation Contribution : 5.7316 % ||T1||/||T2|| : 4.0555 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 85 | | 0.941839 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 5 5 | 87 85 | 3826 | -0.073702 | | 2 1 2 1 | 2 1 2 4 | 117 64 | 6850 | -0.048598 | | 2 1 2 1 | 1 1 2 5 | 116 85 | 6755 | -0.060276 | | 3 1 3 1 | 2 1 2 4 | 137 64 | 9380 | -0.048598 | | 3 1 3 1 | 1 1 2 5 | 136 85 | 9265 | -0.060276 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9510 Printed all single excitations greater than 0.194184 Printed all double excitations greater than 0.047882 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 45175 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= 0.577589 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4859309976 13.2228550745 2 0.5640424850 15.3483767700 3 0.5769986338 15.7009315128 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -459.850348350649597 @@ 1 2 -459.772236863225771 @@ 1 3 -459.759280714428371 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.2229 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6782 % Double Excitation Contribution (+/-): 0.2635 % / 1.0584 % ||T1||/||T2|| : 8.6401 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 85 | | 0.854677 | | 1 1 | 2 5 | 86 | | -0.400369 | | 1 1 | 4 5 | 88 | | 0.246894 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 1 2 5 | 116 85 | (-) 6755 | -0.024626 | | 3 1 3 1 | 1 1 2 5 | 136 85 | (-) 9265 | -0.024626 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9762 Printed all single excitations greater than 0.198674 Printed all double excitations greater than 0.022994 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.3484 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2763 % Double Excitation Contribution (+/-): 0.2785 % / 0.4452 % ||T1||/||T2|| : 11.7125 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 2 | 116 | | 0.688271 | | 3 3 | 1 2 | 136 | | 0.688271 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 2 2 | 136 116 | (+) 9296 | -0.033011 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9739 Printed all single excitations greater than 0.199275 Printed all double excitations greater than 0.017014 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.7009 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9904 % Double Excitation Contribution (+/-): 0.1983 % / 0.8113 % ||T1||/||T2|| : 9.9020 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 85 | | 0.351842 | | 1 1 | 2 5 | 86 | | 0.450495 | | 1 1 | 3 5 | 87 | | 0.203844 | | 2 2 | 2 2 | 117 | | 0.546116 | | 3 3 | 2 2 | 137 | | 0.546116 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 5 4 | 85 64 | (-) 3634 | 0.006523 | | 1 1 1 1 | 2 1 5 4 | 86 64 | (+) 3719 | -0.008457 | | 1 1 1 1 | 2 1 5 4 | 86 64 | (-) 3719 | -0.006548 | | 1 1 1 1 | 4 1 5 4 | 88 64 | (+) 3892 | 0.006587 | | 1 1 1 1 | 6 1 5 4 | 90 64 | (-) 4069 | -0.005648 | | 1 1 1 1 | 1 2 5 4 | 85 65 | (-) 3635 | 0.008774 | | 1 1 1 1 | 2 2 5 4 | 86 65 | (-) 3720 | -0.007843 | | 1 1 1 1 | 4 2 5 4 | 88 65 | (+) 3893 | 0.004040 | | 1 1 1 1 | 4 2 5 4 | 88 65 | (-) 3893 | 0.007961 | | 1 1 1 1 | 6 2 5 4 | 90 65 | (-) 4070 | -0.004206 | | 1 1 1 1 | 8 2 5 4 | 92 65 | (-) 4251 | -0.005224 | | 1 1 1 1 | 1 3 5 4 | 85 66 | (-) 3636 | 0.007423 | | 1 1 1 1 | 4 3 5 4 | 88 66 | (-) 3894 | 0.004341 | | 1 1 1 1 | 2 1 5 5 | 86 85 | (-) 3740 | -0.005325 | | 1 1 1 1 | 3 1 5 5 | 87 85 | (-) 3826 | -0.012615 | | 1 1 1 1 | 4 1 5 5 | 88 85 | (-) 3913 | 0.007844 | | 1 1 1 1 | 3 2 5 5 | 87 86 | (-) 3827 | -0.011928 | | 1 1 1 1 | 4 2 5 5 | 88 86 | (-) 3914 | 0.005549 | | 1 1 1 1 | 8 2 5 5 | 92 86 | (-) 4272 | 0.007689 | | 2 1 2 1 | 2 1 2 4 | 117 64 | (+) 6850 | -0.005107 | | 2 1 2 1 | 2 1 2 4 | 117 64 | (-) 6850 | -0.005085 | | 2 1 2 1 | 5 1 2 4 | 120 64 | (-) 7204 | 0.005345 | | 2 1 2 1 | 2 2 2 4 | 117 65 | (+) 6851 | -0.007133 | | 2 1 2 1 | 2 2 2 4 | 117 65 | (-) 6851 | -0.017839 | | 2 1 2 1 | 2 3 2 4 | 117 66 | (-) 6852 | -0.005553 | | 2 1 2 1 | 2 4 2 4 | 117 67 | (-) 6853 | 0.005939 | | 2 1 2 1 | 2 5 2 4 | 117 68 | (+) 6854 | -0.004527 | | 2 1 2 1 | 1 1 2 5 | 116 85 | (+) 6755 | -0.010819 | | 2 1 2 1 | 1 1 2 5 | 116 85 | (-) 6755 | -0.017902 | | 2 1 2 1 | 2 1 2 5 | 117 85 | (-) 6871 | -0.010423 | | 2 1 2 1 | 4 1 2 5 | 119 85 | (-) 7106 | 0.005615 | | 2 1 2 1 | 1 2 2 5 | 116 86 | (-) 6756 | -0.010455 | | 2 1 2 1 | 2 2 2 5 | 117 86 | (+) 6872 | -0.006097 | | 2 1 2 1 | 2 2 2 5 | 117 86 | (-) 6872 | -0.008340 | | 2 1 2 1 | 3 2 2 5 | 118 86 | (+) 6989 | 0.005719 | | 2 1 2 1 | 3 2 2 5 | 118 86 | (-) 6989 | -0.009930 | | 2 1 2 1 | 4 2 2 5 | 119 86 | (-) 7107 | 0.004154 | | 2 1 2 1 | 7 2 2 5 | 122 86 | (-) 7467 | -0.005188 | | 2 1 2 1 | 1 3 2 5 | 116 87 | (-) 6757 | -0.007036 | | 2 1 2 1 | 3 3 2 5 | 118 87 | (-) 6990 | -0.005607 | | 2 1 2 1 | 3 4 2 5 | 118 88 | (+) 6991 | -0.004298 | | 2 1 2 1 | 3 4 2 5 | 118 88 | (-) 6991 | 0.004696 | | 2 1 2 1 | 1 5 2 5 | 116 89 | (+) 6759 | 0.004592 | | 2 1 2 1 | 2 8 2 5 | 117 92 | (+) 6878 | -0.007054 | | 3 1 3 1 | 2 1 2 4 | 137 64 | (+) 9380 | -0.005107 | | 3 1 3 1 | 2 1 2 4 | 137 64 | (-) 9380 | -0.005085 | | 3 1 3 1 | 5 1 2 4 | 140 64 | (-) 9794 | 0.005345 | | 3 1 3 1 | 2 2 2 4 | 137 65 | (+) 9381 | -0.007133 | | 3 1 3 1 | 2 2 2 4 | 137 65 | (-) 9381 | -0.017839 | | 3 1 3 1 | 2 3 2 4 | 137 66 | (-) 9382 | -0.005553 | | 3 1 3 1 | 2 4 2 4 | 137 67 | (-) 9383 | 0.005939 | | 3 1 3 1 | 2 5 2 4 | 137 68 | (+) 9384 | 0.004527 | | 3 1 3 1 | 1 1 2 5 | 136 85 | (+) 9265 | -0.010819 | | 3 1 3 1 | 1 1 2 5 | 136 85 | (-) 9265 | -0.017902 | | 3 1 3 1 | 2 1 2 5 | 137 85 | (-) 9401 | -0.010423 | | 3 1 3 1 | 4 1 2 5 | 139 85 | (-) 9676 | 0.005615 | | 3 1 3 1 | 1 2 2 5 | 136 86 | (-) 9266 | -0.010455 | | 3 1 3 1 | 2 2 2 5 | 137 86 | (+) 9402 | -0.006097 | | 3 1 3 1 | 2 2 2 5 | 137 86 | (-) 9402 | -0.008340 | | 3 1 3 1 | 3 2 2 5 | 138 86 | (+) 9539 | 0.005719 | | 3 1 3 1 | 3 2 2 5 | 138 86 | (-) 9539 | -0.009930 | | 3 1 3 1 | 4 2 2 5 | 139 86 | (-) 9677 | 0.004154 | | 3 1 3 1 | 7 2 2 5 | 142 86 | (-) 10097 | -0.005188 | | 3 1 3 1 | 1 3 2 5 | 136 87 | (-) 9267 | -0.007036 | | 3 1 3 1 | 3 3 2 5 | 138 87 | (-) 9540 | -0.005607 | | 3 1 3 1 | 3 4 2 5 | 138 88 | (+) 9541 | -0.004298 | | 3 1 3 1 | 3 4 2 5 | 138 88 | (-) 9541 | 0.004696 | | 3 1 3 1 | 1 5 2 5 | 136 89 | (+) 9269 | -0.004592 | | 3 1 3 1 | 2 8 2 5 | 137 92 | (+) 9408 | -0.007054 | | 2 2 2 2 | 2 1 2 2 | 117 116 | (-) 6902 | 0.010746 | | 3 2 3 2 | 2 1 2 2 | 137 116 | (-) 9432 | 0.006819 | | 3 2 3 2 | 1 2 2 2 | 136 117 | (-) 9297 | -0.006819 | | 3 2 3 2 | 2 2 2 2 | 137 117 | (+) 9433 | -0.005652 | | 3 2 3 2 | 3 2 2 2 | 138 117 | (+) 9570 | 0.006193 | | 3 2 3 2 | 2 3 2 2 | 137 118 | (+) 9434 | 0.006193 | | 3 3 3 3 | 2 1 2 2 | 137 136 | (-) 9452 | 0.010746 | | 2 2 1 1 | 2 2 5 4 | 42 32 | (-) 11478 | -0.004861 | | 2 2 1 1 | 5 2 5 4 | 45 32 | (-) 11607 | 0.004145 | | 2 2 1 1 | 2 1 5 5 | 42 41 | (-) 11487 | 0.005124 | | 2 2 1 1 | 3 2 5 5 | 43 42 | (-) 11530 | -0.004551 | | 1 2 2 1 | 2 2 2 4 | 73 32 | (-) 13245 | 0.010204 | | 1 2 2 1 | 5 2 2 4 | 76 32 | (-) 13467 | 0.015124 | | 1 2 2 1 | 3 1 2 5 | 74 41 | (-) 13327 | -0.004089 | | 1 2 2 1 | 1 2 2 5 | 72 42 | (-) 13183 | 0.005421 | | 1 2 2 1 | 2 2 2 5 | 73 42 | (-) 13255 | 0.004795 | | 1 2 2 1 | 5 2 2 5 | 76 42 | (-) 13477 | 0.006014 | | 1 2 2 1 | 6 2 2 5 | 77 42 | (-) 13553 | 0.004338 | | 1 2 2 1 | 8 2 2 5 | 79 42 | (-) 13708 | -0.005624 | | 1 2 2 1 | 12 2 2 5 | 83 42 | (-) 14030 | 0.007492 | | 1 2 2 1 | 1 3 2 5 | 72 43 | (-) 13184 | 0.005686 | | 4 2 3 1 | 1 2 2 4 | 97 32 | (+) 15273 | -0.004527 | | 4 2 3 1 | 1 2 2 4 | 97 32 | (-) 15273 | -0.015124 | | 4 2 3 1 | 1 1 2 5 | 97 41 | (+) 15282 | 0.004592 | | 4 2 3 1 | 1 2 2 5 | 97 42 | (-) 15283 | -0.006014 | | 4 2 3 1 | 3 2 2 5 | 99 42 | (-) 15478 | -0.007492 | | 1 1 2 2 | 2 1 2 2 | 73 72 | (-) 13285 | 0.004024 | | 1 1 2 2 | 5 1 2 2 | 76 72 | (-) 13507 | 0.006537 | | 1 1 2 2 | 5 2 2 2 | 76 73 | (-) 13508 | 0.006756 | | 4 1 3 2 | 1 1 2 2 | 97 72 | (-) 15313 | -0.006537 | | 4 1 3 2 | 1 2 2 2 | 97 73 | (-) 15314 | -0.006756 | | 4 1 3 2 | 3 5 2 2 | 99 76 | (+) 15512 | -0.008451 | | 4 1 3 2 | 1 12 2 2 | 97 83 | (+) 15324 | -0.008451 | | 3 3 1 1 | 2 2 5 4 | 42 32 | (-) 16528 | -0.004861 | | 3 3 1 1 | 5 2 5 4 | 45 32 | (-) 16657 | 0.004145 | | 3 3 1 1 | 2 1 5 5 | 42 41 | (-) 16537 | 0.005124 | | 3 3 1 1 | 3 2 5 5 | 43 42 | (-) 16580 | -0.004551 | | 4 3 2 1 | 1 2 2 4 | 55 32 | (+) 17152 | -0.004527 | | 4 3 2 1 | 1 2 2 4 | 55 32 | (-) 17152 | -0.015124 | | 4 3 2 1 | 1 1 2 5 | 55 41 | (+) 17161 | 0.004592 | | 4 3 2 1 | 1 2 2 5 | 55 42 | (-) 17162 | -0.006014 | | 4 3 2 1 | 3 2 2 5 | 57 42 | (-) 17273 | -0.007492 | | 1 3 3 1 | 2 2 2 4 | 81 32 | (-) 18907 | 0.010204 | | 1 3 3 1 | 5 2 2 4 | 84 32 | (-) 19153 | -0.015124 | | 1 3 3 1 | 3 1 2 5 | 82 41 | (-) 18997 | -0.004089 | | 1 3 3 1 | 1 2 2 5 | 80 42 | (-) 18837 | 0.005421 | | 1 3 3 1 | 2 2 2 5 | 81 42 | (-) 18917 | 0.004795 | | 1 3 3 1 | 5 2 2 5 | 84 42 | (-) 19163 | -0.006014 | | 1 3 3 1 | 6 2 2 5 | 85 42 | (-) 19247 | 0.004338 | | 1 3 3 1 | 8 2 2 5 | 87 42 | (-) 19418 | -0.005624 | | 1 3 3 1 | 12 2 2 5 | 91 42 | (-) 19772 | -0.007492 | | 1 3 3 1 | 1 3 2 5 | 80 43 | (-) 18838 | 0.005686 | | 1 4 3 2 | 1 1 2 2 | 80 55 | (-) 18850 | 0.006537 | | 1 4 3 2 | 2 1 2 2 | 81 55 | (-) 18930 | 0.006756 | | 1 1 3 3 | 2 1 2 2 | 81 80 | (-) 18955 | 0.004024 | | 1 1 3 3 | 5 1 2 2 | 84 80 | (-) 19201 | -0.006537 | | 1 1 3 3 | 5 2 2 2 | 84 81 | (-) 19202 | -0.006756 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9860 Printed all single excitations greater than 0.198988 Printed all double excitations greater than 0.004019 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= 0.576999 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.485931 13.222845 2 0.564043 15.348378 3 0.576999 15.700931 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 -459.759280730538421 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.2228 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6782 % Double Excitation Contribution (+/-): 0.2635 % / 1.0584 % ||T1||/||T2|| : 8.6401 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 85 | | 0.854678 | | 1 1 | 2 5 | 86 | | -0.400367 | | 1 1 | 4 5 | 88 | | 0.246894 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 1 2 5 | 116 85 | (-) 6755 | -0.024627 | | 3 1 3 1 | 1 1 2 5 | 136 85 | (-) 9265 | -0.024627 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9762 Printed all single excitations greater than 0.198674 Printed all double excitations greater than 0.022994 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.3484 