************************************************************************ *************** Dalton - An Electronic Structure Program *************** ************************************************************************ This is output from DALTON release Dalton2017.alpha (2017) ( Web site: http://daltonprogram.org ) ---------------------------------------------------------------------------- NOTE: Dalton is an experimental code for the evaluation of molecular properties using (MC)SCF, DFT, CI, and CC wave functions. The authors accept no responsibility for the performance of the code or for the correctness of the results. The code (in whole or part) is provided under a licence and is not to be reproduced for further distribution without the written permission of the authors or their representatives. See the home page "http://daltonprogram.org" for further information. If results obtained with this code are published, the appropriate citations would be both of: K. Aidas, C. Angeli, K. L. Bak, V. Bakken, R. Bast, L. Boman, O. Christiansen, R. Cimiraglia, S. Coriani, P. Dahle, E. K. Dalskov, U. Ekstroem, T. Enevoldsen, J. J. Eriksen, P. Ettenhuber, B. Fernandez, L. Ferrighi, H. Fliegl, L. Frediani, K. Hald, A. Halkier, C. Haettig, H. Heiberg, T. Helgaker, A. C. Hennum, H. Hettema, E. Hjertenaes, S. Hoest, I.-M. Hoeyvik, M. F. Iozzi, B. Jansik, H. J. Aa. Jensen, D. Jonsson, P. Joergensen, J. Kauczor, S. Kirpekar, T. Kjaergaard, W. Klopper, S. Knecht, R. Kobayashi, H. Koch, J. Kongsted, A. Krapp, K. Kristensen, A. Ligabue, O. B. Lutnaes, J. I. Melo, K. V. Mikkelsen, R. H. Myhre, C. Neiss, C. B. Nielsen, P. Norman, J. Olsen, J. M. H. Olsen, A. Osted, M. J. Packer, F. Pawlowski, T. B. Pedersen, P. F. Provasi, S. Reine, Z. Rinkevicius, T. A. Ruden, K. Ruud, V. Rybkin, P. Salek, C. C. M. Samson, A. Sanchez de Meras, T. Saue, S. P. A. Sauer, B. Schimmelpfennig, K. Sneskov, A. H. Steindal, K. O. Sylvester-Hvid, P. R. Taylor, A. M. Teale, E. I. Tellgren, D. P. Tew, A. J. Thorvaldsen, L. Thoegersen, O. Vahtras, M. A. Watson, D. J. D. Wilson, M. Ziolkowski and H. Agren, "The Dalton quantum chemistry program system", WIREs Comput. Mol. Sci. 2014, 4:269–284 (doi: 10.1002/wcms.1172) and Dalton, a Molecular Electronic Structure Program, Release Dalton2017.alpha (2017), see http://daltonprogram.org ---------------------------------------------------------------------------- Authors in alphabetical order (major contribution(s) in parenthesis): Kestutis Aidas, Vilnius University, Lithuania (QM/MM) Celestino Angeli, University of Ferrara, Italy (NEVPT2) Keld L. Bak, UNI-C, Denmark (AOSOPPA, non-adiabatic coupling, magnetic properties) Vebjoern Bakken, University of Oslo, Norway (DALTON; geometry optimizer, symmetry detection) Radovan Bast, UiT The Arctic U. of Norway, Norway (DALTON installation and execution frameworks) Pablo Baudin, University of Valencia, Spain (Cholesky excitation energies) Linus Boman, NTNU, Norway (Cholesky decomposition and subsystems) Ove Christiansen, Aarhus University, Denmark (CC module) Renzo Cimiraglia, University of Ferrara, Italy (NEVPT2) Sonia Coriani, University of Trieste, Italy (CC module, MCD in RESPONS) Janusz Cukras, University of Trieste, Italy (MChD in RESPONS) Paal Dahle, University of Oslo, Norway (Parallelization) Erik K. Dalskov, UNI-C, Denmark (SOPPA) Thomas Enevoldsen, Univ. of Southern Denmark, Denmark (SOPPA) Janus J. Eriksen, Aarhus University, Denmark (Polarizable embedding model, TDA) Rasmus Faber, University of Copenhagen, Denmark (Vib.avg. NMR with SOPPA, parallel AO-SOPPA) Berta Fernandez, U. of Santiago de Compostela, Spain (doublet spin, ESR in RESPONS) Lara Ferrighi, Aarhus University, Denmark (PCM Cubic response) Heike Fliegl, University of Oslo, Norway (CCSD(R12)) Luca Frediani, UiT The Arctic U. of Norway, Norway (PCM) Bin Gao, UiT The Arctic U. of Norway, Norway (Gen1Int library) Christof Haettig, Ruhr-University Bochum, Germany (CC module) Kasper Hald, Aarhus University, Denmark (CC module) Asger Halkier, Aarhus University, Denmark (CC module) Frederik Beyer Hansen, University of Copenhagen, Denmark (Parallel AO-SOPPA) Erik D. Hedegaard, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM) Hanne Heiberg, University of Oslo, Norway (geometry analysis, selected one-electron integrals) Trygve Helgaker, University of Oslo, Norway (DALTON; ABACUS, ERI, DFT modules, London, and much more) Alf Christian Hennum, University of Oslo, Norway (Parity violation) Hinne Hettema, University of Auckland, New Zealand (quadratic response in RESPONS; SIRIUS supersymmetry) Eirik Hjertenaes, NTNU, Norway (Cholesky decomposition) Pi A. B. Haase, University of Copenhagen, Denmark (Triplet AO-SOPPA) Maria Francesca Iozzi, University of Oslo, Norway (RPA) Brano Jansik Technical Univ. of Ostrava Czech Rep. (DFT cubic response) Hans Joergen Aa. Jensen, Univ. of Southern Denmark, Denmark (DALTON; SIRIUS, RESPONS, ABACUS modules, London, and much more) Dan Jonsson, UiT The Arctic U. of Norway, Norway (cubic response in RESPONS module) Poul Joergensen, Aarhus University, Denmark (RESPONS, ABACUS, and CC modules) Maciej Kaminski, University of Warsaw, Poland (CPPh in RESPONS) Joanna Kauczor, Linkoeping University, Sweden (Complex polarization propagator (CPP) module) Sheela Kirpekar, Univ. of Southern Denmark, Denmark (Mass-velocity & Darwin integrals) Wim Klopper, KIT Karlsruhe, Germany (R12 code in CC, SIRIUS, and ABACUS modules) Stefan Knecht, ETH Zurich, Switzerland (Parallel CI and MCSCF) Rika Kobayashi, Australian National Univ., Australia (DIIS in CC, London in MCSCF) Henrik Koch, NTNU, Norway (CC module, Cholesky decomposition) Jacob Kongsted, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM) Andrea Ligabue, University of Modena, Italy (CTOCD, AOSOPPA) Nanna H. List Univ. of Southern Denmark, Denmark (Polarizable embedding model) Ola B. Lutnaes, University of Oslo, Norway (DFT Hessian) Juan I. Melo, University of Buenos Aires, Argentina (LRESC, Relativistic Effects on NMR Shieldings) Kurt V. Mikkelsen, University of Copenhagen, Denmark (MC-SCRF and QM/MM) Rolf H. Myhre, NTNU, Norway (Cholesky, subsystems and ECC2) Christian Neiss, Univ. Erlangen-Nuernberg, Germany (CCSD(R12)) Christian B. Nielsen, University of Copenhagen, Denmark (QM/MM) Patrick Norman, Linkoeping University, Sweden (Cubic response and complex frequency response in RESPONS) Jeppe Olsen, Aarhus University, Denmark (SIRIUS CI/density modules) Jogvan Magnus H. Olsen, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM) Anders Osted, Copenhagen University, Denmark (QM/MM) Martin J. Packer, University of Sheffield, UK (SOPPA) Filip Pawlowski, Kazimierz Wielki University, Poland (CC3) Morten N. Pedersen, Univ. of Southern Denmark, Denmark (Polarizable embedding model) Thomas B. Pedersen, University of Oslo, Norway (Cholesky decomposition) Patricio F. Provasi, University of Northeastern, Argentina (Analysis of coupling constants in localized orbitals) Zilvinas Rinkevicius, KTH Stockholm, Sweden (open-shell DFT, ESR) Elias Rudberg, KTH Stockholm, Sweden (DFT grid and basis info) Torgeir A. Ruden, University of Oslo, Norway (Numerical derivatives in ABACUS) Kenneth Ruud, UiT The Arctic U. of Norway, Norway (DALTON; ABACUS magnetic properties and much more) Pawel Salek, KTH Stockholm, Sweden (DALTON; DFT code) Claire C. M. Samson University of Karlsruhe Germany (Boys localization, r12 integrals in ERI) Alfredo Sanchez de Meras, University of Valencia, Spain (CC module, Cholesky decomposition) Trond Saue, Paul Sabatier University, France (direct Fock matrix construction) Stephan P. A. Sauer, University of Copenhagen, Denmark (SOPPA(CCSD), SOPPA prop., AOSOPPA, vibrational g-factors) Bernd Schimmelpfennig, Forschungszentrum Karlsruhe, Germany (AMFI module) Kristian Sneskov, Aarhus University, Denmark (Polarizable embedding model, QM/MM) Arnfinn H. Steindal, UiT The Arctic U. of Norway, Norway (parallel QM/MM, Polarizable embedding model) Casper Steinmann, Univ. of Southern Denmark, Denmark (QFIT, Polarizable embedding model) K. O. Sylvester-Hvid, University of Copenhagen, Denmark (MC-SCRF) Peter R. Taylor, VLSCI/Univ. of Melbourne, Australia (Symmetry handling ABACUS, integral transformation) Andrew M. Teale, University of Nottingham, England (DFT-AC, DFT-D) David P. Tew, University of Bristol, England (CCSD(R12)) Olav Vahtras, KTH Stockholm, Sweden (triplet response, spin-orbit, ESR, TDDFT, open-shell DFT) David J. Wilson, La Trobe University, Australia (DFT Hessian and DFT magnetizabilities) Hans Agren, KTH Stockholm, Sweden (SIRIUS module, RESPONS, MC-SCRF solvation model) -------------------------------------------------------------------------------- Date and time (Linux) : Thu Jan 16 08:22:59 2020 Host name : nazare094.cluster * Work memory size : 1280000000 = 9.537 gigabytes. * Directories for basis set searches: 1) /home/CEISAM/jacquemin-d/TITOU/HCl/DZ-FC 2) /home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis Compilation information ----------------------- Who compiled | blondel-a Host | jaws.cluster System | Linux-3.10.0-862.9.1.el7.x86_64 CMake generator | Unix Makefiles Processor | x86_64 64-bit integers | ON MPI | OFF Fortran compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/ifort Fortran compiler version | ifort (IFORT) 18.0.3 20180410 C compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/icc C compiler version | icc (ICC) 18.0.3 20180410 C++ compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/icpc C++ compiler version | icpc (ICC) 18.0.3 20180410 Static linking | ON Last Git revision | 9303ffee678b31bc7478a34c517e03bc6fdd0083 Git branch | master Configuration time | 2018-07-26 15:11:23.544354 Content of the .dal input file ---------------------------------- **DALTON INPUT .RUN WAVE FUNCTIONS **INTEGRALS .DIPLEN .DEROVL .DERHAM **WAVE FUNCTIONS .CC *CC INP .CC2 .CCSD .CC3 .FREEZE 5 0 *CCEXCI .NCCEXCI 3 3 3 3 3 3 3 3 **END OF DALTON INPUT Content of the .mol file ---------------------------- BASIS cc-pVDZ CO/Scan Dalton Run w/o symmetry AtomTypes=2 Charge=0 Cartesian Charge=1.0 Atoms=1 H 0.0000000 0.0000000000 0.000 Charge=17.0 Atoms=1 Cl 0.00000000 0.0000000000 1.000 ******************************************************************* *********** 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-pVDZ" 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-pVDZ" 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 0.02801329 Isotope 1 1 : 0.00000000 0.00000000 -0.97198671 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-pVDZ" from the basis set library. label atoms charge prim cont basis ---------------------------------------------------------------------- H 1 1.0000 7 5 [4s1p|2s1p] Cl 1 17.0000 42 19 [12s8p1d|4s3p1d] ---------------------------------------------------------------------- total: 2 18.0000 49 24 ---------------------------------------------------------------------- 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 -0.9719867132 Cl : 4 x 0.0000000000 5 y 0.0000000000 6 z 0.0280132868 Symmetry Coordinates -------------------- Number of coordinates in each symmetry: 2 2 2 0 Symmetry A1 ( 1) 1 H z 3 2 Cl z 6 Symmetry B1 ( 2) 3 H x 1 4 Cl x 4 Symmetry B2 ( 3) 5 H y 2 6 Cl y 5 Interatomic separations (in Angstrom): -------------------------------------- H Cl ------ ------ H : 0.000000 Cl : 0.529177 0.000000 Max interatomic separation is 0.5292 Angstrom ( 1.0000 Bohr) between atoms 2 and 1, "Cl " and "H ". Min HX interatomic separation is 0.5292 Angstrom ( 1.0000 Bohr) @ WARNING: Number of short HX and YX bond lengths: 1 0 @ WARNING: If not intentional, maybe your coordinates were in Angstrom, @ WARNING: but "Angstrom" was not specified in .mol file Bond distances (Angstrom): -------------------------- atom 1 atom 2 distance ------ ------ -------- bond distance: Cl H 0.529177 Principal moments of inertia (u*A**2) and principal axes -------------------------------------------------------- IA 0.000000 0.000000 0.000000 1.000000 IB 0.274314 0.000000 1.000000 0.000000 IC 0.274314 1.000000 0.000000 0.000000 Rotational constants -------------------- @ The molecule is linear. B = 1842338.70 MHz ( 61.453804 cm-1) @ Nuclear repulsion energy : 17.000000000000 Hartree Symmetry Orbitals ----------------- Number of orbitals in each symmetry: 13 5 5 1 Symmetry A1 ( 1) 1 H s 1 2 H s 2 3 H pz 5 4 Cl s 6 5 Cl s 7 6 Cl s 8 7 Cl s 9 8 Cl pz 12 9 Cl pz 15 10 Cl pz 18 11 Cl dxx 19 12 Cl dyy 22 13 Cl dzz 24 Symmetry B1 ( 2) 14 H px 3 15 Cl px 10 16 Cl px 13 17 Cl px 16 18 Cl dxz 21 Symmetry B2 ( 3) 19 H py 4 20 Cl py 11 21 Cl py 14 22 Cl py 17 23 Cl dyz 23 Symmetry A2 ( 4) 24 Cl dxy 20 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 -0.49576084 -1.26009828 -4.20323542 Threshold for neglecting two-electron integrals: 1.00D-12 HERMIT - Number of two-electron integrals written: 10804 ( 23.9% ) HERMIT - Megabytes written: 0.131 Total CPU time used in HERMIT: 0.07 seconds Total wall time used in HERMIT: 0.04 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 -104.886218 -10.749217 -8.079595 -2.675813 -0.598615 -0.234329 -0.222224 -0.024543 -0.005593 Huckel EWMO eigenvalues for symmetry : 2 -8.072200 -0.506400 -0.055556 Huckel EWMO eigenvalues for symmetry : 3 -8.072200 -0.506400 -0.055556 Huckel EWMO eigenvalues for symmetry : 4 -0.055556 ********************************************************************** *SIRIUS* a direct, restricted step, second order MCSCF program * ********************************************************************** Date and time (Linux) : Thu Jan 16 08:22:59 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 24 | 13 5 5 1 @ Number of basis functions 24 | 13 5 5 1 ** Automatic occupation of RHF orbitals ** -- Initial occupation of symmetries is determined from extended Huckel guess. -- Initial occupation of symmetries is : @ Occupied SCF orbitals 9 | 5 2 2 0 Maximum number of Fock iterations 0 Maximum number of DIIS iterations 60 Maximum number of QC-SCF iterations 60 Threshold for SCF convergence 1.00D-06 Changes of defaults for CC: --------------------------- -Iterative triple excitations included -Implicit frozen core calculation -Excitation energies calculated *********************************************** ***** DIIS acceleration of SCF iterations ***** *********************************************** C1-DIIS algorithm; max error vectors = 8 Automatic occupation of symmetries with 18 electrons. Iter Total energy Error norm Delta(E) SCF occupation ----------------------------------------------------------------------------- Calculating AOSUPINT (Precalculated AO two-electron integrals are transformed to P-supermatrix elements. Threshold for discarding integrals : 1.00D-12 ) @ 1 -457.607739078 2.77D+00 -4.58D+02 5 2 2 0 Virial theorem: -V/T = 1.994587 @ MULPOP H 0.24; Cl -0.24; 1 Level shift: doubly occupied orbital energies shifted by -2.00D-01 ----------------------------------------------------------------------------- @ 2 -458.001147244 4.65D-01 -3.93D-01 5 2 2 0 Virial theorem: -V/T = 1.985649 @ MULPOP H -1.08; Cl 1.08; 2 Level shift: doubly occupied orbital energies shifted by -5.00D-02 ----------------------------------------------------------------------------- @ 3 -458.018008360 1.19D-01 -1.69D-02 5 2 2 0 Virial theorem: -V/T = 1.987032 @ MULPOP H -1.11; Cl 1.11; 3 Level shift: doubly occupied orbital energies shifted by -2.50D-02 ----------------------------------------------------------------------------- @ 4 -458.019575639 2.10D-02 -1.57D-03 5 2 2 0 Virial theorem: -V/T = 1.986854 @ MULPOP H -1.12; Cl 1.12; ----------------------------------------------------------------------------- @ 5 -458.019638836 3.07D-03 -6.32D-05 5 2 2 0 Virial theorem: -V/T = 1.986831 @ MULPOP H -1.12; Cl 1.12; ----------------------------------------------------------------------------- @ 6 -458.019640141 4.41D-04 -1.31D-06 5 2 2 0 Virial theorem: -V/T = 1.986838 @ MULPOP H -1.12; Cl 1.12; ----------------------------------------------------------------------------- @ 7 -458.019640163 9.87D-05 -2.11D-08 5 2 2 0 Virial theorem: -V/T = 1.986836 @ MULPOP H -1.12; Cl 1.12; ----------------------------------------------------------------------------- @ 8 -458.019640164 1.46D-05 -1.09D-09 5 2 2 0 Virial theorem: -V/T = 1.986836 @ MULPOP H -1.12; Cl 1.12; ----------------------------------------------------------------------------- @ 9 -458.019640164 4.19D-07 -2.73D-11 5 2 2 0 @ *** DIIS converged in 9 iterations ! @ Converged SCF energy, gradient: -458.019640163687 4.19D-07 - total time used in SIRFCK : 0.00 seconds *** SCF orbital energy analysis *** Number of electrons : 18 Orbital occupations : 5 2 2 0 Sym Hartree-Fock orbital energies 1 A1 -104.86435084 -10.69601847 -8.20690155 -1.32693782 -0.70050989 0.21395753 0.49761221 0.79241383 0.95760217 1.19708970 2.25782450 3.44434113 5.84793011 2 B1 -8.11393577 -0.50449111 0.70862006 0.90602546 2.29506161 3 B2 -8.11393577 -0.50449111 0.70862006 0.90602546 2.29506161 4 A2 0.95760217 E(LUMO) : 0.21395753 au (symmetry 1) - E(HOMO) : -0.50449111 au (symmetry 3) ------------------------------------------ gap : 0.71844864 au --- Writing SIRIFC interface file CPU and wall time for SCF : 0.025 0.006 .-----------------------------------. | --- Final results from SIRIUS --- | `-----------------------------------' @ Spin multiplicity: 1 @ Spatial symmetry: 1 ( irrep A1 in C2v ) @ Total charge of molecule: 0 @ Final HF energy: -458.019640163687 @ Nuclear repulsion: 17.000000000000 @ Electronic energy: -475.019640163687 @ Final gradient norm: 0.000000419287 Date and time (Linux) : Thu Jan 16 08:22:59 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 -0.0005 -0.1172 -0.2224 1.4278 1.1681 0.2988 1.8024 2 H :s 0.0002 0.0492 0.1028 -0.5786 -0.5041 -3.2895 0.6150 3 H :pz -0.0002 -0.0191 -0.0336 0.1473 0.0953 0.0118 -0.1017 4 Cl :s 1.0000 0.0068 0.0127 -0.0553 -0.0399 -0.0549 -0.0013 5 Cl :s 0.0005 -0.9551 0.1376 -0.3804 -0.2757 -0.3302 -0.0294 6 Cl :s 0.0010 0.0710 0.1491 0.2597 -0.8729 -0.2156 -0.2087 7 Cl :s 0.0002 -0.0216 -0.0489 -0.1537 -0.1703 2.9754 -1.9336 8 Cl :pz -0.0002 0.0399 0.9735 0.1457 0.1109 0.0239 0.0463 9 Cl :pz -0.0001 -0.0371 -0.0752 -0.0341 -0.6278 -0.0154 -0.2738 10 Cl :pz -0.0000 0.0097 0.0234 0.1094 0.1256 -0.6290 1.7550 11 Cl :dxx -0.0003 -0.0006 -0.0054 0.0157 0.0018 -0.0715 -0.0698 12 Cl :dyy -0.0003 -0.0006 -0.0054 0.0157 0.0018 -0.0715 -0.0698 13 Cl :dzz -0.0003 0.0035 0.0027 0.0330 0.0451 -0.0321 0.1236 Orbital 8 9 10 11 12 13 1 H :s -1.2955 0.0000 -0.8053 -1.7143 -1.2918 15.4367 2 H :s -0.3167 -0.0000 -3.0317 0.1860 -1.6782 -7.6699 3 H :pz -0.2451 0.0000 -0.3360 1.9936 -0.1863 2.3101 4 Cl :s -0.0339 -0.0000 -0.1911 -0.2879 -0.0357 -0.9538 5 Cl :s -0.1820 -0.0000 -1.2544 -1.9250 0.4584 -6.4804 6 Cl :s -0.5436 -0.0000 -2.9535 -3.7308 3.4549 -12.5048 7 Cl :s 2.8165 -0.0000 7.7388 3.5932 3.8568 5.5552 8 Cl :pz -0.2579 0.0000 -0.0178 -0.0831 -0.1031 1.8332 9 Cl :pz -1.6126 0.0000 0.3449 -1.1856 -0.2180 6.4898 10 Cl :pz 1.0824 -0.0000 -1.5707 -0.2043 -0.8068 -2.7857 11 Cl :dxx -0.0255 -0.5000 -0.3999 -0.0212 -1.3059 0.6296 12 Cl :dyy -0.0255 0.5000 -0.3999 -0.0212 -1.3059 0.6296 13 Cl :dzz -0.4986 0.0000 -0.0232 1.1360 -1.1428 -0.5439 Molecular orbitals for symmetry species 2 (B1 ) ------------------------------------------------ Orbital 1 2 3 4 5 1 H :px 0.0018 -0.0444 0.1683 -0.1258 2.7647 2 Cl :px 0.9995 0.0062 0.1423 0.0764 -0.7314 3 Cl :px -0.0037 -0.9863 1.5458 0.5650 -3.0279 4 Cl :px 0.0009 0.0182 -1.9331 -0.5095 1.4479 5 Cl :dxz -0.0009 0.0194 -0.1112 0.8983 1.7278 Molecular orbitals for symmetry species 3 (B2 ) ------------------------------------------------ Orbital 1 2 3 4 5 1 H :py 0.0018 -0.0444 0.1683 -0.1258 2.7647 2 Cl :py 0.9995 0.0062 0.1423 0.0764 -0.7314 3 Cl :py -0.0037 -0.9863 1.5458 0.5650 -3.0279 4 Cl :py 0.0009 0.0182 -1.9331 -0.5095 1.4479 5 Cl :dyz -0.0009 0.0194 -0.1112 0.8983 1.7278 Molecular orbitals for symmetry species 4 (A2 ) ------------------------------------------------ Orbital 1 1 Cl :dxy 1.0000 Total CPU time used in SIRIUS : 0.05 seconds Total wall time used in SIRIUS : 0.01 seconds Date and time (Linux) : Thu Jan 16 08:22:59 2020 Host name : nazare094.cluster NOTE: 1 informational messages have been issued. Check output, result, and error files for "INFO". NOTE: 1 warnings have been issued. Check output, result, and error files for "WARNING". .---------------------------------------. | End of Wave Function Section (SIRIUS) | `---------------------------------------' .------------------------------------------. | Starting in Coupled Cluster Section (CC) | `------------------------------------------' ******************************************************************************* ******************************************************************************* * * * * * START OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* I am freezing! Freezing HF-orbital 1 of symmetry 1 and with orbital energy -104.8644 Freezing HF-orbital 2 of symmetry 1 and with orbital energy -10.6960 Freezing HF-orbital 3 of symmetry 1 and with orbital energy -8.2069 Freezing HF-orbital 14 of symmetry 2 and with orbital energy -8.1139 Freezing HF-orbital 19 of symmetry 3 and with orbital energy -8.1139 In total frozen-core per symmetry-class: 3 1 1 0 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 22 Number of t2 amplitudes : 529 Total number of amplitudes in ccsd : 551 Iter. 1: Coupled cluster MP2 energy : -458.1647754662705552 Iter. 1: Coupled cluster CC2 energy : -458.1647740378265894 Iter. 2: Coupled cluster CC2 energy : -458.1650408593101247 Iter. 3: Coupled cluster CC2 energy : -458.1650584006663394 Iter. 4: Coupled cluster CC2 energy : -458.1650567634527533 Iter. 5: Coupled cluster CC2 energy : -458.1650567996790073 Iter. 6: Coupled cluster CC2 energy : -458.1650568098467602 Iter. 7: Coupled cluster CC2 energy : -458.1650568070917302 CC2 energy converged to within 0.10D-07 is -458.165056807092 Final 2-norm of the CC vector function: 5.99190730D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -458.0196401637 Total MP2 energy: -458.1647754663 Total CC2 energy: -458.1650568071 +--------------------------------------------+ ! 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: 551 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 9 Start vector guessed from diagonal ... selected element no. 10 Start vector guessed from diagonal ... selected element no. 20 SYMMETRY CLASS NR. 1 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.6121129444 16.6564405101 2 0.8224328848 22.3795372158 3 0.8472316706 23.0543465042 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -457.552943862685368 @@ 1 2 -457.342623922269070 @@ 1 3 -457.317825136468628 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.6564 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.0397 % Double Excitation Contribution : 2.9603 % ||T1||/||T2|| : 5.7254 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 9 | | 0.981872 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 1 | 9 1 | 37 | 0.035733 | | 1 1 1 1 | 3 1 2 2 | 11 9 | 64 | 0.065473 | | 2 1 2 1 | 1 1 1 2 | 17 9 | 145 | -0.050928 | | 2 1 2 1 | 2 1 1 2 | 18 9 | 162 | -0.050689 | | 3 1 3 1 | 1 1 1 2 | 20 9 | 199 | -0.050928 | | 3 1 3 1 | 2 1 1 2 | 21 9 | 219 | -0.050689 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9899 Printed all single excitations greater than 0.197017 Printed all double excitations greater than 0.034411 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 22.3795 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8691 % Double Excitation Contribution : 2.1309 % ||T1||/||T2|| : 6.7770 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 2 | 10 | | 0.895626 | | 2 2 | 1 1 | 17 | | 0.260985 | | 3 3 | 1 1 | 20 | | 0.260982 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 2 2 2 | 11 10 | 65 | 0.054253 | | 2 1 2 1 | 2 2 1 1 | 18 2 | 155 | 0.030926 | | 3 1 3 1 | 2 2 1 1 | 21 2 | 212 | 0.030926 | | 1 2 2 1 | 2 2 1 2 | 8 5 | 286 | -0.030653 | | 1 3 3 1 | 2 2 1 2 | 9 5 | 414 | -0.030653 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9722 Printed all single excitations greater than 0.197858 Printed all double excitations greater than 0.029195 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 23.0543 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7616 % Double Excitation Contribution : 1.2384 % ||T1||/||T2|| : 8.9301 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 17 | | -0.700532 | | 3 3 | 1 1 | 20 | | 0.700537 | +-----------------------------------------------------------------------------+ | 4 2 3 1 | 1 1 1 1 | 15 1 | 359 | -0.025041 | | 4 3 2 1 | 1 1 1 1 | 7 1 | 395 | 0.025042 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9913 Printed all single excitations greater than 0.198758 Printed all double excitations greater than 0.022257 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 1080 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 9 Start vector guessed from diagonal ... selected element no. 10 Start vector guessed from diagonal ... selected element no. 20 SYMMETRY CLASS NR. 1 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5956155963 16.2075248315 2 0.7312584260 19.8985539876 3 0.7821011396 21.2820546013 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -457.569441210822333 @@ 1 2 -457.433798381057102 @@ 1 3 -457.382955667468536 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.2075 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1436 % Double Excitation Contribution (+/-): 0.2084 % / 0.6480 % ||T1||/||T2|| : 10.7598 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 9 | | 0.980542 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 2 2 | 11 9 | (-) 64 | 0.029708 | | 2 1 2 1 | 1 1 1 2 | 17 9 | (+) 145 | -0.020207 | | 2 1 2 1 | 1 1 1 2 | 17 9 | (-) 145 | -0.024923 | | 2 1 2 1 | 2 1 1 2 | 18 9 | (-) 162 | -0.024702 | | 3 1 3 1 | 1 1 1 2 | 20 9 | (+) 199 | -0.020207 | | 3 1 3 1 | 1 1 1 2 | 20 9 | (-) 199 | -0.024923 | | 3 1 3 1 | 2 1 1 2 | 21 9 | (-) 219 | -0.024702 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9827 Printed all single excitations greater than 0.199142 Printed all double excitations greater than 0.018508 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.8986 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.6808 % Double Excitation Contribution (+/-): 0.0851 % / 0.2342 % ||T1||/||T2|| : 17.6705 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 2 | 10 | | 0.800435 | | 2 2 | 1 1 | 17 | | -0.394618 | | 3 3 | 1 1 | 20 | | -0.394619 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 2 2 2 | 11 10 | (-) 65 | 0.011399 | | 2 1 2 1 | 2 2 1 1 | 18 2 | (-) 155 | 0.013098 | | 3 1 3 1 | 2 2 1 1 | 21 2 | (-) 212 | 0.013098 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9760 Printed all single excitations greater than 0.199681 Printed all double excitations greater than 0.011300 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 21.2821 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.5970 % Double Excitation Contribution (+/-): 0.1026 % / 0.3004 % ||T1||/||T2|| : 15.7210 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 2 | 10 | | 0.539770 | | 2 2 | 1 1 | 17 | | 0.567928 | | 3 3 | 1 1 | 20 | | 0.567913 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.003620 | | 1 1 1 1 | 2 1 2 1 | 10 1 | (-) 46 | -0.005464 | | 1 1 1 1 | 1 2 2 1 | 9 2 | (-) 38 | 0.004364 | | 1 1 1 1 | 2 2 2 1 | 10 2 | (-) 47 | 0.007604 | | 1 1 1 1 | 3 2 2 1 | 11 2 | (-) 57 | -0.006630 | | 1 1 1 1 | 5 2 2 1 | 13 2 | (+) 80 | 