************************************************************************ *************** 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 08:43:04 2020 Host name : nazare094.cluster * Work memory size : 1280000000 = 9.537 gigabytes. * Directories for basis set searches: 1) /home/CEISAM/jacquemin-d/TITOU/HCl/TZ-FC 2) /home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis Compilation information ----------------------- Who compiled | blondel-a Host | jaws.cluster System | Linux-3.10.0-862.9.1.el7.x86_64 CMake generator | Unix Makefiles Processor | x86_64 64-bit integers | ON MPI | OFF Fortran compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/ifort Fortran compiler version | ifort (IFORT) 18.0.3 20180410 C compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/icc C compiler version | icc (ICC) 18.0.3 20180410 C++ compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/icpc C++ compiler version | icpc (ICC) 18.0.3 20180410 Static linking | ON Last Git revision | 9303ffee678b31bc7478a34c517e03bc6fdd0083 Git branch | master Configuration time | 2018-07-26 15:11:23.544354 Content of the .dal input file ---------------------------------- **DALTON INPUT .RUN WAVE FUNCTIONS **INTEGRALS .DIPLEN .DEROVL .DERHAM **WAVE FUNCTIONS .CC *CC INP .CC2 .CCSD .CC3 .FREEZE 5 0 *CCEXCI .NCCEXCI 3 3 3 3 3 3 3 3 **END OF DALTON INPUT Content of the .mol file ---------------------------- BASIS cc-pVTZ CO/Scan Dalton Run w/o symmetry AtomTypes=2 Charge=0 Cartesian Charge=1.0 Atoms=1 H 0.0000000 0.0000000000 0.000 Charge=17.0 Atoms=1 Cl 0.00000000 0.0000000000 3.000 ******************************************************************* *********** Output from DALTON general input processing *********** ******************************************************************* -------------------------------------------------------------------------------- Overall default print level: 0 Print level for DALTON.STAT: 1 HERMIT 1- and 2-electron integral sections will be executed "Old" integral transformation used (limited to max 255 basis functions) Wave function sections will be executed (SIRIUS module) -------------------------------------------------------------------------------- **************************************************************************** *************** Output of molecule and basis set information *************** **************************************************************************** The two title cards from your ".mol" input: ------------------------------------------------------------------------ 1: CO/Scan 2: Dalton Run w/o symmetry ------------------------------------------------------------------------ Atomic type no. 1 -------------------- Nuclear charge: 1.00000 Number of symmetry independent centers: 1 Number of basis sets to read; 2 Basis set file used for this atomic type with Z = 1 : "/home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis/cc-pVTZ" Atomic type no. 2 -------------------- Nuclear charge: 17.00000 Number of symmetry independent centers: 1 Number of basis sets to read; 2 Basis set file used for this atomic type with Z = 17 : "/home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis/cc-pVTZ" SYMADD: Requested addition of symmetry -------------------------------------- Symmetry test threshold: 5.00E-06 @ The molecule is centered at center of mass and rotated @ so principal axes of inertia are along coordinate axes. Symmetry class found: C(oo,v) Symmetry Independent Centres ---------------------------- 17 : 0.00000000 0.00000000 0.08403986 Isotope 1 1 : 0.00000000 0.00000000 -2.91596014 Isotope 1 The following elements were found: X Y SYMGRP: Point group information ------------------------------- @ Full point group is: C(oo,v) @ Represented as: C2v @ * The irrep name for each symmetry: 1: A1 2: B1 3: B2 4: A2 * The point group was generated by: Reflection in the yz-plane Reflection in the xz-plane * Group multiplication table | E C2z Oxz Oyz -----+-------------------- E | E C2z Oxz Oyz C2z | C2z E Oyz Oxz Oxz | Oxz Oyz E C2z Oyz | Oyz Oxz C2z E * Character table | E C2z Oxz Oyz -----+-------------------- A1 | 1 1 1 1 B1 | 1 -1 1 -1 B2 | 1 -1 -1 1 A2 | 1 1 -1 -1 * Direct product table | A1 B1 B2 A2 -----+-------------------- A1 | A1 B1 B2 A2 B1 | B1 A1 A2 B2 B2 | B2 A2 A1 B1 A2 | A2 B2 B1 A1 Isotopic Masses --------------- H 1.007825 Cl 34.968853 Total mass: 35.976678 amu Natural abundance: 75.759 % Center-of-mass coordinates (a.u.): 0.000000 0.000000 0.000000 Atoms and basis sets -------------------- Number of atom types : 2 Total number of atoms: 2 Basis set used is "cc-pVTZ" from the basis set library. label atoms charge prim cont basis ---------------------------------------------------------------------- H 1 1.0000 17 15 [5s2p1d|3s2p1d] Cl 1 17.0000 64 39 [15s9p2d1f|5s4p2d1f] ---------------------------------------------------------------------- total: 2 18.0000 81 54 ---------------------------------------------------------------------- Cartesian basis used. (Note that d, f, ... atomic GTOs are not all normalized.) Threshold for neglecting AO integrals: 1.00D-12 Cartesian Coordinates (a.u.) ---------------------------- Total number of coordinates: 6 H : 1 x 0.0000000000 2 y 0.0000000000 3 z -2.9159601395 Cl : 4 x 0.0000000000 5 y 0.0000000000 6 z 0.0840398605 Symmetry Coordinates -------------------- Number of coordinates in each symmetry: 2 2 2 0 Symmetry A1 ( 1) 1 H z 3 2 Cl z 6 Symmetry B1 ( 2) 3 H x 1 4 Cl x 4 Symmetry B2 ( 3) 5 H y 2 6 Cl y 5 Interatomic separations (in Angstrom): -------------------------------------- H Cl ------ ------ H : 0.000000 Cl : 1.587532 0.000000 Max interatomic separation is 1.5875 Angstrom ( 3.0000 Bohr) between atoms 2 and 1, "Cl " and "H ". Min HX interatomic separation is 1.5875 Angstrom ( 3.0000 Bohr) Bond distances (Angstrom): -------------------------- atom 1 atom 2 distance ------ ------ -------- bond distance: Cl H 1.587532 Principal moments of inertia (u*A**2) and principal axes -------------------------------------------------------- IA 0.000000 0.000000 0.000000 1.000000 IB 2.468825 0.000000 1.000000 0.000000 IC 2.468825 1.000000 0.000000 0.000000 Rotational constants -------------------- @ The molecule is linear. B = 204704.30 MHz ( 6.828200 cm-1) @ Nuclear repulsion energy : 5.666666666667 Hartree Symmetry Orbitals ----------------- Number of orbitals in each symmetry: 26 12 12 4 Symmetry A1 ( 1) 1 H s 1 2 H s 2 3 H s 3 4 H pz 6 5 H pz 9 6 H dxx 10 7 H dyy 13 8 H dzz 15 9 Cl s 16 10 Cl s 17 11 Cl s 18 12 Cl s 19 13 Cl s 20 14 Cl pz 23 15 Cl pz 26 16 Cl pz 29 17 Cl pz 32 18 Cl dxx 33 19 Cl dyy 36 20 Cl dzz 38 21 Cl dxx 39 22 Cl dyy 42 23 Cl dzz 44 24 Cl fxxz 47 25 Cl fyyz 52 26 Cl fzzz 54 Symmetry B1 ( 2) 27 H px 4 28 H px 7 29 H dxz 12 30 Cl px 21 31 Cl px 24 32 Cl px 27 33 Cl px 30 34 Cl dxz 35 35 Cl dxz 41 36 Cl fxxx 45 37 Cl fxyy 48 38 Cl fxzz 50 Symmetry B2 ( 3) 39 H py 5 40 H py 8 41 H dyz 14 42 Cl py 22 43 Cl py 25 44 Cl py 28 45 Cl py 31 46 Cl dyz 37 47 Cl dyz 43 48 Cl fxxy 46 49 Cl fyyy 51 50 Cl fyzz 53 Symmetry A2 ( 4) 51 H dxy 11 52 Cl dxy 34 53 Cl dxy 40 54 Cl fxyz 49 Symmetries of electric field: B1 (2) B2 (3) A1 (1) Symmetries of magnetic field: B2 (3) B1 (2) A2 (4) .