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2763 % Double Excitation Contribution (+/-): 0.2785 % / 0.4452 % ||T1||/||T2|| : 11.7125 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 2 | 116 | | 0.688271 | | 3 3 | 1 2 | 136 | | 0.688271 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 2 2 | 136 116 | (+) 9296 | -0.033011 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9739 Printed all single excitations greater than 0.199275 Printed all double excitations greater than 0.017014 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.7009 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9904 % Double Excitation Contribution (+/-): 0.1983 % / 0.8113 % ||T1||/||T2|| : 9.9020 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 85 | | 0.351840 | | 1 1 | 2 5 | 86 | | 0.450496 | | 1 1 | 3 5 | 87 | | 0.203845 | | 2 2 | 2 2 | 117 | | 0.546117 | | 3 3 | 2 2 | 137 | | 0.546117 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 5 4 | 85 64 | (-) 3634 | 0.006523 | | 1 1 1 1 | 2 1 5 4 | 86 64 | (+) 3719 | -0.008457 | | 1 1 1 1 | 2 1 5 4 | 86 64 | (-) 3719 | -0.006548 | | 1 1 1 1 | 4 1 5 4 | 88 64 | (+) 3892 | 0.006587 | | 1 1 1 1 | 6 1 5 4 | 90 64 | (-) 4069 | -0.005648 | | 1 1 1 1 | 1 2 5 4 | 85 65 | (-) 3635 | 0.008774 | | 1 1 1 1 | 2 2 5 4 | 86 65 | (-) 3720 | -0.007843 | | 1 1 1 1 | 4 2 5 4 | 88 65 | (+) 3893 | 0.004040 | | 1 1 1 1 | 4 2 5 4 | 88 65 | (-) 3893 | 0.007961 | | 1 1 1 1 | 6 2 5 4 | 90 65 | (-) 4070 | -0.004206 | | 1 1 1 1 | 8 2 5 4 | 92 65 | (-) 4251 | -0.005224 | | 1 1 1 1 | 1 3 5 4 | 85 66 | (-) 3636 | 0.007423 | | 1 1 1 1 | 4 3 5 4 | 88 66 | (-) 3894 | 0.004341 | | 1 1 1 1 | 2 1 5 5 | 86 85 | (-) 3740 | -0.005325 | | 1 1 1 1 | 3 1 5 5 | 87 85 | (-) 3826 | -0.012615 | | 1 1 1 1 | 4 1 5 5 | 88 85 | (-) 3913 | 0.007844 | | 1 1 1 1 | 3 2 5 5 | 87 86 | (-) 3827 | -0.011928 | | 1 1 1 1 | 4 2 5 5 | 88 86 | (-) 3914 | 0.005549 | | 1 1 1 1 | 8 2 5 5 | 92 86 | (-) 4272 | 0.007689 | | 2 1 2 1 | 2 1 2 4 | 117 64 | (+) 6850 | -0.005107 | | 2 1 2 1 | 2 1 2 4 | 117 64 | (-) 6850 | -0.005085 | | 2 1 2 1 | 5 1 2 4 | 120 64 | (-) 7204 | 0.005345 | | 2 1 2 1 | 2 2 2 4 | 117 65 | (+) 6851 | -0.007133 | | 2 1 2 1 | 2 2 2 4 | 117 65 | (-) 6851 | -0.017840 | | 2 1 2 1 | 2 3 2 4 | 117 66 | (-) 6852 | -0.005553 | | 2 1 2 1 | 2 4 2 4 | 117 67 | (-) 6853 | 0.005939 | | 2 1 2 1 | 2 5 2 4 | 117 68 | (+) 6854 | -0.004527 | | 2 1 2 1 | 1 1 2 5 | 116 85 | (+) 6755 | -0.010819 | | 2 1 2 1 | 1 1 2 5 | 116 85 | (-) 6755 | -0.017902 | | 2 1 2 1 | 2 1 2 5 | 117 85 | (-) 6871 | -0.010422 | | 2 1 2 1 | 4 1 2 5 | 119 85 | (-) 7106 | 0.005615 | | 2 1 2 1 | 1 2 2 5 | 116 86 | (-) 6756 | -0.010455 | | 2 1 2 1 | 2 2 2 5 | 117 86 | (+) 6872 | -0.006097 | | 2 1 2 1 | 2 2 2 5 | 117 86 | (-) 6872 | -0.008340 | | 2 1 2 1 | 3 2 2 5 | 118 86 | (+) 6989 | 0.005719 | | 2 1 2 1 | 3 2 2 5 | 118 86 | (-) 6989 | -0.009930 | | 2 1 2 1 | 4 2 2 5 | 119 86 | (-) 7107 | 0.004154 | | 2 1 2 1 | 7 2 2 5 | 122 86 | (-) 7467 | -0.005188 | | 2 1 2 1 | 1 3 2 5 | 116 87 | (-) 6757 | -0.007036 | | 2 1 2 1 | 3 3 2 5 | 118 87 | (-) 6990 | -0.005607 | | 2 1 2 1 | 3 4 2 5 | 118 88 | (+) 6991 | -0.004298 | | 2 1 2 1 | 3 4 2 5 | 118 88 | (-) 6991 | 0.004696 | | 2 1 2 1 | 1 5 2 5 | 116 89 | (+) 6759 | 0.004592 | | 2 1 2 1 | 2 8 2 5 | 117 92 | (+) 6878 | -0.007054 | | 3 1 3 1 | 2 1 2 4 | 137 64 | (+) 9380 | -0.005107 | | 3 1 3 1 | 2 1 2 4 | 137 64 | (-) 9380 | -0.005085 | | 3 1 3 1 | 5 1 2 4 | 140 64 | (-) 9794 | 0.005345 | | 3 1 3 1 | 2 2 2 4 | 137 65 | (+) 9381 | -0.007133 | | 3 1 3 1 | 2 2 2 4 | 137 65 | (-) 9381 | -0.017840 | | 3 1 3 1 | 2 3 2 4 | 137 66 | (-) 9382 | -0.005553 | | 3 1 3 1 | 2 4 2 4 | 137 67 | (-) 9383 | 0.005939 | | 3 1 3 1 | 2 5 2 4 | 137 68 | (+) 9384 | 0.004527 | | 3 1 3 1 | 1 1 2 5 | 136 85 | (+) 9265 | -0.010819 | | 3 1 3 1 | 1 1 2 5 | 136 85 | (-) 9265 | -0.017902 | | 3 1 3 1 | 2 1 2 5 | 137 85 | (-) 9401 | -0.010422 | | 3 1 3 1 | 4 1 2 5 | 139 85 | (-) 9676 | 0.005615 | | 3 1 3 1 | 1 2 2 5 | 136 86 | (-) 9266 | -0.010455 | | 3 1 3 1 | 2 2 2 5 | 137 86 | (+) 9402 | -0.006097 | | 3 1 3 1 | 2 2 2 5 | 137 86 | (-) 9402 | -0.008340 | | 3 1 3 1 | 3 2 2 5 | 138 86 | (+) 9539 | 0.005719 | | 3 1 3 1 | 3 2 2 5 | 138 86 | (-) 9539 | -0.009930 | | 3 1 3 1 | 4 2 2 5 | 139 86 | (-) 9677 | 0.004154 | | 3 1 3 1 | 7 2 2 5 | 142 86 | (-) 10097 | -0.005188 | | 3 1 3 1 | 1 3 2 5 | 136 87 | (-) 9267 | -0.007036 | | 3 1 3 1 | 3 3 2 5 | 138 87 | (-) 9540 | -0.005607 | | 3 1 3 1 | 3 4 2 5 | 138 88 | (+) 9541 | -0.004298 | | 3 1 3 1 | 3 4 2 5 | 138 88 | (-) 9541 | 0.004696 | | 3 1 3 1 | 1 5 2 5 | 136 89 | (+) 9269 | -0.004592 | | 3 1 3 1 | 2 8 2 5 | 137 92 | (+) 9408 | -0.007054 | | 2 2 2 2 | 2 1 2 2 | 117 116 | (-) 6902 | 0.010746 | | 3 2 3 2 | 2 1 2 2 | 137 116 | (-) 9432 | 0.006819 | | 3 2 3 2 | 1 2 2 2 | 136 117 | (-) 9297 | -0.006819 | | 3 2 3 2 | 2 2 2 2 | 137 117 | (+) 9433 | -0.005652 | | 3 2 3 2 | 3 2 2 2 | 138 117 | (+) 9570 | 0.006193 | | 3 2 3 2 | 2 3 2 2 | 137 118 | (+) 9434 | 0.006193 | | 3 3 3 3 | 2 1 2 2 | 137 136 | (-) 9452 | 0.010746 | | 2 2 1 1 | 2 2 5 4 | 42 32 | (-) 11478 | -0.004861 | | 2 2 1 1 | 5 2 5 4 | 45 32 | (-) 11607 | 0.004145 | | 2 2 1 1 | 2 1 5 5 | 42 41 | (-) 11487 | 0.005124 | | 2 2 1 1 | 3 2 5 5 | 43 42 | (-) 11530 | -0.004551 | | 1 2 2 1 | 2 2 2 4 | 73 32 | (-) 13245 | 0.010204 | | 1 2 2 1 | 5 2 2 4 | 76 32 | (-) 13467 | 0.015124 | | 1 2 2 1 | 3 1 2 5 | 74 41 | (-) 13327 | -0.004089 | | 1 2 2 1 | 1 2 2 5 | 72 42 | (-) 13183 | 0.005421 | | 1 2 2 1 | 2 2 2 5 | 73 42 | (-) 13255 | 0.004795 | | 1 2 2 1 | 5 2 2 5 | 76 42 | (-) 13477 | 0.006014 | | 1 2 2 1 | 6 2 2 5 | 77 42 | (-) 13553 | 0.004338 | | 1 2 2 1 | 8 2 2 5 | 79 42 | (-) 13708 | -0.005624 | | 1 2 2 1 | 12 2 2 5 | 83 42 | (-) 14030 | 0.007492 | | 1 2 2 1 | 1 3 2 5 | 72 43 | (-) 13184 | 0.005686 | | 4 2 3 1 | 1 2 2 4 | 97 32 | (+) 15273 | -0.004527 | | 4 2 3 1 | 1 2 2 4 | 97 32 | (-) 15273 | -0.015124 | | 4 2 3 1 | 1 1 2 5 | 97 41 | (+) 15282 | 0.004592 | | 4 2 3 1 | 1 2 2 5 | 97 42 | (-) 15283 | -0.006014 | | 4 2 3 1 | 3 2 2 5 | 99 42 | (-) 15478 | -0.007492 | | 1 1 2 2 | 2 1 2 2 | 73 72 | (-) 13285 | 0.004024 | | 1 1 2 2 | 5 1 2 2 | 76 72 | (-) 13507 | 0.006537 | | 1 1 2 2 | 5 2 2 2 | 76 73 | (-) 13508 | 0.006756 | | 4 1 3 2 | 1 1 2 2 | 97 72 | (-) 15313 | -0.006537 | | 4 1 3 2 | 1 2 2 2 | 97 73 | (-) 15314 | -0.006756 | | 4 1 3 2 | 3 5 2 2 | 99 76 | (+) 15512 | -0.008451 | | 4 1 3 2 | 1 12 2 2 | 97 83 | (+) 15324 | -0.008451 | | 3 3 1 1 | 2 2 5 4 | 42 32 | (-) 16528 | -0.004861 | | 3 3 1 1 | 5 2 5 4 | 45 32 | (-) 16657 | 0.004145 | | 3 3 1 1 | 2 1 5 5 | 42 41 | (-) 16537 | 0.005124 | | 3 3 1 1 | 3 2 5 5 | 43 42 | (-) 16580 | -0.004551 | | 4 3 2 1 | 1 2 2 4 | 55 32 | (+) 17152 | -0.004527 | | 4 3 2 1 | 1 2 2 4 | 55 32 | (-) 17152 | -0.015124 | | 4 3 2 1 | 1 1 2 5 | 55 41 | (+) 17161 | 0.004592 | | 4 3 2 1 | 1 2 2 5 | 55 42 | (-) 17162 | -0.006014 | | 4 3 2 1 | 3 2 2 5 | 57 42 | (-) 17273 | -0.007492 | | 1 3 3 1 | 2 2 2 4 | 81 32 | (-) 18907 | 0.010204 | | 1 3 3 1 | 5 2 2 4 | 84 32 | (-) 19153 | -0.015124 | | 1 3 3 1 | 3 1 2 5 | 82 41 | (-) 18997 | -0.004089 | | 1 3 3 1 | 1 2 2 5 | 80 42 | (-) 18837 | 0.005421 | | 1 3 3 1 | 2 2 2 5 | 81 42 | (-) 18917 | 0.004795 | | 1 3 3 1 | 5 2 2 5 | 84 42 | (-) 19163 | -0.006014 | | 1 3 3 1 | 6 2 2 5 | 85 42 | (-) 19247 | 0.004338 | | 1 3 3 1 | 8 2 2 5 | 87 42 | (-) 19418 | -0.005624 | | 1 3 3 1 | 12 2 2 5 | 91 42 | (-) 19772 | -0.007492 | | 1 3 3 1 | 1 3 2 5 | 80 43 | (-) 18838 | 0.005686 | | 1 4 3 2 | 1 1 2 2 | 80 55 | (-) 18850 | 0.006537 | | 1 4 3 2 | 2 1 2 2 | 81 55 | (-) 18930 | 0.006756 | | 1 1 3 3 | 2 1 2 2 | 81 80 | (-) 18955 | 0.004024 | | 1 1 3 3 | 5 1 2 2 | 84 80 | (-) 19201 | -0.006537 | | 1 1 3 3 | 5 2 2 2 | 84 81 | (-) 19202 | -0.006756 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9860 Printed all single excitations greater than 0.198988 Printed all double excitations greater than 0.004019 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= 0.564043 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.485922 13.222621 2 0.564044 15.348416 Converged root to diff. -0.000001 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -459.772235426376596 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.2226 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6782 % Double Excitation Contribution (+/-): 0.2635 % / 1.0584 % ||T1||/||T2|| : 8.6401 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 85 | | 0.854678 | | 1 1 | 2 5 | 86 | | -0.400368 | | 1 1 | 4 5 | 88 | | 0.246895 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 1 2 5 | 116 85 | (-) 6755 | -0.024626 | | 3 1 3 1 | 1 1 2 5 | 136 85 | (-) 9265 | -0.024626 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9762 Printed all single excitations greater than 0.198674 Printed all double excitations greater than 0.022994 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.3484 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2763 % Double Excitation Contribution (+/-): 0.2785 % / 0.4452 % ||T1||/||T2|| : 11.7126 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 2 | 116 | | 0.688272 | | 3 3 | 1 2 | 136 | | 0.688272 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 2 2 | 136 116 | (+) 9296 | -0.033011 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9739 Printed all single excitations greater than 0.199275 Printed all double excitations greater than 0.017014 Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.485922 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.485995 13.224603 Converged root to diff. -0.000073 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -459.850284107912842 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.2246 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6854 % Double Excitation Contribution (+/-): 0.2618 % / 1.0527 % ||T1||/||T2|| : 8.6643 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 85 | | 0.854757 | | 1 1 | 2 5 | 86 | | -0.400317 | | 1 1 | 4 5 | 88 | | 0.246883 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 1 2 5 | 116 85 | (-) 6755 | -0.024492 | | 3 1 3 1 | 1 1 2 5 | 136 85 | (-) 9265 | -0.024492 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9762 Printed all single excitations greater than 0.198681 Printed all double excitations greater than 0.022931 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 20600 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= 0.570321 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3585477001 9.7565792248 2 0.4719857694 12.8433861134 3 0.5680619725 