0.003734 | | 1 1 1 1 | 8 2 2 1 | 16 2 | (-) 122 | 0.002825 | | 1 1 1 1 | 4 4 2 1 | 12 4 | (-) 70 | -0.002983 | | 1 1 1 1 | 2 1 2 2 | 10 9 | (-) 54 | -0.003056 | | 1 1 1 1 | 3 2 2 2 | 11 10 | (-) 65 | 0.007848 | | 1 1 1 1 | 5 3 2 2 | 13 11 | (-) 89 | 0.003433 | | 1 1 1 1 | 6 3 2 2 | 14 11 | (-) 102 | 0.003393 | | 2 1 2 1 | 1 1 1 1 | 17 1 | (+) 137 | 0.005141 | | 2 1 2 1 | 2 1 1 1 | 18 1 | (-) 154 | -0.003206 | | 2 1 2 1 | 2 2 1 1 | 18 2 | (+) 155 | 0.006783 | | 2 1 2 1 | 2 2 1 1 | 18 2 | (-) 155 | 0.007176 | | 2 1 2 1 | 1 4 1 1 | 17 4 | (+) 140 | 0.003737 | | 2 1 2 1 | 1 1 1 2 | 17 9 | (+) 145 | 0.004791 | | 2 1 2 1 | 1 1 1 2 | 17 9 | (-) 145 | 0.005759 | | 2 1 2 1 | 2 1 1 2 | 18 9 | (+) 162 | -0.004762 | | 2 1 2 1 | 1 2 1 2 | 17 10 | (+) 146 | -0.006515 | | 2 1 2 1 | 1 2 1 2 | 17 10 | (-) 146 | -0.009472 | | 2 1 2 1 | 2 2 1 2 | 18 10 | (+) 163 | 0.004868 | | 2 1 2 1 | 2 2 1 2 | 18 10 | (-) 163 | -0.008685 | | 2 1 2 1 | 1 3 1 2 | 17 11 | (+) 147 | 0.003535 | | 2 1 2 1 | 1 3 1 2 | 17 11 | (-) 147 | -0.005595 | | 2 1 2 1 | 2 3 1 2 | 18 11 | (-) 164 | 0.004140 | | 2 1 2 1 | 1 4 1 2 | 17 12 | (+) 148 | -0.005690 | | 2 1 2 1 | 2 4 1 2 | 18 12 | (+) 165 | 0.002669 | | 2 1 2 1 | 2 5 1 2 | 18 13 | (+) 166 | 0.005709 | | 2 1 2 1 | 2 6 1 2 | 18 14 | (+) 167 | 0.003489 | | 2 1 2 1 | 2 6 1 2 | 18 14 | (-) 167 | 0.004033 | | 3 1 3 1 | 1 1 1 1 | 20 1 | (+) 191 | 0.005142 | | 3 1 3 1 | 2 1 1 1 | 21 1 | (-) 211 | -0.003206 | | 3 1 3 1 | 2 2 1 1 | 21 2 | (+) 212 | 0.006783 | | 3 1 3 1 | 2 2 1 1 | 21 2 | (-) 212 | 0.007177 | | 3 1 3 1 | 1 4 1 1 | 20 4 | (+) 194 | -0.003737 | | 3 1 3 1 | 1 1 1 2 | 20 9 | (+) 199 | 0.004791 | | 3 1 3 1 | 1 1 1 2 | 20 9 | (-) 199 | 0.005758 | | 3 1 3 1 | 2 1 1 2 | 21 9 | (+) 219 | -0.004761 | | 3 1 3 1 | 1 2 1 2 | 20 10 | (+) 200 | -0.006515 | | 3 1 3 1 | 1 2 1 2 | 20 10 | (-) 200 | -0.009472 | | 3 1 3 1 | 2 2 1 2 | 21 10 | (+) 220 | 0.004869 | | 3 1 3 1 | 2 2 1 2 | 21 10 | (-) 220 | -0.008686 | | 3 1 3 1 | 1 3 1 2 | 20 11 | (+) 201 | 0.003535 | | 3 1 3 1 | 1 3 1 2 | 20 11 | (-) 201 | -0.005595 | | 3 1 3 1 | 2 3 1 2 | 21 11 | (-) 221 | 0.004141 | | 3 1 3 1 | 1 4 1 2 | 20 12 | (+) 202 | 0.005690 | | 3 1 3 1 | 2 4 1 2 | 21 12 | (+) 222 | -0.002669 | | 3 1 3 1 | 2 5 1 2 | 21 13 | (+) 223 | 0.005709 | | 3 1 3 1 | 2 6 1 2 | 21 14 | (+) 224 | 0.003489 | | 3 1 3 1 | 2 6 1 2 | 21 14 | (-) 224 | 0.004033 | | 3 2 3 2 | 1 1 1 1 | 20 17 | (+) 207 | -0.008782 | | 3 2 3 2 | 2 1 1 1 | 21 17 | (+) 227 | -0.002851 | | 3 2 3 2 | 1 2 1 1 | 20 18 | (+) 208 | -0.002850 | | 3 2 3 2 | 2 2 1 1 | 21 18 | (+) 228 | 0.004463 | | 2 2 1 1 | 2 1 2 1 | 5 1 | (+) 264 | 0.003183 | | 2 2 1 1 | 2 1 2 1 | 5 1 | (-) 264 | 0.005956 | | 2 2 1 1 | 1 2 2 1 | 4 2 | (-) 261 | -0.002840 | | 2 2 1 1 | 2 1 2 2 | 5 4 | (-) 267 | -0.008365 | | 1 2 2 1 | 2 1 1 1 | 8 1 | (-) 282 | -0.005594 | | 1 2 2 1 | 3 1 1 1 | 9 1 | (-) 290 | 0.003826 | | 1 2 2 1 | 4 1 1 1 | 10 1 | (-) 299 | -0.009174 | | 1 2 2 1 | 5 1 1 1 | 11 1 | (-) 309 | -0.003585 | | 1 2 2 1 | 2 2 1 1 | 8 2 | (-) 283 | -0.003610 | | 1 2 2 1 | 2 1 1 2 | 8 4 | (-) 285 | 0.005271 | | 1 2 2 1 | 3 1 1 2 | 9 4 | (-) 293 | -0.004467 | | 1 2 2 1 | 4 1 1 2 | 10 4 | (-) 302 | 0.008883 | | 1 2 2 1 | 1 2 1 2 | 7 5 | (-) 279 | -0.005372 | | 1 2 2 1 | 2 2 1 2 | 8 5 | (-) 286 | 0.008556 | | 1 2 2 1 | 5 2 1 2 | 11 5 | (-) 313 | 0.003884 | | 1 2 2 1 | 4 3 1 2 | 10 6 | (-) 304 | -0.004181 | | 4 2 3 1 | 1 1 1 1 | 15 1 | (+) 359 | 0.003737 | | 4 2 3 1 | 1 1 1 1 | 15 1 | (-) 359 | 0.009173 | | 4 2 3 1 | 1 1 1 2 | 15 4 | (+) 362 | -0.005690 | | 4 2 3 1 | 1 1 1 2 | 15 4 | (-) 362 | -0.008883 | | 4 2 3 1 | 1 2 1 2 | 15 5 | (+) 363 | 0.002669 | | 4 2 3 1 | 1 3 1 2 | 15 6 | (-) 364 | 0.004181 | | 1 1 2 2 | 2 1 1 1 | 8 7 | (-) 288 | -0.003982 | | 1 1 2 2 | 4 1 1 1 | 10 7 | (-) 305 | -0.004908 | | 1 1 2 2 | 4 2 1 1 | 10 8 | (-) 306 | 0.006790 | | 1 1 2 2 | 5 4 1 1 | 11 10 | (-) 318 | -0.003115 | | 4 1 3 2 | 1 1 1 1 | 15 7 | (-) 365 | 0.004908 | | 4 1 3 2 | 1 2 1 1 | 15 8 | (-) 366 | -0.006790 | | 4 1 3 2 | 1 4 1 1 | 15 10 | (+) 368 | -0.007711 | | 4 1 3 2 | 1 5 1 1 | 15 11 | (-) 369 | -0.003115 | | 3 3 1 1 | 2 1 2 1 | 5 1 | (+) 384 | 0.003182 | | 3 3 1 1 | 2 1 2 1 | 5 1 | (-) 384 | 0.005954 | | 3 3 1 1 | 1 2 2 1 | 4 2 | (-) 381 | -0.002839 | | 3 3 1 1 | 2 1 2 2 | 5 4 | (-) 387 | -0.008365 | | 4 3 2 1 | 1 1 1 1 | 7 1 | (+) 395 | 0.003737 | | 4 3 2 1 | 1 1 1 1 | 7 1 | (-) 395 | 0.009172 | | 4 3 2 1 | 1 1 1 2 | 7 4 | (+) 398 | -0.005690 | | 4 3 2 1 | 1 1 1 2 | 7 4 | (-) 398 | -0.008883 | | 4 3 2 1 | 1 2 1 2 | 7 5 | (+) 399 | 0.002669 | | 4 3 2 1 | 1 3 1 2 | 7 6 | (-) 400 | 0.004181 | | 1 3 3 1 | 2 1 1 1 | 9 1 | (-) 410 | -0.005594 | | 1 3 3 1 | 3 1 1 1 | 10 1 | (-) 419 | 0.003825 | | 1 3 3 1 | 4 1 1 1 | 11 1 | (-) 429 | 0.009172 | | 1 3 3 1 | 5 1 1 1 | 12 1 | (-) 440 | -0.003584 | | 1 3 3 1 | 2 2 1 1 | 9 2 | (-) 411 | -0.003610 | | 1 3 3 1 | 2 1 1 2 | 9 4 | (-) 413 | 0.005271 | | 1 3 3 1 | 3 1 1 2 | 10 4 | (-) 422 | -0.004468 | | 1 3 3 1 | 4 1 1 2 | 11 4 | (-) 432 | -0.008883 | | 1 3 3 1 | 1 2 1 2 | 8 5 | (-) 406 | -0.005371 | | 1 3 3 1 | 2 2 1 2 | 9 5 | (-) 414 | 0.008557 | | 1 3 3 1 | 5 2 1 2 | 12 5 | (-) 444 | 0.003884 | | 1 3 3 1 | 4 3 1 2 | 11 6 | (-) 434 | 0.004181 | | 1 4 3 2 | 1 1 1 1 | 8 7 | (-) 408 | -0.004905 | | 1 4 3 2 | 2 1 1 1 | 9 7 | (-) 416 | 0.006790 | | 1 4 3 2 | 5 1 1 1 | 12 7 | (-) 446 | 0.003115 | | 1 1 3 3 | 2 1 1 1 | 9 8 | (-) 417 | -0.003989 | | 1 1 3 3 | 4 1 1 1 | 11 8 | (-) 436 | 0.004906 | | 1 1 3 3 | 4 2 1 1 | 11 9 | (-) 437 | -0.006790 | | 1 1 3 3 | 5 4 1 1 | 12 11 | (-) 450 | 0.003115 | | 4 4 1 1 | 1 1 2 1 | 2 1 | (-) 495 | -0.002983 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9696 Printed all single excitations greater than 0.199597 Printed all double excitations greater than 0.002539 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 465 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 7 Start vector guessed from diagonal ... selected element no. 8 Start vector guessed from diagonal ... selected element no. 9 SYMMETRY CLASS NR. 2 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4364803769 11.8772352355 2 0.6542011954 17.8017200775 3 0.8925984849 24.2888403169 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -457.728576430207397 @@ 2 2 -457.510855611734087 @@ 2 3 -457.272458322226441 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.8772 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0165 % Double Excitation Contribution : 1.9835 % ||T1||/||T2|| : 7.0297 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 7 | | 0.986987 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 3 1 2 | 2 11 | 152 | -0.049638 | | 2 1 1 1 | 1 6 2 2 | 4 14 | 199 | -0.028515 | | 1 1 2 1 | 2 2 1 2 | 8 10 | 143 | 0.029250 | | 1 1 2 1 | 8 2 1 2 | 14 10 | 149 | -0.065117 | | 1 3 2 3 | 3 2 1 1 | 9 21 | 309 | 0.028515 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9916 Printed all single excitations greater than 0.198007 Printed all double excitations greater than 0.028167 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.8017 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5538 % Double Excitation Contribution : 1.4462 % ||T1||/||T2|| : 8.2550 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 2 1 | 8 | | 0.977716 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 3 2 2 | 6 11 | 156 | -0.034500 | | 2 1 1 1 | 3 4 2 2 | 6 12 | 171 | -0.029750 | | 2 1 1 1 | 2 6 2 2 | 5 14 | 200 | -0.028049 | | 1 1 2 1 | 8 3 1 2 | 14 11 | 164 | 0.034873 | | 1 1 2 1 | 3 4 1 2 | 9 12 | 174 | -0.024332 | | 1 3 2 3 | 4 2 1 1 | 10 21 | 310 | 0.028049 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9805 Printed all single excitations greater than 0.198549 Printed all double excitations greater than 0.024052 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 24.2888 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0898 % Double Excitation Contribution : 1.9102 % ||T1||/||T2|| : 7.1660 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 3 1 | 9 | | 0.970389 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 5 2 2 | 6 13 | 186 | 0.029998 | | 2 1 1 1 | 2 6 1 2 | 2 14 | 197 | 0.027799 | | 1 1 2 1 | 8 3 1 2 | 14 11 | 164 | 0.027854 | | 1 1 2 1 | 1 5 1 2 | 7 13 | 187 | -0.045350 | | 1 1 2 1 | 7 5 1 2 | 13 13 | 193 | -0.028995 | | 1 1 2 1 | 8 5 1 2 | 14 13 | 194 | 0.028685 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9736 Printed all single excitations greater than 0.198081 Printed all double excitations greater than 0.027642 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 915 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 7 Start vector guessed from diagonal ... selected element no. 8 Start vector guessed from diagonal ... selected element no. 9 SYMMETRY CLASS NR. 2 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4203388855 11.4380029129 2 0.6031321159 16.4120597354 3 0.8579823612 23.3468876764 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -457.744717921550205 @@ 2 2 -457.561924691181218 @@ 2 3 -457.307074445876935 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.4380 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4066 % Double Excitation Contribution (+/-): 0.1631 % / 0.4303 % ||T1||/||T2|| : 12.9431 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 7 | | 0.990849 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 3 1 2 | 2 11 | (+) 152 | -0.018956 | | 2 1 1 1 | 2 3 1 2 | 2 11 | (-) 152 | 0.024478 | | 2 1 1 1 | 2 5 2 2 | 5 13 | (+) 185 | -0.016817 | | 1 1 2 1 | 8 2 1 2 | 14 10 | (-) 149 | 0.025640 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9918 Printed all single excitations greater than 0.199406 Printed all double excitations greater than 0.015406 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.4121 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.6657 % Double Excitation Contribution (+/-): 0.0719 % / 0.2624 % ||T1||/||T2|| : 17.2658 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 2 1 | 8 | | 0.967002 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 4 2 2 | 6 12 | (-) 171 | 0.016250 | | 2 1 1 1 | 2 6 2 2 | 5 14 | (-) 200 | -0.013417 | | 1 3 2 3 | 4 2 1 1 | 10 21 | (-) 310 | 0.013417 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9673 Printed all single excitations greater than 0.199665 Printed all double excitations greater than 0.011564 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 23.3469 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.5095 % Double Excitation Contribution (+/-): 0.1117 % / 0.3788 % ||T1||/||T2|| : 14.2434 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 2 1 | 8 | | 0.209120 | | 1 2 | 3 1 | 9 | | 0.950599 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 5 2 2 | 6 13 | (-) 186 | -0.016415 | | 1 1 2 1 | 1 5 1 2 | 7 13 | (-) 187 | 0.015515 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9736 Printed all single excitations greater than 0.199509 Printed all double excitations greater than 0.014007 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 465 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 8 Start vector guessed from diagonal ... selected element no. 9 Start vector guessed from diagonal ... selected element no. 10 SYMMETRY CLASS NR. 3 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4364803769 11.8772352355 2 0.6542011954 17.8017200775 3 0.8925984849 24.2888403169 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -457.728576430207397 @@ 3 2 -457.510855611734144 @@ 3 3 -457.272458322226441 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.8772 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0165 % Double Excitation Contribution : 1.9835 % ||T1||/||T2|| : 7.0297 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 8 | | 0.986987 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 3 4 2 2 | 6 12 | 171 | -0.049638 | | 1 1 3 1 | 6 1 1 2 | 13 9 | 133 | 0.028515 | | 1 1 3 1 | 8 3 1 2 | 15 11 | 165 | 0.029250 | | 1 1 3 1 | 2 4 1 2 | 9 12 | 174 | -0.065117 | | 1 1 3 1 | 4 7 1 2 | 11 15 | 221 | 0.028515 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9916 Printed all single excitations greater than 0.198007 Printed all double excitations greater than 0.028167 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.8017 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5538 % Double Excitation Contribution : 1.4462 % ||T1||/||T2|| : 8.2550 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 2 1 | 9 | | 0.977716 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 3 5 2 2 | 6 13 | 186 | 0.034873 | | 3 1 1 1 | 1 6 1 2 | 1 14 | 196 | -0.029750 | | 1 1 3 1 | 7 1 1 2 | 14 9 | 134 | 0.028049 | | 1 1 3 1 | 6 4 1 2 | 13 12 | 178 | -0.034500 | | 1 1 3 1 | 6 5 1 2 | 13 13 | 193 | -0.024332 | | 1 1 3 1 | 5 7 1 2 | 12 15 | 222 | 0.028049 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9805 Printed all single excitations greater than 0.198549 Printed all double excitations greater than 0.024052 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 24.2888 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0898 % Double Excitation Contribution : 1.9102 % ||T1||/||T2|| : 7.1660 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 3 1 | 10 | | 0.970389 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 3 5 2 2 | 6 13 | 186 | 0.027854 | | 3 1 1 1 | 3 7 2 2 | 6 15 | 216 | 0.027799 | | 1 1 3 1 | 6 6 1 2 | 13 14 | 208 | 0.029998 | | 1 1 3 1 | 7 6 1 2 | 14 14 | 209 | -0.045350 | | 1 1 3 1 | 1 7 1 2 | 8 15 | 218 | -0.028995 | | 1 1 3 1 | 2 7 1 2 | 9 15 | 219 | 0.028685 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9736 Printed all single excitations greater than 0.198081 Printed all double excitations greater than 0.027642 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 915 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 8 Start vector guessed from diagonal ... selected element no. 9 Start vector guessed from diagonal ... selected element no. 10 SYMMETRY CLASS NR. 3 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4203388855 11.4380029129 2 0.6031321159 16.4120597354 3 0.8579823612 23.3468876764 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -457.744717921550205 @@ 3 2 -457.561924691181218 @@ 3 3 -457.307074445876935 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.4380 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4066 % Double Excitation Contribution (+/-): 0.1631 % / 0.4303 % ||T1||/||T2|| : 12.9431 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 8 | | 0.990849 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 3 4 2 2 | 6 12 | (-) 171 | 0.024478 | | 1 1 3 1 | 2 4 1 2 | 9 12 | (-) 174 | 0.025640 | | 1 1 3 1 | 5 6 1 2 | 12 14 | (+) 207 | -0.016817 | | 4 1 1 2 | 1 5 2 1 | 2 11 | (+) 412 | 0.018956 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9918 Printed all single excitations greater than 0.199406 Printed all double excitations greater than 0.015406 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.4121 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.6657 % Double Excitation Contribution (+/-): 0.0719 % / 0.2624 % ||T1||/||T2|| : 17.2658 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 2 1 | 9 | | 0.967002 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 6 1 2 | 1 14 | (-) 196 | 0.016250 | | 1 1 3 1 | 7 1 1 2 | 14 9 | (-) 134 | 0.013417 | | 1 1 3 1 | 5 7 1 2 | 12 15 | (-) 222 | 0.013417 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9673 Printed all single excitations greater than 0.199665 Printed all double excitations greater than 0.011564 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 23.3469 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.5095 % Double Excitation Contribution (+/-): 0.1117 % / 0.3788 % ||T1||/||T2|| : 14.2434 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 2 1 | 9 | | 0.209120 | | 1 3 | 3 1 | 10 | | 0.950599 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 6 6 1 2 | 13 14 | (-) 208 | -0.016415 | | 1 1 3 1 | 7 6 1 2 | 14 14 | (-) 209 | 0.015515 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9736 Printed all single excitations greater than 0.199509 Printed all double excitations greater than 0.014007 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 409 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 3 Start vector guessed from diagonal ... selected element no. 6 Start vector guessed from diagonal ... selected element no. 7 SYMMETRY CLASS NR. 4 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.8469163197 23.0457653696 2 0.8472320266 23.0543561914 3 0.9666247714 26.3031980401 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -457.318140487370556 @@ 4 2 -457.317824780471199 @@ 4 3 -457.198432035741348 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 23.0458 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6343 % Double Excitation Contribution : 1.3657 % ||T1||/||T2|| : 8.4984 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 6 | | -0.698534 | | 3 2 | 1 1 | 3 | | 0.698548 | +-----------------------------------------------------------------------------+ | 1 2 3 1 | 3 1 1 1 | 10 1 | 10 | -0.024992 | | 1 2 3 1 | 8 1 1 1 | 15 1 | 15 | 0.024992 | | 3 1 1 2 | 1 1 1 1 | 1 7 | 91 | -0.024992 | | 3 1 1 2 | 1 5 1 1 | 1 11 | 151 | -0.024992 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9891 Printed all single excitations greater than 0.198630 Printed all double excitations greater than 0.023373 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 23.0544 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5847 % Double Excitation Contribution : 1.4153 % ||T1||/||T2|| : 8.3461 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 6 | | 0.699944 | | 3 2 | 1 1 | 3 | | 0.699871 | +-----------------------------------------------------------------------------+ | 1 2 3 1 | 3 1 1 1 | 10 1 | 10 | -0.025014 | | 3 1 1 2 | 1 5 1 1 | 1 11 | 151 | 0.025018 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9905 Printed all single excitations greater than 0.198580 Printed all double excitations greater than 0.023793 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 26.3032 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6543 % Double Excitation Contribution : 1.3457 % ||T1||/||T2|| : 8.5621 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 2 1 | 7 | | 0.698868 | | 3 2 | 2 1 | 4 | | -0.698869 | +-----------------------------------------------------------------------------+ | 1 2 3 1 | 3 2 1 1 | 10 2 | 25 | 0.026034 | | 1 2 3 1 | 8 2 1 1 | 15 2 | 30 | -0.026034 | | 3 1 1 2 | 2 1 1 1 | 2 7 | 92 | 0.026033 | | 3 1 1 2 | 2 5 1 1 | 2 11 | 152 | 0.026033 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9897 Printed all single excitations greater than 0.198650 Printed all double excitations greater than 0.023201 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 810 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 3 Start vector guessed from diagonal ... selected element no. 6 Start vector guessed from diagonal ... selected element no. 7 SYMMETRY CLASS NR. 4 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.8095706285 22.0295374183 2 0.8490003816 23.1024755775 3 0.9225976247 25.1051584376 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -457.355486178551303 @@ 4 2 -457.316056425512784 @@ 4 3 -457.242459182364883 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 22.0295 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.6431 % Double Excitation Contribution (+/-): 0.0866 % / 0.2703 % ||T1||/||T2|| : 16.7091 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 6 | | 0.700637 | | 3 2 | 1 1 | 3 | | 0.700638 | +-----------------------------------------------------------------------------+ | 4 1 2 2 | 1 5 1 1 | 7 11 | (+) 157 | 0.012725 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9909 Printed all single excitations greater than 0.199643 Printed all double excitations greater than 0.011948 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 23.1025 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.5834 % Double Excitation Contribution (+/-): 0.0857 % / 0.3309 % ||T1||/||T2|| : 15.4601 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 6 | | 0.702067 | | 3 2 | 1 1 | 3 | | -0.702067 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.010549 | | 3 2 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.004014 | | 3 2 1 1 | 2 1 2 1 | 5 1 | (-) 5 | 0.008201 | | 3 2 1 1 | 1 2 1 1 | 1 2 | (-) 16 | 0.004014 | | 3 2 1 1 | 1 2 2 1 | 4 2 | (-) 19 | 0.003180 | | 3 2 1 1 | 1 1 1 2 | 1 4 | (+) 46 | -0.003818 | | 3 2 1 1 | 2 1 1 2 | 2 4 | (+) 47 | 0.005379 | | 3 2 1 1 | 2 1 1 2 | 2 4 | (-) 47 | 0.003180 | | 3 2 1 1 | 2 1 2 2 | 5 4 | (-) 50 | -0.008085 | | 3 2 1 1 | 1 2 1 2 | 1 5 | (+) 61 | 0.005379 | | 3 2 1 1 | 1 2 1 2 | 1 5 | (-) 61 | 0.008201 | | 3 2 1 1 | 1 2 2 2 | 4 5 | (-) 64 | -0.008085 | | 4 2 2 1 | 1 2 1 2 | 7 5 | (-) 67 | -0.005936 | | 1 2 3 1 | 1 1 1 1 | 8 1 | (-) 8 | -0.006824 | | 1 2 3 1 | 2 1 1 1 | 9 1 | (-) 9 | 0.005045 | | 1 2 3 1 | 3 1 1 1 | 10 1 | (-) 10 | -0.007173 | | 1 2 3 1 | 4 1 1 1 | 11 1 | (-) 11 | -0.004983 | | 1 2 3 1 | 8 1 1 1 | 15 1 | (+) 15 | -0.005441 | | 1 2 3 1 | 8 1 1 1 | 15 1 | (-) 15 | 0.007173 | | 1 2 3 1 | 1 1 1 2 | 8 4 | (-) 53 | 0.004036 | | 1 2 3 1 | 2 1 1 2 | 9 4 | (-) 54 | -0.003674 | | 1 2 3 1 | 3 1 1 2 | 10 4 | (-) 55 | 0.006825 | | 1 2 3 1 | 8 1 1 2 | 15 4 | (-) 60 | -0.006825 | | 1 2 3 1 | 1 2 1 2 | 8 5 | (-) 68 | 0.002925 | | 1 2 3 1 | 3 2 1 2 | 10 5 | (-) 70 | -0.003004 | | 1 2 3 1 | 4 2 1 2 | 11 5 | (-) 71 | 0.004464 | | 1 2 3 1 | 8 2 1 2 | 15 5 | (-) 75 | 0.003004 | | 3 1 1 2 | 1 1 1 1 | 1 7 | (+) 91 | 0.005441 | | 3 1 1 2 | 1 1 1 1 | 1 7 | (-) 91 | 0.007173 | | 3 1 1 2 | 1 1 2 1 | 4 7 | (-) 94 | -0.006825 | | 3 1 1 2 | 2 1 2 1 | 5 7 | (-) 95 | 0.003004 | | 3 1 1 2 | 2 2 2 1 | 5 8 | (-) 110 | -0.005936 | | 3 1 1 2 | 1 3 1 1 | 1 9 | (-) 121 | -0.006824 | | 3 1 1 2 | 1 3 2 1 | 4 9 | (-) 124 | 0.004036 | | 3 1 1 2 | 2 3 2 1 | 5 9 | (-) 125 | 0.002925 | | 3 1 1 2 | 1 4 1 1 | 1 10 | (-) 136 | 0.005045 | | 3 1 1 2 | 1 4 2 1 | 4 10 | (-) 139 | -0.003674 | | 3 1 1 2 | 1 5 1 1 | 1 11 | (-) 151 | 0.007173 | | 3 1 1 2 | 1 5 2 1 | 4 11 | (-) 154 | -0.006825 | | 3 1 1 2 | 2 5 2 1 | 5 11 | (-) 155 | 0.003004 | | 3 1 1 2 | 1 6 1 1 | 1 12 | (-) 166 | -0.004983 | | 3 1 1 2 | 2 6 2 1 | 5 12 | (-) 170 | 0.004464 | | 4 1 2 2 | 1 1 1 1 | 7 7 | (-) 97 | -0.006586 | | 4 1 2 2 | 1 2 1 1 | 7 8 | (-) 112 | 0.011048 | | 4 1 2 2 | 1 3 1 1 | 7 9 | (+) 127 | 0.011081 | | 4 1 2 2 | 1 3 1 1 | 7 9 | (-) 127 | 0.006409 | | 4 1 2 2 | 1 4 1 1 | 7 10 | (+) 142 | -0.006981 | | 4 1 2 2 | 1 4 1 1 | 7 10 | (-) 142 | -0.006819 | | 4 1 2 2 | 1 5 1 1 | 7 11 | (-) 157 | -0.006586 | | 1 1 3 2 | 2 1 1 1 | 9 7 | (-) 99 | 0.002758 | | 1 1 3 2 | 3 1 1 1 | 10 7 | (-) 100 | -0.004904 | | 1 1 3 2 | 4 1 1 1 | 11 7 | (-) 101 | 0.004188 | | 1 1 3 2 | 8 1 1 1 | 15 7 | (-) 105 | 0.008980 | | 1 1 3 2 | 1 2 1 1 | 8 8 | (-) 113 | 0.006409 | | 1 1 3 2 | 2 2 1 1 | 9 8 | (-) 114 | -0.006819 | | 1 1 3 2 | 3 2 1 1 | 10 8 | (-) 115 | 0.006586 | | 1 1 3 2 | 8 2 1 1 | 15 8 | (-) 120 | -0.006586 | | 1 1 3 2 | 4 3 1 1 | 11 9 | (-) 131 | -0.005298 | | 1 1 3 2 | 1 4 1 1 | 8 10 | (+) 143 | 0.003681 | | 1 1 3 2 | 2 4 1 1 | 9 10 | (-) 144 | 0.002872 | | 1 1 3 2 | 3 4 1 1 | 10 10 | (-) 145 | -0.002758 | | 1 1 3 2 | 4 4 1 1 | 11 10 | (-) 146 | 0.004579 | | 1 1 3 2 | 8 4 1 1 | 15 10 | (-) 150 | 0.002758 | | 1 1 3 2 | 2 5 1 1 | 9 11 | (-) 159 | 0.002758 | | 1 1 3 2 | 3 5 1 1 | 10 11 | (-) 160 | -0.008980 | | 1 1 3 2 | 4 5 1 1 | 11 11 | (-) 161 | 0.004188 | | 1 1 3 2 | 8 5 1 1 | 15 11 | (-) 165 | 0.004904 | | 1 1 3 2 | 1 6 1 1 | 8 12 | (+) 173 | 0.005424 | | 1 1 3 2 | 1 6 1 1 | 8 12 | (-) 173 | -0.005298 | | 1 1 3 2 | 2 6 1 1 | 9 12 | (+) 174 | -0.004273 | | 1 1 3 2 | 2 6 1 1 | 9 12 | (-) 174 | 0.004579 | | 1 1 3 2 | 3 6 1 1 | 10 12 | (-) 175 | -0.004188 | | 1 1 3 2 | 4 6 1 1 | 11 12 | (-) 176 | -0.003054 | | 1 1 3 2 | 8 6 1 1 | 15 12 | (-) 180 | 0.004188 | | 4 1 1 1 | 1 3 1 1 | 1 3 | (-) 242 | 0.007126 | | 4 1 1 1 | 1 6 2 1 | 2 6 | (-) 267 | 0.005552 | | 4 1 1 1 | 1 7 1 1 | 1 7 | (+) 274 | 0.002652 | | 4 1 1 1 | 1 1 1 2 | 1 9 | (-) 290 | -0.003914 | | 4 1 1 1 | 1 7 1 2 | 1 15 | (+) 338 | -0.003878 | | 4 1 1 1 | 1 7 2 2 | 2 15 | (+) 339 | -0.005441 | | 4 1 1 1 | 1 7 2 2 | 2 15 | (-) 339 | -0.007126 | | 4 1 1 1 | 1 8 1 2 | 1 16 | (+) 346 | 0.005711 | | 4 1 1 1 | 1 8 1 2 | 1 16 | (-) 346 | -0.004557 | | 4 1 1 1 | 1 8 2 2 | 2 16 | (-) 347 | 0.005552 | | 3 1 2 1 | 2 3 1 1 | 4 3 | (-) 245 | -0.007126 | | 3 1 2 1 | 3 6 1 1 | 5 6 | (+) 270 | -0.004407 | | 3 1 2 1 | 3 8 1 1 | 5 8 | (-) 286 | -0.011677 | | 3 1 2 1 | 2 1 1 2 | 4 9 | (-) 293 | 0.002596 | | 3 1 2 1 | 1 2 1 2 | 3 10 | (+) 300 | 0.004611 | | 3 1 2 1 | 2 2 1 2 | 4 10 | (+) 301 | -0.005753 | | 3 1 2 1 | 2 3 1 2 | 4 11 | (-) 309 | 0.002862 | | 3 1 2 1 | 3 6 1 2 | 5 14 | (-) 334 | -0.002990 | | 3 1 2 1 | 1 7 1 2 | 3 15 | (+) 340 | -0.002652 | | 2 1 3 1 | 2 5 1 1 | 7 5 | (-) 264 | -0.005552 | | 2 1 3 1 | 1 6 1 1 | 6 6 | (+) 271 | -0.003461 | | 2 1 3 1 | 2 6 1 1 | 7 6 | (+) 272 | 0.003878 | | 2 1 3 1 | 3 6 1 1 | 8 6 | (+) 273 | -0.005441 | | 2 1 3 1 | 3 6 1 1 | 8 6 | (-) 273 | -0.007126 | | 2 1 3 1 | 1 7 1 1 | 6 7 | (-) 279 | 0.004370 | | 2 1 3 1 | 2 7 1 1 | 7 7 | (+) 280 | -0.005711 | | 2 1 3 1 | 2 7 1 1 | 7 7 | (-) 280 | 0.004557 | | 2 1 3 1 | 3 7 1 1 | 8 7 | (-) 281 | 0.005552 | | 2 1 3 1 | 3 8 1 1 | 8 8 | (-) 289 | -0.004419 | | 2 1 3 1 | 2 2 1 2 | 7 10 | (+) 304 | -0.004947 | | 2 1 3 1 | 1 3 1 2 | 6 11 | (-) 311 | -0.003038 | | 2 1 3 1 | 2 3 1 2 | 7 11 | (-) 312 | 0.005680 | | 2 1 3 1 | 2 6 1 2 | 7 14 | (+) 336 | 0.004407 | | 2 1 3 1 | 3 6 1 2 | 8 14 | (+) 337 | 0.003461 | | 2 1 3 1 | 3 7 1 2 | 8 15 | (-) 345 | -0.004370 | | 2 1 3 1 | 2 8 1 2 | 7 16 | (-) 352 | 0.004419 | | 2 1 3 1 | 3 8 1 2 | 8 16 | (-) 353 | 0.003914 | | 4 2 1 2 | 1 1 2 1 | 2 17 | (-) 355 | 0.011677 | | 4 2 1 2 | 1 3 1 1 | 1 19 | (+) 370 | 0.004947 | | 3 2 2 2 | 3 2 1 1 | 5 18 | (+) 366 | -0.004611 | | 3 2 2 2 | 3 3 1 1 | 5 19 | (-) 374 | 0.003038 | | 2 2 3 2 | 1 1 1 1 | 6 17 | (-) 359 | -0.002596 | | 2 2 3 2 | 1 2 1 1 | 6 18 | (+) 367 | 0.005753 | | 2 2 3 2 | 1 3 1 1 | 6 19 | (-) 375 | -0.005680 | | 4 3 1 3 | 1 1 1 1 | 1 20 | (-) 378 | -0.002862 | | 3 3 2 3 | 2 3 1 1 | 4 22 | (-) 397 | 0.002990 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9948 Printed all single excitations greater than 0.199583 Printed all double excitations greater than 0.002582 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 25.1052 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.7275 % Double Excitation Contribution (+/-): 0.0546 % / 0.2179 % ||T1||/||T2|| : 19.1288 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 2 1 | 7 | | 0.695107 | | 3 2 | 2 1 | 4 | | 0.695108 | +-----------------------------------------------------------------------------+ | 1 2 3 1 | 8 2 1 1 | 15 2 | (-) 30 | -0.012132 | | 3 1 1 2 | 2 1 1 1 | 2 7 | (-) 92 | 0.012133 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9832 Printed all single excitations greater than 0.199727 Printed all double excitations greater than 0.010441 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 22 Number of t2 amplitudes : 529 Total number of amplitudes in ccsd : 551 Iter. 1: Coupled cluster RSTAR energy : -458.1650568070917302 Iter. 1: Coupled cluster CCSD energy : -458.1775057311643877 Iter. 2: Coupled cluster CCSD energy : -458.1797613035130325 Iter. 3: Coupled cluster CCSD energy : -458.1798413912797514 Iter. 4: Coupled cluster CCSD energy : -458.1798314355530124 Iter. 5: Coupled cluster CCSD energy : -458.1798317319294824 Iter. 6: Coupled cluster CCSD energy : -458.1798321393088145 Iter. 7: Coupled cluster CCSD energy : -458.1798320859683713 Iter. 8: Coupled cluster CCSD energy : -458.1798320867193866 CCSD energy converged to within 0.10D-07 is -458.179832086719 Final 2-norm of the CC vector function: 3.70729140D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -458.0196401637 Total RSTAR energy: -458.1650568071 Total CCSD energy: -458.1798320867 +--------------------------------------------+ ! 