---------------------------------------. | Starting in Integral Section (HERMIT) | `---------------------------------------' *************************************************************************************** ****************** Output from **INTEGRALS input processing (HERMIT) ****************** *************************************************************************************** ************************************************************************* ****************** Output from HERMIT input processing ****************** ************************************************************************* Default print level: 1 * Nuclear model: Point charge Calculation of one- and two-electron Hamiltonian integrals. The following one-electron property integrals are calculated as requested: - overlap integrals - dipole length integrals - Geometrical derivatives of overlap integrals - Geometrical derivatives of one-electron Hamiltonian integrals Center of mass (bohr): 0.000000000000 0.000000000000 0.000000000000 Operator center (bohr): 0.000000000000 0.000000000000 0.000000000000 Gauge origin (bohr): 0.000000000000 0.000000000000 0.000000000000 Dipole origin (bohr): 0.000000000000 0.000000000000 0.000000000000 ************************************************************************ ************************** Output from HERINT ************************** ************************************************************************ Nuclear contribution to dipole moments -------------------------------------- au Debye C m (/(10**-30) z -1.48728251 -3.78029483 -12.60970625 Threshold for neglecting two-electron integrals: 1.00D-12 HERMIT - Number of two-electron integrals written: 254779 ( 23.1% ) HERMIT - Megabytes written: 2.920 Time used in TWOINT is 0.25 seconds Total CPU time used in HERMIT: 0.30 seconds Total wall time used in HERMIT: 0.11 seconds .----------------------------------. | End of Integral Section (HERMIT) | `----------------------------------' .--------------------------------------------. | Starting in Wave Function Section (SIRIUS) | `--------------------------------------------' NCCEXCI for singlet: 3 3 3 3 NCCEXCI for triplet: 3 3 3 3 *** Output from Huckel module : Using EWMO model: T Using EHT model: F Number of Huckel orbitals each symmetry: 9 3 3 1 EWMO - Energy Weighted Maximum Overlap - is a Huckel type method, which normally is better than Extended Huckel Theory. Reference: Linderberg and Ohrn, Propagators in Quantum Chemistry (Wiley, 1973) Huckel EWMO eigenvalues for symmetry : 1 -104.884272 -10.684478 -8.072416 -2.428069 -0.677169 -0.313686 -0.222224 -0.172936 -0.020898 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 08:43:04 2020 Host name : nazare094.cluster Title lines from ".mol" input file: CO/Scan Dalton Run w/o symmetry Print level on unit LUPRI = 2 is 0 Print level on unit LUW4 = 2 is 5 @ (Integral direct) CC calculation. @ This is a combination run starting with @ a restricted, closed shell Hartree-Fock calculation Initial molecular orbitals are obtained according to ".MOSTART EWMO " input option Wave function specification ============================ For the specification of the Coupled Cluster: see later. @ Wave function type --- CC --- @ Number of closed shell electrons 18 @ Number of electrons in active shells 0 @ Total charge of the molecule 0 @ Spin multiplicity and 2 M_S 1 0 @ Total number of symmetries 4 (point group: C2v) @ Reference state symmetry 1 (irrep name : A1 ) Orbital specifications ====================== @ Abelian symmetry species All | 1 2 3 4 @ | A1 B1 B2 A2 --- | --- --- --- --- @ Total number of orbitals 54 | 26 12 12 4 @ Number of basis functions 54 | 26 12 12 4 ** Automatic occupation of RHF orbitals ** -- Initial occupation of symmetries is determined from extended Huckel guess. -- Initial occupation of symmetries is : @ Occupied SCF orbitals 9 | 5 2 2 0 Maximum number of Fock iterations 0 Maximum number of DIIS iterations 60 Maximum number of QC-SCF iterations 60 Threshold for SCF convergence 1.00D-06 Changes of defaults for CC: --------------------------- -Iterative triple excitations included -Implicit frozen core calculation -Excitation energies calculated *********************************************** ***** DIIS acceleration of SCF iterations ***** *********************************************** C1-DIIS algorithm; max error vectors = 8 Automatic occupation of symmetries with 18 electrons. Iter Total energy Error norm Delta(E) SCF occupation ----------------------------------------------------------------------------- Calculating AOSUPINT (Precalculated AO two-electron integrals are transformed to P-supermatrix elements. Threshold for discarding integrals : 1.00D-12 ) @ 1 -460.000844578 1.22D+00 -4.60D+02 5 2 2 0 Virial theorem: -V/T = 2.004009 @ MULPOP H 0.09; Cl -0.09; 1 Level shift: doubly occupied orbital energies shifted by -2.00D-01 ----------------------------------------------------------------------------- @ 2 -460.062394071 2.45D-01 -6.15D-02 5 2 2 0 Virial theorem: -V/T = 1.999941 @ MULPOP H 0.17; Cl -0.17; 2 Level shift: doubly occupied orbital energies shifted by -5.00D-02 ----------------------------------------------------------------------------- @ 3 -460.066648180 7.00D-02 -4.25D-03 5 2 2 0 Virial theorem: -V/T = 2.001039 @ MULPOP H 0.17; Cl -0.17; 3 Level shift: doubly occupied orbital energies shifted by -2.50D-02 ----------------------------------------------------------------------------- @ 4 -460.067144036 1.92D-02 -4.96D-04 5 2 2 0 Virial theorem: -V/T = 2.000713 @ MULPOP H 0.19; Cl -0.19; 4 Level shift: doubly occupied orbital energies shifted by -1.25D-02 ----------------------------------------------------------------------------- @ 5 -460.067220500 5.01D-03 -7.65D-05 5 2 2 0 Virial theorem: -V/T = 2.000744 @ MULPOP H 0.20; Cl -0.20; ----------------------------------------------------------------------------- @ 6 -460.067225705 1.35D-03 -5.20D-06 5 2 2 0 Virial theorem: -V/T = 2.000748 @ MULPOP H 0.20; Cl -0.20; ----------------------------------------------------------------------------- @ 7 -460.067225957 1.63D-04 -2.53D-07 5 2 2 0 Virial theorem: -V/T = 2.000751 @ MULPOP H 0.20; Cl -0.20; ----------------------------------------------------------------------------- @ 8 -460.067225962 3.57D-05 -4.46D-09 5 2 2 0 Virial theorem: -V/T = 2.000750 @ MULPOP H 0.20; Cl -0.20; ----------------------------------------------------------------------------- @ 9 -460.067225962 4.45D-06 -1.83D-10 5 2 2 0 Virial theorem: -V/T = 2.000751 @ MULPOP H 0.20; Cl -0.20; ----------------------------------------------------------------------------- @ 10 -460.067225962 6.90D-07 -1.93D-12 5 2 2 0 @ *** DIIS converged in 10 iterations ! @ Converged SCF energy, gradient: -460.067225961737 6.90D-07 - total time used in SIRFCK : 0.00 seconds *** SCF orbital energy analysis *** Only the 20 lowest virtual orbital energies printed in each symmetry. Number of electrons : 18 Orbital occupations : 5 2 2 0 Sym Hartree-Fock orbital energies 1 A1 -104.86079612 -10.57934871 -8.04591446 -1.07494427 -0.55880932 0.05261095 0.30728336 0.37138607 0.50325339 0.66462818 0.80553478 1.34153888 1.46588710 1.77803629 1.93649355 2.23559232 2.23864647 2.37709388 2.88405519 3.43187318 4.11763516 4.40879490 4.69400343 4.88452656 5.71522768 2 B1 -8.04423144 -0.46875881 0.43480290 0.56804240 0.96813985 1.73357794 2.24551530 2.41424837 2.41732158 3.78532243 4.01321030 4.35907535 3 B2 -8.04423144 -0.46875881 0.43480290 0.56804240 0.96813985 1.73357794 2.24551530 2.41424837 2.41732158 3.78532243 4.01321030 4.35907535 4 A2 0.66462818 2.23864647 2.37709388 3.43187318 E(LUMO) : 0.05261095 au (symmetry 1) - E(HOMO) : -0.46875881 au (symmetry 3) ------------------------------------------ gap : 0.52136977 au --- Writing SIRIFC interface file CPU and wall time for SCF : 0.114 0.029 .-----------------------------------. | --- Final results from SIRIUS --- | `-----------------------------------' @ Spin multiplicity: 1 @ Spatial symmetry: 1 ( irrep A1 in C2v ) @ Total charge of molecule: 0 @ Final HF energy: -460.067225961737 @ Nuclear repulsion: 5.666666666667 @ Electronic energy: -465.733892628404 @ Final gradient norm: 0.000000689529 Date and time (Linux) : Thu Jan 16 08:43:04 2020 Host name : nazare094.cluster INFO: Sorry, plot of MOs with Molden is only implemented for spherical GTOs File label for MO orbitals: 16Jan20 FOCKDIIS (Only coefficients > 0.0100 are printed.) Molecular orbitals for symmetry species 1 (A1 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 H :s -0.0000 0.0002 0.0006 -0.1936 -0.5705 -0.6106 0.0589 2 H :s 0.0000 0.0003 -0.0005 0.0329 0.0068 0.2073 -1.7277 3 H :s 0.0000 0.0003 -0.0001 0.0577 0.0897 -1.0100 1.4757 4 H :pz 0.0000 0.0001 0.0001 -0.0057 -0.0068 0.0134 -0.0070 5 H :pz 0.0000 0.0003 -0.0002 -0.0145 -0.0341 0.0067 0.0350 6 H :dxx -0.0000 -0.0000 0.0000 -0.0001 0.0016 -0.0107 0.0714 7 H :dyy -0.0000 -0.0000 0.0000 -0.0001 0.0016 -0.0107 0.0714 8 H :dzz 0.0000 0.0001 -0.0000 -0.0023 -0.0016 -0.0108 0.0732 9 Cl :s -1.0000 -0.0006 -0.0002 0.0013 -0.0014 -0.0098 0.0031 10 Cl :s 0.0001 0.9947 -0.0043 0.0130 -0.0039 -0.0570 0.0377 11 Cl :s 0.0004 -0.0118 0.0019 -0.9348 0.1936 0.1220 0.0730 12 Cl :s -0.0000 0.0047 0.0011 -0.0043 -0.0024 -0.0749 -0.2076 13 Cl :s -0.0002 -0.0023 -0.0007 -0.0018 0.1159 0.8990 0.4531 14 Cl :pz 0.0000 -0.0042 -1.0064 -0.0010 -0.0099 0.1298 0.0836 15 Cl :pz -0.0001 -0.0018 -0.0244 0.0320 0.7187 -0.0944 0.1004 16 Cl :pz -0.0000 0.0000 0.0085 -0.0039 0.0012 -0.1885 -0.1245 17 Cl :pz 0.0000 0.0011 0.0112 -0.0077 -0.0396 -0.7089 -0.2268 18 Cl :dxx -0.0001 0.0012 -0.0005 -0.0010 0.0074 0.0005 -0.0158 19 Cl :dyy -0.0001 0.0012 -0.0005 -0.0010 0.0074 0.0005 -0.0158 20 Cl :dzz -0.0001 0.0017 -0.0001 -0.0056 -0.0170 -0.0269 -0.0714 21 Cl :dxx -0.0000 0.0022 -0.0001 -0.0017 0.0017 -0.0631 -0.0920 22 Cl :dyy -0.0000 0.0022 -0.0001 -0.0017 0.0017 -0.0631 -0.0920 23 Cl :dzz -0.0000 0.0016 -0.0001 -0.0061 -0.0312 -0.0911 -0.2446 24 Cl :fxxz 0.0000 0.0002 0.0020 -0.0013 -0.0026 -0.0217 -0.0156 25 Cl :fyyz 0.0000 0.0002 0.0020 -0.0013 -0.0026 -0.0217 -0.0156 26 Cl :fzzz 0.0000 0.0002 0.0019 0.0011 0.0042 -0.0209 -0.0125 Orbital 8 9 10 11 12 13 14 1 H :s -0.0819 0.2861 0.0000 0.2907 1.4897 0.6251 -4.7600 2 H :s 0.3428 0.1150 -0.0000 -1.1801 -0.4941 -0.2096 5.1817 3 H :s -0.6237 -1.8030 -0.0000 0.2361 0.8061 -0.3935 1.4492 4 H :pz 0.0013 0.0335 -0.0000 -0.0219 -0.1227 -0.0223 -0.0766 5 H :pz 0.0829 -0.1937 0.0000 0.5281 1.7521 0.3803 0.3104 6 H :dxx -0.0129 -0.0072 -0.0049 0.0489 0.0725 0.0269 -0.3009 7 H :dyy -0.0129 -0.0072 0.0049 0.0489 0.0725 0.0269 -0.3009 8 H :dzz -0.0133 -0.0038 -0.0000 0.0436 0.0911 0.0556 -0.3868 9 Cl :s -0.0198 -0.0481 0.0000 -0.0050 0.0050 0.2197 -0.0064 10 Cl :s -0.0466 -0.2827 0.0000 -0.0152 -0.0545 1.8412 -0.0557 11 Cl :s -0.3564 -0.7172 0.0000 -0.0534 -0.4412 4.9588 -0.1842 12 Cl :s -1.3390 -0.8961 -0.0000 -0.3255 0.8119 -2.5115 0.2507 13 Cl :s 5.8583 5.1998 0.0000 1.2723 -4.0974 4.2229 -1.0130 14 Cl :pz -0.4847 1.1615 0.0000 0.6744 0.1934 -0.3973 -2.5585 15 Cl :pz -1.9664 4.5778 0.0000 2.4411 1.0242 -1.1034 -8.0687 16 Cl :pz 0.6791 -1.6175 -0.0000 -0.9581 -0.2248 0.6428 3.9899 17 Cl :pz 1.2219 -3.7800 -0.0000 -1.5622 0.7762 0.4966 3.9708 18 Cl :dxx -0.2152 -0.1118 -0.0821 -0.1051 0.1566 -0.4745 0.0653 19 Cl :dyy -0.2152 -0.1118 0.0821 -0.1051 0.1566 -0.4745 0.0653 20 Cl :dzz -0.2117 -0.1538 -0.0000 0.0659 0.0971 -0.4415 -0.0604 21 Cl :dxx -0.9808 -0.7026 -0.4463 -0.4520 0.8841 -1.7400 0.1955 22 Cl :dyy -0.9808 -0.7026 0.4463 -0.4520 0.8841 -1.7400 0.1955 23 Cl :dzz -1.0120 -0.7161 -0.0000 0.1369 -0.0590 -1.9567 0.1071 24 Cl :fxxz 0.0749 -0.1692 0.0027 -0.1150 -0.0023 0.0960 0.4172 25 Cl :fyyz 0.0749 -0.1692 -0.0027 -0.1150 -0.0023 0.0960 0.4172 26 Cl :fzzz 0.0788 -0.1769 -0.0000 -0.0905 -0.0039 0.0850 0.5354 Orbital 15 1 H :s -4.7629 2 H :s 6.3593 3 H :s 0.9702 4 H :pz -0.0462 5 H :pz 1.4218 6 H :dxx -0.3213 7 H :dyy -0.3213 8 H :dzz -0.3091 9 Cl :s 0.0355 10 Cl :s 0.2994 11 Cl :s 0.8042 12 Cl :s -0.5709 13 Cl :s 0.9043 14 Cl :pz 3.8594 15 Cl :pz 12.6015 16 Cl :pz -5.8292 17 Cl :pz -4.9644 18 Cl :dxx -0.0449 19 Cl :dyy -0.0449 20 Cl :dzz -0.1580 21 Cl :dxx -0.3261 22 Cl :dyy -0.3261 23 Cl :dzz -1.0374 24 Cl :fxxz -0.6173 25 Cl :fyyz -0.6173 26 Cl :fzzz -0.6530 Molecular orbitals for symmetry species 2 (B1 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 H :px -0.0000 -0.0024 0.0026 0.0417 -0.0860 0.0193 0.0250 2 H :px -0.0000 -0.0195 -0.0589 -0.5141 1.0509 -0.0531 0.0976 3 H :dxz -0.0000 -0.0029 -0.0006 -0.0008 -0.0141 0.0052 0.1041 4 Cl :px -1.0057 0.0099 1.2842 -0.1541 0.1315 3.8622 -0.0419 5 Cl :px -0.0172 -0.9411 5.0529 -0.5397 0.4295 12.1932 -0.1542 6 Cl :px 0.0084 -0.0149 -1.7995 0.2162 -0.1828 -5.9644 0.0625 7 Cl :px 0.0083 -0.0434 -3.3665 0.4990 -0.5442 -5.3774 0.0356 8 Cl :dxz 0.0005 0.0024 0.0052 0.1370 0.1355 0.0054 -1.1015 9 Cl :dxz -0.0003 0.0088 0.0375 0.6389 0.6890 -0.0165 0.8425 10 Cl :fxxx 0.0013 -0.0007 -0.2015 0.0233 -0.0223 -0.7084 -0.0595 11 Cl :fxyy 0.0013 -0.0007 -0.2015 0.0233 -0.0223 -0.7084 -0.0595 12 Cl :fxzz 0.0012 -0.0053 -0.1993 0.0192 0.0016 -0.7108 0.2832 Orbital 8 9 10 11 12 1 H :px -0.0000 0.0610 0.9472 -0.8728 0.1056 2 H :px 0.0000 -0.3461 -0.4032 0.7911 -0.0631 3 H :dxz 0.0000 0.2478 0.6511 0.8229 -0.0492 4 Cl :px 0.0000 -0.1470 -0.3626 -0.5184 -2.9647 5 Cl :px 0.0000 -0.5269 -1.1732 -1.9472 -12.2810 6 Cl :px -0.0000 0.2112 0.5676 0.7326 3.7370 7 Cl :px -0.0000 0.3308 0.5616 0.6431 4.9736 8 Cl :dxz -0.0000 0.5849 -0.0719 -0.1472 0.0038 9 Cl :dxz 0.0000 -0.4826 0.1659 0.4384 -0.0211 10 Cl :fxxx -0.2041 -0.0992 0.1116 0.2016 1.0590 11 Cl :fxyy 0.6124 -0.0992 0.1116 0.2016 1.0590 12 Cl :fxzz -0.0000 0.5454 -0.1541 -0.1226 1.0702 Molecular orbitals for symmetry species 3 (B2 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 H :py -0.0000 -0.0024 0.0026 0.0417 -0.0860 0.0193 0.0250 2 H :py -0.0000 -0.0195 -0.0589 -0.5141 1.0509 -0.0531 0.0976 3 H :dyz -0.0000 -0.0029 -0.0006 -0.0008 -0.0141 0.0052 0.1041 4 Cl :py -1.0057 0.0099 1.2842 -0.1541 0.1315 3.8622 -0.0419 5 Cl :py -0.0172 -0.9411 5.0529 -0.5397 0.4295 12.1932 -0.1542 6 Cl :py 0.0084 -0.0149 -1.7995 0.2162 -0.1828 -5.9644 0.0625 7 Cl :py 0.0083 -0.0434 -3.3665 0.4990 -0.5442 -5.3774 0.0356 8 Cl :dyz 0.0005 0.0024 0.0052 0.1370 0.1355 0.0054 -1.1015 9 Cl :dyz -0.0003 0.0088 0.0375 0.6389 0.6890 -0.0165 0.8425 10 Cl :fxxy 0.0013 -0.0007 -0.2015 0.0233 -0.0223 -0.7084 -0.0595 11 Cl :fyyy 0.0013 -0.0007 -0.2015 0.0233 -0.0223 -0.7084 -0.0595 12 Cl :fyzz 0.0012 -0.0053 -0.1993 0.0192 0.0016 -0.7108 0.2832 Orbital 8 9 10 11 12 1 H :py 0.0000 0.0610 0.9472 -0.8728 0.1056 2 H :py -0.0000 -0.3461 -0.4032 0.7911 -0.0631 3 H :dyz -0.0000 0.2478 0.6511 0.8229 -0.0492 4 Cl :py 0.0000 -0.1470 -0.3626 -0.5184 -2.9647 5 Cl :py 0.0000 -0.5269 -1.1732 -1.9472 -12.2810 6 Cl :py -0.0000 0.2112 0.5676 0.7326 3.7370 7 Cl :py -0.0000 0.3308 0.5616 0.6431 4.9736 8 Cl :dyz 0.0000 0.5849 -0.0719 -0.1472 0.0038 9 Cl :dyz -0.0000 -0.4826 0.1659 0.4384 -0.0211 10 Cl :fxxy 0.6124 -0.0992 0.1116 0.2016 1.0590 11 Cl :fyyy -0.2041 -0.0992 0.1116 0.2016 1.0590 12 Cl :fyzz 0.0000 0.5454 -0.1541 -0.1226 1.0702 Molecular orbitals for symmetry species 4 (A2 ) ------------------------------------------------ Orbital 1 2 3 4 1 H :dxy 0.0097 0.0458 -0.1319 0.9943 2 Cl :dxy 0.1641 -1.2326 -0.0473 0.0889 3 Cl :dxy 0.8927 0.8641 0.0476 -0.1242 4 Cl :fxyz -0.0054 -0.0264 0.9825 0.1949 Total CPU time used in SIRIUS : 0.15 seconds Total wall time used in SIRIUS : 0.04 seconds Date and time (Linux) : Thu Jan 16 08:43:04 2020 Host name : nazare094.cluster NOTE: 1 informational messages have been issued. Check output, result, and error files for "INFO". .---------------------------------------. | End of Wave Function Section (SIRIUS) | `---------------------------------------' .------------------------------------------. | Starting in Coupled Cluster Section (CC) | `------------------------------------------' ******************************************************************************* ******************************************************************************* * * * * * START OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* I am freezing! Freezing HF-orbital 1 of symmetry 1 and with orbital energy -104.8608 Freezing HF-orbital 2 of symmetry 1 and with orbital energy -10.5793 Freezing HF-orbital 3 of symmetry 1 and with orbital energy -8.0459 Freezing HF-orbital 27 of symmetry 2 and with orbital energy -8.0442 Freezing HF-orbital 39 of symmetry 3 and with orbital energy -8.0442 In total frozen-core per symmetry-class: 3 1 1 0 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 62 Number of t2 amplitudes : 4429 Total number of amplitudes in ccsd : 4491 Iter. 1: Coupled cluster MP2 energy : -460.2750326050344256 Iter. 1: Coupled cluster CC2 energy : -460.2750054013625345 Iter. 2: Coupled cluster CC2 energy : -460.2758779268054923 Iter. 3: Coupled cluster CC2 energy : -460.2759876449252943 Iter. 4: Coupled cluster CC2 energy : -460.2759844698575193 Iter. 5: Coupled cluster CC2 energy : -460.2759838681091651 Iter. 6: Coupled cluster CC2 energy : -460.2759842582387364 Iter. 7: Coupled cluster CC2 energy : -460.2759842755790487 Iter. 8: Coupled cluster CC2 energy : -460.2759842719096355 CC2 energy converged to within 0.10D-07 is -460.275984271910 Final 2-norm of the CC vector function: 1.05364832D-06 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -460.0672259617 Total MP2 energy: -460.2750326050 Total CC2 energy: -460.2759842719 +--------------------------------------------+ ! Calculating singlet intermediates for CCLR ! +--------------------------------------------+ E-intermediates calculated Fock-intermediate calculated ******************************************************************* * * *---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------* * * *---------- CALCULATION OF EXCITATION ENERGIES >---------* * * ******************************************************************* +--------------------------+ ! CC2 Excitation Energies ! +--------------------------+ -------------------------- Symmetry class Nr.: 1 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 4491 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 22 Start vector guessed from diagonal ... selected element no. 23 Start vector guessed from diagonal ... selected element no. 53 SYMMETRY CLASS NR. 1 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3815057503 10.3812995510 2 0.5998126861 16.3217334555 3 0.6030710318 16.4103975523 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -459.894478521564508 @@ 1 2 -459.676171585807879 @@ 1 3 -459.672913240105572 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.3813 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.0916 % Double Excitation Contribution : 2.9084 % ||T1||/||T2|| : 5.7778 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 22 | | 0.959402 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 2 | 22 22 | 253 | -0.058777 | | 1 1 1 1 | 3 1 2 2 | 24 22 | 298 | -0.038661 | | 1 1 1 1 | 6 1 2 2 | 27 22 | 373 | -0.041931 | | 2 1 2 1 | 2 1 1 1 | 44 1 | 947 | 0.037173 | | 3 1 3 1 | 2 1 1 1 | 54 1 | 1432 | 0.037173 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9643 Printed all single excitations greater than 0.197070 Printed all double excitations greater than 0.034108 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.3217 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.5164 % Double Excitation Contribution : 2.4836 % ||T1||/||T2|| : 6.2661 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 43 | | -0.688220 | | 3 3 | 1 1 | 53 | | 0.688232 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 1 1 2 | 43 22 | 925 | 0.035041 | | 3 1 3 1 | 1 1 1 2 | 53 22 | 1400 | -0.035038 | | 2 2 2 2 | 1 1 1 1 | 43 43 | 946 | 0.041198 | | 3 3 3 3 | 1 1 1 1 | 53 53 | 1431 | -0.041201 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9763 Printed all single excitations greater than 0.197501 Printed all double excitations greater than 0.031519 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.4104 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.7439 % Double Excitation Contribution : 3.2561 % ||T1||/||T2|| : 5.4508 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 