15.4577525891 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -459.977731648131112 @@ 2 2 -459.864293578800527 @@ 2 3 -459.768217375711458 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.7566 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.4865 % Double Excitation Contribution : 4.5135 % ||T1||/||T2|| : 4.5995 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 2 | 72 | | 0.943526 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 21 2 5 | 11 105 | 10411 | -0.077362 | | 2 1 1 1 | 1 21 4 5 | 31 105 | 10431 | -0.059671 | | 1 1 2 1 | 9 20 1 5 | 59 104 | 10359 | -0.046857 | | 1 1 2 1 | 11 20 2 5 | 82 104 | 10382 | -0.044839 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9508 Printed all single excitations greater than 0.195434 Printed all double excitations greater than 0.042490 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.8434 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.8562 % Double Excitation Contribution : 4.1438 % ||T1||/||T2|| : 4.8096 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 2 2 | 73 | | 0.906341 | | 1 2 | 3 2 | 74 | | 0.262918 | +-----------------------------------------------------------------------------+ | 2 2 1 2 | 5 1 1 1 | 5 106 | 10505 | 0.048307 | | 1 2 2 2 | 6 1 1 1 | 56 106 | 10556 | -0.066255 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9473 Printed all single excitations greater than 0.195812 Printed all double excitations greater than 0.040713 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.4578 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.2023 % Double Excitation Contribution : 4.7977 % ||T1||/||T2|| : 4.4546 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 2 2 | 73 | | -0.275766 | | 1 2 | 3 2 | 74 | | 0.928875 | +-----------------------------------------------------------------------------+ | 2 2 1 2 | 1 3 1 1 | 1 108 | 10701 | -0.087756 | | 2 2 1 2 | 1 3 3 1 | 21 108 | 10721 | -0.056963 | | 1 2 2 2 | 21 2 1 1 | 71 107 | 10671 | 0.044114 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9756 Printed all single excitations greater than 0.195143 Printed all double excitations greater than 0.043807 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= 0.568062 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.358549 9.756610 2 0.471988 12.843436 3 0.568064 15.457794 Converged root to diff. -0.000002 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 3 -459.768215840569894 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.7566 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.4865 % Double Excitation Contribution : 4.5135 % ||T1||/||T2|| : 4.5995 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 2 | 72 | | 0.943528 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 21 2 5 | 11 105 | 10411 | -0.077362 | | 2 1 1 1 | 1 21 4 5 | 31 105 | 10431 | -0.059671 | | 1 1 2 1 | 9 20 1 5 | 59 104 | 10359 | -0.046857 | | 1 1 2 1 | 11 20 2 5 | 82 104 | 10382 | -0.044839 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9508 Printed all single excitations greater than 0.195434 Printed all double excitations greater than 0.042490 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.8434 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.8562 % Double Excitation Contribution : 4.1438 % ||T1||/||T2|| : 4.8096 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 2 2 | 73 | | 0.906343 | | 1 2 | 3 2 | 74 | | 0.262916 | +-----------------------------------------------------------------------------+ | 2 2 1 2 | 5 1 1 1 | 5 106 | 10505 | 0.048307 | | 1 2 2 2 | 6 1 1 1 | 56 106 | 10556 | -0.066255 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9473 Printed all single excitations greater than 0.195812 Printed all double excitations greater than 0.040713 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.4578 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.2023 % Double Excitation Contribution : 4.7977 % ||T1||/||T2|| : 4.4546 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 2 2 | 73 | | -0.275762 | | 1 2 | 3 2 | 74 | | 0.928876 | +-----------------------------------------------------------------------------+ | 2 2 1 2 | 1 3 1 1 | 1 108 | 10701 | -0.087756 | | 2 2 1 2 | 1 3 3 1 | 21 108 | 10721 | -0.056963 | | 1 2 2 2 | 21 2 1 1 | 71 107 | 10671 | 0.044114 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9756 Printed all single excitations greater than 0.195143 Printed all double excitations greater than 0.043807 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= 0.471988 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.358650 9.759360 2 0.472092 12.846273 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= 0.472092 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.358650 9.759358 2 0.472092 12.846271 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 -459.864187576706172 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.7594 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.5136 % Double Excitation Contribution : 4.4864 % ||T1||/||T2|| : 4.6140 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 2 | 72 | | 0.943711 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 21 2 5 | 11 105 | 10411 | -0.076998 | | 2 1 1 1 | 1 21 4 5 | 31 105 | 10431 | -0.059285 | | 1 1 2 1 | 9 20 1 5 | 59 104 | 10359 | -0.046736 | | 1 1 2 1 | 11 20 2 5 | 82 104 | 10382 | -0.044626 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9509 Printed all single excitations greater than 0.195462 Printed all double excitations greater than 0.042362 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.8463 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.8736 % Double Excitation Contribution : 4.1264 % ||T1||/||T2|| : 4.8202 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 2 2 | 73 | | 0.906452 | | 1 2 | 3 2 | 74 | | 0.262916 | +-----------------------------------------------------------------------------+ | 2 2 1 2 | 5 1 1 1 | 5 106 | 10505 | 0.048210 | | 1 2 2 2 | 6 1 1 1 | 56 106 | 10556 | -0.066030 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9473 Printed all single excitations greater than 0.195830 Printed all double excitations greater than 0.040627 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.358650 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.358765 9.762487 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.358765 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.358765 9.762485 Converged root to diff. 0.000000 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 1 -459.977514614650090 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.7625 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.5422 % Double Excitation Contribution : 4.4578 % ||T1||/||T2|| : 4.6296 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 2 | 72 | | 0.943891 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 21 2 5 | 11 105 | 10411 | -0.076614 | | 2 1 1 1 | 1 21 4 5 | 31 105 | 10431 | -0.058876 | | 1 1 2 1 | 9 20 1 5 | 59 104 | 10359 | -0.046608 | | 1 1 2 1 | 11 20 2 5 | 82 104 | 10382 | -0.044400 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9510 Printed all single excitations greater than 0.195491 Printed all double excitations greater than 0.042227 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 41100 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= 0.556288 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3408213814 9.2742215551 2 0.4391433517 11.9496984674 3 0.5546011314 15.0914644685 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -459.995457966864819 @@ 2 2 -459.897135996484280 @@ 2 3 -459.781678216871626 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.2742 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7741 % Double Excitation Contribution (+/-): 0.2532 % / 0.9727 % ||T1||/||T2|| : 8.9763 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 2 | 72 | | 0.920390 | | 1 2 | 2 2 | 73 | | -0.296221 | | 1 2 | 4 2 | 75 | | 0.214318 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 21 2 5 | 11 105 | (-) 10411 | 0.036046 | | 2 1 1 1 | 1 21 4 5 | 31 105 | (+) 10431 | -0.023233 | | 2 1 1 1 | 1 21 4 5 | 31 105 | (-) 10431 | 0.028112 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9917 Printed all single excitations greater than 0.198770 Printed all double excitations greater than 0.022144 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.9497 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9811 % Double Excitation Contribution (+/-): 0.1971 % / 0.8218 % ||T1||/||T2|| : 9.8562 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 2 | 72 | | 0.306122 | | 1 2 | 2 2 | 73 | | 0.869991 | | 1 2 | 3 2 | 74 | | 0.334154 | +-----------------------------------------------------------------------------+ | 1 2 2 2 | 6 1 1 1 | 56 106 | (-) 10556 | 0.022242 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9812 Printed all single excitations greater than 0.198978 Printed all double excitations greater than 0.020188 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.0915 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7319 % Double Excitation Contribution (+/-): 0.2429 % / 1.0251 % ||T1||/||T2|| : 8.8239 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 2 2 | 73 | | -0.338819 | | 1 2 | 3 2 | 74 | | 0.923970 | +-----------------------------------------------------------------------------+ | 2 2 1 2 | 1 3 1 1 | 1 108 | (-) 10701 | 0.030557 | | 2 2 1 2 | 1 3 3 1 | 21 108 | (-) 10721 | 0.029343 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9850 Printed all single excitations greater than 0.198728 Printed all double excitations greater than 0.022522 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= 0.554601 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.340821 9.274200 2 0.439143 11.949696 3 0.554601 15.091452 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 -459.781678661788533 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.2742 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7741 % Double Excitation Contribution (+/-): 0.2532 % / 0.9727 % ||T1||/||T2|| : 8.9763 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 2 | 72 | | 0.920393 | | 1 2 | 2 2 | 73 | | -0.296212 | | 1 2 | 4 2 | 75 | | 0.214317 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 21 2 5 | 11 105 | (-) 10411 | 0.036046 | | 2 1 1 1 | 1 21 4 5 | 31 105 | (+) 10431 | -0.023233 | | 2 1 1 1 | 1 21 4 5 | 31 105 | (-) 10431 | 0.028112 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9917 Printed all single excitations greater than 0.198770 Printed all