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: 551 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 0.6016770620 16.3724657054 2 0.8119362917 22.0939103873 3 0.8420996418 22.9146968966 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -457.578155024683952 @@ 1 2 -457.367895795026186 @@ 1 3 -457.337732444899984 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.3725 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.1329 % Double Excitation Contribution : 4.8671 % ||T1||/||T2|| : 4.4211 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 9 | | 0.972281 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 2 2 | 11 9 | 64 | 0.084873 | | 2 1 2 1 | 1 1 1 2 | 17 9 | 145 | -0.055310 | | 2 1 2 1 | 2 1 1 2 | 18 9 | 162 | -0.067089 | | 3 1 3 1 | 1 1 1 2 | 20 9 | 199 | -0.055310 | | 3 1 3 1 | 2 1 1 2 | 21 9 | 219 | -0.067089 | | 1 2 2 1 | 1 2 1 2 | 7 5 | 279 | -0.045283 | | 1 3 3 1 | 1 2 1 2 | 8 5 | 406 | -0.045283 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9858 Printed all single excitations greater than 0.195072 Printed all double excitations greater than 0.044123 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 22.0939 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.8175 % Double Excitation Contribution : 4.1825 % ||T1||/||T2|| : 4.7863 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 2 | 10 | | 0.887863 | | 2 2 | 1 1 | 17 | | 0.255859 | | 3 3 | 1 1 | 20 | | 0.255859 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 2 2 2 | 11 10 | 65 | 0.081167 | | 1 2 2 1 | 2 2 1 2 | 8 5 | 286 | -0.046767 | | 1 1 2 2 | 4 2 1 1 | 10 8 | 306 | 0.043984 | | 4 1 3 2 | 1 2 1 1 | 15 8 | 366 | -0.043984 | | 1 3 3 1 | 2 2 1 2 | 9 5 | 414 | -0.046767 | | 1 4 3 2 | 2 1 1 1 | 9 7 | 416 | -0.043984 | | 1 1 3 3 | 4 2 1 1 | 11 9 | 437 | -0.043984 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9685 Printed all single excitations greater than 0.195773 Printed all double excitations greater than 0.040902 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 22.9147 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.5425 % Double Excitation Contribution : 2.4575 % ||T1||/||T2|| : 6.3001 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 17 | | -0.696709 | | 3 3 | 1 1 | 20 | | 0.696709 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 1 1 1 | 17 1 | 137 | -0.008382 | | 2 1 2 1 | 1 1 1 2 | 17 9 | 145 | 0.007199 | | 2 1 2 1 | 1 2 1 2 | 17 10 | 146 | -0.013388 | | 2 1 2 1 | 1 3 1 2 | 17 11 | 147 | -0.011278 | | 3 1 3 1 | 1 1 1 1 | 20 1 | 191 | 0.008382 | | 3 1 3 1 | 1 1 1 2 | 20 9 | 199 | -0.007199 | | 3 1 3 1 | 1 2 1 2 | 20 10 | 200 | 0.013388 | | 3 1 3 1 | 1 3 1 2 | 20 11 | 201 | 0.011278 | | 2 2 2 2 | 1 1 1 1 | 17 17 | 153 | 0.028307 | | 2 2 2 2 | 2 1 1 1 | 18 17 | 170 | 0.015141 | | 2 2 2 2 | 2 2 1 1 | 18 18 | 171 | -0.015007 | | 2 2 2 2 | 3 2 1 1 | 19 18 | 189 | 0.008455 | | 3 3 3 3 | 1 1 1 1 | 20 20 | 210 | -0.028307 | | 3 3 3 3 | 2 1 1 1 | 21 20 | 230 | -0.015141 | | 3 3 3 3 | 2 2 1 1 | 21 21 | 231 | 0.015007 | | 3 3 3 3 | 3 2 1 1 | 22 21 | 252 | -0.008455 | | 2 2 1 1 | 1 1 1 1 | 1 1 | 254 | 0.011970 | | 2 2 1 1 | 2 1 1 1 | 2 1 | 255 | -0.010254 | | 2 2 1 1 | 2 1 2 1 | 5 1 | 264 | -0.018750 | | 2 2 1 1 | 1 2 2 1 | 4 2 | 261 | -0.009464 | | 2 2 1 1 | 2 1 2 2 | 5 4 | 267 | 0.022019 | | 2 2 1 1 | 3 1 2 2 | 6 4 | 272 | 0.006475 | | 1 2 2 1 | 2 1 1 1 | 8 1 | 282 | 0.013850 | | 1 2 2 1 | 3 1 1 1 | 9 1 | 290 | -0.008079 | | 1 2 2 1 | 4 1 1 1 | 10 1 | 299 | 0.017062 | | 1 2 2 1 | 1 1 1 2 | 7 4 | 278 | 0.007982 | | 1 2 2 1 | 2 1 1 2 | 8 4 | 285 | -0.012367 | | 1 2 2 1 | 4 1 1 2 | 10 4 | 302 | -0.017240 | | 1 2 2 1 | 1 2 1 2 | 7 5 | 279 | -0.012385 | | 1 2 2 1 | 2 2 1 2 | 8 5 | 286 | 0.008471 | | 1 2 2 1 | 3 2 1 2 | 9 5 | 294 | 0.006297 | | 1 2 2 1 | 4 2 1 2 | 10 5 | 303 | 0.007707 | | 1 2 2 1 | 5 2 1 2 | 11 5 | 313 | 0.009599 | | 4 2 3 1 | 1 1 1 1 | 15 1 | 359 | -0.029266 | | 4 2 3 1 | 1 1 1 2 | 15 4 | 362 | 0.020238 | | 1 1 2 2 | 1 1 1 1 | 7 7 | 281 | 0.023522 | | 1 1 2 2 | 2 1 1 1 | 8 7 | 288 | 0.024458 | | 1 1 2 2 | 3 1 1 1 | 9 7 | 296 | -0.030687 | | 1 1 2 2 | 4 1 1 1 | 10 7 | 305 | 0.028415 | | 1 1 2 2 | 4 2 1 1 | 10 8 | 306 | -0.019250 | | 1 1 2 2 | 5 2 1 1 | 11 8 | 316 | -0.015014 | | 1 1 2 2 | 5 3 1 1 | 11 9 | 317 | 0.014330 | | 1 1 2 2 | 4 4 1 1 | 10 10 | 308 | -0.013209 | | 1 1 2 2 | 5 4 1 1 | 11 10 | 318 | -0.022867 | | 4 1 3 2 | 1 1 1 1 | 15 7 | 365 | -0.014322 | | 4 1 3 2 | 1 5 1 1 | 15 11 | 369 | 0.008727 | | 4 4 3 3 | 1 1 1 1 | 15 15 | 373 | 0.012988 | | 3 3 1 1 | 1 1 1 1 | 1 1 | 374 | -0.011970 | | 3 3 1 1 | 2 1 1 1 | 2 1 | 375 | 0.010254 | | 3 3 1 1 | 2 1 2 1 | 5 1 | 384 | 0.018750 | | 3 3 1 1 | 1 2 2 1 | 4 2 | 381 | 0.009464 | | 3 3 1 1 | 2 1 2 2 | 5 4 | 387 | -0.022019 | | 3 3 1 1 | 3 1 2 2 | 6 4 | 392 | -0.006475 | | 4 3 2 1 | 1 1 1 1 | 7 1 | 395 | 0.029266 | | 4 3 2 1 | 1 1 1 2 | 7 4 | 398 | -0.020238 | | 1 3 3 1 | 2 1 1 1 | 9 1 | 410 | -0.013850 | | 1 3 3 1 | 3 1 1 1 | 10 1 | 419 | 0.008079 | | 1 3 3 1 | 4 1 1 1 | 11 1 | 429 | 0.017062 | | 1 3 3 1 | 1 1 1 2 | 8 4 | 405 | -0.007982 | | 1 3 3 1 | 2 1 1 2 | 9 4 | 413 | 0.012367 | | 1 3 3 1 | 4 1 1 2 | 11 4 | 432 | -0.017240 | | 1 3 3 1 | 1 2 1 2 | 8 5 | 406 | 0.012385 | | 1 3 3 1 | 2 2 1 2 | 9 5 | 414 | -0.008471 | | 1 3 3 1 | 3 2 1 2 | 10 5 | 423 | -0.006297 | | 1 3 3 1 | 4 2 1 2 | 11 5 | 433 | 0.007707 | | 1 3 3 1 | 5 2 1 2 | 12 5 | 444 | -0.009599 | | 4 4 2 2 | 1 1 1 1 | 7 7 | 401 | -0.012988 | | 1 4 3 2 | 1 1 1 1 | 8 7 | 408 | 0.014322 | | 1 4 3 2 | 5 1 1 1 | 12 7 | 446 | -0.008727 | | 1 1 3 3 | 1 1 1 1 | 8 8 | 409 | -0.023522 | | 1 1 3 3 | 2 1 1 1 | 9 8 | 417 | -0.024458 | | 1 1 3 3 | 3 1 1 1 | 10 8 | 426 | 0.030687 | | 1 1 3 3 | 4 1 1 1 | 11 8 | 436 | 0.028416 | | 1 1 3 3 | 4 2 1 1 | 11 9 | 437 | -0.019250 | | 1 1 3 3 | 5 2 1 1 | 12 9 | 448 | 0.015014 | | 1 1 3 3 | 5 3 1 1 | 12 10 | 449 | -0.014330 | | 1 1 3 3 | 4 4 1 1 | 11 11 | 439 | 0.013209 | | 1 1 3 3 | 5 4 1 1 | 12 11 | 450 | -0.022867 | | 3 4 2 1 | 1 1 1 1 | 3 1 | 497 | 0.021157 | | 3 4 2 1 | 1 1 1 2 | 3 2 | 498 | -0.018036 | | 2 4 3 1 | 1 1 1 1 | 6 1 | 509 | -0.021157 | | 2 4 3 1 | 1 1 1 2 | 6 2 | 510 | 0.018036 | | 3 3 2 2 | 1 1 1 1 | 3 3 | 499 | -0.006305 | | 2 2 3 3 | 1 1 1 1 | 6 6 | 514 | 0.006305 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9968 Printed all single excitations greater than 0.197527 Printed all double excitations greater than 0.006271 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 1080 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 0.5867107300 15.9652110935 2 0.7275254792 19.7969753361 3 0.7778391673 21.1660804341 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -457.593121356742643 @@ 1 2 -457.452306607553396 @@ 1 3 -457.401992919450322 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.9652 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6964 % Double Excitation Contribution (+/-): 0.2150 % / 1.0886 % ||T1||/||T2|| : 8.7013 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 9 | | 0.979956 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 2 2 | 11 9 | (-) 64 | 0.038041 | | 2 1 2 1 | 1 1 1 2 | 17 9 | (-) 145 | -0.028559 | | 2 1 2 1 | 2 1 1 2 | 18 9 | (-) 162 | -0.033260 | | 3 1 3 1 | 1 1 1 2 | 20 9 | (-) 199 | -0.028559 | | 3 1 3 1 | 2 1 1 2 | 21 9 | (-) 219 | -0.033260 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9827 Printed all single excitations greater than 0.198692 Printed all double excitations greater than 0.022835 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.7970 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4160 % Double Excitation Contribution (+/-): 0.1132 % / 0.4708 % ||T1||/||T2|| : 13.0476 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 2 | 10 | | 0.824505 | | 2 2 | 1 1 | 17 | | -0.367439 | | 3 3 | 1 1 | 20 | | -0.367440 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 2 2 2 | 11 10 | (-) 65 | 0.018095 | | 2 1 2 1 | 2 2 1 1 | 18 2 | (-) 155 | 0.017012 | | 2 1 2 1 | 2 2 1 2 | 18 10 | (-) 163 | -0.015779 | | 3 1 3 1 | 2 2 1 1 | 21 2 | (-) 212 | 0.017012 | | 3 1 3 1 | 2 2 1 2 | 21 10 | (-) 220 | -0.015779 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9753 Printed all single excitations greater than 0.199415 Printed all double excitations greater than 0.015284 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 21.1661 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3489 % Double Excitation Contribution (+/-): 0.1172 % / 0.5339 % ||T1||/||T2|| : 12.3529 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 2 | 10 | | 0.500698 | | 2 2 | 1 1 | 17 | | 0.587709 | | 3 3 | 1 1 | 20 | | 0.587700 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 1 | 10 1 | (-) 46 | -0.006436 | | 1 1 1 1 | 1 2 2 1 | 9 2 | (-) 38 | 0.006063 | | 1 1 1 1 | 2 2 2 1 | 10 2 | (-) 47 | 0.009852 | | 1 1 1 1 | 3 2 2 1 | 11 2 | (-) 57 | -0.008809 | | 1 1 1 1 | 8 2 2 1 | 16 2 | (-) 122 | 0.003239 | | 1 1 1 1 | 1 3 2 1 | 9 3 | (-) 39 | -0.003991 | | 1 1 1 1 | 4 4 2 1 | 12 4 | (-) 70 | -0.004135 | | 1 1 1 1 | 3 2 2 2 | 11 10 | (-) 65 | 0.012714 | | 2 1 2 1 | 1 1 1 1 | 17 1 | (+) 137 | 0.005785 | | 2 1 2 1 | 2 1 1 1 | 18 1 | (-) 154 | -0.003536 | | 2 1 2 1 | 2 2 1 1 | 18 2 | (+) 155 | 0.006459 | | 2 1 2 1 | 2 2 1 1 | 18 2 | (-) 155 | 0.007645 | | 2 1 2 1 | 1 4 1 1 | 17 4 | (+) 140 | 0.003929 | | 2 1 2 1 | 1 1 1 2 | 17 9 | (+) 145 | 0.004722 | | 2 1 2 1 | 1 1 1 2 | 17 9 | (-) 145 | 0.006575 | | 2 1 2 1 | 2 1 1 2 | 18 9 | (+) 162 | -0.005201 | | 2 1 2 1 | 2 1 1 2 | 18 9 | (-) 162 | -0.004052 | | 2 1 2 1 | 1 2 1 2 | 17 10 | (+) 146 | -0.004676 | | 2 1 2 1 | 1 2 1 2 | 17 10 | (-) 146 | -0.011948 | | 2 1 2 1 | 2 2 1 2 | 18 10 | (+) 163 | 0.006363 | | 2 1 2 1 | 2 2 1 2 | 18 10 | (-) 163 | -0.011962 | | 2 1 2 1 | 1 3 1 2 | 17 11 | (+) 147 | 0.003782 | | 2 1 2 1 | 1 3 1 2 | 17 11 | (-) 147 | -0.007866 | | 2 1 2 1 | 2 3 1 2 | 18 11 | (-) 164 | 0.006132 | | 2 1 2 1 | 1 4 1 2 | 17 12 | (+) 148 | -0.005543 | | 2 1 2 1 | 2 4 1 2 | 18 12 | (+) 165 | 0.003412 | | 2 1 2 1 | 2 5 1 2 | 18 13 | (+) 166 | 0.006163 | | 2 1 2 1 | 2 6 1 2 | 18 14 | (+) 167 | 0.003327 | | 2 1 2 1 | 2 6 1 2 | 18 14 | (-) 167 | 0.004193 | | 3 1 3 1 | 1 1 1 1 | 20 1 | (+) 191 | 0.005785 | | 3 1 3 1 | 2 1 1 1 | 21 1 | (-) 211 | -0.003536 | | 3 1 3 1 | 2 2 1 1 | 21 2 | (+) 212 | 0.006459 | | 3 1 3 1 | 2 2 1 1 | 21 2 | (-) 212 | 0.007645 | | 3 1 3 1 | 1 4 1 1 | 20 4 | (+) 194 | -0.003929 | | 3 1 3 1 | 1 1 1 2 | 20 9 | (+) 199 | 0.004722 | | 3 1 3 1 | 1 1 1 2 | 20 9 | (-) 199 | 0.006575 | | 3 1 3 1 | 2 1 1 2 | 21 9 | (+) 219 | -0.005201 | | 3 1 3 1 | 2 1 1 2 | 21 9 | (-) 219 | -0.004051 | | 3 1 3 1 | 1 2 1 2 | 20 10 | (+) 200 | -0.004676 | | 3 1 3 1 | 1 2 1 2 | 20 10 | (-) 200 | -0.011948 | | 3 1 3 1 | 2 2 1 2 | 21 10 | (+) 220 | 0.006363 | | 3 1 3 1 | 2 2 1 2 | 21 10 | (-) 220 | -0.011962 | | 3 1 3 1 | 1 3 1 2 | 20 11 | (+) 201 | 0.003781 | | 3 1 3 1 | 1 3 1 2 | 20 11 | (-) 201 | -0.007866 | | 3 1 3 1 | 2 3 1 2 | 21 11 | (-) 221 | 0.006132 | | 3 1 3 1 | 1 4 1 2 | 20 12 | (+) 202 | 0.005543 | | 3 1 3 1 | 2 4 1 2 | 21 12 | (+) 222 | -0.003412 | | 3 1 3 1 | 2 5 1 2 | 21 13 | (+) 223 | 0.006163 | | 3 1 3 1 | 2 6 1 2 | 21 14 | (+) 224 | 0.003327 | | 3 1 3 1 | 2 6 1 2 | 21 14 | (-) 224 | 0.004193 | | 3 2 3 2 | 1 1 1 1 | 20 17 | (+) 207 | -0.012121 | | 3 2 3 2 | 2 1 1 1 | 21 17 | (+) 227 | -0.003567 | | 3 2 3 2 | 1 2 1 1 | 20 18 | (+) 208 | -0.003567 | | 3 2 3 2 | 2 2 1 1 | 21 18 | (+) 228 | 0.004998 | | 2 2 1 1 | 2 1 2 1 | 5 1 | (-) 264 | 0.006952 | | 2 2 1 1 | 1 2 2 1 | 4 2 | (-) 261 | -0.004464 | | 2 2 1 1 | 2 1 2 2 | 5 4 | (-) 267 | -0.010778 | | 1 2 2 1 | 2 1 1 1 | 8 1 | (-) 282 | -0.007225 | | 1 2 2 1 | 3 1 1 1 | 9 1 | (-) 290 | 0.005865 | | 1 2 2 1 | 4 1 1 1 | 10 1 | (-) 299 | -0.011679 | | 1 2 2 1 | 5 1 1 1 | 11 1 | (-) 309 | -0.004952 | | 1 2 2 1 | 2 2 1 1 | 8 2 | (-) 283 | -0.005690 | | 1 2 2 1 | 2 1 1 2 | 8 4 | (-) 285 | 0.007935 | | 1 2 2 1 | 3 1 1 2 | 9 4 | (-) 293 | -0.007669 | | 1 2 2 1 | 4 1 1 2 | 10 4 | (-) 302 | 0.011644 | | 1 2 2 1 | 5 1 1 2 | 11 4 | (-) 312 | 0.003275 | | 1 2 2 1 | 6 1 1 2 | 12 4 | (-) 323 | 0.003378 | | 1 2 2 1 | 1 2 1 2 | 7 5 | (-) 279 | -0.007681 | | 1 2 2 1 | 2 2 1 2 | 8 5 | (-) 286 | 0.013277 | | 1 2 2 1 | 5 2 1 2 | 11 5 | (-) 313 | 0.005434 | | 1 2 2 1 | 4 3 1 2 | 10 6 | (-) 304 | -0.004762 | | 4 2 3 1 | 1 1 1 1 | 15 1 | (+) 359 | 0.003929 | | 4 2 3 1 | 1 1 1 1 | 15 1 | (-) 359 | 0.011679 | | 4 2 3 1 | 1 1 1 2 | 15 4 | (+) 362 | -0.005543 | | 4 2 3 1 | 1 1 1 2 | 15 4 | (-) 362 | -0.011644 | | 4 2 3 1 | 1 2 1 2 | 15 5 | (+) 363 | 0.003412 | | 4 2 3 1 | 1 3 1 2 | 15 6 | (-) 364 | 0.004762 | | 1 1 2 2 | 2 1 1 1 | 8 7 | (-) 288 | -0.006188 | | 1 1 2 2 | 3 1 1 1 | 9 7 | (-) 296 | 0.004115 | | 1 1 2 2 | 4 1 1 1 | 10 7 | (-) 305 | -0.006479 | | 1 1 2 2 | 4 2 1 1 | 10 8 | (-) 306 | 0.009965 | | 1 1 2 2 | 5 4 1 1 | 11 10 | (-) 318 | -0.003833 | | 4 1 3 2 | 1 1 1 1 | 15 7 | (-) 365 | 0.006479 | | 4 1 3 2 | 1 2 1 1 | 15 8 | (-) 366 | -0.009965 | | 4 1 3 2 | 1 4 1 1 | 15 10 | (+) 368 | -0.009767 | | 4 1 3 2 | 1 5 1 1 | 15 11 | (-) 369 | -0.003833 | | 3 3 1 1 | 2 1 2 1 | 5 1 | (-) 384 | 0.006952 | | 3 3 1 1 | 1 2 2 1 | 4 2 | (-) 381 | -0.004464 | | 3 3 1 1 | 2 1 2 2 | 5 4 | (-) 387 | -0.010778 | | 4 3 2 1 | 1 1 1 1 | 7 1 | (+) 395 | 0.003929 | | 4 3 2 1 | 1 1 1 1 | 7 1 | (-) 395 | 0.011679 | | 4 3 2 1 | 1 1 1 2 | 7 4 | (+) 398 | -0.005543 | | 4 3 2 1 | 1 1 1 2 | 7 4 | (-) 398 | -0.011644 | | 4 3 2 1 | 1 2 1 2 | 7 5 | (+) 399 | 0.003412 | | 4 3 2 1 | 1 3 1 2 | 7 6 | (-) 400 | 0.004762 | | 1 3 3 1 | 2 1 1 1 | 9 1 | (-) 410 | -0.007225 | | 1 3 3 1 | 3 1 1 1 | 10 1 | (-) 419 | 0.005865 | | 1 3 3 1 | 4 1 1 1 | 11 1 | (-) 429 | 0.011679 | | 1 3 3 1 | 5 1 1 1 | 12 1 | (-) 440 | -0.004952 | | 1 3 3 1 | 2 2 1 1 | 9 2 | (-) 411 | -0.005690 | | 1 3 3 1 | 2 1 1 2 | 9 4 | (-) 413 | 0.007935 | | 1 3 3 1 | 3 1 1 2 | 10 4 | (-) 422 | -0.007669 | | 1 3 3 1 | 4 1 1 2 | 11 4 | (-) 432 | -0.011644 | | 1 3 3 1 | 5 1 1 2 | 12 4 | (-) 443 | 0.003275 | | 1 3 3 1 | 6 1 1 2 | 13 4 | (-) 455 | 0.003378 | | 1 3 3 1 | 1 2 1 2 | 8 5 | (-) 406 | -0.007681 | | 1 3 3 1 | 2 2 1 2 | 9 5 | (-) 414 | 0.013277 | | 1 3 3 1 | 5 2 1 2 | 12 5 | (-) 444 | 0.005434 | | 1 3 3 1 | 4 3 1 2 | 11 6 | (-) 434 | 0.004762 | | 1 4 3 2 | 1 1 1 1 | 8 7 | (-) 408 | -0.006479 | | 1 4 3 2 | 2 1 1 1 | 9 7 | (-) 416 | 0.009965 | | 1 4 3 2 | 5 1 1 1 | 12 7 | (-) 446 | 0.003833 | | 1 1 3 3 | 2 1 1 1 | 9 8 | (-) 417 | -0.006188 | | 1 1 3 3 | 3 1 1 1 | 10 8 | (-) 426 | 0.004115 | | 1 1 3 3 | 4 1 1 1 | 11 8 | (-) 436 | 0.006479 | | 1 1 3 3 | 4 2 1 1 | 11 9 | (-) 437 | -0.009965 | | 1 1 3 3 | 5 4 1 1 | 12 11 | (-) 450 | 0.003833 | | 4 4 1 1 | 1 1 2 1 | 2 1 | (-) 495 | -0.004135 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9734 Printed all single excitations greater than 0.199348 Printed all double excitations greater than 0.003228 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 465 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 0.4331012600 11.7852847878 2 0.6506230487 17.7043537540 3 0.8837488447 24.0480293590 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -457.746730826715918 @@ 2 2 -457.529209038021804 @@ 2 3 -457.296083241990402 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.7853 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.1086 % Double Excitation Contribution : 2.8914 % ||T1||/||T2|| : 5.7953 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 7 | | 0.982329 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 3 1 2 | 2 11 | 152 | -0.055608 | | 1 1 2 1 | 8 2 1 2 | 14 10 | 149 | -0.081433 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9873 Printed all single excitations greater than 0.197087 Printed all double excitations greater than 0.034008 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.7044 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.5044 % Double Excitation Contribution : 2.4956 % ||T1||/||T2|| : 6.2506 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 2 1 | 8 | | 0.973353 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 3 2 2 | 6 11 | 156 | -0.048447 | | 2 1 1 1 | 3 4 2 2 | 6 12 | 171 | -0.042937 | | 2 1 1 1 | 2 6 2 2 | 5 14 | 200 | -0.033068 | | 1 1 2 1 | 2 7 1 1 | 8 7 | 98 | -0.032523 | | 1 1 2 1 | 8 3 1 2 | 14 11 | 164 | 0.048947 | | 1 3 2 3 | 4 2 1 1 | 10 21 | 310 | 0.033068 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9784 Printed all single excitations greater than 0.197489 Printed all double excitations greater than 0.031595 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 24.0480 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.2856 % Double Excitation Contribution : 3.7144 % ||T1||/||T2|| : 5.0914 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 3 1 | 9 | | 0.962278 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 5 2 2 | 6 13 | 186 | 0.045305 | | 1 1 2 1 | 8 3 1 2 | 14 11 | 164 | 0.039198 | | 1 1 2 1 | 1 5 1 2 | 7 13 | 187 | -0.069080 | | 1 1 2 1 | 7 5 1 2 | 13 13 | 193 | -0.040340 | | 1 1 2 1 | 8 5 1 2 | 14 13 | 194 | 0.042674 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9684 Printed all single excitations greater than 0.196250 Printed all double excitations greater than 0.038546 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 915 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 0.4177508699 11.3675794241 2 0.6010446593 16.3552571502 3 0.8503425127 23.1389968233 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -457.762081216849538 @@ 2 2 -457.578787427468342 @@ 2 3 -457.329489574013564 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.3676 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2140 % Double Excitation Contribution (+/-): 0.1637 % / 0.6223 % ||T1||/||T2|| : 11.2352 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 7 | | 0.989885 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 3 1 2 | 2 11 | (+) 152 | -0.018684 | | 2 1 1 1 | 2 3 1 2 | 2 11 | (-) 152 | 0.028735 | | 1 1 2 1 | 8 2 1 2 | 14 10 | (-) 149 | 0.031162 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9910 Printed all single excitations greater than 0.199212 Printed all double excitations greater than 0.017731 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.3553 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4760 % Double Excitation Contribution (+/-): 0.0744 % / 0.4496 % ||T1||/||T2|| : 13.7776 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 2 1 | 8 | | 0.967128 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 4 2 2 | 6 12 | (-) 171 | 0.021840 | | 2 1 1 1 | 2 6 2 2 | 5 14 | (-) 200 | -0.016946 | | 1 1 2 1 | 2 7 1 1 | 8 7 | (-) 98 | -0.015334 | | 1 3 2 3 | 4 2 1 1 | 10 21 | (-) 310 | 0.016946 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9678 Printed all single excitations greater than 0.199475 Printed all double excitations greater than 0.014478 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 23.1390 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0936 % Double Excitation Contribution (+/-): 0.1278 % / 0.7787 % ||T1||/||T2|| : 10.4557 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 2 1 | 8 | | 0.201543 | | 1 2 | 3 1 | 9 | | 0.951022 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 5 2 2 | 6 13 | (-) 186 | -0.026089 | | 1 1 2 1 | 8 3 1 2 | 14 11 | (-) 164 | -0.019925 | | 1 1 2 1 | 1 5 1 2 | 7 13 | (-) 187 | 0.027299 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9731 Printed all single excitations greater than 0.199092 Printed all double excitations greater than 0.019041 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 465 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 0.4331012600 11.7852847878 2 0.6506230487 17.7043537540 3 0.8837488447 24.0480293590 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -457.746730826715975 @@ 3 2 -457.529209038021804 @@ 3 3 -457.296083241990402 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.7853 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.1086 % Double Excitation Contribution : 2.8914 % ||T1||/||T2|| : 5.7953 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 8 | | 0.982329 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 3 4 2 2 | 6 12 | 171 | -0.055608 | | 1 1 3 1 | 2 4 1 2 | 9 12 | 174 | -0.081433 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9873 Printed all single excitations greater than 0.197087 Printed all double excitations greater than 0.034008 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.7044 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.5044 % Double Excitation Contribution : 2.4956 % ||T1||/||T2|| : 6.2506 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 2 1 | 9 | | 0.973353 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 3 5 2 2 | 6 13 | 186 | 0.048947 | | 3 1 1 1 | 1 6 1 2 | 1 14 | 196 | -0.042937 | | 1 1 3 1 | 1 7 1 1 | 8 7 | 98 | -0.032523 | | 1 1 3 1 | 7 1 1 2 | 14 9 | 134 | 0.033068 | | 1 1 3 1 | 6 4 1 2 | 13 12 | 178 | -0.048447 | | 1 1 3 1 | 5 7 1 2 | 12 15 | 222 | 0.033068 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9784 Printed all single excitations greater than 0.197489 Printed all double excitations greater than 0.031595 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 24.0480 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.2856 % Double Excitation Contribution : 3.7144 % ||T1||/||T2|| : 5.0914 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 3 1 | 10 | | 0.962278 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 3 5 2 2 | 6 13 | 186 | 0.039198 | | 1 1 3 1 | 6 6 1 2 | 13 14 | 208 | 0.045305 | | 1 1 3 1 | 7 6 1 2 | 14 14 | 209 | -0.069080 | | 1 1 3 1 | 1 7 1 2 | 8 15 | 218 | -0.040340 | | 1 1 3 1 | 2 7 1 2 | 9 15 | 219 | 0.042674 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9684 Printed all single excitations greater than 0.196250 Printed all double excitations greater than 0.038546 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 915 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 0.4177508699 11.3675794241 2 0.6010446593 16.3552571502 3 0.8503425127 23.1389968233 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -457.762081216849538 @@ 3 2 -457.578787427468342 @@ 3 3 -457.329489574013564 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.3676 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2140 % Double Excitation Contribution (+/-): 0.1637 % / 0.6223 % ||T1||/||T2|| : 11.2352 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 8 | | 0.989885 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 3 4 2 2 | 6 12 | (-) 171 | 0.028735 | | 1 1 3 1 | 2 4 1 2 | 9 12 | (-) 174 | 0.031162 | | 4 1 1 2 | 1 5 2 1 | 2 11 | (+) 412 | 0.018684 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9910 Printed all single excitations greater than 0.199212 Printed all double excitations greater than 0.017731 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.3553 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4760 % Double Excitation Contribution (+/-): 0.0744 % / 0.4496 % ||T1||/||T2|| : 13.7776 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 2 1 | 9 | | 0.967128 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 6 1 2 | 1 14 | (-) 196 | 0.021840 | | 1 1 3 1 | 1 7 1 1 | 8 7 | (-) 98 | -0.015334 | | 1 1 3 1 | 7 1 1 2 | 14 9 | (-) 134 | 0.016946 | | 1 1 3 1 | 5 7 1 2 | 12 15 | (-) 222 | 0.016946 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9678 Printed all single excitations greater than 0.199475 Printed all double excitations greater than 0.014478 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 23.1390 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0936 % Double Excitation Contribution (+/-): 0.1278 % / 0.7787 % ||T1||/||T2|| : 10.4557 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 2 1 | 9 | | 0.201543 | | 1 3 | 3 1 | 10 | | 0.951022 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 3 5 2 2 | 6 13 | (-) 186 | -0.019925 | | 1 1 3 1 | 6 6 1 2 | 13 14 | (-) 208 | -0.026089 | | 1 1 3 1 | 7 6 1 2 | 14 14 | (-) 209 | 0.027299 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9731 Printed all single excitations greater than 0.199092 Printed all double excitations greater than 0.019041 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 409 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 0.8410561606 22.8863023289 2 0.8420997527 22.9146999139 3 0.9605297981 26.1373453822 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -457.338775926095707 @@ 4 2 -457.337732334016152 @@ 4 3 -457.219302288585027 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 22.8863 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.3088 % Double Excitation Contribution : 2.6912 % ||T1||/||T2|| : 6.0132 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 6 | | -0.694566 | | 3 2 | 1 1 | 3 | | 0.694565 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | 0.007527 | | 3 2 1 1 | 2 1 2 1 | 5 1 | 5 | 0.019893 | | 3 2 1 1 | 1 2 1 1 | 1 2 | 16 | -0.007527 | | 3 2 1 1 | 1 2 2 1 | 4 2 | 19 | -0.009752 | | 3 2 1 1 | 2 1 1 2 | 2 4 | 47 | 0.009752 | | 3 2 1 1 | 2 1 2 2 | 5 4 | 50 | -0.024016 | | 3 2 1 1 | 3 1 2 2 | 6 4 | 51 | -0.006724 | | 3 2 1 1 | 1 2 1 2 | 1 5 | 61 | -0.019893 | | 3 2 1 1 | 1 2 2 2 | 4 5 | 64 | 0.024016 | | 3 2 1 1 | 1 3 2 2 | 4 6 | 79 | 0.006724 | | 4 2 2 1 | 1 1 1 2 | 7 4 | 52 | -0.006822 | | 4 2 2 1 | 1 2 1 2 | 7 5 | 67 | 0.014528 | | 1 2 3 1 | 1 1 1 1 | 8 1 | 8 | -0.014533 | | 1 2 3 1 | 2 1 1 1 | 9 1 | 9 | 0.009190 | | 1 2 3 1 | 3 1 1 1 | 10 1 | 10 | -0.030398 | | 1 2 3 1 | 8 1 1 1 | 15 1 | 15 | 0.030398 | | 1 2 3 1 | 1 1 1 2 | 8 4 | 53 | 0.012712 | | 1 2 3 1 | 3 1 1 2 | 10 4 | 55 | 0.021320 | | 1 2 3 1 | 8 1 1 2 | 15 4 | 60 | -0.021320 | | 1 2 3 1 | 1 2 1 2 | 8 5 | 68 | -0.009043 | | 1 2 3 1 | 4 2 1 2 | 11 5 | 71 | -0.010644 | | 3 1 1 2 | 1 1 1 1 | 1 7 | 91 | -0.030398 | | 3 1 1 2 | 1 1 2 1 | 4 7 | 94 | 0.021320 | | 3 1 1 2 | 1 2 2 1 | 4 8 | 109 | 0.006822 | | 3 1 1 2 | 2 2 2 1 | 5 8 | 110 | -0.014528 | | 3 1 1 2 | 1 3 1 1 | 1 9 | 121 | 0.014533 | | 3 1 1 2 | 1 3 2 1 | 4 9 | 124 | -0.012712 | | 3 1 1 2 | 2 3 2 1 | 5 9 | 125 | 0.009043 | | 3 1 1 2 | 1 4 1 1 | 1 10 | 136 | -0.009190 | | 3 1 1 2 | 1 5 1 1 | 1 11 | 151 | -0.030398 | | 3 1 1 2 | 1 5 2 1 | 4 11 | 154 | 0.021320 | | 3 1 1 2 | 2 6 2 1 | 5 12 | 170 | 0.010644 | | 4 1 2 2 | 1 1 1 1 | 7 7 | 97 | 0.029674 | | 4 1 2 2 | 1 3 1 1 | 7 9 | 127 | -0.014758 | | 4 1 2 2 | 1 4 1 1 | 7 10 | 142 | 0.008739 | | 4 1 2 2 | 1 5 1 1 | 7 11 | 157 | 0.029674 | | 1 1 3 2 | 1 1 1 1 | 8 7 | 98 | -0.019140 | | 1 1 3 2 | 4 1 1 1 | 11 7 | 101 | -0.023672 | | 1 1 3 2 | 1 2 1 1 | 8 8 | 113 | 0.014758 | | 1 1 3 2 | 2 2 1 1 | 9 8 | 114 | -0.008739 | | 1 1 3 2 | 3 2 1 1 | 10 8 | 115 | 0.029674 | | 1 1 3 2 | 8 2 1 1 | 15 8 | 120 | -0.029674 | | 1 1 3 2 | 3 3 1 1 | 10 9 | 130 | -0.019140 | | 1 1 3 2 | 8 3 1 1 | 15 9 | 135 | 0.019140 | | 1 1 3 2 | 1 5 1 1 | 8 11 | 158 | -0.019140 | | 1 1 3 2 | 4 5 1 1 | 11 11 | 161 | -0.023672 | | 1 1 3 2 | 3 6 1 1 | 10 12 | 175 | -0.023672 | | 1 1 3 2 | 8 6 1 1 | 15 12 | 180 | 0.023672 | | 4 1 1 1 | 1 3 1 1 | 1 3 | 242 | -0.021575 | | 4 1 1 1 | 1 6 2 1 | 2 6 | 267 | -0.018898 | | 4 1 1 1 | 1 1 1 2 | 1 9 | 290 | -0.006976 | | 4 1 1 1 | 1 7 2 2 | 2 15 | 339 | -0.021575 | | 4 1 1 1 | 1 8 1 2 | 1 16 | 346 | -0.010276 | | 4 1 1 1 | 1 8 2 2 | 2 16 | 347 | 0.018898 | | 3 1 2 1 | 2 3 1 1 | 4 3 | 245 | 0.021574 | | 3 1 2 1 | 3 8 1 1 | 5 8 | 286 | -0.024567 | | 3 1 2 1 | 1 2 1 2 | 3 10 | 300 | 0.007128 | | 3 1 2 1 | 2 3 1 