2 | 23 | | 0.873751 | | 1 1 | 3 2 | 24 | | 0.248807 | | 2 2 | 2 1 | 44 | | -0.219857 | | 3 3 | 2 1 | 54 | | -0.219860 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 2 2 1 | 23 2 | 255 | 0.041096 | | 1 1 1 1 | 2 1 2 2 | 23 22 | 275 | -0.064354 | | 1 1 1 1 | 6 1 2 2 | 27 22 | 373 | -0.038380 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9640 Printed all single excitations greater than 0.196717 Printed all double excitations greater than 0.036089 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 8920 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 22 Start vector guessed from diagonal ... selected element no. 23 Start vector guessed from diagonal ... selected element no. 53 SYMMETRY CLASS NR. 1 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2309592320 6.2847203983 2 0.5494832007 14.9521984924 3 0.5521314257 15.0242603599 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -460.045025039926941 @@ 1 2 -459.726501071164989 @@ 1 3 -459.723852846180932 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.2847 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.5079 % Double Excitation Contribution (+/-): 0.1312 % / 0.3609 % ||T1||/||T2|| : 14.2197 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 22 | | 0.947641 | | 1 1 | 2 2 | 23 | | 0.249103 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 1 | 22 1 | (-) 232 | 0.015820 | | 1 1 1 1 | 2 1 2 1 | 23 1 | (-) 254 | 0.016787 | | 2 1 2 1 | 2 1 1 1 | 44 1 | (-) 947 | 0.015783 | | 3 1 3 1 | 2 1 1 1 | 54 1 | (-) 1432 | 0.015783 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9804 Printed all single excitations greater than 0.199507 Printed all double excitations greater than 0.014030 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.9522 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3549 % Double Excitation Contribution (+/-): 0.2144 % / 0.4307 % ||T1||/||T2|| : 12.4104 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 2 | 23 | | 0.340492 | | 2 2 | 1 1 | 43 | | 0.620340 | | 3 3 | 1 1 | 53 | | 0.620379 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 1 1 2 | 43 22 | (-) 925 | 0.020988 | | 3 1 3 1 | 1 1 1 2 | 53 22 | (-) 1400 | 0.020999 | | 3 2 3 2 | 1 1 1 1 | 53 43 | (+) 1421 | -0.022042 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9418 Printed all single excitations greater than 0.199354 Printed all double excitations greater than 0.016063 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.0243 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3453 % Double Excitation Contribution (+/-): 0.1981 % / 0.4566 % ||T1||/||T2|| : 12.3187 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 22 | | -0.204217 | | 1 1 | 2 2 | 23 | | 0.867614 | | 2 2 | 1 1 | 43 | | -0.253626 | | 3 3 | 1 1 | 53 | | -0.253640 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 2 2 1 | 22 2 | (-) 233 | 0.018911 | | 2 1 2 1 | 1 2 1 2 | 43 23 | (-) 926 | -0.017444 | | 3 1 3 1 | 1 2 1 2 | 53 23 | (-) 1401 | -0.017445 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9613 Printed all single excitations greater than 0.199344 Printed all double excitations greater than 0.016182 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 4095 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 21 Start vector guessed from diagonal ... selected element no. 22 Start vector guessed from diagonal ... selected element no. 23 SYMMETRY CLASS NR. 2 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2061766215 5.6103512618 2 0.4801782886 13.0663159001 3 0.5492615587 14.9461673042 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -460.069807650444602 @@ 2 2 -459.795805983319269 @@ 2 3 -459.726722713258994 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.6104 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.7676 % Double Excitation Contribution : 4.2324 % ||T1||/||T2|| : 4.7568 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 21 | | 0.957782 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 8 1 2 | 2 29 | 1262 | -0.113336 | | 2 1 1 1 | 3 8 1 2 | 3 29 | 1263 | -0.045506 | | 1 1 2 1 | 3 8 1 2 | 23 29 | 1283 | -0.045173 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9666 Printed all single excitations greater than 0.195722 Printed all double excitations greater than 0.041146 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.0663 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.6196 % Double Excitation Contribution : 4.3804 % ||T1||/||T2|| : 4.6722 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 2 1 | 22 | | 0.941712 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 9 9 2 2 | 19 30 | 1324 | -0.106746 | | 2 1 1 1 | 5 10 1 2 | 5 31 | 1355 | -0.053113 | | 1 1 2 1 | 20 9 1 2 | 40 30 | 1345 | -0.072803 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9520 Printed all single excitations greater than 0.195571 Printed all double excitations greater than 0.041859 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.9462 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.7676 % Double Excitation Contribution : 3.2324 % ||T1||/||T2|| : 5.4715 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 | 23 | | 0.964393 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 8 1 2 | 2 29 | 1262 | -0.037367 | | 2 1 1 1 | 2 11 2 2 | 12 32 | 1407 | -0.067957 | | 2 1 1 1 | 6 13 1 2 | 6 34 | 1491 | 0.037039 | | 1 1 2 1 | 2 11 1 2 | 22 32 | 1417 | -0.048578 | | 1 3 2 3 | 5 5 1 1 | 25 57 | 2545 | -0.037039 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9701 Printed all single excitations greater than 0.196741 Printed all double excitations greater than 0.035958 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 8145 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 21 Start vector guessed from diagonal ... selected element no. 22 Start vector guessed from diagonal ... selected element no. 23 SYMMETRY CLASS NR. 2 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1850721541 5.0360694929 2 0.4629798585 12.5983228112 3 0.5321881550 14.4815763590 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -460.090912117769221 @@ 2 2 -459.813004413407100 @@ 2 3 -459.743796116862541 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.0361 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9445 % Double Excitation Contribution (+/-): 0.2084 % / 0.8471 % ||T1||/||T2|| : 9.6819 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 21 | | 0.965993 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 8 1 2 | 2 29 | (-) 1262 | 0.047137 | | 2 1 1 1 | 3 8 1 2 | 3 29 | (-) 1263 | 0.021302 | | 1 1 2 1 | 3 8 1 2 | 23 29 | (-) 1283 | 0.025508 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9677 Printed all single excitations greater than 0.198942 Printed all double excitations greater than 0.020548 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.5983 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7003 % Double Excitation