double excitations greater than 0.022144 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.9497 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9811 % Double Excitation Contribution (+/-): 0.1971 % / 0.8218 % ||T1||/||T2|| : 9.8562 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 2 | 72 | | 0.306111 | | 1 2 | 2 2 | 73 | | 0.869994 | | 1 2 | 3 2 | 74 | | 0.334153 | +-----------------------------------------------------------------------------+ | 1 2 2 2 | 6 1 1 1 | 56 106 | (-) 10556 | 0.022242 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9812 Printed all single excitations greater than 0.198978 Printed all double excitations greater than 0.020188 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.0915 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7319 % Double Excitation Contribution (+/-): 0.2429 % / 1.0251 % ||T1||/||T2|| : 8.8239 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 2 2 | 73 | | -0.338817 | | 1 2 | 3 2 | 74 | | 0.923971 | +-----------------------------------------------------------------------------+ | 2 2 1 2 | 1 3 1 1 | 1 108 | (-) 10701 | 0.030557 | | 2 2 1 2 | 1 3 3 1 | 21 108 | (-) 10721 | 0.029344 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9850 Printed all single excitations greater than 0.198728 Printed all double excitations greater than 0.022522 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= 0.439143 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.340922 9.276962 2 0.439239 11.952294 Converged root to diff. -0.000095 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -459.897040599689035 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.2770 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7829 % Double Excitation Contribution (+/-): 0.2510 % / 0.9660 % ||T1||/||T2|| : 9.0092 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 2 | 72 | | 0.920496 | | 1 2 | 2 2 | 73 | | -0.296086 | | 1 2 | 4 2 | 75 | | 0.214270 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 21 2 5 | 11 105 | (-) 10411 | 0.035840 | | 2 1 1 1 | 1 21 4 5 | 31 105 | (+) 10431 | -0.023035 | | 2 1 1 1 | 1 21 4 5 | 31 105 | (-) 10431 | 0.027905 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9917 Printed all single excitations greater than 0.198779 Printed all double excitations greater than 0.022064 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.9523 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9871 % Double Excitation Contribution (+/-): 0.1957 % / 0.8173 % ||T1||/||T2|| : 9.8855 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 2 | 72 | | 0.306050 | | 1 2 | 2 2 | 73 | | 0.870044 | | 1 2 | 3 2 | 74 | | 0.334162 | +-----------------------------------------------------------------------------+ | 1 2 2 2 | 6 1 1 1 | 56 106 | (-) 10556 | 0.022152 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9812 Printed all single excitations greater than 0.198984 Printed all double excitations greater than 0.020129 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.340922 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.341006 9.279246 Converged root to diff. -0.000084 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 1 -459.995273330662940 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.2792 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7898 % Double Excitation Contribution (+/-): 0.2494 % / 0.9609 % ||T1||/||T2|| : 9.0349 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 2 | 72 | | 0.920567 | | 1 2 | 2 2 | 73 | | -0.296000 | | 1 2 | 4 2 | 75 | | 0.214250 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 21 2 5 | 11 105 | (-) 10411 | 0.035682 | | 2 1 1 1 | 1 21 4 5 | 31 105 | (+) 10431 | -0.022882 | | 2 1 1 1 | 1 21 4 5 | 31 105 | (-) 10431 | 0.027747 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9917 Printed all single excitations greater than 0.198786 Printed all double excitations greater than 0.022002 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 20600 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= 0.570321 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3585477001 9.7565792248 2 0.4719857694 12.8433861134 3 0.5680619725 15.4577525891 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -459.977731648131055 @@ 3 2 -459.864293578800527 @@ 3 3 -459.768217375711458 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.7566 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.4865 % Double Excitation Contribution : 4.5135 % ||T1||/||T2|| : 4.5995 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 2 | 80 | | 0.943526 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 9 1 2 2 | 19 116 | 11519 | -0.046857 | | 3 2 1 2 | 2 1 5 2 | 42 116 | 11542 | -0.044839 | | 1 2 3 2 | 13 1 1 2 | 71 116 | 11571 | -0.059671 | | 1 2 3 2 | 12 1 2 2 | 91 116 | 11591 | -0.077362 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9508 Printed all single excitations greater than 0.195434 Printed all double excitations greater than 0.042490 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.8434 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.8562 % Double Excitation Contribution : 4.1438 % ||T1||/||T2|| : 4.8096 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 2 2 | 81 | | 0.906341 | | 1 3 | 3 2 | 82 | | 0.262918 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 6 3 4 2 | 36 118 | 11736 | -0.066255 | | 1 2 3 2 | 7 2 1 2 | 65 117 | 11665 | 0.048307 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9473 Printed all single excitations greater than 0.195812 Printed all double excitations greater than 0.040713 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.4578 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.2023 % Double Excitation Contribution : 4.7977 % ||T1||/||T2|| : 4.4546 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 2 2 | 81 | | -0.275766 | | 1 3 | 3 2 | 82 | | 0.928875 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 1 4 4 2 | 31 119 | 11831 | 0.044114 | | 1 2 3 2 | 3 4 1 2 | 61 119 | 11861 | -0.056963 | | 1 2 3 2 | 2 4 2 2 | 81 119 | 11881 | -0.087756 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9756 Printed all single excitations greater than 0.195143 Printed all double excitations greater than 0.043807 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= 0.568062 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.358549 9.756610 2 0.471988 12.843436 3 0.568064 15.457794 Converged root to diff. -0.000002 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 3 -459.768215840569837 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.7566 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.4865 % Double Excitation Contribution : 4.5135 % ||T1||/||T2|| : 4.5995 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 2 | 80 | | 0.943528 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 9 1 2 2 | 19 116 | 11519 | -0.046857 | | 3 2 1 2 | 2 1 5 2 | 42 116 | 11542 | -0.044839 | | 1 2 3 2 | 13 1 1 2 | 71 116 | 11571 | -0.059671 | | 1 2 3 2 | 12 1 2 2 | 91 116 | 11591 | -0.077362 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9508 Printed all single excitations greater than 0.195434 Printed all double excitations greater than 0.042490 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.8434 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.8562 % Double Excitation Contribution : 4.1438 % ||T1||/||T2|| : 4.8096 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 2 2 | 81 | | 0.906343 | | 1 3 | 3 2 | 82 | | 0.262916 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 6 3 4 2 | 36 118 | 11736 | -0.066255 | | 1 2 3 2 | 7 2 1 2 | 65 117 | 11665 | 0.048307 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9473 Printed all single excitations greater than 0.195812 Printed all double excitations greater than 0.040713 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.4578 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.2023 % Double Excitation Contribution : 4.7977 % ||T1||/||T2|| : 4.4546 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 2 2 | 81 | | -0.275762 | | 1 3 | 3 2 | 82 | | 0.928876 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 1 4 4 2 | 31 119 | 11831 | 0.044114 | | 1 2 3 2 | 3 4 1 2 | 61 119 | 11861 | -0.056963 | | 1 2 3 2 | 2 4 2 2 | 81 119 | 11881 | -0.087756 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9756 Printed all single excitations greater than 0.195143 Printed all double excitations greater than 0.043807 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= 0.471988 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.358650 9.759360 2 0.472092 12.846273 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= 0.472092 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.358650 9.759358 2 0.472092 12.846271 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 -459.864187576706172 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.7594 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.5136 % Double Excitation Contribution : 4.4864 % ||T1||/||T2|| : 4.6140 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 2 | 80 | | 0.943711 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 9 1 2 2 | 19 116 | 11519 | -0.046736 | | 3 2 1 2 | 2 1 5 2 | 42 116 | 11542 | -0.044626 | | 1 2 3 2 | 13 1 1 2 | 71 116 | 11571 | -0.059285 | | 1 2 3 2 | 12 1 2 2 | 91 116 | 11591 | -0.076998 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9509 Printed all single excitations greater than 0.195462 Printed all double excitations greater than 0.042362 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.8463 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.8736 % Double Excitation Contribution : 4.1264 % ||T1||/||T2|| : 4.8202 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 2 2 | 81 | | 0.906452 | | 1 3 | 3 2 | 82 | | 0.262916 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 6 3 4 2 | 36 118 | 11736 | -0.066030 | | 1 2 3 2 | 7 2 1 2 | 65 117 | 11665 | 0.048210 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9473 Printed all single excitations greater than 0.195830 Printed all double excitations greater than 0.040627 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.358650 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.358765 9.762487 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.358765 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.358765 9.762485 Converged root to diff. 0.000000 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 1 -459.977514614650090 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.7625 