2 | 4 11 | 309 | 0.012278 | | 2 1 3 1 | 2 5 1 1 | 7 5 | 264 | 0.018898 | | 2 1 3 1 | 3 6 1 1 | 8 6 | 273 | -0.021574 | | 2 1 3 1 | 1 7 1 1 | 6 7 | 279 | 0.014006 | | 2 1 3 1 | 2 7 1 1 | 7 7 | 280 | 0.010276 | | 2 1 3 1 | 3 7 1 1 | 8 7 | 281 | 0.018898 | | 2 1 3 1 | 1 8 1 1 | 6 8 | 287 | -0.010069 | | 2 1 3 1 | 3 8 1 1 | 8 8 | 289 | -0.024567 | | 2 1 3 1 | 1 3 1 2 | 6 11 | 311 | -0.007444 | | 2 1 3 1 | 2 3 1 2 | 7 11 | 312 | 0.012278 | | 2 1 3 1 | 3 7 1 2 | 8 15 | 345 | -0.014006 | | 2 1 3 1 | 2 8 1 2 | 7 16 | 352 | 0.024567 | | 2 1 3 1 | 3 8 1 2 | 8 16 | 353 | 0.006976 | | 4 2 1 2 | 1 1 2 1 | 2 17 | 355 | 0.024567 | | 3 2 2 2 | 1 1 1 1 | 3 17 | 356 | 0.010069 | | 3 2 2 2 | 3 2 1 1 | 5 18 | 366 | -0.007128 | | 3 2 2 2 | 3 3 1 1 | 5 19 | 374 | 0.007444 | | 2 2 3 2 | 1 3 1 1 | 6 19 | 375 | -0.012278 | | 4 3 1 3 | 1 1 1 1 | 1 20 | 378 | -0.012278 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9949 Printed all single excitations greater than 0.197290 Printed all double excitations greater than 0.006562 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 22.9147 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.1235 % Double Excitation Contribution : 2.8765 % ||T1||/||T2|| : 5.8107 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 6 | | 0.695212 | | 3 2 | 1 1 | 3 | | 0.695211 | +-----------------------------------------------------------------------------+ | 4 1 2 2 | 1 2 1 1 | 7 8 | 112 | -0.046944 | | 3 1 2 1 | 3 8 1 1 | 5 8 | 286 | -0.034538 | | 4 2 1 2 | 1 1 2 1 | 2 17 | 355 | -0.034538 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9855 Printed all single excitations greater than 0.197102 Printed all double excitations greater than 0.033921 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 26.1373 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.3417 % Double Excitation Contribution : 2.6583 % ||T1||/||T2|| : 6.0513 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 2 1 | 7 | | 0.695157 | | 3 2 | 2 1 | 4 | | -0.695157 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | -0.012904 | | 3 2 1 1 | 1 2 1 1 | 1 2 | 16 | 0.012904 | | 3 2 1 1 | 2 2 2 1 | 5 2 | 20 | -0.009116 | | 3 2 1 1 | 2 2 1 2 | 2 5 | 62 | 0.009116 | | 4 2 2 1 | 1 2 1 2 | 7 5 | 67 | -0.007531 | | 1 2 3 1 | 1 2 1 1 | 8 2 | 23 | 0.014809 | | 1 2 3 1 | 2 2 1 1 | 9 2 | 24 | -0.015762 | | 1 2 3 1 | 3 2 1 1 | 10 2 | 25 | 0.032505 | | 1 2 3 1 | 4 2 1 1 | 11 2 | 26 | 0.009214 | | 1 2 3 1 | 8 2 1 1 | 15 2 | 30 | -0.032505 | | 1 2 3 1 | 1 2 1 2 | 8 5 | 68 | -0.011134 | | 1 2 3 1 | 2 2 1 2 | 9 5 | 69 | 0.026196 | | 1 2 3 1 | 3 2 1 2 | 10 5 | 70 | -0.030057 | | 1 2 3 1 | 8 2 1 2 | 15 5 | 75 | 0.030057 | | 3 1 1 2 | 2 1 1 1 | 2 7 | 92 | 0.032505 | | 3 1 1 2 | 2 1 2 1 | 5 7 | 95 | -0.030057 | | 3 1 1 2 | 2 2 2 1 | 5 8 | 110 | 0.007531 | | 3 1 1 2 | 2 3 1 1 | 2 9 | 122 | -0.014809 | | 3 1 1 2 | 2 3 2 1 | 5 9 | 125 | 0.011134 | | 3 1 1 2 | 2 4 1 1 | 2 10 | 137 | 0.015762 | | 3 1 1 2 | 2 4 2 1 | 5 10 | 140 | -0.026196 | | 3 1 1 2 | 2 5 1 1 | 2 11 | 152 | 0.032505 | | 3 1 1 2 | 2 5 2 1 | 5 11 | 155 | -0.030057 | | 3 1 1 2 | 2 6 1 1 | 2 12 | 167 | -0.009214 | | 4 1 2 2 | 1 1 1 1 | 7 7 | 97 | -0.014315 | | 4 1 2 2 | 1 5 1 1 | 7 11 | 157 | -0.014315 | | 1 1 3 2 | 2 1 1 1 | 9 7 | 99 | 0.016113 | | 1 1 3 2 | 4 1 1 1 | 11 7 | 101 | 0.007467 | | 1 1 3 2 | 5 1 1 1 | 12 7 | 102 | 0.013609 | | 1 1 3 2 | 3 2 1 1 | 10 8 | 115 | -0.014315 | | 1 1 3 2 | 8 2 1 1 | 15 8 | 120 | 0.014316 | | 1 1 3 2 | 3 4 1 1 | 10 10 | 145 | 0.016113 | | 1 1 3 2 | 8 4 1 1 | 15 10 | 150 | -0.016113 | | 1 1 3 2 | 2 5 1 1 | 9 11 | 159 | 0.016113 | | 1 1 3 2 | 4 5 1 1 | 11 11 | 161 | 0.007467 | | 1 1 3 2 | 5 5 1 1 | 12 11 | 162 | 0.013609 | | 1 1 3 2 | 3 6 1 1 | 10 12 | 175 | 0.007467 | | 1 1 3 2 | 8 6 1 1 | 15 12 | 180 | -0.007467 | | 1 1 3 2 | 3 7 1 1 | 10 13 | 190 | 0.013609 | | 1 1 3 2 | 8 7 1 1 | 15 13 | 195 | -0.013609 | | 4 1 1 1 | 1 3 2 1 | 2 3 | 243 | 0.023239 | | 4 1 1 1 | 1 1 1 2 | 1 9 | 290 | -0.008273 | | 4 1 1 1 | 1 5 2 2 | 2 13 | 323 | -0.011823 | | 4 1 1 1 | 1 6 2 2 | 2 14 | 331 | -0.011546 | | 4 1 1 1 | 1 8 1 2 | 1 16 | 346 | -0.008004 | | 3 1 2 1 | 3 3 1 1 | 5 3 | 246 | -0.023239 | | 3 1 2 1 | 1 6 1 1 | 3 6 | 268 | 0.023712 | | 3 1 2 1 | 3 8 1 1 | 5 8 | 286 | 0.010331 | | 3 1 2 1 | 2 1 1 2 | 4 9 | 293 | 0.011502 | | 3 1 2 1 | 3 1 1 2 | 5 9 | 294 | -0.012246 | | 3 1 2 1 | 2 2 1 2 | 4 10 | 301 | -0.009728 | | 3 1 2 1 | 3 2 1 2 | 5 10 | 302 | 0.023124 | | 3 1 2 1 | 1 3 1 2 | 3 11 | 308 | 0.008462 | | 3 1 2 1 | 2 3 1 2 | 4 11 | 309 | -0.010372 | | 3 1 2 1 | 3 3 1 2 | 5 11 | 310 | -0.014737 | | 3 1 2 1 | 1 5 1 2 | 3 13 | 324 | 0.012937 | | 3 1 2 1 | 3 5 1 2 | 5 13 | 326 | -0.007433 | | 3 1 2 1 | 3 6 1 2 | 5 14 | 334 | -0.019955 | | 2 1 3 1 | 3 5 1 1 | 8 5 | 265 | -0.023712 | | 2 1 3 1 | 1 7 1 1 | 6 7 | 279 | -0.008724 | | 2 1 3 1 | 2 7 1 1 | 7 7 | 280 | 0.008004 | | 2 1 3 1 | 1 8 1 1 | 6 8 | 287 | -0.022349 | | 2 1 3 1 | 3 8 1 1 | 8 8 | 289 | 0.010331 | | 2 1 3 1 | 1 1 1 2 | 6 9 | 295 | 0.023239 | | 2 1 3 1 | 2 1 1 2 | 7 9 | 296 | 0.006844 | | 2 1 3 1 | 1 2 1 2 | 6 10 | 303 | -0.023712 | | 2 1 3 1 | 2 3 1 2 | 7 11 | 312 | -0.010372 | | 2 1 3 1 | 3 7 1 2 | 8 15 | 345 | 0.008724 | | 2 1 3 1 | 2 8 1 2 | 7 16 | 352 | -0.010331 | | 2 1 3 1 | 3 8 1 2 | 8 16 | 353 | 0.008273 | | 4 2 1 2 | 1 1 2 1 | 2 17 | 355 | -0.010331 | | 4 2 1 2 | 1 2 1 1 | 1 18 | 362 | -0.006844 | | 3 2 2 2 | 1 1 1 1 | 3 17 | 356 | 0.022349 | | 2 2 3 2 | 1 1 1 1 | 6 17 | 359 | -0.011502 | | 2 2 3 2 | 2 1 1 1 | 7 17 | 360 | 0.012246 | | 2 2 3 2 | 3 1 1 1 | 8 17 | 361 | 0.023239 | | 2 2 3 2 | 1 2 1 1 | 6 18 | 367 | 0.009728 | | 2 2 3 2 | 2 2 1 1 | 7 18 | 368 | -0.023124 | | 2 2 3 2 | 3 2 1 1 | 8 18 | 369 | -0.023712 | | 2 2 3 2 | 1 3 1 1 | 6 19 | 375 | 0.010372 | | 2 2 3 2 | 3 3 1 1 | 8 19 | 377 | -0.008462 | | 4 3 1 3 | 1 1 1 1 | 1 20 | 378 | 0.010372 | | 4 3 1 3 | 1 1 2 1 | 2 20 | 379 | 0.014737 | | 3 3 2 3 | 2 2 1 1 | 4 21 | 389 | 0.011823 | | 3 3 2 3 | 3 2 1 1 | 5 21 | 390 | -0.012937 | | 3 3 2 3 | 2 3 1 1 | 4 22 | 397 | 0.019955 | | 2 3 3 3 | 2 2 1 1 | 7 21 | 392 | 0.007433 | | 2 3 3 3 | 2 3 1 1 | 7 22 | 400 | 0.011546 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9957 Printed all single excitations greater than 0.197324 Printed all double excitations greater than 0.006522 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 810 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 0.8061569320 21.9366460100 2 0.8415646210 22.9001382386 3 0.9190088322 25.0075024254 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -457.373675154727380 @@ 4 2 -457.338267465753916 @@ 4 3 -457.260823254517163 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 21.9366 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3981 % Double Excitation Contribution (+/-): 0.0942 % / 0.5077 % ||T1||/||T2|| : 12.8512 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 6 | | 0.700281 | | 3 2 | 1 1 | 3 | | 0.700281 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.003516 | | 3 2 1 1 | 2 1 2 1 | 5 1 | (-) 5 | -0.009442 | | 3 2 1 1 | 1 2 1 1 | 1 2 | (-) 16 | 0.003516 | | 3 2 1 1 | 1 2 2 1 | 4 2 | (-) 19 | 0.004713 | | 3 2 1 1 | 2 1 1 2 | 2 4 | (+) 47 | -0.004615 | | 3 2 1 1 | 2 1 1 2 | 2 4 | (-) 47 | -0.004713 | | 3 2 1 1 | 2 1 2 2 | 5 4 | (-) 50 | 0.011169 | | 3 2 1 1 | 3 1 2 2 | 6 4 | (-) 51 | 0.003254 | | 3 2 1 1 | 1 2 1 2 | 1 5 | (+) 61 | 0.004615 | | 3 2 1 1 | 1 2 1 2 | 1 5 | (-) 61 | 0.009442 | | 3 2 1 1 | 1 2 2 2 | 4 5 | (-) 64 | -0.011169 | | 3 2 1 1 | 1 3 2 2 | 4 6 | (-) 79 | -0.003254 | | 4 2 2 1 | 1 2 1 2 | 7 5 | (-) 67 | 0.006749 | | 1 2 3 1 | 1 1 1 1 | 8 1 | (-) 8 | 0.008281 | | 1 2 3 1 | 2 1 1 1 | 9 1 | (-) 9 | -0.007178 | | 1 2 3 1 | 3 1 1 1 | 10 1 | (-) 10 | 0.007734 | | 1 2 3 1 | 4 1 1 1 | 11 1 | (-) 11 | 0.006254 | | 1 2 3 1 | 8 1 1 1 | 15 1 | (+) 15 | 0.005128 | | 1 2 3 1 | 8 1 1 1 | 15 1 | (-) 15 | -0.014850 | | 1 2 3 1 | 8 2 1 1 | 15 2 | (-) 30 | 0.003338 | | 1 2 3 1 | 1 1 1 2 | 8 4 | (-) 53 | -0.005721 | | 1 2 3 1 | 2 1 1 2 | 9 4 | (-) 54 | 0.005930 | | 1 2 3 1 | 3 1 1 2 | 10 4 | (-) 55 | -0.007798 | | 1 2 3 1 | 5 1 1 2 | 12 4 | (-) 57 | -0.003393 | | 1 2 3 1 | 8 1 1 2 | 15 4 | (+) 60 | -0.004652 | | 1 2 3 1 | 8 1 1 2 | 15 4 | (-) 60 | 0.010662 | | 1 2 3 1 | 1 2 1 2 | 8 5 | (-) 68 | -0.003837 | | 1 2 3 1 | 2 2 1 2 | 9 5 | (-) 69 | -0.003125 | | 1 2 3 1 | 3 2 1 2 | 10 5 | (-) 70 | 0.003739 | | 1 2 3 1 | 4 2 1 2 | 11 5 | (-) 71 | -0.004968 | | 3 1 1 2 | 1 1 1 1 | 1 7 | (+) 91 | 0.005128 | | 3 1 1 2 | 1 1 1 1 | 1 7 | (-) 91 | 0.014850 | | 3 1 1 2 | 2 1 1 1 | 2 7 | (-) 92 | -0.003338 | | 3 1 1 2 | 1 1 2 1 | 4 7 | (+) 94 | -0.004652 | | 3 1 1 2 | 1 1 2 1 | 4 7 | (-) 94 | -0.010662 | | 3 1 1 2 | 2 2 2 1 | 5 8 | (-) 110 | -0.006749 | | 3 1 1 2 | 1 3 1 1 | 1 9 | (-) 121 | -0.008281 | | 3 1 1 2 | 1 3 2 1 | 4 9 | (-) 124 | 0.005721 | | 3 1 1 2 | 2 3 2 1 | 5 9 | (-) 125 | 0.003837 | | 3 1 1 2 | 1 4 1 1 | 1 10 | (-) 136 | 0.007178 | | 3 1 1 2 | 1 4 2 1 | 4 10 | (-) 139 | -0.005930 | | 3 1 1 2 | 2 4 2 1 | 5 10 | (-) 140 | 0.003125 | | 3 1 1 2 | 1 5 1 1 | 1 11 | (-) 151 | 0.007734 | | 3 1 1 2 | 1 5 2 1 | 4 11 | (-) 154 | -0.007798 | | 3 1 1 2 | 2 5 2 1 | 5 11 | (-) 155 | 0.003739 | | 3 1 1 2 | 1 6 1 1 | 1 12 | (-) 166 | -0.006254 | | 3 1 1 2 | 2 6 2 1 | 5 12 | (-) 170 | 0.004968 | | 3 1 1 2 | 1 7 2 1 | 4 13 | (-) 184 | 0.003393 | | 4 1 2 2 | 1 1 1 1 | 7 7 | (-) 97 | 0.007851 | | 4 1 2 2 | 1 3 1 1 | 7 9 | (-) 127 | -0.007507 | | 4 1 2 2 | 1 4 1 1 | 7 10 | (-) 142 | 0.004703 | | 4 1 2 2 | 1 5 1 1 | 7 11 | (+) 157 | 0.014040 | | 4 1 2 2 | 1 5 1 1 | 7 11 | (-) 157 | 0.014368 | | 1 1 3 2 | 3 1 1 1 | 10 7 | (-) 100 | 0.004594 | | 1 1 3 2 | 4 1 1 1 | 11 7 | (-) 101 | -0.004611 | | 1 1 3 2 | 1 2 1 1 | 8 8 | (-) 113 | 0.007507 | | 1 1 3 2 | 2 2 1 1 | 9 8 | (-) 114 | -0.004703 | | 1 1 3 2 | 3 2 1 1 | 10 8 | (-) 115 | 0.014367 | | 1 1 3 2 | 8 2 1 1 | 15 8 | (-) 120 | -0.007851 | | 1 1 3 2 | 3 3 1 1 | 10 9 | (-) 130 | -0.009603 | | 1 1 3 2 | 4 3 1 1 | 11 9 | (-) 131 | 0.003113 | | 1 1 3 2 | 1 5 1 1 | 8 11 | (-) 158 | -0.009603 | | 1 1 3 2 | 2 5 1 1 | 9 11 | (+) 159 | -0.006340 | | 1 1 3 2 | 4 5 1 1 | 11 11 | (-) 161 | -0.011618 | | 1 1 3 2 | 8 5 1 1 | 15 11 | (-) 165 | 0.004594 | | 1 1 3 2 | 1 6 1 1 | 8 12 | (-) 173 | -0.003113 | | 1 1 3 2 | 3 6 1 1 | 10 12 | (+) 175 | 0.008553 | | 1 1 3 2 | 3 6 1 1 | 10 12 | (-) 175 | -0.011618 | | 1 1 3 2 | 8 6 1 1 | 15 12 | (-) 180 | 0.004611 | | 4 1 1 1 | 1 1 1 2 | 1 9 | (-) 290 | 0.004358 | | 4 1 1 1 | 1 7 1 2 | 1 15 | (+) 338 | -0.004032 | | 4 1 1 1 | 1 7 2 2 | 2 15 | (+) 339 | -0.004403 | | 4 1 1 1 | 1 7 2 2 | 2 15 | (-) 339 | -0.010958 | | 4 1 1 1 | 1 8 1 2 | 1 16 | (+) 346 | 0.006264 | | 4 1 1 1 | 1 8 1 2 | 1 16 | (-) 346 | -0.006021 | | 4 1 1 1 | 1 8 2 2 | 2 16 | (-) 347 | 0.009447 | | 3 1 2 1 | 3 6 1 1 | 5 6 | (+) 270 | 0.004517 | | 3 1 2 1 | 3 6 1 1 | 5 6 | (-) 270 | -0.003475 | | 3 1 2 1 | 3 7 1 1 | 5 7 | (-) 278 | 0.003411 | | 3 1 2 1 | 3 8 1 1 | 5 8 | (-) 286 | 0.012875 | | 3 1 2 1 | 2 1 1 2 | 4 9 | (-) 293 | -0.003953 | | 3 1 2 1 | 1 2 1 2 | 3 10 | (+) 300 | -0.004502 | | 3 1 2 1 | 1 2 1 2 | 3 10 | (-) 300 | -0.003113 | | 3 1 2 1 | 2 2 1 2 | 4 10 | (+) 301 | 0.006545 | | 3 1 2 1 | 2 3 1 2 | 4 11 | (-) 309 | -0.003117 | | 2 1 3 1 | 1 6 1 1 | 6 6 | (+) 271 | 0.003930 | | 2 1 3 1 | 2 6 1 1 | 7 6 | (+) 272 | -0.004032 | | 2 1 3 1 | 3 6 1 1 | 8 6 | (+) 273 | 0.004403 | | 2 1 3 1 | 3 6 1 1 | 8 6 | (-) 273 | 0.010958 | | 2 1 3 1 | 1 7 1 1 | 6 7 | (-) 279 | -0.006909 | | 2 1 3 1 | 2 7 1 1 | 7 7 | (+) 280 | 0.006264 | | 2 1 3 1 | 2 7 1 1 | 7 7 | (-) 280 | -0.006021 | | 2 1 3 1 | 3 7 1 1 | 8 7 | (-) 281 | -0.009447 | | 2 1 3 1 | 2 8 1 1 | 7 8 | (-) 288 | -0.003691 | | 2 1 3 1 | 3 8 1 1 | 8 8 | (-) 289 | 0.006571 | | 2 1 3 1 | 2 2 1 2 | 7 10 | (+) 304 | 0.005120 | | 2 1 3 1 | 1 3 1 2 | 6 11 | (-) 311 | 0.003851 | | 2 1 3 1 | 2 3 1 2 | 7 11 | (-) 312 | -0.006025 | | 2 1 3 1 | 2 6 1 2 | 7 14 | (+) 336 | 0.004517 | | 2 1 3 1 | 2 6 1 2 | 7 14 | (-) 336 | -0.003475 | | 2 1 3 1 | 3 6 1 2 | 8 14 | (+) 337 | 0.003931 | | 2 1 3 1 | 2 7 1 2 | 7 15 | (-) 344 | 0.003411 | | 2 1 3 1 | 3 7 1 2 | 8 15 | (-) 345 | -0.006909 | | 2 1 3 1 | 2 8 1 2 | 7 16 | (-) 352 | 0.006571 | | 2 1 3 1 | 3 8 1 2 | 8 16 | (-) 353 | 0.004358 | | 4 2 1 2 | 1 1 2 1 | 2 17 | (-) 355 | 0.012875 | | 4 2 1 2 | 1 3 1 1 | 1 19 | (+) 370 | 0.005120 | | 3 2 2 2 | 2 1 1 1 | 4 17 | (-) 357 | -0.003691 | | 3 2 2 2 | 3 2 1 1 | 5 18 | (+) 366 | -0.004502 | | 3 2 2 2 | 3 2 1 1 | 5 18 | (-) 366 | -0.003113 | | 3 2 2 2 | 3 3 1 1 | 5 19 | (-) 374 | 0.003851 | | 2 2 3 2 | 1 1 1 1 | 6 17 | (-) 359 | -0.003953 | | 2 2 3 2 | 1 2 1 1 | 6 18 | (+) 367 | 0.006545 | | 2 2 3 2 | 1 3 1 1 | 6 19 | (-) 375 | -0.006025 | | 4 3 1 3 | 1 1 1 1 | 1 20 | (-) 378 | -0.003117 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9931 Printed all single excitations greater than 0.199397 Printed all double excitations greater than 0.003103 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 22.9001 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0900 % Double Excitation Contribution (+/-): 0.1231 % / 0.7869 % ||T1||/||T2|| : 10.4352 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 6 | | 0.701268 | | 3 2 | 1 1 | 3 | | -0.701268 | +-----------------------------------------------------------------------------+ | 4 1 2 2 | 1 2 1 1 | 7 8 | (-) 112 | 0.030615 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9922 Printed all single excitations greater than 0.199088 Printed all double excitations greater than 0.019078 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 25.0075 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4797 % Double Excitation Contribution (+/-): 0.0622 % / 0.4581 % ||T1||/||T2|| : 13.8269 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 2 1 | 7 | | 0.695640 | | 3 2 | 2 1 | 4 | | 0.695640 | +-----------------------------------------------------------------------------+ | 1 2 3 1 | 8 2 1 1 | 15 2 | (-) 30 | -0.016607 | | 3 1 1 2 | 2 1 1 1 | 2 7 | (-) 92 | 0.016607 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9841 Printed all single excitations greater than 0.199479 Printed all double excitations greater than 0.014427 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 22 Number of t2 amplitudes : 529 Total number of amplitudes in ccsd : 551 Iter. 1: Coupled cluster RSTAR energy : -458.1798320867193866 Iter. 1: Coupled cluster CC3 energy : -458.1817152931243413 Iter. 2: Coupled cluster CC3 energy : -458.1818457804681657 Iter. 3: Coupled cluster CC3 energy : -458.1818605021065309 Iter. 4: Coupled cluster CC3 energy : -458.1818605157997126 Iter. 5: Coupled cluster CC3 energy : -458.1818606181905125 Iter. 6: Coupled cluster CC3 energy : -458.1818605895704195 Iter. 7: Coupled cluster CC3 energy : -458.1818605845203933 CC3 energy converged to within 0.10D-07 is -458.181860584520 Final 2-norm of the CC vector function: 2.21555793D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -458.0196401637 Total RSTAR energy: -458.1798320867 Total CC3 energy: -458.1818605845 +--------------------------------------------+ ! 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: 551 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= 0.842100 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.6007184614 16.3463808545 2 0.8107824014 22.0625114340 3 0.8398086029 22.8523545574 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -457.581142123146151 @@ 1 2 -457.371078183164400 @@ 1 3 -457.342051981580823 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.3464 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.5488 % Double Excitation Contribution : 5.4512 % ||T1||/||T2|| : 4.1647 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 9 | | 0.969274 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 2 2 | 11 9 | 64 | 0.090298 | | 2 1 2 1 | 1 1 1 2 | 17 9 | 145 | -0.060353 | | 2 1 2 1 | 2 1 1 2 | 18 9 | 162 | -0.071021 | | 3 1 3 1 | 1 1 1 2 | 20 9 | 199 | -0.060353 | | 3 1 3 1 | 2 1 1 2 | 21 9 | 219 | -0.071021 | | 1 2 2 1 | 1 2 1 2 | 7 5 | 279 | -0.047864 | | 1 3 3 1 | 1 2 1 2 | 8 5 | 406 | -0.047864 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9847 Printed all single excitations greater than 0.194472 Printed all double excitations greater than 0.046696 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 22.0625 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.4849 % Double Excitation Contribution : 4.5151 % ||T1||/||T2|| : 4.5987 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 2 | 10 | | 0.884343 | | 2 2 | 1 1 | 17 | | 0.259053 | | 3 3 | 1 1 | 20 | | 0.259053 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 2 2 2 | 11 10 | 65 | 0.084499 | | 1 2 2 1 | 2 2 1 2 | 8 5 | 286 | -0.048487 | | 1 1 2 2 | 4 2 1 1 | 10 8 | 306 | 0.045544 | | 4 1 3 2 | 1 2 1 1 | 15 8 | 366 | -0.045544 | | 1 3 3 1 | 2 2 1 2 | 9 5 | 414 | -0.048487 | | 1 4 3 2 | 2 1 1 1 | 9 7 | 416 | -0.045544 | | 1 1 3 3 | 4 2 1 1 | 11 9 | 437 | -0.045544 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9677 Printed all single excitations greater than 0.195433 Printed all double excitations greater than 0.042497 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 22.8524 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.1717 % Double Excitation Contribution : 2.8283 % ||T1||/||T2|| : 5.8614 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 17 | | -0.695344 | | 3 3 | 1 1 | 20 | | 0.695344 | +-----------------------------------------------------------------------------+ | 1 1 2 2 | 1 1 1 1 | 7 7 | 281 | 0.034054 | | 1 1 2 2 | 3 1 1 1 | 9 7 | 296 | -0.036900 | | 1 1 3 3 | 1 1 1 1 | 8 8 | 409 | -0.034054 | | 1 1 3 3 | 3 1 1 1 | 10 8 | 426 | 0.036900 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9859 Printed all single excitations greater than 0.197151 Printed all double excitations greater than 0.033635 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= 0.839809 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.600719 16.346386 2 0.810783 22.062538 3 0.839811 22.852408 Converged root to diff. -0.000002 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 3 -457.342050025931144 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.3464 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.5488 % Double Excitation Contribution : 5.4512 % ||T1||/||T2|| : 4.1647 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 9 | | 0.969274 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 2 2 | 11 9 | 64 | 0.090298 | | 2 1 2 1 | 1 1 1 2 | 17 9 | 145 | -0.060353 | | 2 1 2 1 | 2 1 1 2 | 18 9 | 162 | -0.071021 | | 3 1 3 1 | 1 1 1 2 | 20 9 | 199 | -0.060353 | | 3 1 3 1 | 2 1 1 2 | 21 9 | 219 | -0.071021 | | 1 2 2 1 | 1 2 1 2 | 7 5 | 279 | -0.047864 | | 1 3 3 1 | 1 2 1 2 | 8 5 | 406 | -0.047864 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9847 Printed all single excitations greater than 0.194472 Printed all double excitations greater than 0.046696 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 22.0625 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.4849 % Double Excitation Contribution : 4.5151 % ||T1||/||T2|| : 4.5987 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 2 | 10 | | 0.884343 | | 2 2 | 1 1 | 17 | | 0.259053 | | 3 3 | 1 1 | 20 | | 0.259053 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 2 2 2 | 11 10 | 65 | 0.084499 | | 1 2 2 1 | 2 2 1 2 | 8 5 | 286 | -0.048487 | | 1 1 2 2 | 4 2 1 1 | 10 8 | 306 | 0.045544 | | 4 1 3 2 | 1 2 1 1 | 15 8 | 366 | -0.045544 | | 1 3 3 1 | 2 2 1 2 | 9 5 | 414 | -0.048487 | | 1 4 3 2 | 2 1 1 1 | 9 7 | 416 | -0.045544 | | 1 1 3 3 | 4 2 1 1 | 11 9 | 437 | -0.045544 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9677 Printed all single excitations greater than 0.195433 Printed all double excitations greater than 0.042497 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 22.8524 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.1717 % Double Excitation Contribution : 2.8283 % ||T1||/||T2|| : 5.8614 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 17 | | -0.695344 | | 3 3 | 1 1 | 20 | | 0.695344 | +-----------------------------------------------------------------------------+ | 1 1 2 2 | 1 1 1 1 | 7 7 | 281 | 0.034054 | | 1 1 2 2 | 3 1 1 1 | 9 7 | 296 | -0.036900 | | 1 1 3 3 | 1 1 1 1 | 8 8 | 409 | -0.034054 | | 1 1 3 3 | 3 1 1 1 | 10 8 | 426 | 0.036900 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9859 Printed all single excitations greater than 0.197151 Printed all double excitations greater than 0.033635 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= 0.810783 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.600733 16.346790 2 0.810800 22.062996 Converged root to diff. -0.000017 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -457.371060377187575 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.3468 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.5548 % Double Excitation Contribution : 5.4452 % ||T1||/||T2|| : 4.1671 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 9 | | 0.969306 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 2 2 | 11 9 | 64 | 0.090243 | | 2 1 2 1 | 1 1 1 2 | 17 9 | 145 | -0.060296 | | 2 1 2 1 | 2 1 1 2 | 18 9 | 162 | -0.070986 | | 3 1 3 1 | 1 1 1 2 | 20 9 | 199 | -0.060296 | | 3 1 3 1 | 2 1 1 2 | 21 9 | 219 | -0.070986 | | 1 2 2 1 | 1 2 1 2 | 7 5 | 279 | -0.047842 | | 1 3 3 1 | 1 2 1 2 | 8 5 | 406 | -0.047842 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9847 Printed all single excitations greater than 0.194479 Printed all double excitations greater than 0.046670 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 22.0630 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.4880 % Double Excitation Contribution : 4.5120 % ||T1||/||T2|| : 4.6003 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 2 | 10 | | 0.884370 | | 2 2 | 1 1 | 17 | | 0.259040 | | 3 3 | 1 1 | 20 | | 0.259040 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 2 2 2 | 11 10 | 65 | 0.084473 | | 1 2 2 1 | 2 2 1 2 | 8 5 | 286 | -0.048471 | | 1 1 2 2 | 4 2 1 1 | 10 8 | 306 | 0.045529 | | 4 1 3 2 | 1 2 1 1 | 15 8 | 366 | -0.045529 | | 1 3 3 1 | 2 2 1 2 | 9 5 | 414 | -0.048471 | | 1 4 3 2 | 2 1 1 1 | 9 7 | 416 | -0.045529 | | 1 1 3 3 | 4 2 1 1 | 11 9 | 437 | -0.045529 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9677 Printed all single excitations greater than 0.195436 Printed all double excitations greater than 0.042483 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.600733 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.600818 16.349100 Converged root to diff. -0.000085 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -457.581042196181556 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.3491 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.5952 % Double Excitation Contribution : 5.4048 % ||T1||/||T2|| : 4.1836 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 9 | | 0.969513 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 2 2 | 11 9 | 64 | 0.089897 | | 2 1 2 1 | 1 1 1 2 | 17 9 | 145 | -0.059908 | | 2 1 2 1 | 2 1 1 2 | 18 9 | 162 | -0.070732 | | 3 1 3 1 | 1 1 1 2 | 20 9 | 199 | -0.059908 | | 3 1 3 1 | 2 1 1 2 | 21 9 | 219 | -0.070732 | | 1 2 2 1 | 1 2 1 2 | 7 5 | 279 | -0.047668 | | 1 3 3 1 | 1 2 1 2 | 8 5 | 406 | -0.047668 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9848 Printed all single excitations greater than 0.194520 Printed all double excitations greater than 0.046496 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 1080 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= 0.777839 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5860575817 15.9474380260 2 0.7264541347 19.7678225715 3 0.7766459631 21.1336116967 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -457.595803002774858 @@ 1 2 -457.455406449772624 @@ 1 3 -457.405214621432037 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.9474 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5405 % Double Excitation Contribution (+/-): 0.2416 % / 1.2179 % ||T1||/||T2|| : 8.2168 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 9 | | 0.979135 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 2 2 | 11 9 | (-) 64 | 0.040527 | | 2 1 2 1 | 1 1 1 2 | 17 9 | (-) 145 | -0.031043 | | 2 1 2 1 | 2 1 1 2 | 18 9 | (-) 162 | -0.035189 | | 3 1 3 1 | 1 1 1 2 | 20 9 | (-) 199 | -0.031043 | | 3 1 3 1 | 2 1 1 2 | 21 9 | (-) 219 | -0.035189 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9822 Printed all single excitations greater than 0.198535 Printed all double excitations greater than 0.024162 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.7678 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3862 % Double Excitation Contribution (+/-): 0.1186 % / 0.4952 % ||T1||/||T2|| : 12.7253 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 2 | 10 | | 0.820158 | | 2 2 | 1 1 | 17 | | -0.372384 | | 3 3 | 1 1 | 20 | | -0.372384 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 2 2 2 | 11 10 | (-) 65 | 0.018682 | | 2 1 2 1 | 2 2 1 1 | 18 2 | (-) 155 | 0.017401 | | 2 1 2 1 | 2 2 1 2 | 18 10 | (-) 163 | -0.016243 | | 3 1 3 1 | 2 2 1 1 | 21 2 | (-) 212 | 0.017401 | | 3 1 3 1 | 2 2 1 2 | 21 10 | (-) 220 | -0.016243 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9754 Printed all single excitations greater than 0.199385 Printed all double excitations greater than 0.015668 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 21.1336 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3011 % Double Excitation Contribution (+/-): 0.1233 % / 0.5755 % ||T1||/||T2|| : 11.9201 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 2 | 10 | | 0.505248 | | 2 2 | 1 1 | 17 | | 0.585784 | | 3 3 | 1 1 | 20 | | 0.585779 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 1 | 10 1 | (-) 46 | -0.006735 | | 1 1 1 1 | 1 2 2 1 | 9 2 | (-) 38 | 0.006411 | | 1 1 1 1 | 2 2 2 1 | 10 2 | (-) 47 | 0.010191 | | 1 1 1 1 | 3 2 2 1 | 11 2 | (-) 57 | -0.009102 | | 1 1 1 1 | 1 3 2 1 | 9 3 | (-) 39 | -0.004113 | | 1 1 1 1 | 4 4 2 1 | 12 4 | (-) 70 | -0.004221 | | 1 1 1 1 | 3 2 2 2 | 11 10 | (-) 65 | 0.013262 | | 2 1 2 1 | 1 1 1 1 | 17 1 | (+) 137 | 0.005959 | | 2 1 2 1 | 2 1 1 1 | 18 1 | (-) 154 | -0.003702 | | 2 1 2 1 | 2 2 1 1 | 18 2 | (+) 155 | 0.006667 | | 2 1 2 1 | 2 2 1 1 | 18 2 | (-) 155 | 0.007908 | | 2 1 2 1 | 1 4 1 1 | 17 4 | (+) 140 | 0.003836 | | 2 1 2 1 | 1 1 1 2 | 17 9 | (+) 145 | 0.005341 | | 2 1 2 1 | 1 1 1 2 | 17 9 | (-) 145 | 0.007387 | | 2 1 2 1 | 2 1 1 2 | 18 9 | (+) 162 | -0.005382 | | 2 1 2 1 | 2 1 1 2 | 18 9 | (-) 162 | -0.004252 | | 2 1 2 1 | 1 2 1 2 | 17 10 | (+) 146 | -0.005192 | | 2 1 2 1 | 1 2 1 2 | 17 10 | (-) 146 | -0.012454 | | 2 1 2 1 | 2 2 1 2 | 18 10 | (+) 163 | 0.006691 | | 2 1 2 1 | 2 2 1 2 | 18 10 | (-) 163 | -0.012585 | | 2 1 2 1 | 1 3 1 2 | 17 11 | (+) 147 | 0.003816 | | 2 1 2 1 | 1 3 1 2 | 17 11 | (-) 147 | -0.008207 | | 2 1 2 1 | 2 3 1 2 | 18 11 | (-) 164 | 0.006381 | | 2 1 2 1 | 1 4 1 2 | 17 12 | (+) 148 | -0.005505 | | 2 1 2 1 | 2 4 1 2 | 18 12 | (+) 165 | 0.003461 | | 2 1 2 1 | 2 5 1 2 | 18 13 | (+) 166 | 0.006325 | | 2 1 2 1 | 2 6 1 2 | 18 14 | (-) 167 | 0.004287 | | 3 1 3 1 | 1 1 1 1 | 20 1 | (+) 191 | 0.005958 | | 3 1 3 1 | 2 1 1 1 | 21 1 | (-) 211 | -0.003702 | | 3 1 3 1 | 2 2 1 1 | 21 2 | (+) 212 | 0.006667 | | 3 1 3 1 | 2 2 1 1 | 21 2 | (-) 212 | 0.007908 | | 3 1 3 1 | 1 4 1 1 | 20 4 | (+) 194 | -0.003835 | | 3 1 3 1 | 1 1 1 2 | 20 9 | (+) 199 | 0.005341 | | 3 1 3 1 | 1 1 1 2 | 20 9 | (-) 199 | 0.007387 | | 3 1 3 1 | 2 1 1 2 | 21 9 | (+) 219 | -0.005382 | | 3 1 3 1 | 2 1 1 2 | 21 9 | (-) 219 | -0.004252 | | 3 1 3 1 | 1 2 1 2 | 20 10 | (+) 200 | -0.005192 | | 3 1 3 1 | 1 2 1 2 | 20 10 | (-) 200 | -0.012454 | | 3 1 3 1 | 2 2 1 2 | 21 10 | (+) 220 | 0.006691 | | 3 1 3 1 | 2 2 1 2 | 21 10 | (-) 220 | -0.012585 | | 3 1 3 1 | 1 3 1 2 | 20 11 | (+) 201 | 0.003816 | | 3 1 3 1 | 1 3 1 2 | 20 11 | (-) 201 | -0.008207 | | 3 1 3 1 | 2 3 1 2 | 21 11 | (-) 221 | 0.006381 | | 3 1 3 1 | 1 4 1 2 | 20 12 | (+) 202 | 0.005505 | | 3 1 3 1 | 2 4 1 2 | 21 12 | (+) 222 | -0.003461 | | 3 1 3 1 | 2 5 1 2 | 21 13 | (+) 223 | 0.006325 | | 3 1 3 1 | 2 6 1 2 | 21 14 | (-) 224 | 0.004287 | | 3 2 3 2 | 1 1 1 1 | 20 17 | (+) 207 | -0.012324 | | 3 2 3 2 | 2 1 1 1 | 21 17 | (+) 227 | -0.003633 | | 3 2 3 2 | 1 2 1 1 | 20 18 | (+) 208 | -0.003633 | | 3 2 3 2 | 2 2 1 1 | 21 18 | (+) 228 | 0.005207 | | 2 2 1 1 | 2 1 2 1 | 5 1 | (-) 264 | 0.007080 | | 2 2 1 1 | 1 2 2 1 | 4 2 | (-) 261 | -0.004606 | | 2 2 1 1 | 2 1 2 2 | 5 4 | (-) 267 | -0.011051 | | 1 2 2 1 | 2 1 1 1 | 8 1 | (-) 282 | -0.007370 | | 1 2 2 1 | 3 1 1 1 | 9 1 | (-) 290 | 0.005956 | | 1 2 2 1 | 4 1 1 1 | 10 1 | (-) 299 | -0.011863 | | 1 2 2 1 | 5 1 1 1 | 11 1 | (-) 309 | -0.005079 | | 1 2 2 1 | 2 2 1 1 | 8 2 | (-) 283 | -0.005935 | | 1 2 2 1 | 2 1 1 2 | 8 4 | (-) 285 | 0.008470 | | 1 2 2 1 | 3 1 1 2 | 9 4 | (-) 293 | -0.007859 | | 1 2 2 1 | 4 1 1 2 | 10 4 | (-) 302 | 0.011867 | | 1 2 2 1 | 5 1 1 2 | 11 4 | (-) 312 | 0.003352 | | 1 2 2 1 | 6 1 1 2 | 12 4 | (-) 323 | 0.003353 | | 1 2 2 1 | 1 2 1 2 | 7 5 | (-) 279 | -0.008415 | | 1 2 2 1 | 2 2 1 2 | 8 5 | (-) 286 | 0.013839 | | 1 2 2 1 | 5 2 1 2 | 11 5 | (-) 313 | 0.005668 | | 1 2 2 1 | 4 3 1 2 | 10 6 | (-) 304 | -0.004783 | | 4 2 3 1 | 1 1 1 1 | 15 1 | (+) 359 | 0.003836 | | 4 2 3 1 | 1 1 1 1 | 15 1 | (-) 359 | 0.011863 | | 4 2 3 1 | 1 1 1 2 | 15 4 | (+) 362 | -0.005505 | | 4 2 3 1 | 1 1 1 2 | 15 4 | (-) 362 | -0.011867 | | 4 2 3 1 | 1 2 1 2 | 15 5 | (+) 363 | 0.003461 | | 4 2 3 1 | 1 3 1 2 | 15 6 | (-) 364 | 0.004783 | | 1 1 2 2 | 2 1 1 1 | 8 7 | (-) 288 | -0.006859 | | 1 1 2 2 | 3 1 1 1 | 9 7 | (-) 296 | 0.004417 | | 1 1 2 2 | 4 1 1 1 | 10 7 | (-) 305 | -0.007021 | | 1 1 2 2 | 3 2 1 1 | 9 8 | (-) 297 | -0.003489 | | 1 1 2 2 | 4 2 1 1 | 10 8 | (-) 306 | 0.010403 | | 1 1 2 2 | 5 4 1 1 | 11 10 | (-) 318 | -0.004042 | | 4 1 3 2 | 1 1 1 1 | 15 7 | (-) 365 | 0.007021 | | 4 1 3 2 | 1 2 1 1 | 15 8 | (-) 366 | -0.010403 | | 4 1 3 2 | 1 4 1 1 | 15 10 | (+) 368 | -0.009919 | | 4 1 3 2 | 1 5 1 1 | 15 11 | (-) 369 | -0.004042 | | 3 3 1 1 | 2 1 2 1 | 5 1 | (-) 384 | 0.007080 | | 3 3 1 1 | 1 2 2 1 | 4 2 | (-) 381 | -0.004606 | | 3 3 1 1 | 2 1 2 2 | 5 4 | (-) 387 | -0.011051 | | 4 3 2 1 | 1 1 1 1 | 7 1 | (+) 395 | 0.003835 | | 4 3 2 1 | 1 1 1 1 | 7 1 | (-) 395 | 0.011862 | | 4 3 2 1 | 1 1 1 2 | 7 4 | (+) 398 | -0.005505 | | 4 3 2 1 | 1 1 1 2 | 7 4 | (-) 398 | -0.011867 | | 4 3 2 1 | 1 2 1 2 | 7 5 | (+) 399 | 0.003461 | | 4 3 2 1 | 1 3 1 2 | 7 6 | (-) 400 | 0.004783 | | 1 3 3 1 | 2 1 1 1 | 9 1 | (-) 410 | -0.007370 | | 1 3 3 1 | 3 1 1 1 | 10 1 | (-) 419 | 0.005956 | | 1 3 3 1 | 4 1 1 1 | 11 1 | (-) 429 | 0.011862 | | 1 3 3 1 | 5 1 1 1 | 12 1 | (-) 440 | -0.005079 | | 1 3 3 1 | 2 2 1 1 | 9 2 | (-) 411 | -0.005934 | | 1 3 3 1 | 2 1 1 2 | 9 4 | (-) 413 | 0.008470 | | 1 3 3 1 | 3 1 1 2 | 10 4 | (-) 422 | -0.007859 | | 1 3 3 1 | 4 1 1 2 | 11 4 | (-) 432 | -0.011867 | | 1 3 3 1 | 5 1 1 2 | 12 4 | (-) 443 | 0.003352 | | 1 3 3 1 | 6 1 1 2 | 13 4 | (-) 455 | 0.003353 | | 1 3 3 1 | 1 2 1 2 | 8 5 | (-) 406 | -0.008415 | | 1 3 3 1 | 2 2 1 2 | 9 5 | (-) 414 | 0.013839 | | 1 3 3 1 | 5 2 1 2 | 12 5 | (-) 444 | 0.005668 | | 1 3 3 1 | 4 3 1 2 | 11 6 | (-) 434 | 0.004783 | | 1 4 3 2 | 1 1 1 1 | 8 7 | (-) 408 | -0.007021 | | 1 4 3 2 | 2 1 1 1 | 9 7 | (-) 416 | 0.010403 | | 1 4 3 2 | 5 1 1 1 | 12 7 | (-) 446 | 0.004042 | | 1 1 3 3 | 2 1 1 1 | 9 8 | (-) 417 | -0.006859 | | 1 1 3 3 | 3 1 1 1 | 10 8 | (-) 426 | 0.004417 | | 1 1 3 3 | 4 1 1 1 | 11 8 | (-) 436 | 0.007021 | | 1 1 3 3 | 3 2 1 1 | 10 9 | (-) 427 | -0.003489 | | 1 1 3 3 | 4 2 1 1 | 11 9 | (-) 437 | -0.010403 | | 1 1 3 3 | 5 4 1 1 | 12 11 | (-) 450 | 0.004042 | | 4 4 1 1 | 1 1 2 1 | 2 1 | (-) 495 | -0.004221 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9736 Printed all single excitations greater than 0.199300 Printed all double excitations greater than 0.003344 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= 0.776646 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.586057 15.947415 2 0.726454 19.767832 3 0.776646 21.133620 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 -457.405214305064078 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.9474 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5405 % Double Excitation Contribution (+/-): 0.2416 % / 1.2179 % ||T1||/||T2|| : 8.2168 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 9 | | 0.979135 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 2 2 | 11 9 | (-) 64 | 0.040527 | | 2 1 2 1 | 1 1 1 2 | 17 9 | (-) 145 | -0.031043 | | 2 1 2 1 | 2 1 1 2 | 18 9 | (-) 162 | -0.035189 | | 3 1 3 1 | 1 1 1 2 | 20 9 | (-) 199 | -0.031043 | | 3 1 3 1 | 2 1 1 2 | 21 9 | (-) 219 | -0.035189 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9822 Printed all single excitations greater than 0.198535 Printed all double excitations greater than 0.024162 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.7678 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3862 % Double Excitation Contribution (+/-): 0.1186 % / 0.4952 % ||T1||/||T2|| : 12.7252 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 2 | 10 | | 0.820160 | | 2 2 | 1 1 | 17 | | -0.372381 | | 3 3 | 1 1 | 20 | | -0.372381 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 2 2 2 | 11 10 | (-) 65 | 0.018682 | | 2 1 2 1 | 2 2 1 1 | 18 2 | (-) 155 | 0.017401 | | 2 1 2 1 | 2 2 1 2 | 18 10 | (-) 163 | -0.016243 | | 3 1 3 1 | 2 2 1 1 | 21 2 | (-) 212 | 0.017401 | | 3 1 3 1 | 2 2 1 2 | 21 10 | (-) 220 | -0.016243 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9754 Printed all single excitations greater than 0.199385 Printed all double excitations greater than 0.015668 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 21.1336 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3011 % Double Excitation Contribution (+/-): 0.1233 % / 0.5755 % ||T1||/||T2|| : 11.9202 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 2 | 10 | | 0.505245 | | 2 2 | 1 1 | 17 | | 0.585786 | | 3 3 | 1 1 | 20 | | 0.585780 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 1 | 10 1 | (-) 46 | -0.006735 | | 1 1 1 1 | 1 2 2 1 | 9 2 | (-) 38 | 0.006411 | | 1 1 1 1 | 2 2 2 1 | 10 2 | (-) 47 | 0.010191 | | 1 1 1 1 | 3 2 2 1 | 11 2 | (-) 57 | -0.009102 | | 1 1 1 1 | 1 3 2 1 | 9 3 | (-) 39 | -0.004113 | | 1 1 1 1 | 4 4 2 1 | 12 4 | (-) 70 | -0.004221 | | 1 1 1 1 | 3 2 2 2 | 11 10 | (-) 65 | 0.013262 | | 2 1 2 1 | 1 1 1 1 | 17 1 | (+) 137 | 0.005959 | | 2 1 2 1 | 2 1 1 1 | 18 1 | (-) 154 | -0.003702 | | 2 1 2 1 | 2 2 1 1 | 18 2 | (+) 155 | 0.006667 | | 2 1 2 1 | 2 2 1 1 | 18 2 | (-) 155 | 0.007908 | | 2 1 2 1 | 1 4 1 1 | 17 4 | (+) 140 | 0.003836 | | 2 1 2 1 | 1 1 1 2 | 17 9 | (+) 145 | 0.005341 | | 2 1 2 1 | 1 1 1 2 | 17 9 | (-) 145 | 0.007387 | | 2 1 2 1 | 2 1 1 2 | 18 9 | (+) 162 | -0.005382 | | 2 1 2 1 | 2 1 1 2 | 18 9 | (-) 162 | -0.004252 | | 2 1 2 1 | 1 2 1 2 | 17 10 | (+) 146 | -0.005192 | | 2 1 2 1 | 1 2 1 2 | 17 10 | (-) 146 | -0.012454 | | 2 1 2 1 | 2 2 1 2 | 18 10 | (+) 163 | 0.006691 | | 2 1 2 1 | 2 2 1 2 | 18 10 | (-) 163 | -0.012585 | | 2 1 2 1 | 1 3 1 2 | 17 11 | (+) 147 | 0.003816 | | 2 1 2 1 | 1 3 1 2 | 17 11 | (-) 147 | -0.008207 | | 2 1 2 1 | 2 3 1 2 | 18 11 | (-) 164 | 0.006381 | | 2 1 2 1 | 1 4 1 2 | 17 12 | (+) 148 | -0.005505 | | 2 1 2 1 | 2 4 1 2 | 18 12 | (+) 165 | 0.003461 | | 2 1 2 1 | 2 5 1 2 | 18 13 | (+) 166 | 0.006325 | | 2 1 2 1 | 2 6 1 2 | 18 14 | (-) 167 | 0.004287 | | 3 1 3 1 | 1 1 1 1 | 20 1 | (+) 191 | 0.005958 | | 3 1 3 1 | 2 1 1 1 | 21 1 | (-) 211 | -0.003702 | | 3 1 3 1 | 2 2 1 1 | 21 2 | (+) 212 | 0.006667 | | 3 1 3 1 | 2 2 1 1 | 21 2 | (-) 212 | 0.007908 | | 3 1 3 1 | 1 4 1 1 | 20 4 | (+) 194 | -0.003835 | | 3 1 3 1 | 1 1 1 2 | 20 9 | (+) 199 | 0.005341 | | 3 1 3 1 | 1 1 1 2 | 20 9 | (-) 199 | 0.007387 | | 3 1 3 1 | 2 1 1 2 | 21 9 | (+) 219 | -0.005382 | | 3 1 3 1 | 2 1 1 2 | 21 9 | (-) 219 | -0.004252 | | 3 1 3 1 | 1 2 1 2 | 20 10 | (+) 200 | -0.005192 | | 3 1 3 1 | 1 2 1 2 | 20 10 | (-) 200 | -0.012454 | | 3 1 3 1 | 2 2 1 2 | 21 10 | (+) 220 | 0.006691 | | 3 1 3 1 | 2 2 1 2 | 21 10 | (-) 220 | -0.012585 | | 3 1 3 1 | 1 3 1 2 | 20 11 | (+) 201 | 0.003816 | | 3 1 3 1 | 1 3 1 2 | 20 11 | (-) 201 | -0.008207 | | 3 1 3 1 | 2 3 1 2 | 21 11 | (-) 221 | 0.006381 | | 3 1 3 1 | 1 4 1 2 | 20 12 | (+) 202 | 0.005505 | | 3 1 3 1 | 2 4 1 2 | 21 12 | (+) 222 | -0.003461 | | 3 1 3 1 | 2 5 1 2 | 21 13 | (+) 223 | 0.006325 | | 3 1 3 1 | 2 6 1 2 | 21 14 | (-) 224 | 0.004287 | | 3 2 3 2 | 1 1 1 1 | 20 17 | (+) 207 | -0.012324 | | 3 2 3 2 | 2 1 1 1 | 21 17 | (+) 227 | -0.003633 | | 3 2 3 2 | 1 2 1 1 | 20 18 | (+) 208 | -0.003633 | | 3 2 3 2 | 2 2 1 1 | 21 18 | (+) 228 | 0.005207 | | 2 2 1 1 | 2 1 2 1 | 5 1 | (-) 264 | 0.007080 | | 2 2 1 1 | 1 2 2 1 | 4 2 | (-) 261 | -0.004606 | | 2 2 1 1 | 2 1 2 2 | 5 4 | (-) 267 | -0.011051 | | 1 2 2 1 | 2 1 1 1 | 8 1 | (-) 282 | -0.007370 | | 1 2 2 1 | 3 1 1 1 | 9 1 | (-) 290 | 0.005956 | | 1 2 2 1 | 4 1 1 1 | 10 1 | (-) 299 | -0.011863 | | 1 2 2 1 | 5 1 1 1 | 11 1 | (-) 309 | -0.005079 | | 1 2 2 1 | 2 2 1 1 | 8 2 | (-) 283 | -0.005934 | | 1 2 2 1 | 2 1 1 2 | 8 4 | (-) 285 | 0.008470 | | 1 2 2 1 | 3 1 1 2 | 9 4 | (-) 293 | -0.007859 | | 1 2 2 1 | 4 1 1 2 | 10 4 | (-) 302 | 0.011867 | | 1 2 2 1 | 5 1 1 2 | 11 4 | (-) 312 | 0.003352 | | 1 2 2 1 | 6 1 1 2 | 12 4 | (-) 323 | 0.003353 | | 1 2 2 1 | 1 2 1 2 | 7 5 | (-) 279 | -0.008415 | | 1 2 2 1 | 2 2 1 2 | 8 5 | (-) 286 | 0.013839 | | 1 2 2 1 | 5 2 1 2 | 11 5 | (-) 313 | 0.005668 | | 1 2 2 1 | 4 3 1 2 | 10 6 | (-) 304 | -0.004783 | | 4 2 3 1 | 1 1 1 1 | 15 1 | (+) 359 | 0.003836 | | 4 2 3 1 | 1 1 1 1 | 15 1 | (-) 359 | 0.011863 | | 4 2 3 1 | 1 1 1 2 | 15 4 | (+) 362 | -0.005505 | | 4 2 3 1 | 1 1 1 2 | 15 4 | (-) 362 | -0.011867 | | 4 2 3 1 | 1 2 1 2 | 15 5 | (+) 363 | 0.003461 | | 4 2 3 1 | 1 3 1 2 | 15 6 | (-) 364 | 0.004783 | | 1 1 2 2 | 2 1 1 1 | 8 7 | (-) 288 | -0.006859 | | 1 1 2 2 | 3 1 1 1 | 9 7 | (-) 296 | 0.004417 | | 1 1 2 2 | 4 1 1 1 | 10 7 | (-) 305 | -0.007021 | | 1 1 2 2 | 3 2 1 1 | 9 8 | (-) 297 | -0.003489 | | 1 1 2 2 | 4 2 1 1 | 10 8 | (-) 306 | 0.010403 | | 1 1 2 2 | 5 4 1 1 | 11 10 | (-) 318 | -0.004042 | | 4 1 3 2 | 1 1 1 1 | 15 7 | (-) 365 | 0.007021 | | 4 1 3 2 | 1 2 1 1 | 15 8 | (-) 366 | -0.010403 | | 4 1 3 2 | 1 4 1 1 | 15 10 | (+) 368 | -0.009919 | | 4 1 3 2 | 1 5 1 1 | 15 11 | (-) 369 | -0.004042 | | 3 3 1 1 | 2 1 2 1 | 5 1 | (-) 384 | 0.007080 | | 3 3 1 1 | 1 2 2 1 | 4 2 | (-) 381 | -0.004606 | | 3 3 1 1 | 2 1 2 2 | 5 4 | (-) 387 | -0.011051 | | 4 3 2 1 | 1 1 1 1 | 7 1 | (+) 395 | 0.003835 | | 4 3 2 1 | 1 1 1 1 | 7 1 | (-) 395 | 0.011862 | | 4 3 2 1 | 1 1 1 2 | 7 4 | (+) 398 | -0.005505 | | 4 3 2 1 | 1 1 1 2 | 7 4 | (-) 398 | -0.011867 | | 4 3 2 1 | 1 2 1 2 | 7 5 | (+) 399 | 0.003461 | | 4 3 2 1 | 1 3 1 2 | 7 6 | (-) 400 | 0.004783 | | 1 3 3 1 | 2 1 1 1 | 9 1 | (-) 410 | -0.007370 | | 1 3 3 1 | 3 1 1 1 | 10 1 | (-) 419 | 0.005956 | | 1 3 3 1 | 4 1 1 1 | 11 1 | (-) 429 | 0.011862 | | 1 3 3 1 | 5 1 1 1 | 12 1 | (-) 440 | -0.005079 | | 1 3 3 1 | 2 2 1 1 | 9 2 | (-) 411 | -0.005934 | | 1 3 3 1 | 2 1 1 2 | 9 4 | (-) 413 | 0.008470 | | 1 3 3 1 | 3 1 1 2 | 10 4 | (-) 422 | -0.007859 | | 1 3 3 1 | 4 1 1 2 | 11 4 | (-) 432 | -0.011867 | | 1 3 3 1 | 5 1 1 2 | 12 4 | (-) 443 | 0.003352 | | 1 3 3 1 | 6 1 1 2 | 13 4 | (-) 455 | 0.003353 | | 1 3 3 1 | 1 2 1 2 | 8 5 | (-) 406 | -0.008415 | | 1 3 3 1 | 2 2 1 2 | 9 5 | (-) 414 | 0.013839 | | 1 3 3 1 | 5 2 1 2 | 12 5 | (-) 444 | 0.005668 | | 1 3 3 1 | 4 3 1 2 | 11 6 | (-) 434 | 0.004783 | | 1 4 3 2 | 1 1 1 1 | 8 7 | (-) 408 | -0.007021 | | 1 4 3 2 | 2 1 1 1 | 9 7 | (-) 416 | 0.010403 | | 1 4 3 2 | 5 1 1 1 | 12 7 | (-) 446 | 0.004042 | | 1 1 3 3 | 2 1 1 1 | 9 8 | (-) 417 | -0.006859 | | 1 1 3 3 | 3 1 1 1 | 10 8 | (-) 426 | 0.004417 | | 1 1 3 3 | 4 1 1 1 | 11 8 | (-) 436 | 0.007021 | | 1 1 3 3 | 3 2 1 1 | 10 9 | (-) 427 | -0.003489 | | 1 1 3 3 | 4 2 1 1 | 11 9 | (-) 437 | -0.010403 | | 1 1 3 3 | 5 4 1 1 | 12 11 | (-) 450 | 0.004042 | | 4 4 1 1 | 1 1 2 1 | 2 1 | (-) 495 | -0.004221 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9736 Printed all single excitations greater than 0.199300 Printed all double excitations greater than 0.003344 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= 0.726454 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.586072 15.947828 2 0.726469 19.768236 Converged root to diff. -0.000015 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -457.455391240529480 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.9478 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5430 % Double Excitation Contribution (+/-): 0.2412 % / 1.2159 % ||T1||/||T2|| : 8.2239 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 9 | | 0.979152 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 2 2 | 11 9 | (-) 64 | 0.040491 | | 2 1 2 1 | 1 1 1 2 | 17 9 | (-) 145 | -0.030997 | | 2 1 2 1 | 2 1 1 2 | 18 9 | (-) 162 | -0.035165 | | 3 1 3 1 | 1 1 1 2 | 20 9 | (-) 199 | -0.030997 | | 3 1 3 1 | 2 1 1 2 | 21 9 | (-) 219 | -0.035165 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9822 Printed all single excitations greater than 0.198538 Printed all double excitations greater than 0.024141 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.7682 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3863 % Double Excitation Contribution (+/-): 0.1186 % / 0.4952 % ||T1||/||T2|| : 12.7253 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 2 | 10 | | 0.820160 | | 2 2 | 1 1 | 17 | | -0.372382 | | 3 3 | 1 1 | 20 | | -0.372382 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 2 2 2 | 11 10 | (-) 65 | 0.018682 | | 2 1 2 1 | 2 2 1 1 | 18 2 | (-) 155 | 0.017401 | | 2 1 2 1 | 2 2 1 2 | 18 10 | (-) 163 | -0.016243 | | 3 1 3 1 | 2 2 1 1 | 21 2 | (-) 212 | 0.017401 | | 3 1 3 1 | 2 2 1 2 | 21 10 | (-) 220 | -0.016243 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9754 Printed all single excitations greater than 0.199385 Printed all double excitations greater than 0.015668 Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.586072 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.586116 15.949032 Converged root to diff. -0.000044 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -457.595744432353854 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.9490 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5499 % Double Excitation Contribution (+/-): 0.2399 % / 1.2103 % ||T1||/||T2|| : 8.2437 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 9 | | 0.979196 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 2 2 | 11 9 | (-) 64 | 0.040391 | | 2 1 2 1 | 1 1 1 2 | 17 9 | (-) 145 | -0.030880 | | 2 1 2 1 | 2 1 1 2 | 18 9 | (-) 162 | -0.035088 | | 3 1 3 1 | 1 1 1 2 | 20 9 | (-) 199 | -0.030880 | | 3 1 3 1 | 2 1 1 2 | 21 9 | (-) 219 | -0.035088 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9823 Printed all single excitations greater than 0.198545 Printed all double excitations greater than 0.024084 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 465 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= 0.883749 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4320633692 11.7570423430 2 0.6486984185 17.6519819011 3 0.8824741814 24.0133440048 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -457.749797215296383 @@ 2 2 -457.533162166062255 @@ 2 3 -457.299386403145604 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.7570 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8313 % Double Excitation Contribution : 3.1687 % ||T1||/||T2|| : 5.5280 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 7 | | 0.980872 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 3 1 2 | 2 11 | 152 | -0.059967 | | 1 1 2 1 | 8 2 1 2 | 14 10 | 149 | -0.086095 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9865 Printed all single excitations greater than 0.196806 Printed all double excitations greater than 0.035602 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.6520 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.3523 % Double Excitation Contribution : 2.6477 % ||T1||/||T2|| : 6.0637 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 2 1 | 8 | | 0.972567 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 3 2 2 | 6 11 | 156 | -0.050291 | | 2 1 1 1 | 3 4 2 2 | 6 12 | 171 | -0.043786 | | 2 1 1 1 | 2 6 2 2 | 5 14 | 200 | -0.033529 | | 1 1 2 1 | 2 7 1 1 | 8 7 | 98 | -0.033408 | | 1 1 2 1 | 8 3 1 2 | 14 11 | 164 | 0.051390 | | 1 3 2 3 | 4 2 1 1 | 10 21 | 310 | 0.033529 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9779 Printed all single excitations greater than 0.197335 Printed all double excitations greater than 0.032543 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 24.0133 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.9902 % Double Excitation Contribution : 4.0098 % ||T1||/||T2|| : 4.8927 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 3 1 | 9 | | 0.960264 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 5 2 2 | 6 13 | 186 | 0.047638 | | 1 1 2 1 | 8 3 1 2 | 14 11 | 164 | 0.042590 | | 1 1 2 1 | 1 5 1 2 | 7 13 | 187 | -0.071616 | | 1 1 2 1 | 7 5 1 2 | 13 13 | 193 | -0.041870 | | 1 1 2 1 | 8 5 1 2 | 14 13 | 194 | 0.043619 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9669 Printed all single excitations greater than 0.195949 Printed all double excitations greater than 0.040049 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= 0.882474 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.432064 11.757052 2 0.648699 17.652008 3 0.882475 24.013359 Converged root to diff. -0.000001 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 3 -457.299385857907680 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.7571 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8313 % Double Excitation Contribution : 3.1687 % ||T1||/||T2|| : 5.5280 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 7 | | 0.980872 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 3 1 2 | 2 11 | 152 | -0.059967 | | 1 1 2 1 | 8 2 1 2 | 14 10 | 149 | -0.086095 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9865 Printed all single excitations greater than 0.196806 Printed all double excitations greater than 0.035602 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.6520 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.3523 % Double Excitation Contribution : 2.6477 % ||T1||/||T2|| : 6.0637 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 2 1 | 8 | | 0.972567 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 3 2 2 | 6 11 | 156 | -0.050291 | | 2 1 1 1 | 3 4 2 2 | 6 12 | 171 | -0.043786 | | 2 1 1 1 | 2 6 2 2 | 5 14 | 200 | -0.033529 | | 1 1 2 1 | 2 7 1 1 | 8 7 | 98 | -0.033408 | | 1 1 2 1 | 8 3 1 2 | 14 11 | 164 | 0.051390 | | 1 3 2 3 | 4 2 1 1 | 10 21 | 310 | 0.033529 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9779 Printed all single excitations greater than 0.197335 Printed all double excitations greater than 0.032543 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 24.0134 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.9902 % Double Excitation Contribution : 4.0098 % ||T1||/||T2|| : 4.8927 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 3 1 | 9 | | 0.960264 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 5 2 2 | 6 13 | 186 | 0.047638 | | 1 1 2 1 | 8 3 1 2 | 14 11 | 164 | 0.042590 | | 1 1 2 1 | 1 5 1 2 | 7 13 | 187 | -0.071616 | | 1 1 2 1 | 7 5 1 2 | 13 13 | 193 | -0.041870 | | 1 1 2 1 | 8 5 1 2 | 14 13 | 194 | 0.043619 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9669 Printed all single excitations greater than 0.195949 Printed all double excitations greater than 0.040049 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= 0.648699 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.432169 11.759911 2 0.648876 17.656801 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= 0.648876 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.432169 11.759910 2 0.648875 17.656798 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 -457.532985187756537 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.7599 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8541 % Double Excitation Contribution : 3.1459 % ||T1||/||T2|| : 5.5486 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 7 | | 0.980995 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 3 1 2 | 2 11 | 152 | -0.059582 | | 1 1 2 1 | 8 2 1 2 | 14 10 | 149 | -0.085699 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9865 Printed all single excitations greater than 0.196829 Printed all double excitations greater than 0.035473 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.6568 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.3635 % Double Excitation Contribution : 2.6365 % ||T1||/||T2|| : 6.0769 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 2 1 | 8 | | 0.972634 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 3 2 2 | 6 11 | 156 | -0.050175 | | 2 1 1 1 | 3 4 2 2 | 6 12 | 171 | -0.043718 | | 2 1 1 1 | 2 6 2 2 | 5 14 | 200 | -0.033495 | | 1 1 2 1 | 2 7 1 1 | 8 7 | 98 | -0.033351 | | 1 1 2 1 | 8 3 1 2 | 14 11 | 164 | 0.051184 | | 1 3 2 3 | 4 2 1 1 | 10 21 | 310 | 0.033495 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9780 Printed all single excitations greater than 0.197346 Printed all double excitations greater than 0.032475 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.432169 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.432258 11.762329 Converged root to diff. -0.000089 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 1 -457.749602949073960 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.7623 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8721 % Double Excitation Contribution : 3.1279 % ||T1||/||T2|| : 5.5651 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 7 | | 0.981089 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 3 1 2 | 2 11 | 152 | -0.059282 | | 1 1 2 1 | 8 2 1 2 | 14 10 | 149 | -0.085379 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9866 Printed all single excitations greater than 0.196847 Printed all double excitations greater than 0.035372 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 915 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= 0.850343 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4168535824 11.3431629912 2 0.5995284584 16.3139992253 3 0.8494156833 23.1137765129 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -457.765007002074185 @@ 2 2 -457.582332126158747 @@ 2 3 -457.332444901196368 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.3432 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1381 % Double Excitation Contribution (+/-): 0.1801 % / 0.6819 % ||T1||/||T2|| : 10.7247 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 7 | | 0.989422 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 3 1 2 | 2 11 | (+) 152 | -0.020306 | | 2 1 1 1 | 2 3 1 2 | 2 11 | (-) 152 | 0.030901 | | 1 1 2 1 | 8 2 1 2 | 14 10 | (-) 149 | 0.032932 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9907 Printed all single excitations greater than 0.199136 Printed all double excitations greater than 0.018568 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.3140 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4486 % Double Excitation Contribution (+/-): 0.0771 % / 0.4742 % ||T1||/||T2|| : 13.4299 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 2 1 | 8 | | 0.966933 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 4 2 2 | 6 12 | (-) 171 | 0.022608 | | 2 1 1 1 | 2 6 2 2 | 5 14 | (-) 200 | -0.017181 | | 1 1 2 1 | 2 7 1 1 | 8 7 | (-) 98 | -0.015732 | | 1 3 2 3 | 4 2 1 1 | 10 21 | (-) 310 | 0.017181 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9676 Printed all single excitations greater than 0.199448 Printed all double excitations greater than 0.014851 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 23.1138 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0180 % Double Excitation Contribution (+/-): 0.1385 % / 0.8435 % ||T1||/||T2|| : 10.0417 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 2 1 | 8 | | 0.202992 | | 1 2 | 3 1 | 9 | | 0.949891 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 5 2 2 | 6 13 | (-) 186 | -0.027330 | | 1 1 2 1 | 8 3 1 2 | 14 11 | (-) 164 | -0.021617 | | 1 1 2 1 | 1 5 1 2 | 7 13 | (-) 187 | 0.028322 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9724 Printed all single excitations greater than 0.199016 Printed all double excitations greater than 0.019819 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= 0.849416 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.416853 11.343159 2 0.599529 16.314012 3 0.849416 23.113777 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 -457.332444891867397 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.3432 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1381 % Double Excitation Contribution (+/-): 0.1801 % / 0.6819 % ||T1||/||T2|| : 10.7247 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 7 | | 0.989422 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 3 1 2 | 2 11 | (+) 152 | -0.020306 | | 2 1 1 1 | 2 3 1 2 | 2 11 | (-) 152 | 0.030901 | | 1 1 2 1 | 8 2 1 2 | 14 10 | (-) 149 | 0.032932 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9907 Printed all single excitations greater than 0.199136 Printed all double excitations greater than 0.018568 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.3140 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4486 % Double Excitation Contribution (+/-): 0.0771 % / 0.4742 % ||T1||/||T2|| : 13.4299 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 2 1 | 8 | | 0.966933 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 4 2 2 | 6 12 | (-) 171 | 0.022608 | | 2 1 1 1 | 2 6 2 2 | 5 14 | (-) 200 | -0.017181 | | 1 1 2 1 | 2 7 1 1 | 8 7 | (-) 98 | -0.015732 | | 1 3 2 3 | 4 2 1 1 | 10 21 | (-) 310 | 0.017181 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9676 Printed all single excitations greater than 0.199448 Printed all double excitations greater than 0.014851 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 23.1138 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0180 % Double Excitation Contribution (+/-): 0.1385 % / 0.8435 % ||T1||/||T2|| : 10.0417 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 2 1 | 8 | | 0.202991 | | 1 2 | 3 1 | 9 | | 0.949891 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 5 2 2 | 6 13 | (-) 186 | -0.027330 | | 1 1 2 1 | 8 3 1 2 | 14 11 | (-) 164 | -0.021617 | | 1 1 2 1 | 1 5 1 2 | 7 13 | (-) 187 | 0.028322 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9724 Printed all single excitations greater than 0.199016 Printed all double excitations greater than 0.019819 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= 0.599529 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.416955 11.345934 2 0.599695 16.318526 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= 0.599695 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.416955 11.345934 2 0.599695 16.318524 Converged root to diff. 0.000000 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -457.582165846157864 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.3459 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1445 % Double Excitation Contribution (+/-): 0.1786 % / 0.6769 % ||T1||/||T2|| : 10.7651 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 7 | | 0.989468 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 3 1 2 | 2 11 | (+) 152 | -0.020157 | | 2 1 1 1 | 2 3 1 2 | 2 11 | (-) 152 | 0.030723 | | 1 1 2 1 | 8 2 1 2 | 14 10 | (-) 149 | 0.032785 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9907 Printed all single excitations greater than 0.199143 Printed all double excitations greater than 0.018499 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.3185 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4508 % Double Excitation Contribution (+/-): 0.0768 % / 0.4724 % ||T1||/||T2|| : 13.4563 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 2 1 | 8 | | 0.966966 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 4 2 2 | 6 12 | (-) 171 | 0.022549 | | 2 1 1 1 | 2 6 2 2 | 5 14 | (-) 200 | -0.017160 | | 1 1 2 1 | 2 7 1 1 | 8 7 | (-) 98 | -0.015706 | | 1 3 2 3 | 4 2 1 1 | 10 21 | (-) 310 | 0.017160 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9677 Printed all single excitations greater than 0.199450 Printed all double excitations greater than 0.014822 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.416955 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.417025 11.347830 Converged root to diff. -0.000070 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 1 -457.764835494020701 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.3478 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1488 % Double Excitation Contribution (+/-): 0.1777 % / 0.6735 % ||T1||/||T2|| : 10.7928 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 7 | | 0.989492 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 3 1 2 | 2 11 | (+) 152 | -0.020052 | | 2 1 1 1 | 2 3 1 2 | 2 11 | (-) 152 | 0.030590 | | 1 1 2 1 | 8 2 1 2 | 14 10 | (-) 149 | 0.032676 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9907 Printed all single excitations greater than 0.199147 Printed all double excitations greater than 0.018452 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 465 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= 0.883749 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4320633692 11.7570423430 2 0.6486984185 17.6519819011 3 0.8824741814 24.0133440048 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -457.749797215296383 @@ 3 2 -457.533162166062255 @@ 3 3 -457.299386403145661 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.7570 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8313 % Double Excitation Contribution : 3.1687 % ||T1||/||T2|| : 5.5280 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 8 | | 0.980872 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 3 4 2 2 | 6 12 | 171 | -0.059967 | | 1 1 3 1 | 2 4 1 2 | 9 12 | 174 | -0.086095 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9865 Printed all single excitations greater than 0.196806 Printed all double excitations greater than 0.035602 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.6520 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.3523 % Double Excitation Contribution : 2.6477 % ||T1||/||T2|| : 6.0637 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 2 1 | 9 | | 0.972567 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 3 5 2 2 | 6 13 | 186 | 0.051390 | | 3 1 1 1 | 1 6 1 2 | 1 14 | 196 | -0.043786 | | 1 1 3 1 | 1 7 1 1 | 8 7 | 98 | -0.033408 | | 1 1 3 1 | 7 1 1 2 | 14 9 | 134 | 0.033529 | | 1 1 3 1 | 6 4 1 2 | 13 12 | 178 | -0.050291 | | 1 1 3 1 | 5 7 1 2 | 12 15 | 222 | 0.033529 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9779 Printed all single excitations greater than 0.197335 Printed all double excitations greater than 0.032543 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 24.0133 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.9902 % Double Excitation Contribution : 4.0098 % ||T1||/||T2|| : 4.8927 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 3 1 | 10 | | 0.960264 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 3 5 2 2 | 6 13 | 186 | 0.042590 | | 1 1 3 1 | 6 6 1 2 | 13 14 | 208 | 0.047638 | | 1 1 3 1 | 7 6 1 2 | 14 14 | 209 | -0.071616 | | 1 1 3 1 | 1 7 1 2 | 8 15 | 218 | -0.041870 | | 1 1 3 1 | 2 7 1 2 | 9 15 | 219 | 0.043619 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9669 Printed all single excitations greater than 0.195949 Printed all double excitations greater than 0.040049 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= 0.882474 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.432064 11.757052 2 0.648699 17.652008 3 0.882475 24.013359 Converged root to diff. -0.000001 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 3 -457.299385857907680 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.7571 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8313 % Double Excitation Contribution : 3.1687 % ||T1||/||T2|| : 5.5280 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 8 | | 0.980872 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 3 4 2 2 | 6 12 | 171 | -0.059967 | | 1 1 3 1 | 2 4 1 2 | 9 12 | 174 | -0.086095 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9865 Printed all single excitations greater than 0.196806 Printed all double excitations greater than 0.035602 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.6520 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.3523 % Double Excitation Contribution : 2.6477 % ||T1||/||T2|| : 6.0637 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 2 1 | 9 | | 0.972567 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 3 5 2 2 | 6 13 | 186 | 0.051390 | | 3 1 1 1 | 1 6 1 2 | 1 14 | 196 | -0.043786 | | 1 1 3 1 | 1 7 1 1 | 8 7 | 98 | -0.033408 | | 1 1 3 1 | 7 1 1 2 | 14 9 | 134 | 0.033529 | | 1 1 3 1 | 6 4 1 2 | 13 12 | 178 | -0.050291 | | 1 1 3 1 | 5 7 1 2 | 12 15 | 222 | 0.033529 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9779 Printed all single excitations greater than 0.197335 Printed all double excitations greater than 0.032543 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 24.0134 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.9902 % Double Excitation Contribution : 4.0098 % ||T1||/||T2|| : 4.8927 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 3 1 | 10 | | 0.960264 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 3 5 2 2 | 6 13 | 186 | 0.042590 | | 1 1 3 1 | 6 6 1 2 | 13 14 | 208 | 0.047638 | | 1 1 3 1 | 7 6 1 2 | 14 14 | 209 | -0.071616 | | 1 1 3 1 | 1 7 1 2 | 8 15 | 218 | -0.041870 | | 1 1 3 1 | 2 7 1 2 | 9 15 | 219 | 0.043619 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9669 Printed all single excitations greater than 0.195949 Printed all double excitations greater than 0.040049 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= 0.648699 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.432169 11.759911 2 0.648876 17.656801 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= 0.648876 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.432169 11.759910 2 0.648875 17.656798 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 -457.532985187756537 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.7599 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8541 % Double Excitation Contribution : 3.1459 % ||T1||/||T2|| : 5.5486 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 8 | | 0.980995 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 3 4 2 2 | 6 12 | 171 | -0.059582 | | 1 1 3 1 | 2 4 1 2 | 9 12 | 174 | -0.085699 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9865 Printed all single excitations greater than 0.196829 Printed all double excitations greater than 0.035473 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.6568 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.3635 % Double Excitation Contribution : 2.6365 % ||T1||/||T2|| : 6.0769 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 2 1 | 9 | | 0.972634 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 3 5 2 2 | 6 13 | 186 | 0.051184 | | 3 1 1 1 | 1 6 1 2 | 1 14 | 196 | -0.043718 | | 1 1 3 1 | 1 7 1 1 | 8 7 | 98 | -0.033351 | | 1 1 3 1 | 7 1 1 2 | 14 9 | 134 | 0.033495 | | 1 1 3 1 | 6 4 1 2 | 13 12 | 178 | -0.050175 | | 1 1 3 1 | 5 7 1 2 | 12 15 | 222 | 0.033495 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9780 Printed all single excitations greater than 0.197346 Printed all double excitations greater than 0.032475 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.432169 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.432258 11.762329 Converged root to diff. -0.000089 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 1 -457.749602949073960 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.7623 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8721 % Double Excitation Contribution : 3.1279 % ||T1||/||T2|| : 5.5651 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 8 | | 0.981089 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 3 4 2 2 | 6 12 | 171 | -0.059282 | | 1 1 3 1 | 2 4 1 2 | 9 12 | 174 | -0.085379 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9866 Printed all single excitations greater than 0.196847 Printed all double excitations greater than 0.035372 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 915 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= 0.850343 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4168535824 11.3431629912 2 0.5995284584 16.3139992253 3 0.8494156833 23.1137765129 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -457.765007002074185 @@ 3 2 -457.582332126158747 @@ 3 3 -457.332444901196368 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.3432 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1381 % Double Excitation Contribution (+/-): 0.1801 % / 0.6819 % ||T1||/||T2|| : 10.7247 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 8 | | 0.989422 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 3 4 2 2 | 6 12 | (-) 171 | 0.030901 | | 1 1 3 1 | 2 4 1 2 | 9 12 | (-) 174 | 0.032932 | | 4 1 1 2 | 1 5 2 1 | 2 11 | (+) 412 | 0.020306 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9907 Printed all single excitations greater than 0.199136 Printed all double excitations greater than 0.018568 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.3140 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4486 % Double Excitation Contribution (+/-): 0.0771 % / 0.4742 % ||T1||/||T2|| : 13.4299 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 2 1 | 9 | | 0.966933 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 6 1 2 | 1 14 | (-) 196 | 0.022608 | | 1 1 3 1 | 1 7 1 1 | 8 7 | (-) 98 | -0.015732 | | 1 1 3 1 | 7 1 1 2 | 14 9 | (-) 134 | 0.017181 | | 1 1 3 1 | 5 7 1 2 | 12 15 | (-) 222 | 0.017181 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9676 Printed all single excitations greater than 0.199448 Printed all double excitations greater than 0.014851 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 23.1138 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0180 % Double Excitation Contribution (+/-): 0.1385 % / 0.8435 % ||T1||/||T2|| : 10.0417 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 2 1 | 9 | | 0.202992 | | 1 3 | 3 1 | 10 | | 0.949891 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 3 5 2 2 | 6 13 | (-) 186 | -0.021617 | | 1 1 3 1 | 6 6 1 2 | 13 14 | (-) 208 | -0.027330 | | 1 1 3 1 | 7 6 1 2 | 14 14 | (-) 209 | 0.028322 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9724 Printed all single excitations greater than 0.199016 Printed all double excitations greater than 0.019819 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= 0.849416 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.416853 11.343159 2 0.599529 16.314012 3 0.849416 23.113777 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 -457.332444891867397 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.3432 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1381 % Double Excitation Contribution (+/-): 0.1801 % / 0.6819 % ||T1||/||T2|| : 10.7247 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 8 | | 0.989422 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 3 4 2 2 | 6 12 | (-) 171 | 0.030901 | | 1 1 3 1 | 2 4 1 2 | 9 12 | (-) 174 | 0.032932 | | 4 1 1 2 | 1 5 2 1 | 2 11 | (+) 412 | 0.020306 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9907 Printed all single excitations greater than 0.199136 Printed all double excitations greater than 0.018568 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.3140 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4486 % Double Excitation Contribution (+/-): 0.0771 % / 0.4742 % ||T1||/||T2|| : 13.4299 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 2 1 | 9 | | 0.966933 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 6 1 2 | 1 14 | (-) 196 | 0.022608 | | 1 1 3 1 | 1 7 1 1 | 8 7 | (-) 98 | -0.015732 | | 1 1 3 1 | 7 1 1 2 | 14 9 | (-) 134 | 0.017181 | | 1 1 3 1 | 5 7 1 2 | 12 15 | (-) 222 | 0.017181 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9676 Printed all single excitations greater than 0.199448 Printed all double excitations greater than 0.014851 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 23.1138 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0180 % Double Excitation Contribution (+/-): 0.1385 % / 0.8435 % ||T1||/||T2|| : 10.0417 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 2 1 | 9 | | 0.202991 | | 1 3 | 3 1 | 10 | | 0.949891 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 3 5 2 2 | 6 13 | (-) 186 | -0.021617 | | 1 1 3 1 | 6 6 1 2 | 13 14 | (-) 208 | -0.027330 | | 1 1 3 1 | 7 6 1 2 | 14 14 | (-) 209 | 0.028322 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9724 Printed all single excitations greater than 0.199016 Printed all double excitations greater than 0.019819 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= 0.599529 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.416955 11.345934 2 0.599695 16.318526 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= 0.599695 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.416955 11.345934 2 0.599695 16.318524 Converged root to diff. 0.000000 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -457.582165846157864 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.3459 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1445 % Double Excitation Contribution (+/-): 0.1786 % / 0.6769 % ||T1||/||T2|| : 10.7651 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 8 | | 0.989468 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 3 4 2 2 | 6 12 | (-) 171 | 0.030723 | | 1 1 3 1 | 2 4 1 2 | 9 12 | (-) 174 | 0.032785 | | 4 1 1 2 | 1 5 2 1 | 2 11 | (+) 412 | 0.020157 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9907 Printed all single excitations greater than 0.199143 Printed all double excitations greater than 0.018499 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.3185 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4508 % Double Excitation Contribution (+/-): 0.0768 % / 0.4724 % ||T1||/||T2|| : 13.4563 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 2 1 | 9 | | 0.966966 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 6 1 2 | 1 14 | (-) 196 | 0.022549 | | 1 1 3 1 | 1 7 1 1 | 8 7 | (-) 98 | -0.015706 | | 1 1 3 1 | 7 1 1 2 | 14 9 | (-) 134 | 0.017160 | | 1 1 3 1 | 5 7 1 2 | 12 15 | (-) 222 | 0.017160 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9677 Printed all single excitations greater than 0.199450 Printed all double excitations greater than 0.014822 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.416955 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.417025 11.347830 Converged root to diff. -0.000070 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 1 -457.764835494020701 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.3478 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1488 % Double Excitation Contribution (+/-): 0.1777 % / 0.6735 % ||T1||/||T2|| : 10.7928 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 8 | | 0.989492 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 3 4 2 2 | 6 12 | (-) 171 | 0.030590 | | 1 1 3 1 | 2 4 1 2 | 9 12 | (-) 174 | 0.032676 | | 4 1 1 2 | 1 5 2 1 | 2 11 | (+) 412 | 0.020052 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9907 Printed all single excitations greater than 0.199147 Printed all double excitations greater than 0.018452 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 409 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= 0.960530 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.8390844189 22.8326485074 2 0.8396830709 22.8489386580 3 0.9587231053 26.0881827693 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -457.342776165615930 @@ 4 2 -457.342177513579657 @@ 4 3 -457.223137479218167 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 22.8326 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.1537 % Double Excitation Contribution : 2.8463 % ||T1||/||T2|| : 5.8423 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 6 | | -0.693887 | | 3 2 | 1 1 | 3 | | 0.693887 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | 0.007794 | | 3 2 1 1 | 2 1 2 1 | 5 1 | 5 | 0.020179 | | 3 2 1 1 | 1 2 1 1 | 1 2 | 16 | -0.007794 | | 3 2 1 1 | 1 2 2 1 | 4 2 | 19 | -0.010152 | | 3 2 1 1 | 2 1 1 2 | 2 4 | 47 | 0.010152 | | 3 2 1 1 | 2 1 2 2 | 5 4 | 50 | -0.024624 | | 3 2 1 1 | 1 2 1 2 | 1 5 | 61 | -0.020179 | | 3 2 1 1 | 1 2 2 2 | 4 5 | 64 | 0.024625 | | 4 2 2 1 | 1 1 1 2 | 7 4 | 52 | -0.007349 | | 4 2 2 1 | 1 2 1 2 | 7 5 | 67 | 0.014912 | | 1 2 3 1 | 1 1 1 1 | 8 1 | 8 | -0.014907 | | 1 2 3 1 | 2 1 1 1 | 9 1 | 9 | 0.009454 | | 1 2 3 1 | 3 1 1 1 | 10 1 | 10 | -0.030891 | | 1 2 3 1 | 8 1 1 1 | 15 1 | 15 | 0.030891 | | 1 2 3 1 | 1 1 1 2 | 8 4 | 53 | 0.013245 | | 1 2 3 1 | 3 1 1 2 | 10 4 | 55 | 0.021681 | | 1 2 3 1 | 8 1 1 2 | 15 4 | 60 | -0.021681 | | 1 2 3 1 | 1 2 1 2 | 8 5 | 68 | -0.009307 | | 1 2 3 1 | 4 2 1 2 | 11 5 | 71 | -0.010775 | | 3 1 1 2 | 1 1 1 1 | 1 7 | 91 | -0.030891 | | 3 1 1 2 | 1 1 2 1 | 4 7 | 94 | 0.021681 | | 3 1 1 2 | 1 2 2 1 | 4 8 | 109 | 0.007349 | | 3 1 1 2 | 2 2 2 1 | 5 8 | 110 | -0.014912 | | 3 1 1 2 | 1 3 1 1 | 1 9 | 121 | 0.014907 | | 3 1 1 2 | 1 3 2 1 | 4 9 | 124 | -0.013245 | | 3 1 1 2 | 2 3 2 1 | 5 9 | 125 | 0.009307 | | 3 1 1 2 | 1 4 1 1 | 1 10 | 136 | -0.009454 | | 3 1 1 2 | 1 5 1 1 | 1 11 | 151 | -0.030891 | | 3 1 1 2 | 1 5 2 1 | 4 11 | 154 | 0.021681 | | 3 1 1 2 | 2 6 2 1 | 5 12 | 170 | 0.010775 | | 4 1 2 2 | 1 1 1 1 | 7 7 | 97 | 0.030104 | | 4 1 2 2 | 1 3 1 1 | 7 9 | 127 | -0.018251 | | 4 1 2 2 | 1 4 1 1 | 7 10 | 142 | 0.009590 | | 4 1 2 2 | 1 5 1 1 | 7 11 | 157 | 0.030104 | | 1 1 3 2 | 1 1 1 1 | 8 7 | 98 | -0.020074 | | 1 1 3 2 | 4 1 1 1 | 11 7 | 101 | -0.023984 | | 1 1 3 2 | 1 2 1 1 | 8 8 | 113 | 0.018251 | | 1 1 3 2 | 2 2 1 1 | 9 8 | 114 | -0.009590 | | 1 1 3 2 | 3 2 1 1 | 10 8 | 115 | 0.030104 | | 1 1 3 2 | 8 2 1 1 | 15 8 | 120 | -0.030104 | | 1 1 3 2 | 3 3 1 1 | 10 9 | 130 | -0.020074 | | 1 1 3 2 | 8 3 1 1 | 15 9 | 135 | 0.020074 | | 1 1 3 2 | 1 5 1 1 | 8 11 | 158 | -0.020074 | | 1 1 3 2 | 4 5 1 1 | 11 11 | 161 | -0.023984 | | 1 1 3 2 | 3 6 1 1 | 10 12 | 175 | -0.023984 | | 1 1 3 2 | 8 6 1 1 | 15 12 | 180 | 0.023984 | | 4 1 1 1 | 1 3 1 1 | 1 3 | 242 | -0.022204 | | 4 1 1 1 | 1 6 2 1 | 2 6 | 267 | -0.019560 | | 4 1 1 1 | 1 1 1 2 | 1 9 | 290 | -0.007390 | | 4 1 1 1 | 1 7 2 2 | 2 15 | 339 | -0.022204 | | 4 1 1 1 | 1 8 1 2 | 1 16 | 346 | -0.010616 | | 4 1 1 1 | 1 8 2 2 | 2 16 | 347 | 0.019560 | | 3 1 2 1 | 2 3 1 1 | 4 3 | 245 | 0.022204 | | 3 1 2 1 | 3 8 1 1 | 5 8 | 286 | -0.025184 | | 3 1 2 1 | 2 1 1 2 | 4 9 | 293 | 0.006867 | | 3 1 2 1 | 1 2 1 2 | 3 10 | 300 | 0.007569 | | 3 1 2 1 | 2 3 1 2 | 4 11 | 309 | 0.012689 | | 2 1 3 1 | 2 5 1 1 | 7 5 | 264 | 0.019560 | | 2 1 3 1 | 3 6 1 1 | 8 6 | 273 | -0.022204 | | 2 1 3 1 | 1 7 1 1 | 6 7 | 279 | 0.014494 | | 2 1 3 1 | 2 7 1 1 | 7 7 | 280 | 0.010616 | | 2 1 3 1 | 3 7 1 1 | 8 7 | 281 | 0.019560 | | 2 1 3 1 | 1 8 1 1 | 6 8 | 287 | -0.010322 | | 2 1 3 1 | 3 8 1 1 | 8 8 | 289 | -0.025184 | | 2 1 3 1 | 1 3 1 2 | 6 11 | 311 | -0.007790 | | 2 1 3 1 | 2 3 1 2 | 7 11 | 312 | 0.012689 | | 2 1 3 1 | 3 7 1 2 | 8 15 | 345 | -0.014494 | | 2 1 3 1 | 2 8 1 2 | 7 16 | 352 | 0.025184 | | 2 1 3 1 | 3 8 1 2 | 8 16 | 353 | 0.007390 | | 4 2 1 2 | 1 1 2 1 | 2 17 | 355 | 0.025184 | | 3 2 2 2 | 1 1 1 1 | 3 17 | 356 | 0.010322 | | 3 2 2 2 | 3 2 1 1 | 5 18 | 366 | -0.007569 | | 3 2 2 2 | 3 3 1 1 | 5 19 | 374 | 0.007790 | | 2 2 3 2 | 1 1 1 1 | 6 17 | 359 | -0.006867 | | 2 2 3 2 | 1 3 1 1 | 6 19 | 375 | -0.012689 | | 4 3 1 3 | 1 1 1 1 | 1 20 | 378 | -0.012689 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9946 Printed all single excitations greater than 0.197133 Printed all double excitations greater than 0.006748 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 22.8489 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.6001 % Double Excitation Contribution : 3.3999 % ||T1||/||T2|| : 5.3303 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 6 | | 0.693295 | | 3 2 | 1 1 | 3 | | 0.693295 | +-----------------------------------------------------------------------------+ | 4 1 2 2 | 1 2 1 1 | 7 8 | 112 | -0.069495 | | 4 1 2 2 | 1 4 1 1 | 7 10 | 142 | 0.037132 | | 1 1 3 2 | 2 2 1 1 | 9 8 | 114 | 0.037132 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9843 Printed all single excitations greater than 0.196571 Printed all double excitations greater than 0.036878 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 26.0882 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.2268 % Double Excitation Contribution : 2.7732 % ||T1||/||T2|| : 5.9211 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 2 1 | 7 | | 0.694521 | | 3 2 | 2 1 | 4 | | -0.694520 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | -0.013004 | | 3 2 1 1 | 1 2 1 1 | 1 2 | 16 | 0.013004 | | 3 2 1 1 | 2 2 2 1 | 5 2 | 20 | -0.009062 | | 3 2 1 1 | 2 2 1 2 | 2 5 | 62 | 0.009062 | | 4 2 2 1 | 1 2 1 2 | 7 5 | 67 | -0.008005 | | 1 2 3 1 | 1 2 1 1 | 8 2 | 23 | 0.015272 | | 1 2 3 1 | 2 2 1 1 | 9 2 | 24 | -0.016067 | | 1 2 3 1 | 3 2 1 1 | 10 2 | 25 | 0.033049 | | 1 2 3 1 | 4 2 1 1 | 11 2 | 26 | 0.009449 | | 1 2 3 1 | 8 2 1 1 | 15 2 | 30 | -0.033049 | | 1 2 3 1 | 1 2 1 2 | 8 5 | 68 | -0.011477 | | 1 2 3 1 | 2 2 1 2 | 9 5 | 69 | 0.026908 | | 1 2 3 1 | 3 2 1 2 | 10 5 | 70 | -0.030676 | | 1 2 3 1 | 8 2 1 2 | 15 5 | 75 | 0.030676 | | 3 1 1 2 | 2 1 1 1 | 2 7 | 92 | 0.033049 | | 3 1 1 2 | 2 1 2 1 | 5 7 | 95 | -0.030676 | | 3 1 1 2 | 2 2 2 1 | 5 8 | 110 | 0.008005 | | 3 1 1 2 | 2 3 1 1 | 2 9 | 122 | -0.015272 | | 3 1 1 2 | 2 3 2 1 | 5 9 | 125 | 0.011477 | | 3 1 1 2 | 2 4 1 1 | 2 10 | 137 | 0.016067 | | 3 1 1 2 | 2 4 2 1 | 5 10 | 140 | -0.026908 | | 3 1 1 2 | 2 5 1 1 | 2 11 | 152 | 0.033049 | | 3 1 1 2 | 2 5 2 1 | 5 11 | 155 | -0.030676 | | 3 1 1 2 | 2 6 1 1 | 2 12 | 167 | -0.009449 | | 4 1 2 2 | 1 1 1 1 | 7 7 | 97 | -0.015128 | | 4 1 2 2 | 1 5 1 1 | 7 11 | 157 | -0.015128 | | 1 1 3 2 | 2 1 1 1 | 9 7 | 99 | 0.016335 | | 1 1 3 2 | 4 1 1 1 | 11 7 | 101 | 0.007636 | | 1 1 3 2 | 5 1 1 1 | 12 7 | 102 | 0.013550 | | 1 1 3 2 | 3 2 1 1 | 10 8 | 115 | -0.015128 | | 1 1 3 2 | 8 2 1 1 | 15 8 | 120 | 0.015128 | | 1 1 3 2 | 3 4 1 1 | 10 10 | 145 | 0.016335 | | 1 1 3 2 | 8 4 1 1 | 15 10 | 150 | -0.016335 | | 1 1 3 2 | 2 5 1 1 | 9 11 | 159 | 0.016335 | | 1 1 3 2 | 4 5 1 1 | 11 11 | 161 | 0.007636 | | 1 1 3 2 | 5 5 1 1 | 12 11 | 162 | 0.013550 | | 1 1 3 2 | 3 6 1 1 | 10 12 | 175 | 0.007636 | | 1 1 3 2 | 8 6 1 1 | 15 12 | 180 | -0.007636 | | 1 1 3 2 | 3 7 1 1 | 10 13 | 190 | 0.013550 | | 1 1 3 2 | 8 7 1 1 | 15 13 | 195 | -0.013550 | | 4 1 1 1 | 1 3 2 1 | 2 3 | 243 | 0.023855 | | 4 1 1 1 | 1 1 1 2 | 1 9 | 290 | -0.008397 | | 4 1 1 1 | 1 5 2 2 | 2 13 | 323 | -0.012015 | | 4 1 1 1 | 1 6 2 2 | 2 14 | 331 | -0.011599 | | 4 1 1 1 | 1 8 1 2 | 1 16 | 346 | -0.008249 | | 3 1 2 1 | 3 3 1 1 | 5 3 | 246 | -0.023855 | | 3 1 2 1 | 1 6 1 1 | 3 6 | 268 | 0.024453 | | 3 1 2 1 | 3 8 1 1 | 5 8 | 286 | 0.010858 | | 3 1 2 1 | 2 1 1 2 | 4 9 | 293 | 0.011882 | | 3 1 2 1 | 3 1 1 2 | 5 9 | 294 | -0.012375 | | 3 1 2 1 | 2 2 1 2 | 4 10 | 301 | -0.009821 | | 3 1 2 1 | 3 2 1 2 | 5 10 | 302 | 0.023539 | | 3 1 2 1 | 1 3 1 2 | 3 11 | 308 | 0.008421 | | 3 1 2 1 | 2 3 1 2 | 4 11 | 309 | -0.010466 | | 3 1 2 1 | 3 3 1 2 | 5 11 | 310 | -0.014841 | | 3 1 2 1 | 1 5 1 2 | 3 13 | 324 | 0.013046 | | 3 1 2 1 | 3 5 1 2 | 5 13 | 326 | -0.007567 | | 3 1 2 1 | 3 6 1 2 | 5 14 | 334 | -0.020108 | | 2 1 3 1 | 3 5 1 1 | 8 5 | 265 | -0.024453 | | 2 1 3 1 | 1 7 1 1 | 6 7 | 279 | -0.009520 | | 2 1 3 1 | 2 7 1 1 | 7 7 | 280 | 0.008249 | | 2 1 3 1 | 1 8 1 1 | 6 8 | 287 | -0.022737 | | 2 1 3 1 | 3 8 1 1 | 8 8 | 289 | 0.010858 | | 2 1 3 1 | 1 1 1 2 | 6 9 | 295 | 0.023855 | | 2 1 3 1 | 2 1 1 2 | 7 9 | 296 | 0.007061 | | 2 1 3 1 | 1 2 1 2 | 6 10 | 303 | -0.024453 | | 2 1 3 1 | 2 3 1 2 | 7 11 | 312 | -0.010466 | | 2 1 3 1 | 3 7 1 2 | 8 15 | 345 | 0.009520 | | 2 1 3 1 | 2 8 1 2 | 7 16 | 352 | -0.010858 | | 2 1 3 1 | 3 8 1 2 | 8 16 | 353 | 0.008397 | | 4 2 1 2 | 1 1 2 1 | 2 17 | 355 | -0.010858 | | 4 2 1 2 | 1 2 1 1 | 1 18 | 362 | -0.007061 | | 3 2 2 2 | 1 1 1 1 | 3 17 | 356 | 0.022737 | | 2 2 3 2 | 1 1 1 1 | 6 17 | 359 | -0.011882 | | 2 2 3 2 | 2 1 1 1 | 7 17 | 360 | 0.012375 | | 2 2 3 2 | 3 1 1 1 | 8 17 | 361 | 0.023855 | | 2 2 3 2 | 1 2 1 1 | 6 18 | 367 | 0.009821 | | 2 2 3 2 | 2 2 1 1 | 7 18 | 368 | -0.023539 | | 2 2 3 2 | 3 2 1 1 | 8 18 | 369 | -0.024453 | | 2 2 3 2 | 1 3 1 1 | 6 19 | 375 | 0.010466 | | 2 2 3 2 | 3 3 1 1 | 8 19 | 377 | -0.008421 | | 4 3 1 3 | 1 1 1 1 | 1 20 | 378 | 0.010466 | | 4 3 1 3 | 1 1 2 1 | 2 20 | 379 | 0.014841 | | 3 3 2 3 | 2 2 1 1 | 4 21 | 389 | 0.012015 | | 3 3 2 3 | 3 2 1 1 | 5 21 | 390 | -0.013046 | | 3 3 2 3 | 2 3 1 1 | 4 22 | 397 | 0.020108 | | 2 3 3 3 | 2 2 1 1 | 7 21 | 392 | 0.007567 | | 2 3 3 3 | 2 3 1 1 | 7 22 | 400 | 0.011599 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9954 Printed all single excitations greater than 0.197207 Printed all double excitations greater than 0.006661 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= 0.958723 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.839086 22.832684 2 0.839685 22.848991 3 0.958724 26.088219 Converged root to diff. -0.000001 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -457.223136139830274 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 22.8327 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.1537 % Double Excitation Contribution : 2.8463 % ||T1||/||T2|| : 5.8423 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 6 | | -0.693887 | | 3 2 | 1 1 | 3 | | 0.693887 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | 0.007794 | | 3 2 1 1 | 2 1 2 1 | 5 1 | 5 | 0.020179 | | 3 2 1 1 | 1 2 1 1 | 1 2 | 16 | -0.007794 | | 3 2 1 1 | 1 2 2 1 | 4 2 | 19 | -0.010152 | | 3 2 1 1 | 2 1 1 2 | 2 4 | 47 | 0.010152 | | 3 2 1 1 | 2 1 2 2 | 5 4 | 50 | -0.024625 | | 3 2 1 1 | 1 2 1 2 | 1 5 | 61 | -0.020179 | | 3 2 1 1 | 1 2 2 2 | 4 5 | 64 | 0.024625 | | 4 2 2 1 | 1 1 1 2 | 7 4 | 52 | -0.007349 | | 4 2 2 1 | 1 2 1 2 | 7 5 | 67 | 0.014912 | | 1 2 3 1 | 1 1 1 1 | 8 1 | 8 | -0.014907 | | 1 2 3 1 | 2 1 1 1 | 9 1 | 9 | 0.009454 | | 1 2 3 1 | 3 1 1 1 | 10 1 | 10 | -0.030891 | | 1 2 3 1 | 8 1 1 1 | 15 1 | 15 | 0.030891 | | 1 2 3 1 | 1 1 1 2 | 8 4 | 53 | 0.013245 | | 1 2 3 1 | 3 1 1 2 | 10 4 | 55 | 0.021681 | | 1 2 3 1 | 8 1 1 2 | 15 4 | 60 | -0.021681 | | 1 2 3 1 | 1 2 1 2 | 8 5 | 68 | -0.009307 | | 1 2 3 1 | 4 2 1 2 | 11 5 | 71 | -0.010775 | | 3 1 1 2 | 1 1 1 1 | 1 7 | 91 | -0.030891 | | 3 1 1 2 | 1 1 2 1 | 4 7 | 94 | 0.021681 | | 3 1 1 2 | 1 2 2 1 | 4 8 | 109 | 0.007349 | | 3 1 1 2 | 2 2 2 1 | 5 8 | 110 | -0.014912 | | 3 1 1 2 | 1 3 1 1 | 1 9 | 121 | 0.014907 | | 3 1 1 2 | 1 3 2 1 | 4 9 | 124 | -0.013245 | | 3 1 1 2 | 2 3 2 1 | 5 9 | 125 | 0.009307 | | 3 1 1 2 | 1 4 1 1 | 1 10 | 136 | -0.009454 | | 3 1 1 2 | 1 5 1 1 | 1 11 | 151 | -0.030891 | | 3 1 1 2 | 1 5 2 1 | 4 11 | 154 | 0.021681 | | 3 1 1 2 | 2 6 2 1 | 5 12 | 170 | 0.010775 | | 4 1 2 2 | 1 1 1 1 | 7 7 | 97 | 0.030104 | | 4 1 2 2 | 1 3 1 1 | 7 9 | 127 | -0.018251 | | 4 1 2 2 | 1 4 1 1 | 7 10 | 142 | 0.009590 | | 4 1 2 2 | 1 5 1 1 | 7 11 | 157 | 0.030104 | | 1 1 3 2 | 1 1 1 1 | 8 7 | 98 | -0.020074 | | 1 1 3 2 | 4 1 1 1 | 11 7 | 101 | -0.023984 | | 1 1 3 2 | 1 2 1 1 | 8 8 | 113 | 0.018251 | | 1 1 3 2 | 2 2 1 1 | 9 8 | 114 | -0.009590 | | 1 1 3 2 | 3 2 1 1 | 10 8 | 115 | 0.030104 | | 1 1 3 2 | 8 2 1 1 | 15 8 | 120 | -0.030104 | | 1 1 3 2 | 3 3 1 1 | 10 9 | 130 | -0.020074 | | 1 1 3 2 | 8 3 1 1 | 15 9 | 135 | 0.020074 | | 1 1 3 2 | 1 5 1 1 | 8 11 | 158 | -0.020074 | | 1 1 3 2 | 4 5 1 1 | 11 11 | 161 | -0.023984 | | 1 1 3 2 | 3 6 1 1 | 10 12 | 175 | -0.023984 | | 1 1 3 2 | 8 6 1 1 | 15 12 | 180 | 0.023984 | | 4 1 1 1 | 1 3 1 1 | 1 3 | 242 | -0.022204 | | 4 1 1 1 | 1 6 2 1 | 2 6 | 267 | -0.019560 | | 4 1 1 1 | 1 1 1 2 | 1 9 | 290 | -0.007390 | | 4 1 1 1 | 1 7 2 2 | 2 15 | 339 | -0.022204 | | 4 1 1 1 | 1 8 1 2 | 1 16 | 346 | -0.010616 | | 4 1 1 1 | 1 8 2 2 | 2 16 | 347 | 0.019560 | | 3 1 2 1 | 2 3 1 1 | 4 3 | 245 | 0.022204 | | 3 1 2 1 | 3 8 1 1 | 5 8 | 286 | -0.025184 | | 3 1 2 1 | 2 1 1 2 | 4 9 | 293 | 0.006867 | | 3 1 2 1 | 1 2 1 2 | 3 10 | 300 | 0.007569 | | 3 1 2 1 | 2 3 1 2 | 4 11 | 309 | 0.012689 | | 2 1 3 1 | 2 5 1 1 | 7 5 | 264 | 0.019560 | | 2 1 3 1 | 3 6 1 1 | 8 6 | 273 | -0.022204 | | 2 1 3 1 | 1 7 1 1 | 6 7 | 279 | 0.014494 | | 2 1 3 1 | 2 7 1 1 | 7 7 | 280 | 0.010616 | | 2 1 3 1 | 3 7 1 1 | 8 7 | 281 | 0.019560 | | 2 1 3 1 | 1 8 1 1 | 6 8 | 287 | -0.010322 | | 2 1 3 1 | 3 8 1 1 | 8 8 | 289 | -0.025184 | | 2 1 3 1 | 1 3 1 2 | 6 11 | 311 | -0.007790 | | 2 1 3 1 | 2 3 1 2 | 7 11 | 312 | 0.012689 | | 2 1 3 1 | 3 7 1 2 | 8 15 | 345 | -0.014494 | | 2 1 3 1 | 2 8 1 2 | 7 16 | 352 | 0.025184 | | 2 1 3 1 | 3 8 1 2 | 8 16 | 353 | 0.007390 | | 4 2 1 2 | 1 1 2 1 | 2 17 | 355 | 0.025184 | | 3 2 2 2 | 1 1 1 1 | 3 17 | 356 | 0.010322 | | 3 2 2 2 | 3 2 1 1 | 5 18 | 366 | -0.007569 | | 3 2 2 2 | 3 3 1 1 | 5 19 | 374 | 0.007790 | | 2 2 3 2 | 1 1 1 1 | 6 17 | 359 | -0.006867 | | 2 2 3 2 | 1 3 1 1 | 6 19 | 375 | -0.012689 | | 4 3 1 3 | 1 1 1 1 | 1 20 | 378 | -0.012689 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9946 Printed all single excitations greater than 0.197133 Printed all double excitations greater than 0.006748 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 22.8490 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.6001 % Double Excitation Contribution : 3.3999 % ||T1||/||T2|| : 5.3303 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 6 | | 0.693295 | | 3 2 | 1 1 | 3 | | 0.693295 | +-----------------------------------------------------------------------------+ | 4 1 2 2 | 1 2 1 1 | 7 8 | 112 | -0.069495 | | 4 1 2 2 | 1 4 1 1 | 7 10 | 142 | 0.037132 | | 1 1 3 2 | 2 2 1 1 | 9 8 | 114 | 0.037132 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9843 Printed all single excitations greater than 0.196571 Printed all double excitations greater than 0.036878 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 26.0882 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.2268 % Double Excitation Contribution : 2.7732 % ||T1||/||T2|| : 5.9211 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 2 1 | 7 | | 0.694521 | | 3 2 | 2 1 | 4 | | -0.694521 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | -0.013004 | | 3 2 1 1 | 1 2 1 1 | 1 2 | 16 | 0.013004 | | 3 2 1 1 | 2 2 2 1 | 5 2 | 20 | -0.009062 | | 3 2 1 1 | 2 2 1 2 | 2 5 | 62 | 0.009062 | | 4 2 2 1 | 1 2 1 2 | 7 5 | 67 | -0.008005 | | 1 2 3 1 | 1 2 1 1 | 8 2 | 23 | 0.015272 | | 1 2 3 1 | 2 2 1 1 | 9 2 | 24 | -0.016067 | | 1 2 3 1 | 3 2 1 1 | 10 2 | 25 | 0.033049 | | 1 2 3 1 | 4 2 1 1 | 11 2 | 26 | 0.009449 | | 1 2 3 1 | 8 2 1 1 | 15 2 | 30 | -0.033049 | | 1 2 3 1 | 1 2 1 2 | 8 5 | 68 | -0.011477 | | 1 2 3 1 | 2 2 1 2 | 9 5 | 69 | 0.026908 | | 1 2 3 1 | 3 2 1 2 | 10 5 | 70 | -0.030676 | | 1 2 3 1 | 8 2 1 2 | 15 5 | 75 | 0.030676 | | 3 1 1 2 | 2 1 1 1 | 2 7 | 92 | 0.033049 | | 3 1 1 2 | 2 1 2 1 | 5 7 | 95 | -0.030676 | | 3 1 1 2 | 2 2 2 1 | 5 8 | 110 | 0.008005 | | 3 1 1 2 | 2 3 1 1 | 2 9 | 122 | -0.015272 | | 3 1 1 2 | 2 3 2 1 | 5 9 | 125 | 0.011477 | | 3 1 1 2 | 2 4 1 1 | 2 10 | 137 | 0.016067 | | 3 1 1 2 | 2 4 2 1 | 5 10 | 140 | -0.026908 | | 3 1 1 2 | 2 5 1 1 | 2 11 | 152 | 0.033049 | | 3 1 1 2 | 2 5 2 1 | 5 11 | 155 | -0.030676 | | 3 1 1 2 | 2 6 1 1 | 2 12 | 167 | -0.009449 | | 4 1 2 2 | 1 1 1 1 | 7 7 | 97 | -0.015128 | | 4 1 2 2 | 1 5 1 1 | 7 11 | 157 | -0.015128 | | 1 1 3 2 | 2 1 1 1 | 9 7 | 99 | 0.016335 | | 1 1 3 2 | 4 1 1 1 | 11 7 | 101 | 0.007636 | | 1 1 3 2 | 5 1 1 1 | 12 7 | 102 | 0.013550 | | 1 1 3 2 | 3 2 1 1 | 10 8 | 115 | -0.015128 | | 1 1 3 2 | 8 2 1 1 | 15 8 | 120 | 0.015128 | | 1 1 3 2 | 3 4 1 1 | 10 10 | 145 | 0.016335 | | 1 1 3 2 | 8 4 1 1 | 15 10 | 150 | -0.016335 | | 1 1 3 2 | 2 5 1 1 | 9 11 | 159 | 0.016335 | | 1 1 3 2 | 4 5 1 1 | 11 11 | 161 | 0.007636 | | 1 1 3 2 | 5 5 1 1 | 12 11 | 162 | 0.013550 | | 1 1 3 2 | 3 6 1 1 | 10 12 | 175 | 0.007636 | | 1 1 3 2 | 8 6 1 1 | 15 12 | 180 | -0.007636 | | 1 1 3 2 | 3 7 1 1 | 10 13 | 190 | 0.013550 | | 1 1 3 2 | 8 7 1 1 | 15 13 | 195 | -0.013550 | | 4 1 1 1 | 1 3 2 1 | 2 3 | 243 | 0.023855 | | 4 1 1 1 | 1 1 1 2 | 1 9 | 290 | -0.008397 | | 4 1 1 1 | 1 5 2 2 | 2 13 | 323 | -0.012016 | | 4 1 1 1 | 1 6 2 2 | 2 14 | 331 | -0.011599 | | 4 1 1 1 | 1 8 1 2 | 1 16 | 346 | -0.008249 | | 3 1 2 1 | 3 3 1 1 | 5 3 | 246 | -0.023855 | | 3 1 2 1 | 1 6 1 1 | 3 6 | 268 | 0.024453 | | 3 1 2 1 | 3 8 1 1 | 5 8 | 286 | 0.010858 | | 3 1 2 1 | 2 1 1 2 | 4 9 | 293 | 0.011883 | | 3 1 2 1 | 3 1 1 2 | 5 9 | 294 | -0.012375 | | 3 1 2 1 | 2 2 1 2 | 4 10 | 301 | -0.009821 | | 3 1 2 1 | 3 2 1 2 | 5 10 | 302 | 0.023539 | | 3 1 2 1 | 1 3 1 2 | 3 11 | 308 | 0.008421 | | 3 1 2 1 | 2 3 1 2 | 4 11 | 309 | -0.010466 | | 3 1 2 1 | 3 3 1 2 | 5 11 | 310 | -0.014841 | | 3 1 2 1 | 1 5 1 2 | 3 13 | 324 | 0.013046 | | 3 1 2 1 | 3 5 1 2 | 5 13 | 326 | -0.007567 | | 3 1 2 1 | 3 6 1 2 | 5 14 | 334 | -0.020108 | | 2 1 3 1 | 3 5 1 1 | 8 5 | 265 | -0.024453 | | 2 1 3 1 | 1 7 1 1 | 6 7 | 279 | -0.009520 | | 2 1 3 1 | 2 7 1 1 | 7 7 | 280 | 0.008249 | | 2 1 3 1 | 1 8 1 1 | 6 8 | 287 | -0.022737 | | 2 1 3 1 | 3 8 1 1 | 8 8 | 289 | 0.010858 | | 2 1 3 1 | 1 1 1 2 | 6 9 | 295 | 0.023855 | | 2 1 3 1 | 2 1 1 2 | 7 9 | 296 | 0.007061 | | 2 1 3 1 | 1 2 1 2 | 6 10 | 303 | -0.024453 | | 2 1 3 1 | 2 3 1 2 | 7 11 | 312 | -0.010466 | | 2 1 3 1 | 3 7 1 2 | 8 15 | 345 | 0.009520 | | 2 1 3 1 | 2 8 1 2 | 7 16 | 352 | -0.010858 | | 2 1 3 1 | 3 8 1 2 | 8 16 | 353 | 0.008397 | | 4 2 1 2 | 1 1 2 1 | 2 17 | 355 | -0.010858 | | 4 2 1 2 | 1 2 1 1 | 1 18 | 362 | -0.007061 | | 3 2 2 2 | 1 1 1 1 | 3 17 | 356 | 0.022737 | | 2 2 3 2 | 1 1 1 1 | 6 17 | 359 | -0.011883 | | 2 2 3 2 | 2 1 1 1 | 7 17 | 360 | 0.012375 | | 2 2 3 2 | 3 1 1 1 | 8 17 | 361 | 0.023855 | | 2 2 3 2 | 1 2 1 1 | 6 18 | 367 | 0.009821 | | 2 2 3 2 | 2 2 1 1 | 7 18 | 368 | -0.023539 | | 2 2 3 2 | 3 2 1 1 | 8 18 | 369 | -0.024453 | | 2 2 3 2 | 1 3 1 1 | 6 19 | 375 | 0.010466 | | 2 2 3 2 | 3 3 1 1 | 8 19 | 377 | -0.008421 | | 4 3 1 3 | 1 1 1 1 | 1 20 | 378 | 0.010466 | | 4 3 1 3 | 1 1 2 1 | 2 20 | 379 | 0.014841 | | 3 3 2 3 | 2 2 1 1 | 4 21 | 389 | 0.012016 | | 3 3 2 3 | 3 2 1 1 | 5 21 | 390 | -0.013046 | | 3 3 2 3 | 2 3 1 1 | 4 22 | 397 | 0.020108 | | 2 3 3 3 | 2 2 1 1 | 7 21 | 392 | 0.007567 | | 2 3 3 3 | 2 3 1 1 | 7 22 | 400 | 0.011599 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9954 Printed all single excitations greater than 0.197207 Printed all double excitations greater than 0.006661 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= 0.839685 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.839175 22.835112 2 0.839811 22.852420 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= 0.839811 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.839175 22.835110 2 0.839811 22.852417 Converged root to diff. 0.000000 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -457.342049689872340 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 22.8351 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.1597 % Double Excitation Contribution : 2.8403 % ||T1||/||T2|| : 5.8487 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 6 | | -0.693911 | | 3 2 | 1 1 | 3 | | 0.693910 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | 0.007783 | | 3 2 1 1 | 2 1 2 1 | 5 1 | 5 | 0.020164 | | 3 2 1 1 | 1 2 1 1 | 1 2 | 16 | -0.007783 | | 3 2 1 1 | 1 2 2 1 | 4 2 | 19 | -0.010135 | | 3 2 1 1 | 2 1 1 2 | 2 4 | 47 | 0.010135 | | 3 2 1 1 | 2 1 2 2 | 5 4 | 50 | -0.024604 | | 3 2 1 1 | 1 2 1 2 | 1 5 | 61 | -0.020164 | | 3 2 1 1 | 1 2 2 2 | 4 5 | 64 | 0.024604 | | 4 2 2 1 | 1 1 1 2 | 7 4 | 52 | -0.007336 | | 4 2 2 1 | 1 2 1 2 | 7 5 | 67 | 0.014895 | | 1 2 3 1 | 1 1 1 1 | 8 1 | 8 | -0.014895 | | 1 2 3 1 | 2 1 1 1 | 9 1 | 9 | 0.009442 | | 1 2 3 1 | 3 1 1 1 | 10 1 | 10 | -0.030864 | | 1 2 3 1 | 8 1 1 1 | 15 1 | 15 | 0.030864 | | 1 2 3 1 | 1 1 1 2 | 8 4 | 53 | 0.013227 | | 1 2 3 1 | 3 1 1 2 | 10 4 | 55 | 0.021663 | | 1 2 3 1 | 8 1 1 2 | 15 4 | 60 | -0.021663 | | 1 2 3 1 | 1 2 1 2 | 8 5 | 68 | -0.009293 | | 1 2 3 1 | 4 2 1 2 | 11 5 | 71 | -0.010769 | | 3 1 1 2 | 1 1 1 1 | 1 7 | 91 | -0.030865 | | 3 1 1 2 | 1 1 2 1 | 4 7 | 94 | 0.021663 | | 3 1 1 2 | 1 2 2 1 | 4 8 | 109 | 0.007336 | | 3 1 1 2 | 2 2 2 1 | 5 8 | 110 | -0.014895 | | 3 1 1 2 | 1 3 1 1 | 1 9 | 121 | 0.014895 | | 3 1 1 2 | 1 3 2 1 | 4 9 | 124 | -0.013227 | | 3 1 1 2 | 2 3 2 1 | 5 9 | 125 | 0.009293 | | 3 1 1 2 | 1 4 1 1 | 1 10 | 136 | -0.009442 | | 3 1 1 2 | 1 5 1 1 | 1 11 | 151 | -0.030865 | | 3 1 1 2 | 1 5 2 1 | 4 11 | 154 | 0.021663 | | 3 1 1 2 | 2 6 2 1 | 5 12 | 170 | 0.010769 | | 4 1 2 2 | 1 1 1 1 | 7 7 | 97 | 0.030069 | | 4 1 2 2 | 1 3 1 1 | 7 9 | 127 | -0.018166 | | 4 1 2 2 | 1 4 1 1 | 7 10 | 142 | 0.009575 | | 4 1 2 2 | 1 5 1 1 | 7 11 | 157 | 0.030069 | | 1 1 3 2 | 1 1 1 1 | 8 7 | 98 | -0.020049 | | 1 1 3 2 | 4 1 1 1 | 11 7 | 101 | -0.023975 | | 1 1 3 2 | 1 2 1 1 | 8 8 | 113 | 0.018166 | | 1 1 3 2 | 2 2 1 1 | 9 8 | 114 | -0.009575 | | 1 1 3 2 | 3 2 1 1 | 10 8 | 115 | 0.030069 | | 1 1 3 2 | 8 2 1 1 | 15 8 | 120 | -0.030069 | | 1 1 3 2 | 3 3 1 1 | 10 9 | 130 | -0.020049 | | 1 1 3 2 | 8 3 1 1 | 15 9 | 135 | 0.020049 | | 1 1 3 2 | 1 5 1 1 | 8 11 | 158 | -0.020049 | | 1 1 3 2 | 4 5 1 1 | 11 11 | 161 | -0.023975 | | 1 1 3 2 | 3 6 1 1 | 10 12 | 175 | -0.023975 | | 1 1 3 2 | 8 6 1 1 | 15 12 | 180 | 0.023975 | | 4 1 1 1 | 1 3 1 1 | 1 3 | 242 | -0.022178 | | 4 1 1 1 | 1 6 2 1 | 2 6 | 267 | -0.019541 | | 4 1 1 1 | 1 1 1 2 | 1 9 | 290 | -0.007378 | | 4 1 1 1 | 1 7 2 2 | 2 15 | 339 | -0.022178 | | 4 1 1 1 | 1 8 1 2 | 1 16 | 346 | -0.010606 | | 4 1 1 1 | 1 8 2 2 | 2 16 | 347 | 0.019541 | | 3 1 2 1 | 2 3 1 1 | 4 3 | 245 | 0.022178 | | 3 1 2 1 | 3 8 1 1 | 5 8 | 286 | -0.025158 | | 3 1 2 1 | 2 1 1 2 | 4 9 | 293 | 0.006856 | | 3 1 2 1 | 1 2 1 2 | 3 10 | 300 | 0.007551 | | 3 1 2 1 | 2 3 1 2 | 4 11 | 309 | 0.012679 | | 2 1 3 1 | 2 5 1 1 | 7 5 | 264 | 0.019541 | | 2 1 3 1 | 3 6 1 1 | 8 6 | 273 | -0.022178 | | 2 1 3 1 | 1 7 1 1 | 6 7 | 279 | 0.014461 | | 2 1 3 1 | 2 7 1 1 | 7 7 | 280 | 0.010606 | | 2 1 3 1 | 3 7 1 1 | 8 7 | 281 | 0.019541 | | 2 1 3 1 | 1 8 1 1 | 6 8 | 287 | -0.010316 | | 2 1 3 1 | 3 8 1 1 | 8 8 | 289 | -0.025158 | | 2 1 3 1 | 1 3 1 2 | 6 11 | 311 | -0.007782 | | 2 1 3 1 | 2 3 1 2 | 7 11 | 312 | 0.012679 | | 2 1 3 1 | 3 7 1 2 | 8 15 | 345 | -0.014461 | | 2 1 3 1 | 2 8 1 2 | 7 16 | 352 | 0.025158 | | 2 1 3 1 | 3 8 1 2 | 8 16 | 353 | 0.007378 | | 4 2 1 2 | 1 1 2 1 | 2 17 | 355 | 0.025158 | | 3 2 2 2 | 1 1 1 1 | 3 17 | 356 | 0.010316 | | 3 2 2 2 | 3 2 1 1 | 5 18 | 366 | -0.007551 | | 3 2 2 2 | 3 3 1 1 | 5 19 | 374 | 0.007782 | | 2 2 3 2 | 1 1 1 1 | 6 17 | 359 | -0.006856 | | 2 2 3 2 | 1 3 1 1 | 6 19 | 375 | -0.012679 | | 4 3 1 3 | 1 1 1 1 | 1 20 | 378 | -0.012679 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9946 Printed all single excitations greater than 0.197139 Printed all double excitations greater than 0.006741 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 22.8524 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.6338 % Double Excitation Contribution : 3.3662 % ||T1||/||T2|| : 5.3579 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 6 | | 0.693423 | | 3 2 | 1 1 | 3 | | 0.693423 | +-----------------------------------------------------------------------------+ | 4 1 2 2 | 1 2 1 1 | 7 8 | 112 | -0.067907 | | 4 1 2 2 | 1 4 1 1 | 7 10 | 142 | 0.036799 | | 1 1 3 2 | 2 2 1 1 | 9 8 | 114 | 0.036799 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9844 Printed all single excitations greater than 0.196605 Printed all double excitations greater than 0.036694 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.839175 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.839175 22.835121 Converged root to diff. -0.000000 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -457.342685296274226 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 22.8351 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.1597 % Double Excitation Contribution : 2.8403 % ||T1||/||T2|| : 5.8487 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 6 | | -0.693911 | | 3 2 | 1 1 | 3 | | 0.693910 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | 0.007783 | | 3 2 1 1 | 2 1 2 1 | 5 1 | 5 | 0.020164 | | 3 2 1 1 | 1 2 1 1 | 1 2 | 16 | -0.007783 | | 3 2 1 1 | 1 2 2 1 | 4 2 | 19 | -0.010135 | | 3 2 1 1 | 2 1 1 2 | 2 4 | 47 | 0.010135 | | 3 2 1 1 | 2 1 2 2 | 5 4 | 50 | -0.024604 | | 3 2 1 1 | 1 2 1 2 | 1 5 | 61 | -0.020164 | | 3 2 1 1 | 1 2 2 2 | 4 5 | 64 | 0.024604 | | 4 2 2 1 | 1 1 1 2 | 7 4 | 52 | -0.007336 | | 4 2 2 1 | 1 2 1 2 | 7 5 | 67 | 0.014895 | | 1 2 3 1 | 1 1 1 1 | 8 1 | 8 | -0.014895 | | 1 2 3 1 | 2 1 1 1 | 9 1 | 9 | 0.009442 | | 1 2 3 1 | 3 1 1 1 | 10 1 | 10 | -0.030864 | | 1 2 3 1 | 8 1 1 1 | 15 1 | 15 | 0.030864 | | 1 2 3 1 | 1 1 1 2 | 8 4 | 53 | 0.013227 | | 1 2 3 1 | 3 1 1 2 | 10 4 | 55 | 0.021663 | | 1 2 3 1 | 8 1 1 2 | 15 4 | 60 | -0.021663 | | 1 2 3 1 | 1 2 1 2 | 8 5 | 68 | -0.009293 | | 1 2 3 1 | 4 2 1 2 | 11 5 | 71 | -0.010769 | | 3 1 1 2 | 1 1 1 1 | 1 7 | 91 | -0.030865 | | 3 1 1 2 | 1 1 2 1 | 4 7 | 94 | 0.021663 | | 3 1 1 2 | 1 2 2 1 | 4 8 | 109 | 0.007336 | | 3 1 1 2 | 2 2 2 1 | 5 8 | 110 | -0.014895 | | 3 1 1 2 | 1 3 1 1 | 1 9 | 121 | 0.014895 | | 3 1 1 2 | 1 3 2 1 | 4 9 | 124 | -0.013227 | | 3 1 1 2 | 2 3 2 1 | 5 9 | 125 | 0.009293 | | 3 1 1 2 | 1 4 1 1 | 1 10 | 136 | -0.009442 | | 3 1 1 2 | 1 5 1 1 | 1 11 | 151 | -0.030865 | | 3 1 1 2 | 1 5 2 1 | 4 11 | 154 | 0.021663 | | 3 1 1 2 | 2 6 2 1 | 5 12 | 170 | 0.010769 | | 4 1 2 2 | 1 1 1 1 | 7 7 | 97 | 0.030069 | | 4 1 2 2 | 1 3 1 1 | 7 9 | 127 | -0.018166 | | 4 1 2 2 | 1 4 1 1 | 7 10 | 142 | 0.009575 | | 4 1 2 2 | 1 5 1 1 | 7 11 | 157 | 0.030069 | | 1 1 3 2 | 1 1 1 1 | 8 7 | 98 | -0.020049 | | 1 1 3 2 | 4 1 1 1 | 11 7 | 101 | -0.023975 | | 1 1 3 2 | 1 2 1 1 | 8 8 | 113 | 0.018166 | | 1 1 3 2 | 2 2 1 1 | 9 8 | 114 | -0.009575 | | 1 1 3 2 | 3 2 1 1 | 10 8 | 115 | 0.030069 | | 1 1 3 2 | 8 2 1 1 | 15 8 | 120 | -0.030069 | | 1 1 3 2 | 3 3 1 1 | 10 9 | 130 | -0.020049 | | 1 1 3 2 | 8 3 1 1 | 15 9 | 135 | 0.020049 | | 1 1 3 2 | 1 5 1 1 | 8 11 | 158 | -0.020049 | | 1 1 3 2 | 4 5 1 1 | 11 11 | 161 | -0.023975 | | 1 1 3 2 | 3 6 1 1 | 10 12 | 175 | -0.023975 | | 1 1 3 2 | 8 6 1 1 | 15 12 | 180 | 0.023975 | | 4 1 1 1 | 1 3 1 1 | 1 3 | 242 | -0.022178 | | 4 1 1 1 | 1 6 2 1 | 2 6 | 267 | -0.019541 | | 4 1 1 1 | 1 1 1 2 | 1 9 | 290 | -0.007378 | | 4 1 1 1 | 1 7 2 2 | 2 15 | 339 | -0.022178 | | 4 1 1 1 | 1 8 1 2 | 1 16 | 346 | -0.010606 | | 4 1 1 1 | 1 8 2 2 | 2 16 | 347 | 0.019541 | | 3 1 2 1 | 2 3 1 1 | 4 3 | 245 | 0.022178 | | 3 1 2 1 | 3 8 1 1 | 5 8 | 286 | -0.025158 | | 3 1 2 1 | 2 1 1 2 | 4 9 | 293 | 0.006856 | | 3 1 2 1 | 1 2 1 2 | 3 10 | 300 | 0.007551 | | 3 1 2 1 | 2 3 1 2 | 4 11 | 309 | 0.012679 | | 2 1 3 1 | 2 5 1 1 | 7 5 | 264 | 0.019541 | | 2 1 3 1 | 3 6 1 1 | 8 6 | 273 | -0.022178 | | 2 1 3 1 | 1 7 1 1 | 6 7 | 279 | 0.014461 | | 2 1 3 1 | 2 7 1 1 | 7 7 | 280 | 0.010606 | | 2 1 3 1 | 3 7 1 1 | 8 7 | 281 | 0.019541 | | 2 1 3 1 | 1 8 1 1 | 6 8 | 287 | -0.010316 | | 2 1 3 1 | 3 8 1 1 | 8 8 | 289 | -0.025158 | | 2 1 3 1 | 1 3 1 2 | 6 11 | 311 | -0.007782 | | 2 1 3 1 | 2 3 1 2 | 7 11 | 312 | 0.012679 | | 2 1 3 1 | 3 7 1 2 | 8 15 | 345 | -0.014461 | | 2 1 3 1 | 2 8 1 2 | 7 16 | 352 | 0.025158 | | 2 1 3 1 | 3 8 1 2 | 8 16 | 353 | 0.007378 | | 4 2 1 2 | 1 1 2 1 | 2 17 | 355 | 0.025158 | | 3 2 2 2 | 1 1 1 1 | 3 17 | 356 | 0.010316 | | 3 2 2 2 | 3 2 1 1 | 5 18 | 366 | -0.007551 | | 3 2 2 2 | 3 3 1 1 | 5 19 | 374 | 0.007782 | | 2 2 3 2 | 1 1 1 1 | 6 17 | 359 | -0.006856 | | 2 2 3 2 | 1 3 1 1 | 6 19 | 375 | -0.012679 | | 4 3 1 3 | 1 1 1 1 | 1 20 | 378 | -0.012679 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9946 Printed all single excitations greater than 0.197139 Printed all double excitations greater than 0.006741 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 810 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= 0.919009 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.8041777834 21.8827906369 2 0.8391203082 22.8336251059 3 0.9173845023 24.9633021598 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -457.377682801133574 @@ 4 2 -457.342740276279415 @@ 4 3 -457.264476082240549 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 21.8828 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3567 % Double Excitation Contribution (+/-): 0.0971 % / 0.5463 % ||T1||/||T2|| : 12.4274 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 6 | | 0.700075 | | 3 2 | 1 1 | 3 | | 0.700075 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.003627 | | 3 2 1 1 | 2 1 2 1 | 5 1 | (-) 5 | -0.009624 | | 3 2 1 1 | 1 2 1 1 | 1 2 | (-) 16 | 0.003627 | | 3 2 1 1 | 1 2 2 1 | 4 2 | (-) 19 | 0.004895 | | 3 2 1 1 | 2 1 1 2 | 2 4 | (+) 47 | -0.004624 | | 3 2 1 1 | 2 1 1 2 | 2 4 | (-) 47 | -0.004895 | | 3 2 1 1 | 2 1 2 2 | 5 4 | (-) 50 | 0.011477 | | 3 2 1 1 | 3 1 2 2 | 6 4 | (-) 51 | 0.003224 | | 3 2 1 1 | 1 2 1 2 | 1 5 | (+) 61 | 0.004624 | | 3 2 1 1 | 1 2 1 2 | 1 5 | (-) 61 | 0.009624 | | 3 2 1 1 | 1 2 2 2 | 4 5 | (-) 64 | -0.011477 | | 3 2 1 1 | 1 3 2 2 | 4 6 | (-) 79 | -0.003224 | | 4 2 2 1 | 1 1 1 2 | 7 4 | (-) 52 | -0.003258 | | 4 2 2 1 | 1 2 1 2 | 7 5 | (-) 67 | 0.007327 | | 1 2 3 1 | 1 1 1 1 | 8 1 | (-) 8 | 0.008567 | | 1 2 3 1 | 2 1 1 1 | 9 1 | (-) 9 | -0.007370 | | 1 2 3 1 | 3 1 1 1 | 10 1 | (-) 10 | 0.007856 | | 1 2 3 1 | 4 1 1 1 | 11 1 | (-) 11 | 0.006410 | | 1 2 3 1 | 8 1 1 1 | 15 1 | (+) 15 | 0.005033 | | 1 2 3 1 | 8 1 1 1 | 15 1 | (-) 15 | -0.015087 | | 1 2 3 1 | 8 2 1 1 | 15 2 | (-) 30 | 0.003401 | | 1 2 3 1 | 1 1 1 2 | 8 4 | (-) 53 | -0.006066 | | 1 2 3 1 | 2 1 1 2 | 9 4 | (-) 54 | 0.006066 | | 1 2 3 1 | 3 1 1 2 | 10 4 | (-) 55 | -0.008006 | | 1 2 3 1 | 5 1 1 2 | 12 4 | (-) 57 | -0.003367 | | 1 2 3 1 | 8 1 1 2 | 15 4 | (+) 60 | -0.004574 | | 1 2 3 1 | 8 1 1 2 | 15 4 | (-) 60 | 0.010818 | | 1 2 3 1 | 1 2 1 2 | 8 5 | (-) 68 | -0.003963 | | 1 2 3 1 | 2 2 1 2 | 9 5 | (-) 69 | -0.003263 | | 1 2 3 1 | 3 2 1 2 | 10 5 | (-) 70 | 0.003790 | | 1 2 3 1 | 4 2 1 2 | 11 5 | (-) 71 | -0.005173 | | 3 1 1 2 | 1 1 1 1 | 1 7 | (+) 91 | 0.005033 | | 3 1 1 2 | 1 1 1 1 | 1 7 | (-) 91 | 0.015087 | | 3 1 1 2 | 2 1 1 1 | 2 7 | (-) 92 | -0.003401 | | 3 1 1 2 | 1 1 2 1 | 4 7 | (+) 94 | -0.004574 | | 3 1 1 2 | 1 1 2 1 | 4 7 | (-) 94 | -0.010818 | | 3 1 1 2 | 1 2 2 1 | 4 8 | (-) 109 | 0.003258 | | 3 1 1 2 | 2 2 2 1 | 5 8 | (-) 110 | -0.007327 | | 3 1 1 2 | 1 3 1 1 | 1 9 | (-) 121 | -0.008567 | | 3 1 1 2 | 1 3 2 1 | 4 9 | (-) 124 | 0.006066 | | 3 1 1 2 | 2 3 2 1 | 5 9 | (-) 125 | 0.003963 | | 3 1 1 2 | 1 4 1 1 | 1 10 | (-) 136 | 0.007370 | | 3 1 1 2 | 1 4 2 1 | 4 10 | (-) 139 | -0.006066 | | 3 1 1 2 | 2 4 2 1 | 5 10 | (-) 140 | 0.003263 | | 3 1 1 2 | 1 5 1 1 | 1 11 | (-) 151 | 0.007856 | | 3 1 1 2 | 1 5 2 1 | 4 11 | (-) 154 | -0.008006 | | 3 1 1 2 | 2 5 2 1 | 5 11 | (-) 155 | 0.003790 | | 3 1 1 2 | 1 6 1 1 | 1 12 | (-) 166 | -0.006410 | | 3 1 1 2 | 2 6 2 1 | 5 12 | (-) 170 | 0.005173 | | 3 1 1 2 | 1 7 2 1 | 4 13 | (-) 184 | 0.003367 | | 4 1 2 2 | 1 1 1 1 | 7 7 | (-) 97 | 0.008026 | | 4 1 2 2 | 1 3 1 1 | 7 9 | (-) 127 | -0.009306 | | 4 1 2 2 | 1 4 1 1 | 7 10 | (-) 142 | 0.005352 | | 4 1 2 2 | 1 5 1 1 | 7 11 | (+) 157 | 0.014328 | | 4 1 2 2 | 1 5 1 1 | 7 11 | (-) 157 | 0.015259 | | 1 1 3 2 | 3 1 1 1 | 10 7 | (-) 100 | 0.004601 | | 1 1 3 2 | 4 1 1 1 | 11 7 | (-) 101 | -0.004683 | | 1 1 3 2 | 1 2 1 1 | 8 8 | (-) 113 | 0.009306 | | 1 1 3 2 | 2 2 1 1 | 9 8 | (-) 114 | -0.005352 | | 1 1 3 2 | 3 2 1 1 | 10 8 | (-) 115 | 0.015259 | | 1 1 3 2 | 8 2 1 1 | 15 8 | (-) 120 | -0.008026 | | 1 1 3 2 | 3 3 1 1 | 10 9 | (-) 130 | -0.010092 | | 1 1 3 2 | 4 3 1 1 | 11 9 | (-) 131 | 0.003403 | | 1 1 3 2 | 1 5 1 1 | 8 11 | (-) 158 | -0.010092 | | 1 1 3 2 | 2 5 1 1 | 9 11 | (+) 159 | -0.006487 | | 1 1 3 2 | 4 5 1 1 | 11 11 | (-) 161 | -0.011915 | | 1 1 3 2 | 8 5 1 1 | 15 11 | (-) 165 | 0.004601 | | 1 1 3 2 | 1 6 1 1 | 8 12 | (-) 173 | -0.003403 | | 1 1 3 2 | 3 6 1 1 | 10 12 | (+) 175 | 0.008738 | | 1 1 3 2 | 3 6 1 1 | 10 12 | (-) 175 | -0.011915 | | 1 1 3 2 | 8 6 1 1 | 15 12 | (-) 180 | 0.004683 | | 4 1 1 1 | 1 1 1 2 | 1 9 | (-) 290 | 0.004573 | | 4 1 1 1 | 1 7 1 2 | 1 15 | (+) 338 | -0.004077 | | 4 1 1 1 | 1 7 2 2 | 2 15 | (+) 339 | -0.004395 | | 4 1 1 1 | 1 7 2 2 | 2 15 | (-) 339 | -0.011220 | | 4 1 1 1 | 1 8 1 2 | 1 16 | (+) 346 | 0.006430 | | 4 1 1 1 | 1 8 1 2 | 1 16 | (-) 346 | -0.006216 | | 4 1 1 1 | 1 8 2 2 | 2 16 | (-) 347 | 0.009715 | | 3 1 2 1 | 3 6 1 1 | 5 6 | (+) 270 | 0.004575 | | 3 1 2 1 | 3 6 1 1 | 5 6 | (-) 270 | -0.003569 | | 3 1 2 1 | 3 7 1 1 | 5 7 | (-) 278 | 0.003781 | | 3 1 2 1 | 3 8 1 1 | 5 8 | (-) 286 | 0.013310 | | 3 1 2 1 | 2 1 1 2 | 4 9 | (-) 293 | -0.004094 | | 3 1 2 1 | 1 2 1 2 | 3 10 | (+) 300 | -0.004562 | | 3 1 2 1 | 1 2 1 2 | 3 10 | (-) 300 | -0.003293 | | 3 1 2 1 | 2 2 1 2 | 4 10 | (+) 301 | 0.006855 | | 3 1 2 1 | 2 3 1 2 | 4 11 | (-) 309 | -0.003251 | | 2 1 3 1 | 1 6 1 1 | 6 6 | (+) 271 | 0.003939 | | 2 1 3 1 | 2 6 1 1 | 7 6 | (+) 272 | -0.004077 | | 2 1 3 1 | 3 6 1 1 | 8 6 | (+) 273 | 0.004395 | | 2 1 3 1 | 3 6 1 1 | 8 6 | (-) 273 | 0.011220 | | 2 1 3 1 | 1 7 1 1 | 6 7 | (-) 279 | -0.007099 | | 2 1 3 1 | 2 7 1 1 | 7 7 | (+) 280 | 0.006430 | | 2 1 3 1 | 2 7 1 1 | 7 7 | (-) 280 | -0.006216 | | 2 1 3 1 | 3 7 1 1 | 8 7 | (-) 281 | -0.009715 | | 2 1 3 1 | 2 8 1 1 | 7 8 | (-) 288 | -0.003671 | | 2 1 3 1 | 3 8 1 1 | 8 8 | (-) 289 | 0.006624 | | 2 1 3 1 | 2 2 1 2 | 7 10 | (+) 304 | 0.005225 | | 2 1 3 1 | 1 3 1 2 | 6 11 | (-) 311 | 0.003916 | | 2 1 3 1 | 2 3 1 2 | 7 11 | (-) 312 | -0.006182 | | 2 1 3 1 | 2 6 1 2 | 7 14 | (+) 336 | 0.004575 | | 2 1 3 1 | 2 6 1 2 | 7 14 | (-) 336 | -0.003569 | | 2 1 3 1 | 3 6 1 2 | 8 14 | (+) 337 | 0.003939 | | 2 1 3 1 | 2 7 1 2 | 7 15 | (-) 344 | 0.003781 | | 2 1 3 1 | 3 7 1 2 | 8 15 | (-) 345 | -0.007099 | | 2 1 3 1 | 2 8 1 2 | 7 16 | (-) 352 | 0.006624 | | 2 1 3 1 | 3 8 1 2 | 8 16 | (-) 353 | 0.004573 | | 4 2 1 2 | 1 1 2 1 | 2 17 | (-) 355 | 0.013310 | | 4 2 1 2 | 1 3 1 1 | 1 19 | (+) 370 | 0.005225 | | 3 2 2 2 | 2 1 1 1 | 4 17 | (-) 357 | -0.003671 | | 3 2 2 2 | 3 2 1 1 | 5 18 | (+) 366 | -0.004563 | | 3 2 2 2 | 3 2 1 1 | 5 18 | (-) 366 | -0.003293 | | 3 2 2 2 | 3 3 1 1 | 5 19 | (-) 374 | 0.003916 | | 2 2 3 2 | 1 1 1 1 | 6 17 | (-) 359 | -0.004094 | | 2 2 3 2 | 1 2 1 1 | 6 18 | (+) 367 | 0.006855 | | 2 2 3 2 | 1 3 1 1 | 6 19 | (-) 375 | -0.006182 | | 4 3 1 3 | 1 1 1 1 | 1 20 | (-) 378 | -0.003251 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9931 Printed all single excitations greater than 0.199356 Printed all double excitations greater than 0.003208 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 22.8336 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8186 % Double Excitation Contribution (+/-): 0.1464 % / 1.0350 % ||T1||/||T2|| : 9.1456 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 6 | | 0.700276 | | 3 2 | 1 1 | 3 | | -0.700276 | +-----------------------------------------------------------------------------+ | 4 1 2 2 | 1 2 1 1 | 7 8 | (-) 112 | 0.051229 | | 4 1 2 2 | 1 3 1 1 | 7 9 | (+) 127 | 0.022635 | | 4 1 2 2 | 1 4 1 1 | 7 10 | (-) 142 | -0.022466 | | 1 1 3 2 | 2 2 1 1 | 9 8 | (-) 114 | -0.022466 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9924 Printed all single excitations greater than 0.198815 Printed all double excitations greater than 0.021739 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 24.9633 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4574 % Double Excitation Contribution (+/-): 0.0646 % / 0.4780 % ||T1||/||T2|| : 13.5391 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 2 1 | 7 | | 0.695411 | | 3 2 | 2 1 | 4 | | 0.695411 | +-----------------------------------------------------------------------------+ | 1 2 3 1 | 8 2 1 1 | 15 2 | (-) 30 | -0.016818 | | 3 1 1 2 | 2 1 1 1 | 2 7 | (-) 92 | 0.016818 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9837 Printed all single excitations greater than 0.199457 Printed all double excitations greater than 0.014732 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= 0.917385 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.804179 21.882815 2 0.839121 22.833653 3 0.917385 24.963327 Converged root to diff. -0.000001 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -457.264475178404609 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 21.8828 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3567 % Double Excitation Contribution (+/-): 0.0971 % / 0.5463 % ||T1||/||T2|| : 12.4274 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 6 | | 0.700075 | | 3 2 | 1 1 | 3 | | 0.700075 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.003627 | | 3 2 1 1 | 2 1 2 1 | 5 1 | (-) 5 | -0.009624 | | 3 2 1 1 | 1 2 1 1 | 1 2 | (-) 16 | 0.003627 | | 3 2 1 1 | 1 2 2 1 | 4 2 | (-) 19 | 0.004895 | | 3 2 1 1 | 2 1 1 2 | 2 4 | (+) 47 | -0.004624 | | 3 2 1 1 | 2 1 1 2 | 2 4 | (-) 47 | -0.004895 | | 3 2 1 1 | 2 1 2 2 | 5 4 | (-) 50 | 0.011477 | | 3 2 1 1 | 3 1 2 2 | 6 4 | (-) 51 | 0.003224 | | 3 2 1 1 | 1 2 1 2 | 1 5 | (+) 61 | 0.004624 | | 3 2 1 1 | 1 2 1 2 | 1 5 | (-) 61 | 0.009624 | | 3 2 1 1 | 1 2 2 2 | 4 5 | (-) 64 | -0.011477 | | 3 2 1 1 | 1 3 2 2 | 4 6 | (-) 79 | -0.003224 | | 4 2 2 1 | 1 1 1 2 | 7 4 | (-) 52 | -0.003258 | | 4 2 2 1 | 1 2 1 2 | 7 5 | (-) 67 | 0.007327 | | 1 2 3 1 | 1 1 1 1 | 8 1 | (-) 8 | 0.008567 | | 1 2 3 1 | 2 1 1 1 | 9 1 | (-) 9 | -0.007370 | | 1 2 3 1 | 3 1 1 1 | 10 1 | (-) 10 | 0.007856 | | 1 2 3 1 | 4 1 1 1 | 11 1 | (-) 11 | 0.006410 | | 1 2 3 1 | 8 1 1 1 | 15 1 | (+) 15 | 0.005033 | | 1 2 3 1 | 8 1 1 1 | 15 1 | (-) 15 | -0.015087 | | 1 2 3 1 | 8 2 1 1 | 15 2 | (-) 30 | 0.003401 | | 1 2 3 1 | 1 1 1 2 | 8 4 | (-) 53 | -0.006066 | | 1 2 3 1 | 2 1 1 2 | 9 4 | (-) 54 | 0.006066 | | 1 2 3 1 | 3 1 1 2 | 10 4 | (-) 55 | -0.008006 | | 1 2 3 1 | 5 1 1 2 | 12 4 | (-) 57 | -0.003367 | | 1 2 3 1 | 8 1 1 2 | 15 4 | (+) 60 | -0.004574 | | 1 2 3 1 | 8 1 1 2 | 15 4 | (-) 60 | 0.010818 | | 1 2 3 1 | 1 2 1 2 | 8 5 | (-) 68 | -0.003963 | | 1 2 3 1 | 2 2 1 2 | 9 5 | (-) 69 | -0.003263 | | 1 2 3 1 | 3 2 1 2 | 10 5 | (-) 70 | 0.003790 | | 1 2 3 1 | 4 2 1 2 | 11 5 | (-) 71 | -0.005173 | | 3 1 1 2 | 1 1 1 1 | 1 7 | (+) 91 | 0.005033 | | 3 1 1 2 | 1 1 1 1 | 1 7 | (-) 91 | 0.015087 | | 3 1 1 2 | 2 1 1 1 | 2 7 | (-) 92 | -0.003401 | | 3 1 1 2 | 1 1 2 1 | 4 7 | (+) 94 | -0.004574 | | 3 1 1 2 | 1 1 2 1 | 4 7 | (-) 94 | -0.010818 | | 3 1 1 2 | 1 2 2 1 | 4 8 | (-) 109 | 0.003258 | | 3 1 1 2 | 2 2 2 1 | 5 8 | (-) 110 | -0.007327 | | 3 1 1 2 | 1 3 1 1 | 1 9 | (-) 121 | -0.008567 | | 3 1 1 2 | 1 3 2 1 | 4 9 | (-) 124 | 0.006066 | | 3 1 1 2 | 2 3 2 1 | 5 9 | (-) 125 | 0.003963 | | 3 1 1 2 | 1 4 1 1 | 1 10 | (-) 136 | 0.007370 | | 3 1 1 2 | 1 4 2 1 | 4 10 | (-) 139 | -0.006066 | | 3 1 1 2 | 2 4 2 1 | 5 10 | (-) 140 | 0.003263 | | 3 1 1 2 | 1 5 1 1 | 1 11 | (-) 151 | 0.007856 | | 3 1 1 2 | 1 5 2 1 | 4 11 | (-) 154 | -0.008006 | | 3 1 1 2 | 2 5 2 1 | 5 11 | (-) 155 | 0.003790 | | 3 1 1 2 | 1 6 1 1 | 1 12 | (-) 166 | -0.006410 | | 3 1 1 2 | 2 6 2 1 | 5 12 | (-) 170 | 0.005173 | | 3 1 1 2 | 1 7 2 1 | 4 13 | (-) 184 | 0.003367 | | 4 1 2 2 | 1 1 1 1 | 7 7 | (-) 97 | 0.008026 | | 4 1 2 2 | 1 3 1 1 | 7 9 | (-) 127 | -0.009306 | | 4 1 2 2 | 1 4 1 1 | 7 10 | (-) 142 | 0.005352 | | 4 1 2 2 | 1 5 1 1 | 7 11 | (+) 157 | 0.014328 | | 4 1 2 2 | 1 5 1 1 | 7 11 | (-) 157 | 0.015259 | | 1 1 3 2 | 3 1 1 1 | 10 7 | (-) 100 | 0.004601 | | 1 1 3 2 | 4 1 1 1 | 11 7 | (-) 101 | -0.004683 | | 1 1 3 2 | 1 2 1 1 | 8 8 | (-) 113 | 0.009306 | | 1 1 3 2 | 2 2 1 1 | 9 8 | (-) 114 | -0.005352 | | 1 1 3 2 | 3 2 1 1 | 10 8 | (-) 115 | 0.015259 | | 1 1 3 2 | 8 2 1 1 | 15 8 | (-) 120 | -0.008026 | | 1 1 3 2 | 3 3 1 1 | 10 9 | (-) 130 | -0.010092 | | 1 1 3 2 | 4 3 1 1 | 11 9 | (-) 131 | 0.003403 | | 1 1 3 2 | 1 5 1 1 | 8 11 | (-) 158 | -0.010092 | | 1 1 3 2 | 2 5 1 1 | 9 11 | (+) 159 | -0.006487 | | 1 1 3 2 | 4 5 1 1 | 11 11 | (-) 161 | -0.011915 | | 1 1 3 2 | 8 5 1 1 | 15 11 | (-) 165 | 0.004601 | | 1 1 3 2 | 1 6 1 1 | 8 12 | (-) 173 | -0.003403 | | 1 1 3 2 | 3 6 1 1 | 10 12 | (+) 175 | 0.008738 | | 1 1 3 2 | 3 6 1 1 | 10 12 | (-) 175 | -0.011915 | | 1 1 3 2 | 8 6 1 1 | 15 12 | (-) 180 | 0.004683 | | 4 1 1 1 | 1 1 1 2 | 1 9 | (-) 290 | 0.004573 | | 4 1 1 1 | 1 7 1 2 | 1 15 | (+) 338 | -0.004077 | | 4 1 1 1 | 1 7 2 2 | 2 15 | (+) 339 | -0.004395 | | 4 1 1 1 | 1 7 2 2 | 2 15 | (-) 339 | -0.011220 | | 4 1 1 1 | 1 8 1 2 | 1 16 | (+) 346 | 0.006430 | | 4 1 1 1 | 1 8 1 2 | 1 16 | (-) 346 | -0.006216 | | 4 1 1 1 | 1 8 2 2 | 2 16 | (-) 347 | 0.009715 | | 3 1 2 1 | 3 6 1 1 | 5 6 | (+) 270 | 0.004575 | | 3 1 2 1 | 3 6 1 1 | 5 6 | (-) 270 | -0.003569 | | 3 1 2 1 | 3 7 1 1 | 5 7 | (-) 278 | 0.003781 | | 3 1 2 1 | 3 8 1 1 | 5 8 | (-) 286 | 0.013310 | | 3 1 2 1 | 2 1 1 2 | 4 9 | (-) 293 | -0.004094 | | 3 1 2 1 | 1 2 1 2 | 3 10 | (+) 300 | -0.004562 | | 3 1 2 1 | 1 2 1 2 | 3 10 | (-) 300 | -0.003293 | | 3 1 2 1 | 2 2 1 2 | 4 10 | (+) 301 | 0.006855 | | 3 1 2 1 | 2 3 1 2 | 4 11 | (-) 309 | -0.003251 | | 2 1 3 1 | 1 6 1 1 | 6 6 | (+) 271 | 0.003939 | | 2 1 3 1 | 2 6 1 1 | 7 6 | (+) 272 | -0.004077 | | 2 1 3 1 | 3 6 1 1 | 8 6 | (+) 273 | 0.004395 | | 2 1 3 1 | 3 6 1 1 | 8 6 | (-) 273 | 0.011220 | | 2 1 3 1 | 1 7 1 1 | 6 7 | (-) 279 | -0.007099 | | 2 1 3 1 | 2 7 1 1 | 7 7 | (+) 280 | 0.006430 | | 2 1 3 1 | 2 7 1 1 | 7 7 | (-) 280 | -0.006216 | | 2 1 3 1 | 3 7 1 1 | 8 7 | (-) 281 | -0.009715 | | 2 1 3 1 | 2 8 1 1 | 7 8 | (-) 288 | -0.003671 | | 2 1 3 1 | 3 8 1 1 | 8 8 | (-) 289 | 0.006624 | | 2 1 3 1 | 2 2 1 2 | 7 10 | (+) 304 | 0.005225 | | 2 1 3 1 | 1 3 1 2 | 6 11 | (-) 311 | 0.003916 | | 2 1 3 1 | 2 3 1 2 | 7 11 | (-) 312 | -0.006182 | | 2 1 3 1 | 2 6 1 2 | 7 14 | (+) 336 | 0.004575 | | 2 1 3 1 | 2 6 1 2 | 7 14 | (-) 336 | -0.003569 | | 2 1 3 1 | 3 6 1 2 | 8 14 | (+) 337 | 0.003939 | | 2 1 3 1 | 2 7 1 2 | 7 15 | (-) 344 | 0.003781 | | 2 1 3 1 | 3 7 1 2 | 8 15 | (-) 345 | -0.007099 | | 2 1 3 1 | 2 8 1 2 | 7 16 | (-) 352 | 0.006624 | | 2 1 3 1 | 3 8 1 2 | 8 16 | (-) 353 | 0.004573 | | 4 2 1 2 | 1 1 2 1 | 2 17 | (-) 355 | 0.013310 | | 4 2 1 2 | 1 3 1 1 | 1 19 | (+) 370 | 0.005225 | | 3 2 2 2 | 2 1 1 1 | 4 17 | (-) 357 | -0.003671 | | 3 2 2 2 | 3 2 1 1 | 5 18 | (+) 366 | -0.004563 | | 3 2 2 2 | 3 2 1 1 | 5 18 | (-) 366 | -0.003293 | | 3 2 2 2 | 3 3 1 1 | 5 19 | (-) 374 | 0.003916 | | 2 2 3 2 | 1 1 1 1 | 6 17 | (-) 359 | -0.004094 | | 2 2 3 2 | 1 2 1 1 | 6 18 | (+) 367 | 0.006855 | | 2 2 3 2 | 1 3 1 1 | 6 19 | (-) 375 | -0.006182 | | 4 3 1 3 | 1 1 1 1 | 1 20 | (-) 378 | -0.003251 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9931 Printed all single excitations greater than 0.199356 Printed all double excitations greater than 0.003208 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 22.8337 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8186 % Double Excitation Contribution (+/-): 0.1464 % / 1.0350 % ||T1||/||T2|| : 9.1456 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 6 | | 0.700276 | | 3 2 | 1 1 | 3 | | -0.700276 | +-----------------------------------------------------------------------------+ | 4 1 2 2 | 1 2 1 1 | 7 8 | (-) 112 | 0.051229 | | 4 1 2 2 | 1 3 1 1 | 7 9 | (+) 127 | 0.022635 | | 4 1 2 2 | 1 4 1 1 | 7 10 | (-) 142 | -0.022466 | | 1 1 3 2 | 2 2 1 1 | 9 8 | (-) 114 | -0.022466 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9924 Printed all single excitations greater than 0.198815 Printed all double excitations greater than 0.021739 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 24.9633 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4574 % Double Excitation Contribution (+/-): 0.0646 % / 0.4780 % ||T1||/||T2|| : 13.5391 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 2 1 | 7 | | 0.695411 | | 3 2 | 2 1 | 4 | | 0.695411 | +-----------------------------------------------------------------------------+ | 1 2 3 1 | 8 2 1 1 | 15 2 | (-) 30 | -0.016818 | | 3 1 1 2 | 2 1 1 1 | 2 7 | (-) 92 | 0.016818 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9837 Printed all single excitations greater than 0.199457 Printed all double excitations greater than 0.014732 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= 0.839121 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.804221 21.883957 2 0.839214 22.836180 Converged root to diff. -0.000093 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -457.342646379922712 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 21.8840 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3567 % Double Excitation Contribution (+/-): 0.0971 % / 0.5463 % ||T1||/||T2|| : 12.4274 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 6 | | 0.700075 | | 3 2 | 1 1 | 3 | | 0.700075 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.003627 | | 3 2 1 1 | 2 1 2 1 | 5 1 | (-) 5 | -0.009624 | | 3 2 1 1 | 1 2 1 1 | 1 2 | (-) 16 | 0.003627 | | 3 2 1 1 | 1 2 2 1 | 4 2 | (-) 19 | 0.004895 | | 3 2 1 1 | 2 1 1 2 | 2 4 | (+) 47 | -0.004624 | | 3 2 1 1 | 2 1 1 2 | 2 4 | (-) 47 | -0.004895 | | 3 2 1 1 | 2 1 2 2 | 5 4 | (-) 50 | 0.011477 | | 3 2 1 1 | 3 1 2 2 | 6 4 | (-) 51 | 0.003224 | | 3 2 1 1 | 1 2 1 2 | 1 5 | (+) 61 | 0.004624 | | 3 2 1 1 | 1 2 1 2 | 1 5 | (-) 61 | 0.009624 | | 3 2 1 1 | 1 2 2 2 | 4 5 | (-) 64 | -0.011477 | | 3 2 1 1 | 1 3 2 2 | 4 6 | (-) 79 | -0.003224 | | 4 2 2 1 | 1 1 1 2 | 7 4 | (-) 52 | -0.003258 | | 4 2 2 1 | 1 2 1 2 | 7 5 | (-) 67 | 0.007327 | | 1 2 3 1 | 1 1 1 1 | 8 1 | (-) 8 | 0.008567 | | 1 2 3 1 | 2 1 1 1 | 9 1 | (-) 9 | -0.007370 | | 1 2 3 1 | 3 1 1 1 | 10 1 | (-) 10 | 0.007856 | | 1 2 3 1 | 4 1 1 1 | 11 1 | (-) 11 | 0.006410 | | 1 2 3 1 | 8 1 1 1 | 15 1 | (+) 15 | 0.005033 | | 1 2 3 1 | 8 1 1 1 | 15 1 | (-) 15 | -0.015087 | | 1 2 3 1 | 8 2 1 1 | 15 2 | (-) 30 | 0.003401 | | 1 2 3 1 | 1 1 1 2 | 8 4 | (-) 53 | -0.006066 | | 1 2 3 1 | 2 1 1 2 | 9 4 | (-) 54 | 0.006066 | | 1 2 3 1 | 3 1 1 2 | 10 4 | (-) 55 | -0.008006 | | 1 2 3 1 | 5 1 1 2 | 12 4 | (-) 57 | -0.003367 | | 1 2 3 1 | 8 1 1 2 | 15 4 | (+) 60 | -0.004574 | | 1 2 3 1 | 8 1 1 2 | 15 4 | (-) 60 | 0.010818 | | 1 2 3 1 | 1 2 1 2 | 8 5 | (-) 68 | -0.003963 | | 1 2 3 1 | 2 2 1 2 | 9 5 | (-) 69 | -0.003263 | | 1 2 3 1 | 3 2 1 2 | 10 5 | (-) 70 | 0.003790 | | 1 2 3 1 | 4 2 1 2 | 11 5 | (-) 71 | -0.005173 | | 3 1 1 2 | 1 1 1 1 | 1 7 | (+) 91 | 0.005033 | | 3 1 1 2 | 1 1 1 1 | 1 7 | (-) 91 | 0.015087 | | 3 1 1 2 | 2 1 1 1 | 2 7 | (-) 92 | -0.003401 | | 3 1 1 2 | 1 1 2 1 | 4 7 | (+) 94 | -0.004574 | | 3 1 1 2 | 1 1 2 1 | 4 7 | (-) 94 | -0.010818 | | 3 1 1 2 | 1 2 2 1 | 4 8 | (-) 109 | 0.003258 | | 3 1 1 2 | 2 2 2 1 | 5 8 | (-) 110 | -0.007327 | | 3 1 1 2 | 1 3 1 1 | 1 9 | (-) 121 | -0.008567 | | 3 1 1 2 | 1 3 2 1 | 4 9 | (-) 124 | 0.006066 | | 3 1 1 2 | 2 3 2 1 | 5 9 | (-) 125 | 0.003963 | | 3 1 1 2 | 1 4 1 1 | 1 10 | (-) 136 | 0.007370 | | 3 1 1 2 | 1 4 2 1 | 4 10 | (-) 139 | -0.006066 | | 3 1 1 2 | 2 4 2 1 | 5 10 | (-) 140 | 0.003263 | | 3 1 1 2 | 1 5 1 1 | 1 11 | (-) 151 | 0.007856 | | 3 1 1 2 | 1 5 2 1 | 4 11 | (-) 154 | -0.008006 | | 3 1 1 2 | 2 5 2 1 | 5 11 | (-) 155 | 0.003790 | | 3 1 1 2 | 1 6 1 1 | 1 12 | (-) 166 | -0.006410 | | 3 1 1 2 | 2 6 2 1 | 5 12 | (-) 170 | 0.005173 | | 3 1 1 2 | 1 7 2 1 | 4 13 | (-) 184 | 0.003367 | | 4 1 2 2 | 1 1 1 1 | 7 7 | (-) 97 | 0.008026 | | 4 1 2 2 | 1 3 1 1 | 7 9 | (-) 127 | -0.009306 | | 4 1 2 2 | 1 4 1 1 | 7 10 | (-) 142 | 0.005352 | | 4 1 2 2 | 1 5 1 1 | 7 11 | (+) 157 | 0.014328 | | 4 1 2 2 | 1 5 1 1 | 7 11 | (-) 157 | 0.015259 | | 1 1 3 2 | 3 1 1 1 | 10 7 | (-) 100 | 0.004601 | | 1 1 3 2 | 4 1 1 1 | 11 7 | (-) 101 | -0.004683 | | 1 1 3 2 | 1 2 1 1 | 8 8 | (-) 113 | 0.009306 | | 1 1 3 2 | 2 2 1 1 | 9 8 | (-) 114 | -0.005352 | | 1 1 3 2 | 3 2 1 1 | 10 8 | (-) 115 | 0.015259 | | 1 1 3 2 | 8 2 1 1 | 15 8 | (-) 120 | -0.008026 | | 1 1 3 2 | 3 3 1 1 | 10 9 | (-) 130 | -0.010092 | | 1 1 3 2 | 4 3 1 1 | 11 9 | (-) 131 | 0.003403 | | 1 1 3 2 | 1 5 1 1 | 8 11 | (-) 158 | -0.010092 | | 1 1 3 2 | 2 5 1 1 | 9 11 | (+) 159 | -0.006487 | | 1 1 3 2 | 4 5 1 1 | 11 11 | (-) 161 | -0.011915 | | 1 1 3 2 | 8 5 1 1 | 15 11 | (-) 165 | 0.004601 | | 1 1 3 2 | 1 6 1 1 | 8 12 | (-) 173 | -0.003403 | | 1 1 3 2 | 3 6 1 1 | 10 12 | (+) 175 | 0.008738 | | 1 1 3 2 | 3 6 1 1 | 10 12 | (-) 175 | -0.011915 | | 1 1 3 2 | 8 6 1 1 | 15 12 | (-) 180 | 0.004683 | | 4 1 1 1 | 1 1 1 2 | 1 9 | (-) 290 | 0.004573 | | 4 1 1 1 | 1 7 1 2 | 1 15 | (+) 338 | -0.004077 | | 4 1 1 1 | 1 7 2 2 | 2 15 | (+) 339 | -0.004395 | | 4 1 1 1 | 1 7 2 2 | 2 15 | (-) 339 | -0.011220 | | 4 1 1 1 | 1 8 1 2 | 1 16 | (+) 346 | 0.006430 | | 4 1 1 1 | 1 8 1 2 | 1 16 | (-) 346 | -0.006216 | | 4 1 1 1 | 1 8 2 2 | 2 16 | (-) 347 | 0.009715 | | 3 1 2 1 | 3 6 1 1 | 5 6 | (+) 270 | 0.004575 | | 3 1 2 1 | 3 6 1 1 | 5 6 | (-) 270 | -0.003569 | | 3 1 2 1 | 3 7 1 1 | 5 7 | (-) 278 | 0.003781 | | 3 1 2 1 | 3 8 1 1 | 5 8 | (-) 286 | 0.013310 | | 3 1 2 1 | 2 1 1 2 | 4 9 | (-) 293 | -0.004094 | | 3 1 2 1 | 1 2 1 2 | 3 10 | (+) 300 | -0.004563 | | 3 1 2 1 | 1 2 1 2 | 3 10 | (-) 300 | -0.003293 | | 3 1 2 1 | 2 2 1 2 | 4 10 | (+) 301 | 0.006855 | | 3 1 2 1 | 2 3 1 2 | 4 11 | (-) 309 | -0.003251 | | 2 1 3 1 | 1 6 1 1 | 6 6 | (+) 271 | 0.003939 | | 2 1 3 1 | 2 6 1 1 | 7 6 | (+) 272 | -0.004077 | | 2 1 3 1 | 3 6 1 1 | 8 6 | (+) 273 | 0.004395 | | 2 1 3 1 | 3 6 1 1 | 8 6 | (-) 273 | 0.011220 | | 2 1 3 1 | 1 7 1 1 | 6 7 | (-) 279 | -0.007099 | | 2 1 3 1 | 2 7 1 1 | 7 7 | (+) 280 | 0.006430 | | 2 1 3 1 | 2 7 1 1 | 7 7 | (-) 280 | -0.006216 | | 2 1 3 1 | 3 7 1 1 | 8 7 | (-) 281 | -0.009715 | | 2 1 3 1 | 2 8 1 1 | 7 8 | (-) 288 | -0.003671 | | 2 1 3 1 | 3 8 1 1 | 8 8 | (-) 289 | 0.006624 | | 2 1 3 1 | 2 2 1 2 | 7 10 | (+) 304 | 0.005225 | | 2 1 3 1 | 1 3 1 2 | 6 11 | (-) 311 | 0.003916 | | 2 1 3 1 | 2 3 1 2 | 7 11 | (-) 312 | -0.006182 | | 2 1 3 1 | 2 6 1 2 | 7 14 | (+) 336 | 0.004575 | | 2 1 3 1 | 2 6 1 2 | 7 14 | (-) 336 | -0.003569 | | 2 1 3 1 | 3 6 1 2 | 8 14 | (+) 337 | 0.003939 | | 2 1 3 1 | 2 7 1 2 | 7 15 | (-) 344 | 0.003781 | | 2 1 3 1 | 3 7 1 2 | 8 15 | (-) 345 | -0.007099 | | 2 1 3 1 | 2 8 1 2 | 7 16 | (-) 352 | 0.006624 | | 2 1 3 1 | 3 8 1 2 | 8 16 | (-) 353 | 0.004573 | | 4 2 1 2 | 1 1 2 1 | 2 17 | (-) 355 | 0.013310 | | 4 2 1 2 | 1 3 1 1 | 1 19 | (+) 370 | 0.005225 | | 3 2 2 2 | 2 1 1 1 | 4 17 | (-) 357 | -0.003671 | | 3 2 2 2 | 3 2 1 1 | 5 18 | (+) 366 | -0.004563 | | 3 2 2 2 | 3 2 1 1 | 5 18 | (-) 366 | -0.003293 | | 3 2 2 2 | 3 3 1 1 | 5 19 | (-) 374 | 0.003916 | | 2 2 3 2 | 1 1 1 1 | 6 17 | (-) 359 | -0.004094 | | 2 2 3 2 | 1 2 1 1 | 6 18 | (+) 367 | 0.006855 | | 2 2 3 2 | 1 3 1 1 | 6 19 | (-) 375 | -0.006182 | | 4 3 1 3 | 1 1 1 1 | 1 20 | (-) 378 | -0.003251 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9931 Printed all single excitations greater than 0.199356 Printed all double excitations greater than 0.003208 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 22.8362 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8332 % Double Excitation Contribution (+/-): 0.1458 % / 1.0211 % ||T1||/||T2|| : 9.2034 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 6 | | 0.700337 | | 3 2 | 1 1 | 3 | | -0.700337 | +-----------------------------------------------------------------------------+ | 4 1 2 2 | 1 2 1 1 | 7 8 | (-) 112 | 0.050115 | | 4 1 2 2 | 1 3 1 1 | 7 9 | (+) 127 | 0.022508 | | 4 1 2 2 | 1 4 1 1 | 7 10 | (-) 142 | -0.022304 | | 1 1 3 2 | 2 2 1 1 | 9 8 | (-) 114 | -0.022304 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9925 Printed all single excitations greater than 0.198830 Printed all double excitations greater than 0.021604 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.804221 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.804267 21.885210 Converged root to diff. -0.000046 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -457.377593887081218 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 21.8852 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3581 % Double Excitation Contribution (+/-): 0.0969 % / 0.5450 % ||T1||/||T2|| : 12.4413 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 6 | | 0.700082 | | 3 2 | 1 1 | 3 | | 0.700082 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.003624 | | 3 2 1 1 | 2 1 2 1 | 5 1 | (-) 5 | -0.009615 | | 3 2 1 1 | 1 2 1 1 | 1 2 | (-) 16 | 0.003624 | | 3 2 1 1 | 1 2 2 1 | 4 2 | (-) 19 | 0.004888 | | 3 2 1 1 | 2 1 1 2 | 2 4 | (+) 47 | -0.004622 | | 3 2 1 1 | 2 1 1 2 | 2 4 | (-) 47 | -0.004888 | | 3 2 1 1 | 2 1 2 2 | 5 4 | (-) 50 | 0.011465 | | 3 2 1 1 | 3 1 2 2 | 6 4 | (-) 51 | 0.003223 | | 3 2 1 1 | 1 2 1 2 | 1 5 | (+) 61 | 0.004622 | | 3 2 1 1 | 1 2 1 2 | 1 5 | (-) 61 | 0.009615 | | 3 2 1 1 | 1 2 2 2 | 4 5 | (-) 64 | -0.011465 | | 3 2 1 1 | 1 3 2 2 | 4 6 | (-) 79 | -0.003223 | | 4 2 2 1 | 1 1 1 2 | 7 4 | (-) 52 | -0.003246 | | 4 2 2 1 | 1 2 1 2 | 7 5 | (-) 67 | 0.007308 | | 1 2 3 1 | 1 1 1 1 | 8 1 | (-) 8 | 0.008553 | | 1 2 3 1 | 2 1 1 1 | 9 1 | (-) 9 | -0.007363 | | 1 2 3 1 | 3 1 1 1 | 10 1 | (-) 10 | 0.007848 | | 1 2 3 1 | 4 1 1 1 | 11 1 | (-) 11 | 0.006407 | | 1 2 3 1 | 8 1 1 1 | 15 1 | (+) 15 | 0.005034 | | 1 2 3 1 | 8 1 1 1 | 15 1 | (-) 15 | -0.015076 | | 1 2 3 1 | 8 2 1 1 | 15 2 | (-) 30 | 0.003399 | | 1 2 3 1 | 1 1 1 2 | 8 4 | (-) 53 | -0.006053 | | 1 2 3 1 | 2 1 1 2 | 9 4 | (-) 54 | 0.006061 | | 1 2 3 1 | 3 1 1 2 | 10 4 | (-) 55 | -0.007996 | | 1 2 3 1 | 5 1 1 2 | 12 4 | (-) 57 | -0.003368 | | 1 2 3 1 | 8 1 1 2 | 15 4 | (+) 60 | -0.004570 | | 1 2 3 1 | 8 1 1 2 | 15 4 | (-) 60 | 0.010810 | | 1 2 3 1 | 1 2 1 2 | 8 5 | (-) 68 | -0.003958 | | 1 2 3 1 | 2 2 1 2 | 9 5 | (-) 69 | -0.003259 | | 1 2 3 1 | 3 2 1 2 | 10 5 | (-) 70 | 0.003788 | | 1 2 3 1 | 4 2 1 2 | 11 5 | (-) 71 | -0.005167 | | 3 1 1 2 | 1 1 1 1 | 1 7 | (+) 91 | 0.005034 | | 3 1 1 2 | 1 1 1 1 | 1 7 | (-) 91 | 0.015076 | | 3 1 1 2 | 2 1 1 1 | 2 7 | (-) 92 | -0.003399 | | 3 1 1 2 | 1 1 2 1 | 4 7 | (+) 94 | -0.004570 | | 3 1 1 2 | 1 1 2 1 | 4 7 | (-) 94 | -0.010810 | | 3 1 1 2 | 1 2 2 1 | 4 8 | (-) 109 | 0.003246 | | 3 1 1 2 | 2 2 2 1 | 5 8 | (-) 110 | -0.007308 | | 3 1 1 2 | 1 3 1 1 | 1 9 | (-) 121 | -0.008553 | | 3 1 1 2 | 1 3 2 1 | 4 9 | (-) 124 | 0.006053 | | 3 1 1 2 | 2 3 2 1 | 5 9 | (-) 125 | 0.003958 | | 3 1 1 2 | 1 4 1 1 | 1 10 | (-) 136 | 0.007363 | | 3 1 1 2 | 1 4 2 1 | 4 10 | (-) 139 | -0.006061 | | 3 1 1 2 | 2 4 2 1 | 5 10 | (-) 140 | 0.003259 | | 3 1 1 2 | 1 5 1 1 | 1 11 | (-) 151 | 0.007848 | | 3 1 1 2 | 1 5 2 1 | 4 11 | (-) 154 | -0.007996 | | 3 1 1 2 | 2 5 2 1 | 5 11 | (-) 155 | 0.003788 | | 3 1 1 2 | 1 6 1 1 | 1 12 | (-) 166 | -0.006407 | | 3 1 1 2 | 2 6 2 1 | 5 12 | (-) 170 | 0.005167 | | 3 1 1 2 | 1 7 2 1 | 4 13 | (-) 184 | 0.003368 | | 4 1 2 2 | 1 1 1 1 | 7 7 | (-) 97 | 0.008021 | | 4 1 2 2 | 1 3 1 1 | 7 9 | (-) 127 | -0.009270 | | 4 1 2 2 | 1 4 1 1 | 7 10 | (-) 142 | 0.005342 | | 4 1 2 2 | 1 5 1 1 | 7 11 | (+) 157 | 0.014312 | | 4 1 2 2 | 1 5 1 1 | 7 11 | (-) 157 | 0.015229 | | 1 1 3 2 | 3 1 1 1 | 10 7 | (-) 100 | 0.004599 | | 1 1 3 2 | 4 1 1 1 | 11 7 | (-) 101 | -0.004680 | | 1 1 3 2 | 1 2 1 1 | 8 8 | (-) 113 | 0.009270 | | 1 1 3 2 | 2 2 1 1 | 9 8 | (-) 114 | -0.005342 | | 1 1 3 2 | 3 2 1 1 | 10 8 | (-) 115 | 0.015229 | | 1 1 3 2 | 8 2 1 1 | 15 8 | (-) 120 | -0.008021 | | 1 1 3 2 | 3 3 1 1 | 10 9 | (-) 130 | -0.010078 | | 1 1 3 2 | 4 3 1 1 | 11 9 | (-) 131 | 0.003397 | | 1 1 3 2 | 1 5 1 1 | 8 11 | (-) 158 | -0.010078 | | 1 1 3 2 | 2 5 1 1 | 9 11 | (+) 159 | -0.006480 | | 1 1 3 2 | 4 5 1 1 | 11 11 | (-) 161 | -0.011908 | | 1 1 3 2 | 8 5 1 1 | 15 11 | (-) 165 | 0.004599 | | 1 1 3 2 | 1 6 1 1 | 8 12 | (-) 173 | -0.003397 | | 1 1 3 2 | 3 6 1 1 | 10 12 | (+) 175 | 0.008731 | | 1 1 3 2 | 3 6 1 1 | 10 12 | (-) 175 | -0.011908 | | 1 1 3 2 | 8 6 1 1 | 15 12 | (-) 180 | 0.004680 | | 4 1 1 1 | 1 1 1 2 | 1 9 | (-) 290 | 0.004567 | | 4 1 1 1 | 1 7 1 2 | 1 15 | (+) 338 | -0.004074 | | 4 1 1 1 | 1 7 2 2 | 2 15 | (+) 339 | -0.004393 | | 4 1 1 1 | 1 7 2 2 | 2 15 | (-) 339 | -0.011211 | | 4 1 1 1 | 1 8 1 2 | 1 16 | (+) 346 | 0.006423 | | 4 1 1 1 | 1 8 1 2 | 1 16 | (-) 346 | -0.006212 | | 4 1 1 1 | 1 8 2 2 | 2 16 | (-) 347 | 0.009709 | | 3 1 2 1 | 3 6 1 1 | 5 6 | (+) 270 | 0.004566 | | 3 1 2 1 | 3 6 1 1 | 5 6 | (-) 270 | -0.003563 | | 3 1 2 1 | 3 7 1 1 | 5 7 | (-) 278 | 0.003772 | | 3 1 2 1 | 3 8 1 1 | 5 8 | (-) 286 | 0.013296 | | 3 1 2 1 | 2 1 1 2 | 4 9 | (-) 293 | -0.004092 | | 3 1 2 1 | 1 2 1 2 | 3 10 | (+) 300 | -0.004559 | | 3 1 2 1 | 1 2 1 2 | 3 10 | (-) 300 | -0.003287 | | 3 1 2 1 | 2 2 1 2 | 4 10 | (+) 301 | 0.006845 | | 3 1 2 1 | 2 3 1 2 | 4 11 | (-) 309 | -0.003248 | | 2 1 3 1 | 1 6 1 1 | 6 6 | (+) 271 | 0.003937 | | 2 1 3 1 | 2 6 1 1 | 7 6 | (+) 272 | -0.004074 | | 2 1 3 1 | 3 6 1 1 | 8 6 | (+) 273 | 0.004393 | | 2 1 3 1 | 3 6 1 1 | 8 6 | (-) 273 | 0.011211 | | 2 1 3 1 | 1 7 1 1 | 6 7 | (-) 279 | -0.007086 | | 2 1 3 1 | 2 7 1 1 | 7 7 | (+) 280 | 0.006423 | | 2 1 3 1 | 2 7 1 1 | 7 7 | (-) 280 | -0.006212 | | 2 1 3 1 | 3 7 1 1 | 8 7 | (-) 281 | -0.009709 | | 2 1 3 1 | 2 8 1 1 | 7 8 | (-) 288 | -0.003672 | | 2 1 3 1 | 3 8 1 1 | 8 8 | (-) 289 | 0.006619 | | 2 1 3 1 | 2 2 1 2 | 7 10 | (+) 304 | 0.005221 | | 2 1 3 1 | 1 3 1 2 | 6 11 | (-) 311 | 0.003914 | | 2 1 3 1 | 2 3 1 2 | 7 11 | (-) 312 | -0.006179 | | 2 1 3 1 | 2 6 1 2 | 7 14 | (+) 336 | 0.004566 | | 2 1 3 1 | 2 6 1 2 | 7 14 | (-) 336 | -0.003563 | | 2 1 3 1 | 3 6 1 2 | 8 14 | (+) 337 | 0.003937 | | 2 1 3 1 | 2 7 1 2 | 7 15 | (-) 344 | 0.003772 | | 2 1 3 1 | 3 7 1 2 | 8 15 | (-) 345 | -0.007086 | | 2 1 3 1 | 2 8 1 2 | 7 16 | (-) 352 | 0.006619 | | 2 1 3 1 | 3 8 1 2 | 8 16 | (-) 353 | 0.004567 | | 4 2 1 2 | 1 1 2 1 | 2 17 | (-) 355 | 0.013296 | | 4 2 1 2 | 1 3 1 1 | 1 19 | (+) 370 | 0.005221 | | 3 2 2 2 | 2 1 1 1 | 4 17 | (-) 357 | -0.003672 | | 3 2 2 2 | 3 2 1 1 | 5 18 | (+) 366 | -0.004559 | | 3 2 2 2 | 3 2 1 1 | 5 18 | (-) 366 | -0.003287 | | 3 2 2 2 | 3 3 1 1 | 5 19 | (-) 374 | 0.003914 | | 2 2 3 2 | 1 1 1 1 | 6 17 | (-) 359 | -0.004092 | | 2 2 3 2 | 1 2 1 1 | 6 18 | (+) 367 | 0.006845 | | 2 2 3 2 | 1 3 1 1 | 6 19 | (-) 375 | -0.006179 | | 4 3 1 3 | 1 1 1 1 | 1 20 | (-) 378 | -0.003248 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9931 Printed all single excitations greater than 0.199357 Printed all double excitations greater than 0.003205 ******************************************************************************* ******************************************************************************* * * * * * SUMMARY OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* Total SCF energy: -458.0196401637 Total MP2 energy: -458.1647754663 Total CC2 energy: -458.1650568071 +=============================================================================+ | sym. | Exci. | CC2 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.6121129 | 16.65644 | 134343.262 | 97.04 | | ^1A1 | 2 | 0.8224329 | 22.37954 | 180503.153 | 97.87 | | ^1A1 | 3 | 0.8472317 | 23.05435 | 185945.857 | 98.76 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.5956156 | 16.20752 | 130722.512 | 99.14 | | ^3A1 | 2 | 0.7312584 | 19.89855 | 160492.672 | 99.68 | | ^3A1 | 3 | 0.7821011 | 21.28205 | 171651.358 | 99.60 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.4364804 | 11.87724 | 95796.369 | 98.02 | | ^1B1 | 2 | 0.6542012 | 17.80172 | 143580.565 | 98.55 | | ^1B1 | 3 | 0.8925985 | 24.28884 | 195902.722 | 98.09 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.4203389 | 11.43800 | 92253.721 | 99.41 | | ^3B1 | 2 | 0.6031321 | 16.41206 | 132372.198 | 99.67 | | ^3B1 | 3 | 0.8579824 | 23.34689 | 188305.361 | 99.51 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.4364804 | 11.87724 | 95796.369 | 98.02 | | ^1B2 | 2 | 0.6542012 | 17.80172 | 143580.565 | 98.55 | | ^1B2 | 3 | 0.8925985 | 24.28884 | 195902.722 | 98.09 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.4203389 | 11.43800 | 92253.721 | 99.41 | | ^3B2 | 2 | 0.6031321 | 16.41206 | 132372.198 | 99.67 | | ^3B2 | 3 | 0.8579824 | 23.34689 | 188305.361 | 99.51 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.8469163 | 23.04577 | 185876.645 | 98.63 | | ^1A2 | 2 | 0.8472320 | 23.05436 | 185945.935 | 98.58 | | ^1A2 | 3 | 0.9666248 | 26.30320 | 212149.613 | 98.65 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.8095706 | 22.02954 | 177680.214 | 99.64 | | ^3A2 | 2 | 0.8490004 | 23.10248 | 186334.044 | 99.58 | | ^3A2 | 3 | 0.9225976 | 25.10516 | 202486.772 | 99.73 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -457.5529438627 2 ^1A1 -457.3426239223 3 ^1A1 -457.3178251365 1 ^3A1 -457.5694412108 2 ^3A1 -457.4337983811 3 ^3A1 -457.3829556675 1 ^1B1 -457.7285764302 2 ^1B1 -457.5108556117 3 ^1B1 -457.2724583222 1 ^3B1 -457.7447179216 2 ^3B1 -457.5619246912 3 ^3B1 -457.3070744459 1 ^1B2 -457.7285764302 2 ^1B2 -457.5108556117 3 ^1B2 -457.2724583222 1 ^3B2 -457.7447179216 2 ^3B2 -457.5619246912 3 ^3B2 -457.3070744459 1 ^1A2 -457.3181404874 2 ^1A2 -457.3178247805 3 ^1A2 -457.1984320357 1 ^3A2 -457.3554861786 2 ^3A2 -457.3160564255 3 ^3A2 -457.2424591824 Total SCF energy: -458.0196401637 Total RSTAR energy: -458.1650568071 Total CCSD energy: -458.1798320867 +=============================================================================+ | sym. | Exci. | CCSD Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.6016771 | 16.37247 | 132052.850 | 95.13 | | ^1A1 | 2 | 0.8119363 | 22.09391 | 178199.417 | 95.82 | | ^1A1 | 3 | 0.8420996 | 22.91470 | 184819.507 | 97.54 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.5867107 | 15.96521 | 128768.120 | 98.70 | | ^3A1 | 2 | 0.7275255 | 19.79698 | 159673.385 | 99.42 | | ^3A1 | 3 | 0.7778392 | 21.16608 | 170715.963 | 99.35 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.4331013 | 11.78528 | 95054.739 | 97.11 | | ^1B1 | 2 | 0.6506230 | 17.70435 | 142795.252 | 97.50 | | ^1B1 | 3 | 0.8837488 | 24.04803 | 193960.450 | 96.29 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.4177509 | 11.36758 | 91685.717 | 99.21 | | ^3B1 | 2 | 0.6010447 | 16.35526 | 131914.054 | 99.48 | | ^3B1 | 3 | 0.8503425 | 23.13900 | 186628.608 | 99.09 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.4331013 | 11.78528 | 95054.739 | 97.11 | | ^1B2 | 2 | 0.6506230 | 17.70435 | 142795.252 | 97.50 | | ^1B2 | 3 | 0.8837488 | 24.04803 | 193960.450 | 96.29 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.4177509 | 11.36758 | 91685.717 | 99.21 | | ^3B2 | 2 | 0.6010447 | 16.35526 | 131914.054 | 99.48 | | ^3B2 | 3 | 0.8503425 | 23.13900 | 186628.608 | 99.09 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.8410562 | 22.88630 | 184590.489 | 97.31 | | ^1A2 | 2 | 0.8420998 | 22.91470 | 184819.531 | 97.12 | | ^1A2 | 3 | 0.9605298 | 26.13735 | 210811.921 | 97.34 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.8061569 | 21.93665 | 176930.994 | 99.40 | | ^3A2 | 2 | 0.8415646 | 22.90014 | 184702.083 | 99.09 | | ^3A2 | 3 | 0.9190088 | 25.00750 | 201699.123 | 99.48 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -457.5781550247 2 ^1A1 -457.3678957950 3 ^1A1 -457.3377324449 1 ^3A1 -457.5931213567 2 ^3A1 -457.4523066076 3 ^3A1 -457.4019929195 1 ^1B1 -457.7467308267 2 ^1B1 -457.5292090380 3 ^1B1 -457.2960832420 1 ^3B1 -457.7620812168 2 ^3B1 -457.5787874275 3 ^3B1 -457.3294895740 1 ^1B2 -457.7467308267 2 ^1B2 -457.5292090380 3 ^1B2 -457.2960832420 1 ^3B2 -457.7620812168 2 ^3B2 -457.5787874275 3 ^3B2 -457.3294895740 1 ^1A2 -457.3387759261 2 ^1A2 -457.3377323340 3 ^1A2 -457.2193022886 1 ^3A2 -457.3736751547 2 ^3A2 -457.3382674658 3 ^3A2 -457.2608232545 Total SCF energy: -458.0196401637 Total RSTAR energy: -458.1798320867 Total CC3 energy: -458.1818605845 +=============================================================================+ | sym. | Exci. | CC3 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.6008184 | 16.34910 | 131864.393 | 94.60 | | ^1A1 | 2 | 0.8108002 | 22.06300 | 177950.075 | 95.49 | | ^1A1 | 3 | 0.8398106 | 22.85241 | 184317.111 | 97.17 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.5861162 | 15.94903 | 128637.625 | 98.55 | | ^3A1 | 2 | 0.7264693 | 19.76824 | 159441.590 | 99.39 | | ^3A1 | 3 | 0.7766463 | 21.13362 | 170454.154 | 99.30 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.4322576 | 11.76233 | 94869.584 | 96.87 | | ^1B1 | 2 | 0.6488754 | 17.65680 | 142411.687 | 97.36 | | ^1B1 | 3 | 0.8824747 | 24.01336 | 193680.814 | 95.99 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.4170251 | 11.34783 | 91526.427 | 99.15 | | ^3B1 | 2 | 0.5996947 | 16.31852 | 131617.780 | 99.45 | | ^3B1 | 3 | 0.8494157 | 23.11378 | 186425.194 | 99.02 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.4322576 | 11.76233 | 94869.584 | 96.87 | | ^1B2 | 2 | 0.6488754 | 17.65680 | 142411.687 | 97.36 | | ^1B2 | 3 | 0.8824747 | 24.01336 | 193680.814 | 95.99 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.4170251 | 11.34783 | 91526.427 | 99.15 | | ^3B2 | 2 | 0.5996947 | 16.31852 | 131617.780 | 99.45 | | ^3B2 | 3 | 0.8494157 | 23.11378 | 186425.194 | 99.02 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.8391753 | 22.83512 | 184177.685 | 97.16 | | ^1A2 | 2 | 0.8398109 | 22.85242 | 184317.185 | 96.63 | | ^1A2 | 3 | 0.9587244 | 26.08822 | 210415.692 | 97.23 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.8042667 | 21.88521 | 176516.135 | 99.36 | | ^3A2 | 2 | 0.8392142 | 22.83618 | 184186.226 | 98.83 | | ^3A2 | 3 | 0.9173854 | 24.96333 | 201342.822 | 99.46 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -457.5810421962 2 ^1A1 -457.3710603772 3 ^1A1 -457.3420500259 1 ^3A1 -457.5957444324 2 ^3A1 -457.4553912405 3 ^3A1 -457.4052143051 1 ^1B1 -457.7496029491 2 ^1B1 -457.5329851878 3 ^1B1 -457.2993858579 1 ^3B1 -457.7648354940 2 ^3B1 -457.5821658462 3 ^3B1 -457.3324448919 1 ^1B2 -457.7496029491 2 ^1B2 -457.5329851878 3 ^1B2 -457.2993858579 1 ^3B2 -457.7648354940 2 ^3B2 -457.5821658462 3 ^3B2 -457.3324448919 1 ^1A2 -457.3426852963 2 ^1A2 -457.3420496899 3 ^1A2 -457.2231361398 1 ^3A2 -457.3775938871 2 ^3A2 -457.3426463799 3 ^3A2 -457.2644751784 1 a.u. = 27.21138 eV. 1 a.u. = 219474.62934 cm-1. ******************************************************************************* ******************************************************************************* * * * * * END OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* CPU and wall time for CC : 113.683 46.582 Date and time (Linux) : Thu Jan 16 08:23:45 2020 Host name : nazare094.cluster .-------------------------------------. | End of Coupled Cluster Section (CC) | `-------------------------------------' Total CPU time used in DALTON: 1 minute 54 seconds Total wall time used in DALTON: 46.65 seconds Date and time (Linux) : Thu Jan 16 08:23:45 2020 Host name : nazare094.cluster