Contribution (+/-): 0.3956 % / 0.9041 % ||T1||/||T2|| : 8.7145 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 2 1 | 22 | | 0.922969 | | 1 2 | 3 1 | 23 | | 0.279931 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 9 9 2 2 | 19 30 | (+) 1324 | -0.042407 | | 2 1 1 1 | 9 9 2 2 | 19 30 | (-) 1324 | 0.048891 | | 2 1 1 1 | 5 10 1 2 | 5 31 | (-) 1355 | 0.025250 | | 1 1 2 1 | 20 9 1 2 | 40 30 | (-) 1345 | 0.026276 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9673 Printed all single excitations greater than 0.198696 Printed all double excitations greater than 0.022801 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.4816 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9619 % Double Excitation Contribution (+/-): 0.3006 % / 0.7375 % ||T1||/||T2|| : 9.7639 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 2 1 | 22 | | -0.254817 | | 1 2 | 3 1 | 23 | | 0.950252 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 8 1 2 | 2 29 | (-) 1262 | 0.022261 | | 2 1 1 1 | 9 9 2 2 | 19 30 | (+) 1324 | 0.025004 | | 2 1 1 1 | 9 9 2 2 | 19 30 | (-) 1324 | -0.021276 | | 2 1 1 1 | 2 11 2 2 | 12 32 | (-) 1407 | 0.025846 | | 1 1 2 1 | 2 11 1 2 | 22 32 | (-) 1417 | 0.023658 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9852 Printed all single excitations greater than 0.198959 Printed all double excitations greater than 0.020377 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 4095 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 25 Start vector guessed from diagonal ... selected element no. 26 Start vector guessed from diagonal ... selected element no. 27 SYMMETRY CLASS NR. 3 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2061766215 5.6103512618 2 0.4801782886 13.0663159001 3 0.5492615587 14.9461673042 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -460.069807650444602 @@ 3 2 -459.795805983319269 @@ 3 3 -459.726722713258994 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.6104 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.7676 % Double Excitation Contribution : 4.2324 % ||T1||/||T2|| : 4.7568 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 25 | | 0.957782 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 14 2 2 | 11 35 | 1541 | -0.045173 | | 1 1 3 1 | 1 13 1 2 | 25 34 | 1510 | -0.113336 | | 1 1 3 1 | 2 13 1 2 | 26 34 | 1511 | -0.045506 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9666 Printed all single excitations greater than 0.195722 Printed all double excitations greater than 0.041146 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.0663 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.6196 % Double Excitation Contribution : 4.3804 % ||T1||/||T2|| : 4.6722 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 2 1 | 26 | | 0.941712 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 8 15 2 2 | 18 36 | 1593 | -0.053113 | | 1 1 3 1 | 18 14 1 2 | 42 35 | 1572 | -0.106746 | | 1 1 3 1 | 4 15 1 2 | 28 36 | 1603 | -0.072803 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9520 Printed all single excitations greater than 0.195571 Printed all double excitations greater than 0.041859 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.9462 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.7676 % Double Excitation Contribution : 3.2324 % ||T1||/||T2|| : 5.4715 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 | 27 | | 0.964393 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 4 7 1 2 | 28 28 | 1243 | -0.037039 | | 1 1 3 1 | 1 13 1 2 | 25 34 | 1510 | -0.037367 | | 1 1 3 1 | 11 16 1 2 | 35 37 | 1655 | -0.048578 | | 1 1 3 1 | 21 16 1 2 | 45 37 | 1665 | -0.067957 | | 1 1 3 1 | 5 18 1 2 | 29 39 | 1739 | -0.037039 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9701 Printed all single excitations greater than 0.196741 Printed all double excitations greater than 0.035958 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 8145 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 25 Start vector guessed from diagonal ... selected element no. 26 Start vector guessed from diagonal ... selected element no. 27 SYMMETRY CLASS NR. 3 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1850721541 5.0360694929 2 0.4629798585 12.5983228112 3 0.5321881550 14.4815763590 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -460.090912117769221 @@ 3 2 -459.813004413407100 @@ 3 3 -459.743796116862541 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.0361 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9445 % Double Excitation Contribution (+/-): 0.2084 % / 0.8471 % ||T1||/||T2|| : 9.6819 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 25 | | 0.965993 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 14 2 2 | 11 35 | (-) 1541 | 0.025508 | | 1 1 3 1 | 1 13 1 2 | 25 34 | (-) 1510 | 0.047137 | | 1 1 3 1 | 2 13 1 2 | 26 34 | (-) 1511 | 0.021302 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9677 Printed all single excitations greater than 0.198942 Printed all double excitations greater than 0.020548 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.5983 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7003 % Double Excitation Contribution (+/-): 0.3956 % / 0.9041 % ||T1||/||T2|| : 8.7145 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 2 1 | 26 | | 0.922969 | | 1 3 | 3 1 | 27 | | 0.279931 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 8 15 2 2 | 18 36 | (-) 1593 | 0.025250 | | 1 1 3 1 | 18 14 1 2 | 42 35 | (+) 1572 | -0.042407 | | 1 1 3 1 | 18 14 1 2 | 42 35 | (-) 1572 | 0.048891 | | 1 1 3 1 | 4 15 1 2 | 28 36 | (-) 1603 | 0.026276 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9673 Printed all single excitations greater than 0.198696 Printed all double excitations greater than 0.022801 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.4816 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9619 % Double Excitation Contribution (+/-): 0.3006 % / 0.7375 % ||T1||/||T2|| : 9.7639 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 2 1 | 26 | | -0.254817 | | 1 3 | 3 1 | 27 | | 0.950252 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 1 13 1 2 | 25 34 | (-) 1510 | 0.022261 | | 1 1 3 1 | 18 14 1 2 | 42 35 | (+) 1572 | 0.025004 | | 1 1 3 1 | 18 14 1 2 | 42 35 | (-) 1572 | -0.021276 | | 1 1 3 1 | 11 16 1 2 | 35 37 | (-) 1655 | 0.023658 | | 1 1 3 1 | 21 16 1 2 | 45 37 | (-) 1665 | 0.025846 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9852 Printed all single excitations greater than 0.198959 Printed all double excitations greater than 0.020377 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 3789 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 9 Start vector guessed from diagonal ... selected element no. 19 Start vector guessed from diagonal ... selected element no. 10 SYMMETRY CLASS NR. 4 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5998124036 16.3217257692 2 0.6014923852 16.3674403920 3 