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.5422 % Double Excitation Contribution : 4.4578 % ||T1||/||T2|| : 4.6296 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 2 | 80 | | 0.943891 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 9 1 2 2 | 19 116 | 11519 | -0.046608 | | 3 2 1 2 | 2 1 5 2 | 42 116 | 11542 | -0.044400 | | 1 2 3 2 | 13 1 1 2 | 71 116 | 11571 | -0.058876 | | 1 2 3 2 | 12 1 2 2 | 91 116 | 11591 | -0.076614 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9510 Printed all single excitations greater than 0.195491 Printed all double excitations greater than 0.042227 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 41100 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= 0.556288 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3408213814 9.2742215551 2 0.4391433517 11.9496984674 3 0.5546011314 15.0914644685 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -459.995457966864819 @@ 3 2 -459.897135996484280 @@ 3 3 -459.781678216871626 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.2742 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7741 % Double Excitation Contribution (+/-): 0.2532 % / 0.9727 % ||T1||/||T2|| : 8.9763 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 2 | 80 | | 0.920390 | | 1 3 | 2 2 | 81 | | -0.296221 | | 1 3 | 4 2 | 83 | | 0.214318 | +-----------------------------------------------------------------------------+ | 1 2 3 2 | 13 1 1 2 | 71 116 | (-) 11571 | 0.028112 | | 1 2 3 2 | 12 1 2 2 | 91 116 | (-) 11591 | 0.036046 | | 3 1 2 2 | 2 14 2 2 | 32 85 | (+) 19572 | 0.023233 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9917 Printed all single excitations greater than 0.198770 Printed all double excitations greater than 0.022144 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.9497 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9811 % Double Excitation Contribution (+/-): 0.1971 % / 0.8218 % ||T1||/||T2|| : 9.8562 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 2 | 80 | | 0.306122 | | 1 3 | 2 2 | 81 | | 0.869991 | | 1 3 | 3 2 | 82 | | 0.334154 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 6 3 4 2 | 36 118 | (-) 11736 | 0.022242 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9812 Printed all single excitations greater than 0.198978 Printed all double excitations greater than 0.020188 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.0915 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7319 % Double Excitation Contribution (+/-): 0.2429 % / 1.0251 % ||T1||/||T2|| : 8.8239 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 2 2 | 81 | | -0.338819 | | 1 3 | 3 2 | 82 | | 0.923970 | +-----------------------------------------------------------------------------+ | 1 2 3 2 | 3 4 1 2 | 61 119 | (-) 11861 | 0.029343 | | 1 2 3 2 | 2 4 2 2 | 81 119 | (-) 11881 | 0.030557 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9850 Printed all single excitations greater than 0.198728 Printed all double excitations greater than 0.022522 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= 0.554601 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.340821 9.274200 2 0.439143 11.949696 3 0.554601 15.091452 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 -459.781678661788533 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.2742 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7741 % Double Excitation Contribution (+/-): 0.2532 % / 0.9727 % ||T1||/||T2|| : 8.9763 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 2 | 80 | | 0.920393 | | 1 3 | 2 2 | 81 | | -0.296212 | | 1 3 | 4 2 | 83 | | 0.214317 | +-----------------------------------------------------------------------------+ | 1 2 3 2 | 13 1 1 2 | 71 116 | (-) 11571 | 0.028112 | | 1 2 3 2 | 12 1 2 2 | 91 116 | (-) 11591 | 0.036046 | | 3 1 2 2 | 2 14 2 2 | 32 85 | (+) 19572 | 0.023233 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9917 Printed all single excitations greater than 0.198770 Printed all double excitations greater than 0.022144 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.9497 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9811 % Double Excitation Contribution (+/-): 0.1971 % / 0.8218 % ||T1||/||T2|| : 9.8562 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 2 | 80 | | 0.306111 | | 1 3 | 2 2 | 81 | | 0.869994 | | 1 3 | 3 2 | 82 | | 0.334153 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 6 3 4 2 | 36 118 | (-) 11736 | 0.022242 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9812 Printed all single excitations greater than 0.198978 Printed all double excitations greater than 0.020188 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.0915 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7319 % Double Excitation Contribution (+/-): 0.2429 % / 1.0251 % ||T1||/||T2|| : 8.8239 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 2 2 | 81 | | -0.338817 | | 1 3 | 3 2 | 82 | | 0.923971 | +-----------------------------------------------------------------------------+ | 1 2 3 2 | 3 4 1 2 | 61 119 | (-) 11861 | 0.029344 | | 1 2 3 2 | 2 4 2 2 | 81 119 | (-) 11881 | 0.030557 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9850 Printed all single excitations greater than 0.198728 Printed all double excitations greater than 0.022522 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= 0.439143 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.340922 9.276962 2 0.439239 11.952294 Converged root to diff. -0.000095 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -459.897040599689035 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.2770 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7829 % Double Excitation Contribution (+/-): 0.2510 % / 0.9660 % ||T1||/||T2|| : 9.0092 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 2 | 80 | | 0.920496 | | 1 3 | 2 2 | 81 | | -0.296086 | | 1 3 | 4 2 | 83 | | 0.214270 | +-----------------------------------------------------------------------------+ | 1 2 3 2 | 13 1 1 2 | 71 116 | (-) 11571 | 0.027905 | | 1 2 3 2 | 12 1 2 2 | 91 116 | (-) 11591 | 0.035840 | | 3 1 2 2 | 2 14 2 2 | 32 85 | (+) 19572 | 0.023035 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9917 Printed all single excitations greater than 0.198779 Printed all double excitations greater than 0.022064 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.9523 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9871 % Double Excitation Contribution (+/-): 0.1957 % / 0.8173 % ||T1||/||T2|| : 9.8855 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 2 | 80 | | 0.306050 | | 1 3 | 2 2 | 81 | | 0.870044 | | 1 3 | 3 2 | 82 | | 0.334162 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 6 3 4 2 | 36 118 | (-) 11736 | 0.022152 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9812 Printed all single excitations greater than 0.198984 Printed all double excitations greater than 0.020129 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.340922 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.341006 9.279246 Converged root to diff. -0.000084 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 1 -459.995273330662940 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.2792 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7898 % Double Excitation Contribution (+/-): 0.2494 % / 0.9609 % ||T1||/||T2|| : 9.0349 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 2 | 80 | | 0.920567 | | 1 3 | 2 2 | 81 | | -0.296000 | | 1 3 | 4 2 | 83 | | 0.214250 | +-----------------------------------------------------------------------------+ | 1 2 3 2 | 13 1 1 2 | 71 116 | (-) 11571 | 0.027747 | | 1 2 3 2 | 12 1 2 2 | 91 116 | (-) 11591 | 0.035682 | | 3 1 2 2 | 2 14 2 2 | 32 85 | (+) 19572 | 0.022882 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9917 Printed all single excitations greater than 0.198786 Printed all double excitations greater than 0.022002 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 18760 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= 0.646589 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.6076719905 16.5355960074 2 0.6103702380 16.6090190556 3 0.6459759554 17.5778999124 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -459.728607357712406 @@ 4 2 -459.725909110257589 @@ 4 3 -459.690303392837791 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.5356 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.5163 % Double Excitation Contribution : 4.4837 % ||T1||/||T2|| : 4.6155 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 2 | 51 | | 0.689721 | | 3 2 | 1 2 | 31 | | 0.689721 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 6 12 1 4 | 26 75 | 14466 | -0.061054 | | 2 1 3 1 | 6 12 1 4 | 46 75 | 14486 | -0.052142 | | 4 2 1 2 | 2 9 2 2 | 6 124 | 17386 | -0.061054 | | 2 2 3 2 | 6 8 1 2 | 46 123 | 17366 | -0.052142 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9820 Printed all single excitations greater than 0.195465 Printed all double excitations greater than 0.042350 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.6090 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.7178 % Double Excitation Contribution : 4.2822 % ||T1||/||T2|| : 4.7278 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 2 | 51 | | 0.690206 | | 3 2 | 1 2 | 31 | | -0.690206 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 6 12 1 4 | 26 75 | 14466 | 0.049670 | | 2 1 3 1 | 6 12 1 4 | 46 75 | 14486 | 0.049670 | | 4 2 1 2 | 2 9 2 2 | 6 124 | 17386 | -0.049670 | | 2 2 3 2 | 6 8 1 2 | 46 123 | 17366 | -0.049670 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9811 Printed all single excitations greater than 0.195671 Printed all double excitations greater than 0.041387 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.5779 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.1157 % Double Excitation Contribution : 3.8843 % ||T1||/||T2|| : 4.9744 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 2 2 | 52 | | -0.691408 | | 3 2 | 2 2 | 32 | | 0.691408 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 4 4 | 32 31 | 3032 | 0.009595 | | 3 2 1 1 | 1 2 4 4 | 31 32 | 3131 | -0.009595 | | 3 2 1 1 | 2 2 5 4 | 42 32 | 3142 | -0.010813 | | 3 2 1 1 | 2 2 4 5 | 32 42 | 4132 | 0.010813 | | 3 2 1 1 | 3 2 5 5 | 43 42 | 4143 | -0.009124 | | 3 2 1 1 | 2 3 5 5 | 42 43 | 4242 | 0.009124 | | 1 2 3 1 | 14 2 1 4 | 72 32 | 3172 | -0.009606 | | 1 2 3 1 | 15 2 1 4 | 73 32 | 3173 | 0.020138 | | 1 2 3 1 | 17 2 1 4 | 75 32 | 3175 | -0.012432 | | 1 2 3 1 | 18 2 1 4 | 76 32 | 