0.6520796769 17.7439906231 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -459.676171868276924 @@ 4 2 -459.674491886746182 @@ 4 3 -459.623904595028819 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.3217 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.1112 % Double Excitation Contribution : 2.8888 % ||T1||/||T2|| : 5.7980 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 19 | | 0.686781 | | 3 2 | 1 1 | 9 | | 0.686807 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 3 20 2 1 | 7 20 | 2564 | -0.044403 | | 3 1 2 1 | 6 19 1 1 | 14 19 | 2543 | -0.034974 | | 3 1 2 1 | 9 20 1 1 | 17 20 | 2574 | -0.037825 | | 3 1 2 1 | 10 20 1 2 | 18 41 | 3163 | -0.034970 | | 3 1 2 1 | 3 21 1 2 | 11 42 | 3184 | -0.037824 | | 2 1 3 1 | 3 21 1 2 | 21 42 | 3194 | -0.044402 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9760 Printed all single excitations greater than 0.197090 Printed all double excitations greater than 0.033993 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.3674 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.2273 % Double Excitation Contribution : 2.7727 % ||T1||/||T2|| : 5.9216 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 19 | | 0.681149 | | 3 2 | 1 1 | 9 | | -0.681128 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 3 20 2 1 | 7 20 | 2564 | 0.035594 | | 3 1 2 1 | 6 19 1 1 | 14 19 | 2543 | 0.035023 | | 3 1 2 1 | 9 20 1 1 | 17 20 | 2574 | 0.035594 | | 3 1 2 1 | 10 20 1 2 | 18 41 | 3163 | -0.035022 | | 3 1 2 1 | 3 21 1 2 | 11 42 | 3184 | -0.035596 | | 2 1 3 1 | 3 21 1 2 | 21 42 | 3194 | -0.035596 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9672 Printed all single excitations greater than 0.197208 Printed all double excitations greater than 0.033303 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.7440 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.2879 % Double Excitation Contribution : 2.7121 % ||T1||/||T2|| : 5.9893 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 2 1 | 20 | | -0.678422 | | 3 2 | 2 1 | 10 | | 0.678389 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | 0.009758 | | 3 2 1 1 | 2 1 2 1 | 12 1 | 12 | -0.007382 | | 3 2 1 1 | 1 2 1 1 | 1 2 | 46 | -0.009758 | | 3 2 1 1 | 2 2 2 1 | 12 2 | 57 | 0.011045 | | 3 2 1 1 | 1 2 1 2 | 1 12 | 496 | 0.007382 | | 3 2 1 1 | 2 2 1 2 | 2 12 | 497 | -0.011048 | | 4 2 2 1 | 1 2 1 1 | 21 2 | 66 | -0.008736 | | 4 2 2 1 | 2 2 1 1 | 22 2 | 67 | -0.010899 | | 4 2 2 1 | 1 3 1 2 | 21 13 | 561 | 0.010578 | | 1 2 3 1 | 1 2 1 1 | 25 2 | 70 | 0.031440 | | 1 2 3 1 | 2 2 1 1 | 26 2 | 71 | 0.013965 | | 1 2 3 1 | 8 2 1 1 | 32 2 | 77 | -0.006669 | | 1 2 3 1 | 18 2 1 1 | 42 2 | 87 | -0.031440 | | 1 2 3 1 | 19 2 1 1 | 43 2 | 88 | 0.006669 | | 1 2 3 1 | 9 2 1 2 | 33 12 | 528 | 0.013305 | | 1 2 3 1 | 20 2 1 2 | 44 12 | 539 | 0.013305 | | 3 1 1 2 | 2 1 1 1 | 2 21 | 902 | 0.031442 | | 3 1 1 2 | 2 2 1 1 | 2 22 | 947 | -0.006670 | | 3 1 1 2 | 2 3 2 1 | 12 23 | 1002 | -0.013305 | | 3 1 1 2 | 2 5 1 1 | 2 25 | 1082 | 0.008736 | | 3 1 1 2 | 3 5 2 1 | 13 25 | 1093 | -0.010578 | | 3 1 1 2 | 2 6 1 1 | 2 26 | 1127 | 0.010900 | | 3 1 1 2 | 2 9 1 1 | 2 29 | 1262 | 0.031442 | | 3 1 1 2 | 2 10 1 1 | 2 30 | 1307 | -0.013966 | | 3 1 1 2 | 2 16 1 1 | 2 36 | 1577 | -0.006670 | | 3 1 1 2 | 2 17 2 1 | 12 37 | 1632 | 0.013306 | | 4 1 2 2 | 1 1 1 1 | 21 21 | 921 | -0.022876 | | 4 1 2 2 | 4 1 1 1 | 24 21 | 924 | 0.008443 | | 4 1 2 2 | 1 9 1 1 | 21 29 | 1281 | -0.022876 | | 4 1 2 2 | 4 9 1 1 | 24 29 | 1284 | 0.008443 | | 4 1 2 2 | 1 10 1 1 | 21 30 | 1326 | 0.006938 | | 1 1 3 2 | 7 1 1 1 | 31 21 | 931 | -0.006740 | | 1 1 3 2 | 1 5 1 1 | 25 25 | 1105 | -0.022877 | | 1 1 3 2 | 2 5 1 1 | 26 25 | 1106 | -0.006938 | | 1 1 3 2 | 18 5 1 1 | 42 25 | 1122 | 0.022877 | | 1 1 3 2 | 1 8 1 1 | 25 28 | 1240 | 0.008443 | | 1 1 3 2 | 18 8 1 1 | 42 28 | 1257 | -0.008443 | | 1 1 3 2 | 7 9 1 1 | 31 29 | 1291 | -0.006740 | | 1 1 3 2 | 1 15 1 1 | 25 35 | 1555 | -0.006740 | | 1 1 3 2 | 18 15 1 1 | 42 35 | 1572 | 0.006740 | | 4 1 1 1 | 2 16 2 1 | 6 16 | 2451 | 0.007671 | | 4 1 1 1 | 3 20 2 1 | 7 20 | 2564 | 0.009728 | | 4 1 1 1 | 1 21 1 1 | 1 21 | 2586 | 0.008662 | | 4 1 1 1 | 3 21 1 1 | 3 21 | 2588 | 0.017365 | | 4 1 1 1 | 4 21 1 1 | 4 21 | 2589 | 0.009344 | | 4 1 1 1 | 4 1 1 2 | 4 22 | 2617 | 0.007670 | | 4 1 1 1 | 1 3 1 2 | 1 24 | 2670 | -0.010379 | | 4 1 1 1 | 1 4 1 2 | 1 25 | 2698 | 0.010962 | | 4 1 1 1 | 2 4 1 2 | 2 25 | 2699 | 0.010539 | | 3 1 2 1 | 8 2 1 1 | 16 2 | 2069 | 0.017365 | | 3 1 2 1 | 8 19 1 1 | 16 19 | 2545 | 0.007558 | | 3 1 2 1 | 9 20 1 1 | 17 20 | 2574 | 0.009728 | | 3 1 2 1 | 5 1 1 2 | 13 22 | 2626 | -0.023981 | | 3 1 2 1 | 6 1 1 2 | 14 22 | 2627 | -0.009767 | | 3 1 2 1 | 8 1 1 2 | 16 22 | 2629 | 0.008224 | | 3 1 2 1 | 10 1 1 2 | 18 22 | 2631 | 0.010902 | | 3 1 2 1 | 9 6 1 2 | 17 27 | 2770 | -0.007478 | | 3 1 2 1 | 5 8 1 2 | 13 29 | 2822 | -0.007091 | | 3 1 2 1 | 6 8 1 2 | 14 29 | 2823 | 0.008416 | | 3 1 2 1 | 2 10 1 2 | 10 31 | 2875 | 0.010902 | | 3 1 2 1 | 3 21 1 2 | 11 42 | 3184 | -0.009725 | | 2 1 3 1 | 8 2 1 1 | 26 2 | 2079 | -0.017365 | | 2 1 3 1 | 6 15 1 1 | 24 15 | 2441 | -0.007670 | | 2 1 3 1 | 9 20 1 1 | 27 20 | 2584 | -0.008085 | | 2 1 3 1 | 2 21 1 1 | 20 21 | 2605 | -0.027382 | | 2 1 3 1 | 3 21 1 1 | 21 21 | 2606 | -0.016004 | | 2 1 3 1 | 5 21 1 1 | 23 21 | 2608 | 0.011157 | | 2 1 3 1 | 8 21 1 1 | 26 21 | 2611 | 0.007400 | | 2 1 3 1 | 1 1 1 2 | 19 22 | 2632 | 0.007147 | | 2 1 3 1 | 5 1 1 2 | 23 22 | 2636 | -0.014860 | | 2 1 3 1 | 6 1 1 2 | 24 22 | 2637 | -0.009767 | | 2 1 3 1 | 8 1 1 2 | 26 22 | 2639 | 0.007356 | | 2 1 3 1 | 10 1 1 2 | 28 22 | 2641 | -0.010902 | | 2 1 3 1 | 8 2 1 2 | 26 23 | 2667 | 0.030368 | | 2 1 3 1 | 9 2 1 2 | 27 23 | 2668 | 0.014924 | | 2 1 3 1 | 1 3 1 2 | 19 24 | 2688 | 0.009803 | | 2 1 3 1 | 2 3 1 2 | 20 24 | 2689 | 0.007168 | | 2 1 3 1 | 2 10 1 2 | 20 31 | 2885 | -0.010902 | | 2 1 3 1 | 5 11 1 2 | 23 32 | 2916 | 0.006715 | | 2 1 3 1 | 9 11 1 2 | 27 32 | 2920 | -0.007921 | | 2 1 3 1 | 8 12 1 2 | 26 33 | 2947 | 0.009734 | | 2 1 3 1 | 2 20 1 2 | 20 41 | 3165 | -0.007557 | | 2 1 3 1 | 3 21 1 2 | 21 42 | 3194 | -0.009725 | | 4 2 1 2 | 3 1 1 1 | 3 43 | 3204 | 0.008085 | | 4 2 1 2 | 1 1 2 1 | 5 43 | 3206 | -0.008663 | | 4 2 1 2 | 3 1 2 1 | 7 43 | 3208 | 0.017366 | | 4 2 1 2 | 4 1 2 1 | 8 43 | 3209 | -0.009345 | | 4 2 1 2 | 2 2 1 1 | 2 44 | 3231 | -0.007400 | | 4 2 1 2 | 4 2 2 1 | 8 44 | 3237 | 0.007671 | | 4 2 1 2 | 2 3 1 1 | 2 45 | 3259 | -0.008224 | | 4 2 1 2 | 4 3 1 1 | 4 45 | 3261 | -0.010902 | | 4 2 1 2 | 1 3 2 1 | 5 45 | 3262 | -0.007147 | | 4 2 1 2 | 2 4 1 1 | 2 46 | 3287 | -0.030368 | | 4 2 1 2 | 3 4 1 1 | 3 46 | 3288 | -0.014925 | | 4 2 1 2 | 1 4 2 1 | 5 46 | 3290 | 0.010380 | | 4 2 1 2 | 1 5 2 1 | 5 47 | 3318 | -0.009804 | | 4 2 1 2 | 2 5 2 1 | 6 47 | 3319 | -0.007169 | | 4 2 1 2 | 3 9 2 1 | 7 51 | 3432 | 0.007092 | | 4 2 1 2 | 4 9 2 1 | 8 51 | 3433 | -0.008416 | | 3 2 2 2 | 9 2 1 1 | 17 44 | 3246 | 0.014862 | | 3 2 2 2 | 10 