3176 | 0.039296 | | 1 2 3 1 | 19 2 1 4 | 77 32 | 3177 | 0.011841 | | 1 2 3 1 | 2 2 2 4 | 81 32 | 3181 | -0.009694 | | 1 2 3 1 | 18 2 2 4 | 97 32 | 3197 | -0.039296 | | 1 2 3 1 | 19 2 2 4 | 98 32 | 3198 | 0.009694 | | 1 2 3 1 | 15 2 1 5 | 73 42 | 4173 | 0.013790 | | 1 2 3 1 | 18 2 1 5 | 76 42 | 4176 | 0.021286 | | 1 2 3 1 | 4 2 2 5 | 83 42 | 4183 | 0.019606 | | 1 2 3 1 | 18 2 2 5 | 97 42 | 4197 | -0.021286 | | 1 2 3 1 | 20 2 2 5 | 99 42 | 4199 | -0.019606 | | 3 1 1 2 | 2 5 4 1 | 32 55 | 5432 | 0.039296 | | 3 1 1 2 | 2 5 5 1 | 42 55 | 5442 | 0.021286 | | 3 1 1 2 | 2 6 4 1 | 32 56 | 5532 | -0.009694 | | 3 1 1 2 | 2 7 5 1 | 42 57 | 5642 | 0.019606 | | 3 1 1 2 | 2 9 4 2 | 32 80 | 7932 | 0.009606 | | 3 1 1 2 | 2 10 4 2 | 32 81 | 8032 | -0.020138 | | 3 1 1 2 | 2 10 5 2 | 42 81 | 8042 | -0.013790 | | 3 1 1 2 | 2 12 4 2 | 32 83 | 8232 | 0.012432 | | 3 1 1 2 | 2 13 4 2 | 32 84 | 8332 | 0.039296 | | 3 1 1 2 | 2 13 5 2 | 42 84 | 8342 | 0.021286 | | 3 1 1 2 | 2 14 4 2 | 32 85 | 8432 | -0.011841 | | 3 1 1 2 | 2 18 4 2 | 32 89 | 8832 | -0.009694 | | 3 1 1 2 | 2 20 5 2 | 42 91 | 9042 | 0.019606 | | 1 1 3 2 | 14 5 1 1 | 72 55 | 5472 | -0.009875 | | 1 1 3 2 | 15 5 1 1 | 73 55 | 5473 | 0.013746 | | 1 1 3 2 | 16 5 1 1 | 74 55 | 5474 | 0.010803 | | 1 1 3 2 | 17 5 1 1 | 75 55 | 5475 | -0.008841 | | 1 1 3 2 | 19 5 1 1 | 77 55 | 5477 | -0.008168 | | 1 1 3 2 | 21 5 1 1 | 79 55 | 5479 | 0.016267 | | 1 1 3 2 | 18 9 1 2 | 76 80 | 7976 | -0.009875 | | 1 1 3 2 | 18 9 2 2 | 97 80 | 7997 | 0.009875 | | 1 1 3 2 | 18 10 1 2 | 76 81 | 8076 | 0.013746 | | 1 1 3 2 | 18 10 2 2 | 97 81 | 8097 | -0.013746 | | 1 1 3 2 | 18 11 1 2 | 76 82 | 8176 | 0.010803 | | 1 1 3 2 | 18 11 2 2 | 97 82 | 8197 | -0.010803 | | 1 1 3 2 | 18 12 1 2 | 76 83 | 8276 | -0.008841 | | 1 1 3 2 | 18 12 2 2 | 97 83 | 8297 | 0.008841 | | 1 1 3 2 | 14 13 1 2 | 72 84 | 8372 | -0.009875 | | 1 1 3 2 | 15 13 1 2 | 73 84 | 8373 | 0.013746 | | 1 1 3 2 | 16 13 1 2 | 74 84 | 8374 | 0.010803 | | 1 1 3 2 | 17 13 1 2 | 75 84 | 8375 | -0.008841 | | 1 1 3 2 | 19 13 1 2 | 77 84 | 8377 | -0.008168 | | 1 1 3 2 | 21 13 1 2 | 79 84 | 8379 | 0.016267 | | 1 1 3 2 | 18 14 1 2 | 76 85 | 8476 | -0.008168 | | 1 1 3 2 | 18 14 2 2 | 97 85 | 8497 | 0.008168 | | 1 1 3 2 | 18 16 1 2 | 76 87 | 8676 | 0.016267 | | 1 1 3 2 | 18 16 2 2 | 97 87 | 8697 | -0.016267 | | 4 1 1 1 | 1 11 5 2 | 17 32 | 11877 | -0.026515 | | 4 1 1 1 | 2 14 1 4 | 2 77 | 14562 | -0.014267 | | 4 1 1 1 | 3 14 1 4 | 3 77 | 14563 | 0.026515 | | 4 1 1 1 | 3 15 3 4 | 11 78 | 14631 | -0.009674 | | 4 1 1 1 | 4 15 3 4 | 12 78 | 14632 | -0.009847 | | 4 1 1 1 | 4 15 4 4 | 16 78 | 14636 | -0.017524 | | 4 1 1 1 | 1 17 5 4 | 17 80 | 14757 | 0.012605 | | 4 1 1 1 | 2 1 2 5 | 6 85 | 15046 | -0.007950 | | 4 1 1 1 | 1 6 5 5 | 17 90 | 15357 | 0.012222 | | 3 1 2 1 | 7 20 2 2 | 37 41 | 12437 | 0.016331 | | 3 1 2 1 | 7 4 1 3 | 27 46 | 12727 | 0.012461 | | 3 1 2 1 | 7 12 1 4 | 27 75 | 14467 | 0.015996 | | 3 1 2 1 | 4 14 1 4 | 24 77 | 14584 | 0.016331 | | 3 1 2 1 | 5 14 1 4 | 25 77 | 14585 | 0.010430 | | 3 1 2 1 | 1 14 2 4 | 31 77 | 14591 | 0.012461 | | 3 1 2 1 | 7 17 2 4 | 37 80 | 14777 | 0.021904 | | 3 1 2 1 | 6 1 1 5 | 26 85 | 15066 | -0.009957 | | 3 1 2 1 | 2 3 2 5 | 32 87 | 15192 | 0.017524 | | 3 1 2 1 | 6 5 1 5 | 26 89 | 15306 | 0.008307 | | 2 1 3 1 | 7 10 2 2 | 57 31 | 11857 | 0.026515 | | 2 1 3 1 | 7 20 2 2 | 57 41 | 12457 | -0.016331 | | 2 1 3 1 | 7 4 1 3 | 47 46 | 12747 | -0.012461 | | 2 1 3 1 | 9 13 2 4 | 59 76 | 14559 | -0.011017 | | 2 1 3 1 | 10 13 2 4 | 60 76 | 14560 | 0.017951 | | 2 1 3 1 | 1 14 2 4 | 51 77 | 14611 | -0.027278 | | 2 1 3 1 | 2 14 2 4 | 52 77 | 14612 | -0.009847 | | 2 1 3 1 | 3 14 2 4 | 53 77 | 14613 | 0.015933 | | 2 1 3 1 | 6 14 2 4 | 56 77 | 14616 | 0.017524 | | 2 1 3 1 | 7 14 2 4 | 57 77 | 14617 | 0.011092 | | 2 1 3 1 | 5 16 1 4 | 45 79 | 14725 | -0.012667 | | 2 1 3 1 | 6 16 1 4 | 46 79 | 14726 | 0.016926 | | 2 1 3 1 | 7 16 1 4 | 47 79 | 14727 | 0.010875 | | 2 1 3 1 | 8 16 1 4 | 48 79 | 14728 | -0.015345 | | 2 1 3 1 | 2 3 2 5 | 52 87 | 15212 | -0.017524 | | 4 2 1 2 | 3 9 2 2 | 7 124 | 17387 | -0.015996 | | 4 2 1 2 | 3 10 5 2 | 19 125 | 17459 | 0.011017 | | 4 2 1 2 | 4 10 5 2 | 20 125 | 17460 | -0.017951 | | 3 2 2 2 | 2 10 1 2 | 22 125 | 17462 | 0.014267 | | 3 2 2 2 | 3 10 1 2 | 23 125 | 17463 | 0.026515 | | 2 2 3 2 | 4 10 1 2 | 44 125 | 17484 | 0.016331 | | 2 2 3 2 | 5 10 1 2 | 45 125 | 17485 | -0.010430 | | 2 2 3 2 | 1 10 2 2 | 51 125 | 17491 | 0.012461 | | 4 3 1 3 | 3 1 3 1 | 11 126 | 17511 | 0.009674 | | 4 3 1 3 | 4 1 3 1 | 12 126 | 17512 | 0.009847 | | 4 3 1 3 | 4 1 4 1 | 16 126 | 17516 | 0.017524 | | 4 3 1 3 | 1 3 2 1 | 5 128 | 17625 | 0.012667 | | 4 3 1 3 | 2 3 2 1 | 6 128 | 17626 | -0.016926 | | 4 3 1 3 | 3 3 2 1 | 7 128 | 17627 | -0.010875 | | 4 3 1 3 | 4 3 2 1 | 8 128 | 17628 | 0.015345 | | 4 3 1 3 | 4 1 3 2 | 12 136 | 18112 | -0.017524 | | 4 3 1 3 | 1 3 5 2 | 17 138 | 18237 | -0.012222 | | 3 3 2 3 | 1 1 2 1 | 31 126 | 17531 | 0.027278 | | 3 3 2 3 | 2 1 2 1 | 32 126 | 17532 | 0.009847 | | 3 3 2 3 | 3 1 2 1 | 33 126 | 17533 | -0.015933 | | 3 3 2 3 | 6 1 2 1 | 36 126 | 17536 | -0.017524 | | 3 3 2 3 | 7 1 2 1 | 37 126 | 17537 | -0.011092 | | 3 3 2 3 | 7 3 2 1 | 37 128 | 17657 | -0.021904 | | 3 3 2 3 | 6 8 1 1 | 26 133 | 17946 | 0.009957 | | 2 3 3 3 | 7 3 2 1 | 57 128 | 17677 | -0.012605 | | 2 3 3 3 | 6 8 1 1 | 46 133 | 17966 | 0.007950 | | 2 3 3 3 | 2 10 2 1 | 52 135 | 18092 | 0.017524 | | 2 3 3 3 | 6 2 1 2 | 46 137 | 18206 | -0.008307 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9936 Printed all single excitations greater than 0.196077 Printed all double excitations greater than 0.007883 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= 0.645976 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.607673 16.535611 2 0.610371 16.609031 3 0.645976 17.577913 Converged root to diff. -0.000000 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -459.690302896485946 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.5356 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.5163 % Double Excitation Contribution : 4.4837 % ||T1||/||T2|| : 4.6155 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 2 | 51 | | 0.689721 | | 3 2 | 1 2 | 31 | | 0.689721 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 6 12 1 4 | 26 75 | 14466 | -0.061054 | | 2 1 3 1 | 6 12 1 4 | 46 75 | 14486 | -0.052142 | | 4 2 1 2 | 2 9 2 2 | 6 124 | 17386 | -0.061054 | | 2 2 3 2 | 6 8 1 2 | 46 123 | 17366 | -0.052142 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9820 Printed all single excitations greater than 0.195465 Printed all double excitations greater than 0.042350 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.6090 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.7178 % Double Excitation Contribution : 4.2822 % ||T1||/||T2|| : 4.7278 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 2 | 51 | | 0.690206 | | 3 2 | 1 2 | 31 | | -0.690206 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 6 12 1 4 | 26 75 | 14466 | 0.049670 | | 2 1 3 1 | 6 12 1 4 | 46 75 | 14486 | 0.049670 | | 4 2 1 2 | 2 9 2 2 | 6 124 | 17386 | -0.049670 | | 2 2 3 2 | 6 8 1 2 | 46 123 | 17366 | -0.049670 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9811 Printed all single excitations greater than 0.195671 Printed all double excitations greater than 0.041387 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.5779 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.1157 % Double Excitation Contribution : 3.8843 % ||T1||/||T2|| : 4.9744 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 2 2 | 52 | | -0.691408 | | 3 2 | 2 2 | 32 | | 0.691408 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 4 4 | 32 31 | 3032 | 0.009595 | | 3 2 1 1 | 1 2 4 4 | 31 32 | 3131 | -0.009595 | | 3 2 1 1 | 2 2 5 4 | 42 32 | 3142 | -0.010813 | | 3 2 1 1 | 2 2 4 5 | 32 42 | 4132 | 0.010813 | | 3 2 1 1 | 3 2 5 5 | 43 42 | 4143 | -0.009124 | | 3 2 1 1 | 2 3 5 5 | 42 43 | 4242 | 0.009124 | | 1 2 3 1 | 14 2 1 4 | 72 32 | 3172 | -0.009606 | | 1 2 3 1 | 15 2 1 4 | 73 32 | 3173 | 0.020138 | | 1 2 3 1 | 17 2 1 4 | 75 32 | 3175 | -0.012432 | | 1 2 3 1 | 18 2 1 4 | 76 32 | 3176 | 0.039296 | | 1 2 3 1 | 19 2 1 4 | 77 32 | 3177 | 0.011841 | | 1 2 3 1 | 2 2 2 4 | 81 32 | 3181 | -0.009694 | | 1 2 3 1 | 18 2 2 4 | 97 32 | 3197 | -0.039296 | | 1 2 3 1 | 19 2 2 4 | 98 32 | 3198 | 0.009694 | | 1 2 3 1 | 15 2 1 5 | 73 42 | 4173 | 0.013790 | | 1 2 3 1 | 18 2 1 5 | 76 42 | 4176 | 0.021286 | | 1 2 3 1 | 4 2 2 5 | 83 42 | 4183 | 0.019606 | | 1 2 3 1 | 18 2 2 5 | 97 42 | 4197 | -0.021286 | | 1 2 3 1 | 20 2 2 5 | 99 42 | 4199 | -0.019606 | | 3 1 1 2 | 2 5 4 1 | 32 55 | 5432 | 0.039296 | | 3 1 1 2 | 2 5 5 1 | 42 55 | 5442 | 0.021286 | | 3 1 1 2 | 2 6 4 1 | 32 56 | 5532 | -0.009694 | | 3 1 1 2 | 2 7 5 1 | 42 57 | 5642 | 0.019606 | | 3 1 1 2 | 2 9 4 2 | 32 80 | 7932 | 0.009606 | | 3 1 1 2 | 2 10 4 2 | 32 81 | 8032 | -0.020138 | | 3 1 1 2 | 2 10 5 2 | 42 81 | 8042 | -0.013790 | | 3 1 1 2 | 2 12 4 2 | 32 83 | 8232 | 0.012432 | | 3 1 1 2 | 2 13 4 2 | 32 84 | 8332 | 0.039296 | | 3 1 1 2 | 2 13 5 2 | 42 84 | 8342 | 0.021286 | | 3 1 1 2 | 2 14 4 2 | 32 85 | 8432 | -0.011841 | | 3 1 1 2 | 2 18 4 2 | 32 89 | 8832 | -0.009694 | | 3 1 1 2 | 2 20 5 2 | 42 91 | 9042 | 0.019606 | | 1 1 3 2 | 14 5 1 1 | 72 55 | 5472 | -0.009875 | | 1 1 3 2 | 15 5 1 1 | 73 55 | 5473 | 0.013746 | | 1 1 3 2 | 16 5 1 1 | 74 55 | 5474 | 0.010803 | | 1 1 3 2 | 17 5 1 1 | 75 55 | 5475 | -0.008841 | | 1 1 3 2 | 19 5 1 1 | 77 55 | 5477 | -0.008168 | | 1 1 3 2 | 21 5 1 1 | 79 55 | 5479 | 0.016267 | | 1 1 3 2 | 18 9 1 2 | 76 80 | 7976 | -0.009875 | | 1 1 3 2 | 18 9 2 2 | 97 80 | 7997 | 0.009875 | | 1 1 3 2 | 18 10 1 2 | 76 81 | 8076 | 0.013746 | | 1 1 3 2 | 18 10 2 2 | 97 81 | 8097 | -0.013746 | | 1 1 3 2 | 18 11 1 2 | 76 82 | 8176 | 0.010803 | | 1 1 3 2 | 18 11 2 2 | 97 82 | 8197 | -0.010803 | | 1 1 3 2 | 18 12 1 2 | 76 83 | 8276 | -0.008841 | | 1 1 3 2 | 18 12 2 2 | 97 83 | 8297 | 0.008841 | | 1 1 3 2 | 14 13 1 2 | 72 84 | 8372 | -0.009875 | | 1 1 3 2 | 15 13 1 2 | 73 84 | 8373 | 0.013746 | | 1 1 3 2 | 16 13 1 2 | 74 84 | 8374 | 0.010803 | | 1 1 3 2 | 17 13 1 2 | 75 84 | 8375 | -0.008841 | | 1 1 3 2 | 19 13 1 2 | 77 84 | 8377 | -0.008168 | | 1 1 3 2 | 21 13 1 2 | 79 84 | 8379 | 0.016267 | | 1 1 3 2 | 18 14 1 2 | 76 85 | 8476 | -0.008168 | | 1 1 3 2 | 18 14 2 2 | 97 85 | 8497 | 0.008168 | | 1 1 3 2 | 18 16 1 2 | 76 87 | 8676 | 0.016267 | | 1 1 3 2 | 18 16 2 2 | 97 87 | 8697 | -0.016267 | | 4 1 1 1 | 1 11 5 2 | 17 32 | 11877 | -0.026515 | | 4 1 1 1 | 2 14 1 4 | 2 77 | 14562 | -0.014267 | | 4 1 1 1 | 3 14 1 4 | 3 77 | 14563 | 0.026515 | | 4 1 1 1 | 3 15 3 4 | 11 78 | 14631 | -0.009674 | | 4 1 1 1 | 4 15 3 4 | 12 78 | 14632 | -0.009847 | | 4 1 1 1 | 4 15 4 4 | 16 78 | 14636 | -0.017524 | | 4 1 1 1 | 1 17 5 4 | 17 80 | 14757 | 0.012605 | | 4 1 1 1 | 2 1 2 5 | 6 85 | 15046 | -0.007950 | | 4 1 1 1 | 1 6 5 5 | 17 90 | 15357 | 0.012222 | | 3 1 2 1 | 7 20 2 2 | 37 41 | 12437 | 0.016331 | | 3 1 2 1 | 7 4 1 3 | 27 46 | 12727 | 0.012461 | | 3 1 2 1 | 7 12 1 4 | 27 75 | 14467 | 0.015996 | | 3 1 2 1 | 4 14 1 4 | 24 77 | 14584 | 0.016331 | | 3 1 2 1 | 5 14 1 4 | 25 77 | 14585 | 0.010430 | | 3 1 2 1 | 1 14 2 4 | 31 77 | 14591 | 0.012461 | | 3 1 2 1 | 7 17 2 4 | 37 80 | 14777 | 0.021904 | | 3 1 2 1 | 6 1 1 5 | 26 85 | 15066 | -0.009957 | | 3 1 2 1 | 2 3 2 5 | 32 87 | 15192 | 0.017524 | | 3 1 2 1 | 6 5 1 5 | 26 89 | 15306 | 0.008307 | | 2 1 3 1 | 7 10 2 2 | 57 31 | 11857 | 0.026515 | | 2 1 3 1 | 7 20 2 2 | 57 41 | 12457 | -0.016331 | | 2 1 3 1 | 7 4 1 3 | 47 46 | 12747 | -0.012461 | | 2 1 3 1 | 9 13 2 4 | 59 76 | 14559 | -0.011017 | | 2 1 3 1 | 10 13 2 4 | 60 76 | 14560 | 0.017951 | | 2 1 3 1 | 1 14 2 4 | 51 77 | 14611 | -0.027278 | | 2 1 3 1 | 2 14 2 4 | 52 77 | 14612 | -0.009847 | | 2 1 3 1 | 3 14 2 4 | 53 77 | 14613 | 0.015933 | | 2 1 3 1 | 6 14 2 4 | 56 77 | 14616 | 0.017524 | | 2 1 3 1 | 7 14 2 4 | 57 77 | 14617 | 0.011092 | | 2 1 3 1 | 5 16 1 4 | 45 79 | 14725 | -0.012667 | | 2 1 3 1 | 6 16 1 4 | 46 79 | 14726 | 0.016926 | | 2 1 3 1 | 7 16 1 4 | 47 79 | 14727 | 0.010875 | | 2 1 3 1 | 8 16 1 4 | 48 79 | 14728 | -0.015345 | | 2 1 3 1 | 2 3 2 5 | 52 87 | 15212 | -0.017524 | | 4 2 1 2 | 3 9 2 2 | 7 124 | 17387 | -0.015996 | | 4 2 1 2 | 3 10 5 2 | 19 125 | 17459 | 0.011017 | | 4 2 1 2 | 4 10 5 2 | 20 125 | 17460 | -0.017951 | | 3 2 2 2 | 2 10 1 2 | 22 125 | 17462 | 0.014267 | | 3 2 2 2 | 3 10 1 2 | 23 125 | 17463 | 0.026515 | | 2 2 3 2 | 4 10 1 2 | 44 125 | 17484 | 0.016331 | | 2 2 3 2 | 5 10 1 2 | 45 125 | 17485 | -0.010430 | | 2 2 3 2 | 1 10 2 2 | 51 125 | 17491 | 0.012461 | | 4 3 1 3 | 3 1 3 1 | 11 126 | 17511 | 0.009674 | | 4 3 1 3 | 4 1 3 1 | 12 126 | 17512 | 0.009847 | | 4 3 1 3 | 4 1 4 1 | 16 126 | 17516 | 0.017524 | | 4 3 1 3 | 1 3 2 1 | 5 128 | 17625 | 0.012667 | | 4 3 1 3 | 2 3 2 1 | 6 128 | 17626 | -0.016926 | | 4 3 1 3 | 3 3 2 1 | 7 128 | 17627 | -0.010875 | | 4 3 1 3 | 4 3 2 1 | 8 128 | 17628 | 0.015345 | | 4 3 1 3 | 4 1 3 2 | 12 136 | 18112 | -0.017524 | | 4 3 1 3 | 1 3 5 2 | 17 138 | 18237 | -0.012222 | | 3 3 2 3 | 1 1 2 1 | 31 126 | 17531 | 0.027278 | | 3 3 2 3 | 2 1 2 1 | 32 126 | 17532 | 0.009847 | | 3 3 2 3 | 3 1 2 1 | 33 126 | 17533 | -0.015933 | | 3 3 2 3 | 6 1 2 1 | 36 126 | 17536 | -0.017524 | | 3 3 2 3 | 7 1 2 1 | 37 126 | 17537 | -0.011092 | | 3 3 2 3 | 7 3 2 1 | 37 128 | 17657 | -0.021904 | | 3 3 2 3 | 6 8 1 1 | 26 133 | 17946 | 0.009957 | | 2 3 3 3 | 7 3 2 1 | 57 128 | 17677 | -0.012605 | | 2 3 3 3 | 6 8 1 1 | 46 133 | 17966 | 0.007950 | | 2 3 3 3 | 2 10 2 1 | 52 135 | 18092 | 0.017524 | | 2 3 3 3 | 6 2 1 2 | 46 137 | 18206 | -0.008307 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9936 Printed all single excitations greater than 0.196077 Printed all double excitations greater than 0.007883 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= 0.610371 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.607715 16.536757 2 0.610407 16.610013 Converged root to diff. -0.000036 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -459.725872576867403 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.5368 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.5252 % Double Excitation Contribution : 4.4748 % ||T1||/||T2|| : 4.6203 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 2 | 51 | | 0.689753 | | 3 2 | 1 2 | 31 | | 0.689753 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 6 12 1 4 | 26 75 | 14466 | -0.060997 | | 2 1 3 1 | 6 12 1 4 | 46 75 | 14486 | -0.052065 | | 4 2 1 2 | 2 9 2 2 | 6 124 | 17386 | -0.060997 | | 2 2 3 2 | 6 8 1 2 | 46 123 | 17366 | -0.052065 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9820 Printed all single excitations greater than 0.195474 Printed all double excitations greater than 0.042307 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.6100 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.7247 % Double Excitation Contribution : 4.2753 % ||T1||/||T2|| : 4.7318 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 2 | 51 | | 0.690231 | | 3 2 | 1 2 | 31 | | -0.690231 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 6 12 1 4 | 26 75 | 14466 | 0.049611 | | 2 1 3 1 | 6 12 1 4 | 46 75 | 14486 | 0.049611 | | 4 2 1 2 | 2 9 2 2 | 6 124 | 17386 | -0.049611 | | 2 2 3 2 | 6 8 1 2 | 46 123 | 17366 | -0.049611 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9812 Printed all single excitations greater than 0.195678 Printed all double excitations greater than 0.041354 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.607715 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.607717 16.536820 Converged root to diff. -0.000002 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -459.728562369890142 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.5368 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.5252 % Double Excitation Contribution : 4.4748 % ||T1||/||T2|| : 4.6203 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 2 | 51 | | 0.689753 | | 3 2 | 1 2 | 31 | | 0.689753 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 6 12 1 4 | 26 75 | 14466 | -0.060997 | | 2 1 3 1 | 6 12 1 4 | 46 75 | 14486 | -0.052065 | | 4 2 1 2 | 2 9 2 2 | 6 124 | 17386 | -0.060997 | | 2 2 3 2 | 6 8 1 2 | 46 123 | 17366 | -0.052065 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9820 Printed all single excitations greater than 0.195474 Printed all double excitations greater than 0.042307 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 37460 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= 0.618701 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5905844204 16.0706195708 2 0.6117449434 16.6464266941 3 0.6185986622 16.8329258686 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -459.745694927865259 @@ 4 2 -459.724534404795861 @@ 4 3 -459.717680686033759 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.0706 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9551 % Double Excitation Contribution (+/-): 0.1833 % / 0.8616 % ||T1||/||T2|| : 9.7314 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 2 | 51 | | 0.700725 | | 3 2 | 1 2 | 31 | | 0.700725 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 6 12 1 4 | 26 75 | (-) 14466 | 0.023308 | | 4 2 1 2 | 2 9 2 2 | 6 124 | (-) 17386 | 0.023308 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9915 Printed all single excitations greater than 0.198952 Printed all double excitations greater than 0.020444 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.6464 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6781 % Double Excitation Contribution (+/-): 0.2040 % / 1.1179 % ||T1||/||T2|| : 8.6400 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 2 | 51 | | 0.700910 | | 3 2 | 1 2 | 31 | | -0.700910 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 6 12 1 4 | 26 75 | (-) 14466 | -0.029265 | | 4 2 1 2 | 2 9 2 2 | 6 124 | (-) 17386 | 0.029265 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9921 Printed all single excitations greater than 0.198674 Printed all double excitations greater than 0.022995 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.8329 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1591 % Double Excitation Contribution (+/-): 0.1349 % / 0.7060 % ||T1||/||T2|| : 10.8590 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 2 2 | 52 | | 0.698761 | | 3 2 | 2 2 | 32 | | 0.698761 | +-----------------------------------------------------------------------------+ | 1 2 3 1 | 18 2 2 4 | 97 32 | (-) 3197 | 0.019863 | | 3 1 1 2 | 2 5 4 1 | 32 55 | (-) 5432 | -0.019863 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9886 Printed all single excitations greater than 0.199157 Printed all double excitations greater than 0.018340 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= 0.618599 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.590584 16.070620 2 0.611745 16.646427 3 0.618599 16.832927 Converged root to diff. -0.000000 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -459.717680651317323 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.0706 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9551 % Double Excitation Contribution (+/-): 0.1833 % / 0.8616 % ||T1||/||T2|| : 9.7314 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 2 | 51 | | 0.700725 | | 3 2 | 1 2 | 31 | | 0.700725 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 6 12 1 4 | 26 75 | (-) 14466 | 0.023308 | | 4 2 1 2 | 2 9 2 2 | 6 124 | (-) 17386 | 0.023308 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9915 Printed all single excitations greater than 0.198952 Printed all double excitations greater than 0.020444 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.6464 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6781 % Double Excitation Contribution (+/-): 0.2040 % / 1.1179 % ||T1||/||T2|| : 8.6400 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 2 | 51 | | 0.700910 | | 3 2 | 1 2 | 31 | | -0.700910 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 6 12 1 4 | 26 75 | (-) 14466 | -0.029265 | | 4 2 1 2 | 2 9 2 2 | 6 124 | (-) 17386 | 0.029265 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9921 Printed all single excitations greater than 0.198674 Printed all double excitations greater than 0.022995 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.8329 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1591 % Double Excitation Contribution (+/-): 0.1349 % / 0.7060 % ||T1||/||T2|| : 10.8590 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 2 2 | 52 | | 0.698761 | | 3 2 | 2 2 | 32 | | 0.698761 | +-----------------------------------------------------------------------------+ | 1 2 3 1 | 18 2 2 4 | 97 32 | (-) 3197 | 0.019863 | | 3 1 1 2 | 2 5 4 1 | 32 55 | (-) 5432 | -0.019863 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9886 Printed all single excitations greater than 0.199157 Printed all double excitations greater than 0.018340 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= 0.611745 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.590585 16.070631 2 0.611745 16.646426 Converged root to diff. 0.000000 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -459.724534429458913 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.0706 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9551 % Double Excitation Contribution (+/-): 0.1833 % / 0.8616 % ||T1||/||T2|| : 9.7314 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 2 | 51 | | 0.700725 | | 3 2 | 1 2 | 31 | | 0.700725 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 6 12 1 4 | 26 75 | (-) 14466 | 0.023308 | | 4 2 1 2 | 2 9 2 2 | 6 124 | (-) 17386 | 0.023308 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9915 Printed all single excitations greater than 0.198952 Printed all double excitations greater than 0.020444 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.6464 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6781 % Double Excitation Contribution (+/-): 0.2040 % / 1.1179 % ||T1||/||T2|| : 8.6400 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 2 | 51 | | 0.700910 | | 3 2 | 1 2 | 31 | | -0.700910 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 6 12 1 4 | 26 75 | (-) 14466 | -0.029265 | | 4 2 1 2 | 2 9 2 2 | 6 124 | (-) 17386 | 0.029265 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9921 Printed all single excitations greater than 0.198674 Printed all double excitations greater than 0.022995 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.590585 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.590586 16.070668 Converged root to diff. -0.000001 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -459.745693132657379 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.0707 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9551 % Double Excitation Contribution (+/-): 0.1833 % / 0.8616 % ||T1||/||T2|| : 9.7314 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 2 | 51 | | 0.700725 | | 3 2 | 1 2 | 31 | | 0.700725 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 6 12 1 4 | 26 75 | (-) 14466 | 0.023308 | | 4 2 1 2 | 2 9 2 2 | 6 124 | (-) 17386 | 0.023308 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9915 Printed all single excitations greater than 0.198952 Printed all double excitations greater than 0.020444 ******************************************************************************* ******************************************************************************* * * * * * SUMMARY OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* Total SCF energy: -460.0646794143 Total MP2 energy: -460.3100706930 Total CC2 energy: -460.3108410802 +=============================================================================+ | sym. | Exci. | CC2 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.5376074 | 14.62904 | 117991.177 | 96.69 | | ^1A1 | 2 | 0.6147236 | 16.72748 | 134916.233 | 97.92 | | ^1A1 | 3 | 0.6487184 | 17.65253 | 142377.241 | 97.19 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.4913610 | 13.37061 | 107841.283 | 99.20 | | ^3A1 | 2 | 0.5663919 | 15.41231 | 124308.647 | 99.53 | | ^3A1 | 3 | 0.5814810 | 15.82290 | 127620.323 | 99.38 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.3628157 | 9.87272 | 79628.832 | 97.10 | | ^1B1 | 2 | 0.4777863 | 13.00123 | 104861.962 | 97.50 | | ^1B1 | 3 | 0.5753900 | 15.65716 | 126283.499 | 97.20 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.3441516 | 9.36484 | 75532.554 | 99.16 | | ^3B1 | 2 | 0.4428544 | 12.05068 | 97195.310 | 99.33 | | ^3B1 | 3 | 0.5602194 | 15.24435 | 122953.949 | 99.21 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.3628157 | 9.87272 | 79628.832 | 97.10 | | ^1B2 | 2 | 0.4777863 | 13.00123 | 104861.962 | 97.50 | | ^1B2 | 3 | 0.5753900 | 15.65716 | 126283.499 | 97.20 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.3441516 | 9.36484 | 75532.554 | 99.16 | | ^3B2 | 2 | 0.4428544 | 12.05068 | 97195.310 | 99.33 | | ^3B2 | 3 | 0.5602194 | 15.24435 | 122953.949 | 99.21 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.6147237 | 16.72748 | 134916.249 | 97.50 | | ^1A2 | 2 | 0.6176330 | 16.80665 | 135554.764 | 97.62 | | ^1A2 | 3 | 0.6540142 | 17.79663 | 143539.523 | 97.85 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.5953644 | 16.20069 | 130667.387 | 99.35 | | ^3A2 | 2 | 0.6193645 | 16.85377 | 135934.792 | 99.25 | | ^3A2 | 3 | 0.6231230 | 16.95604 | 136759.691 | 99.49 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -459.7732337142 2 ^1A1 -459.6961174847 3 ^1A1 -459.6621226320 1 ^3A1 -459.8194800377 2 ^3A1 -459.7444492061 3 ^3A1 -459.7293600965 1 ^1B1 -459.9480254225 2 ^1B1 -459.8330548220 3 ^1B1 -459.7354511170 1 ^3B1 -459.9666894376 2 ^3B1 -459.8679866602 3 ^3B1 -459.7506216642 1 ^1B2 -459.9480254225 2 ^1B2 -459.8330548220 3 ^1B2 -459.7354511170 1 ^3B2 -459.9666894376 2 ^3B2 -459.8679866602 3 ^3B2 -459.7506216642 1 ^1A2 -459.6961174134 2 ^1A2 -459.6932081249 3 ^1A2 -459.6568268865 1 ^3A2 -459.7154766527 2 ^3A2 -459.6914765878 3 ^3A2 -459.6877180726 Total SCF energy: -460.0646794143 Total RSTAR energy: -460.3108410802 Total CCSD energy: -460.3279960643 +=============================================================================+ | sym. | Exci. | CCSD Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.5329651 | 14.50272 | 116972.328 | 95.30 | | ^1A1 | 2 | 0.6096149 | 16.58846 | 133795.001 | 96.79 | | ^1A1 | 3 | 0.6411693 | 17.44710 | 140720.396 | 95.43 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.4869850 | 13.25154 | 106880.845 | 98.90 | | ^3A1 | 2 | 0.5646991 | 15.36625 | 123937.134 | 99.37 | | ^3A1 | 3 | 0.5775893 | 15.71701 | 126766.206 | 99.14 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.3606957 | 9.81503 | 79163.558 | 96.20 | | ^1B1 | 2 | 0.4735186 | 12.88510 | 103925.329 | 96.36 | | ^1B1 | 3 | 0.5703208 | 15.51922 | 125170.937 | 95.90 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.3422828 | 9.31399 | 75122.380 | 98.97 | | ^3B1 | 2 | 0.4400128 | 11.97336 | 96571.644 | 99.12 | | ^3B1 | 3 | 0.5562877 | 15.13736 | 122091.029 | 98.93 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.3606957 | 9.81503 | 79163.558 | 96.20 | | ^1B2 | 2 | 0.4735186 | 12.88510 | 103925.329 | 96.36 | | ^1B2 | 3 | 0.5703208 | 15.51922 | 125170.937 | 95.90 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.3422828 | 9.31399 | 75122.380 | 98.97 | | ^3B2 | 2 | 0.4400128 | 11.97336 | 96571.644 | 99.12 | | ^3B2 | 3 | 0.5562877 | 15.13736 | 122091.029 | 98.93 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.6096148 | 16.58846 | 133794.987 | 96.15 | | ^1A2 | 2 | 0.6121756 | 16.65814 | 134357.005 | 96.32 | | ^1A2 | 3 | 0.6465891 | 17.59458 | 141909.898 | 96.47 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.5920477 | 16.11044 | 129939.451 | 99.10 | | ^3A2 | 2 | 0.6132284 | 16.68679 | 134588.086 | 98.88 | | ^3A2 | 3 | 0.6187011 | 16.83571 | 135789.188 | 99.24 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -459.7950309167 2 ^1A1 -459.7183811800 3 ^1A1 -459.6868267594 1 ^3A1 -459.8410110975 2 ^3A1 -459.7632969274 3 ^3A1 -459.7504067262 1 ^1B1 -459.9673003514 2 ^1B1 -459.8544774195 3 ^1B1 -459.7576753050 1 ^3B1 -459.9857133107 2 ^3B1 -459.8879832745 3 ^3B1 -459.7717084004 1 ^1B2 -459.9673003514 2 ^1B2 -459.8544774195 3 ^1B2 -459.7576753050 1 ^3B2 -459.9857133107 2 ^3B2 -459.8879832745 3 ^3B2 -459.7717084004 1 ^1A2 -459.7183812447 2 ^1A2 -459.7158205020 3 ^1A2 -459.6814069871 1 ^3A2 -459.7359483571 2 ^3A2 -459.7147676185 3 ^3A2 -459.7092949962 Total SCF energy: -460.0646794143 Total RSTAR energy: -460.3279960643 Total CC3 energy: -460.3362793482 +=============================================================================+ | sym. | Exci. | CC3 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.5307091 | 14.44133 | 116477.179 | 94.27 | | ^1A1 | 2 | 0.6077185 | 16.53686 | 133378.802 | 96.26 | | ^1A1 | 3 | 0.6396960 | 17.40701 | 140397.042 | 94.59 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.4859952 | 13.22460 | 106663.625 | 98.69 | | ^3A1 | 2 | 0.5640439 | 15.34842 | 123793.331 | 99.28 | | ^3A1 | 3 | 0.5769986 | 15.70093 | 126636.558 | 98.99 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.3587647 | 9.76249 | 78739.757 | 95.54 | | ^1B1 | 2 | 0.4720918 | 12.84627 | 103612.167 | 95.87 | | ^1B1 | 3 | 0.5680635 | 15.45779 | 124675.528 | 95.20 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.3410060 | 9.27925 | 74842.169 | 98.79 | | ^3B1 | 2 | 0.4392387 | 11.95229 | 96401.762 | 98.99 | | ^3B1 | 3 | 0.5546007 | 15.09145 | 121720.780 | 98.73 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.3587647 | 9.76249 | 78739.757 | 95.54 | | ^1B2 | 2 | 0.4720918 | 12.84627 | 103612.167 | 95.87 | | ^1B2 | 3 | 0.5680635 | 15.45779 | 124675.528 | 95.20 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.3410060 | 9.27925 | 74842.169 | 98.79 | | ^3B2 | 2 | 0.4392387 | 11.95229 | 96401.762 | 98.99 | | ^3B2 | 3 | 0.5546007 | 15.09145 | 121720.780 | 98.73 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.6077170 | 16.53682 | 133378.459 | 95.53 | | ^1A2 | 2 | 0.6104068 | 16.61001 | 133968.800 | 95.72 | | ^1A2 | 3 | 0.6459765 | 17.57791 | 141775.442 | 96.12 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.5905862 | 16.07067 | 129618.691 | 98.96 | | ^3A2 | 2 | 0.6117449 | 16.64643 | 134262.489 | 98.68 | | ^3A2 | 3 | 0.6185987 | 16.83293 | 135766.720 | 99.16 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -459.8055702673 2 ^1A1 -459.7285608057 3 ^1A1 -459.6965833514 1 ^3A1 -459.8502841079 2 ^3A1 -459.7722354264 3 ^3A1 -459.7592807305 1 ^1B1 -459.9775146147 2 ^1B1 -459.8641875767 3 ^1B1 -459.7682158406 1 ^3B1 -459.9952733307 2 ^3B1 -459.8970405997 3 ^3B1 -459.7816786618 1 ^1B2 -459.9775146147 2 ^1B2 -459.8641875767 3 ^1B2 -459.7682158406 1 ^3B2 -459.9952733307 2 ^3B2 -459.8970405997 3 ^3B2 -459.7816786618 1 ^1A2 -459.7285623699 2 ^1A2 -459.7258725769 3 ^1A2 -459.6903028965 1 ^3A2 -459.7456931327 2 ^3A2 -459.7245344295 3 ^3A2 -459.7176806513 1 a.u. = 27.21138 eV. 1 a.u. = 219474.62934 cm-1. ******************************************************************************* ******************************************************************************* * * * * * END OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* CPU and wall time for CC : 3907.398 991.388 Date and time (Linux) : Thu Jan 16 09:39:54 2020 Host name : nazare094.cluster .-------------------------------------. | End of Coupled Cluster Section (CC) | `-------------------------------------' Total CPU time used in DALTON: 1 hour 5 minutes 8 seconds Total wall time used in DALTON: 16 minutes 32 seconds Date and time (Linux) : Thu Jan 16 09:39:54 2020 Host name : nazare094.cluster