2 1 1 | 18 44 | 3247 | 0.009767 | | 2 2 3 2 | 6 1 1 1 | 24 43 | 3225 | 0.027387 | | 2 2 3 2 | 7 1 1 1 | 25 43 | 3226 | 0.016005 | | 2 2 3 2 | 9 1 1 1 | 27 43 | 3228 | -0.011157 | | 2 2 3 2 | 2 2 1 1 | 20 44 | 3249 | -0.007356 | | 2 2 3 2 | 4 2 1 1 | 22 44 | 3251 | 0.010902 | | 2 2 3 2 | 9 2 1 1 | 27 44 | 3256 | 0.023982 | | 2 2 3 2 | 10 2 1 1 | 28 44 | 3257 | 0.009767 | | 2 2 3 2 | 5 4 1 1 | 23 46 | 3308 | -0.010964 | | 2 2 3 2 | 6 4 1 1 | 24 46 | 3309 | -0.010539 | | 2 2 3 2 | 3 7 1 1 | 21 49 | 3390 | 0.007478 | | 4 3 1 3 | 3 3 1 1 | 3 55 | 3540 | 0.007921 | | 3 3 2 3 | 6 1 1 1 | 14 53 | 3495 | 0.010902 | | 2 3 3 3 | 6 1 1 1 | 24 53 | 3505 | -0.010902 | | 2 3 3 3 | 9 2 1 1 | 27 54 | 3536 | -0.006715 | | 2 3 3 3 | 2 3 1 1 | 20 55 | 3557 | -0.009734 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9703 Printed all single excitations greater than 0.197269 Printed all double excitations greater than 0.006587 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 7550 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 9 Start vector guessed from diagonal ... selected element no. 19 Start vector guessed from diagonal ... selected element no. 10 SYMMETRY CLASS NR. 4 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5790208050 15.7559575916 2 0.6035177710 16.4225539433 3 0.6249134569 17.0047601750 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -459.696963466865100 @@ 4 2 -459.672466500944950 @@ 4 3 -459.651070814962452 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.7560 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2170 % Double Excitation Contribution (+/-): 0.2133 % / 0.5697 % ||T1||/||T2|| : 11.2570 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 19 | | 0.684752 | | 3 2 | 1 1 | 9 | | 0.684758 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 2 1 | 12 1 | (-) 12 | -0.009591 | | 3 2 1 1 | 1 2 2 1 | 11 2 | (-) 56 | 0.003832 | | 3 2 1 1 | 2 1 1 2 | 2 11 | (+) 452 | -0.005417 | | 3 2 1 1 | 2 1 1 2 | 2 11 | (-) 452 | -0.003832 | | 3 2 1 1 | 1 2 1 2 | 1 12 | (+) 496 | 0.005417 | | 3 2 1 1 | 1 2 1 2 | 1 12 | (-) 496 | 0.009590 | | 4 2 2 1 | 1 1 1 1 | 21 1 | (-) 21 | 0.004448 | | 4 2 2 1 | 2 1 1 1 | 22 1 | (-) 22 | 0.004747 | | 4 2 2 1 | 3 2 1 2 | 23 12 | (-) 518 | 0.006835 | | 1 2 3 1 | 1 1 1 1 | 25 1 | (-) 25 | -0.011113 | | 1 2 3 1 | 2 1 1 1 | 26 1 | (-) 26 | -0.006320 | | 1 2 3 1 | 18 1 1 1 | 42 1 | (+) 42 | -0.007888 | | 1 2 3 1 | 18 1 1 1 | 42 1 | (-) 42 | 0.014164 | | 1 2 3 1 | 19 1 1 1 | 43 1 | (-) 43 | -0.004327 | | 3 1 1 2 | 1 1 1 1 | 1 21 | (+) 901 | -0.007888 | | 3 1 1 2 | 1 1 1 1 | 1 21 | (-) 901 | -0.014163 | | 3 1 1 2 | 1 2 1 1 | 1 22 | (-) 946 | 0.004328 | | 3 1 1 2 | 1 5 1 1 | 1 25 | (-) 1081 | -0.004449 | | 3 1 1 2 | 1 6 1 1 | 1 26 | (-) 1126 | -0.004747 | | 3 1 1 2 | 2 7 2 1 | 12 27 | (-) 1182 | -0.006835 | | 3 1 1 2 | 1 9 1 1 | 1 29 | (-) 1261 | -0.011113 | | 3 1 1 2 | 1 10 1 1 | 1 30 | (-) 1306 | 0.006319 | | 4 1 2 2 | 3 1 1 1 | 23 21 | (-) 923 | -0.006560 | | 4 1 2 2 | 1 9 1 1 | 21 29 | (+) 1281 | 0.003992 | | 4 1 2 2 | 2 9 1 1 | 22 29 | (+) 1282 | -0.006446 | | 4 1 2 2 | 3 9 1 1 | 23 29 | (+) 1283 | -0.012895 | | 4 1 2 2 | 3 9 1 1 | 23 29 | (-) 1283 | -0.009944 | | 4 1 2 2 | 4 9 1 1 | 24 29 | (+) 1284 | -0.005337 | | 1 1 3 2 | 1 7 1 1 | 25 27 | (-) 1195 | -0.009944 | | 1 1 3 2 | 18 7 1 1 | 42 27 | (-) 1212 | 0.006561 | | 1 1 3 2 | 2 9 1 1 | 26 29 | (-) 1286 | -0.004219 | | 1 1 3 2 | 1 10 1 1 | 25 30 | (-) 1330 | -0.004219 | | 4 1 1 1 | 3 20 2 1 | 7 20 | (-) 2564 | 0.016653 | | 4 1 1 1 | 2 4 1 2 | 2 25 | (-) 2699 | -0.004847 | | 4 1 1 1 | 3 6 2 2 | 7 27 | (-) 2760 | 0.004876 | | 4 1 1 1 | 1 20 1 2 | 1 41 | (+) 3146 | 0.006337 | | 4 1 1 1 | 1 20 1 2 | 1 41 | (-) 3146 | 0.008199 | | 4 1 1 1 | 4 20 1 2 | 4 41 | (+) 3149 | -0.004902 | | 4 1 1 1 | 4 20 1 2 | 4 41 | (-) 3149 | 0.003590 | | 3 1 2 1 | 6 19 1 1 | 14 19 | (+) 2543 | -0.013366 | | 3 1 2 1 | 6 19 1 1 | 14 19 | (-) 2543 | 0.017007 | | 3 1 2 1 | 8 19 1 1 | 16 19 | (+) 2545 | -0.007833 | | 3 1 2 1 | 8 19 1 1 | 16 19 | (-) 2545 | 0.007718 | | 3 1 2 1 | 9 19 1 1 | 17 19 | (+) 2546 | 0.006655 | | 3 1 2 1 | 9 19 1 1 | 17 19 | (-) 2546 | -0.009282 | | 3 1 2 1 | 2 20 1 1 | 10 20 | (-) 2567 | -0.005479 | | 3 1 2 1 | 4 20 1 1 | 12 20 | (-) 2569 | -0.004000 | | 3 1 2 1 | 9 20 1 1 | 17 20 | (-) 2574 | 0.013435 | | 3 1 2 1 | 10 20 1 2 | 18 41 | (+) 3163 | -0.013364 | | 3 1 2 1 | 10 20 1 2 | 18 41 | (-) 3163 | 0.017004 | | 3 1 2 1 | 3 21 1 2 | 11 42 | (-) 3184 | 0.013435 | | 3 1 2 1 | 6 21 1 2 | 14 42 | (-) 3187 | -0.005222 | | 3 1 2 1 | 8 21 1 2 | 16 42 | (-) 3189 | 0.004998 | | 2 1 3 1 | 3 18 1 1 | 21 18 | (-) 2522 | 0.007413 | | 2 1 3 1 | 4 18 1 1 | 22 18 | (+) 2523 | 0.003884 | | 2 1 3 1 | 5 18 1 1 | 23 18 | (+) 2524 | 0.006687 | | 2 1 3 1 | 5 18 1 1 | 23 18 | (-) 2524 | -0.006021 | | 2 1 3 1 | 6 18 1 1 | 24 18 | (+) 2525 | 0.004640 | | 2 1 3 1 | 6 18 1 1 | 24 18 | (-) 2525 | -0.003921 | | 2 1 3 1 | 7 18 1 1 | 25 18 | (+) 2526 | -0.006337 | | 2 1 3 1 | 7 18 1 1 | 25 18 | (-) 2526 | -0.008199 | | 2 1 3 1 | 10 18 1 1 | 28 18 | (+) 2529 | -0.004902 | | 2 1 3 1 | 10 18 1 1 | 28 18 | (-) 2529 | 0.003590 | | 2 1 3 1 | 2 20 1 1 | 20 20 | (+) 2577 | 0.008612 | | 2 1 3 1 | 2 20 1 1 | 20 20 | (-) 2577 | -0.005223 | | 2 1 3 1 | 4 20 1 1 | 22 20 | (-) 2579 | 0.004998 | | 2 1 3 1 | 2 21 1 1 | 20 21 | (-) 2605 | 0.007291 | | 2 1 3 1 | 3 21 1 1 | 21 21 | (+) 2606 | -0.006434 | | 2 1 3 1 | 4 21 1 1 | 22 21 | (+) 2607 | -0.005185 | | 2 1 3 1 | 8 2 1 2 | 26 23 | (+) 2667 | 0.006465 | | 2 1 3 1 | 8 2 1 2 | 26 23 | (-) 2667 | -0.008727 | | 2 1 3 1 | 9 2 1 2 | 27 23 | (+) 2668 | 0.005041 | | 2 1 3 1 | 9 2 1 2 | 27 23 | (-) 2668 | -0.005536 | | 2 1 3 1 | 2 3 1 2 | 20 24 | (-) 2689 | -0.003808 | | 2 1 3 1 | 7 5 1 2 | 25 26 | (-) 2750 | 0.003770 | | 2 1 3 1 | 7 19 1 2 | 25 40 | (-) 3142 | 0.007414 | | 2 1 3 1 | 8 19 1 2 | 26 40 | (+) 3143 | 0.003884 | | 2 1 3 1 | 9 19 1 2 | 27 40 | (+) 3144 | 0.006687 | | 2 1 3 1 | 9 19 1 2 | 27 40 | (-) 3144 | -0.006022 | | 2 1 3 1 | 10 19 1 2 | 28 40 | (+) 3145 | 0.004640 | | 2 1 3 1 | 10 19 1 2 | 28 40 | (-) 3145 | -0.003921 | | 2 1 3 1 | 2 20 1 2 | 20 41 | (+) 3165 | -0.007833 | | 2 1 3 1 | 2 20 1 2 | 20 41 | (-) 3165 | 0.007718 | | 2 1 3 1 | 3 20 1 2 | 21 41 | (+) 3166 | 0.006655 | | 2 1 3 1 | 3 20 1 2 | 21 41 | (-) 3166 | -0.009283 | | 2 1 3 1 | 3 21 1 2 | 21 42 | (-) 3194 | 0.016653 | | 2 1 3 1 | 6 21 1 2 | 24 42 | (-) 3197 | -0.005479 | | 2 1 3 1 | 8 21 1 2 | 26 42 | (-) 3199 | -0.004000 | | 4 2 1 2 | 2 4 1 1 | 2 46 | (+) 3287 | 0.006465 | | 4 2 1 2 | 2 4 1 1 | 2 46 | (-) 3287 | -0.008727 | | 4 2 1 2 | 3 4 1 1 | 3 46 | (+) 3288 | 0.005041 | | 4 2 1 2 | 3 4 1 1 | 3 46 | (-) 3288 | -0.005536 | | 4 2 1 2 | 2 5 2 1 | 6 47 | (-) 3319 | -0.003808 | | 4 2 1 2 | 1 7 1 1 | 1 49 | (+) 3370 | -0.008611 | | 4 2 1 2 | 1 7 1 1 | 1 49 | (-) 3370 | 0.004876 | | 3 2 2 2 | 3 7 1 1 | 11 49 | (-) 3380 | 0.003770 | | 2 2 3 2 | 6 1 1 1 | 24 43 | (-) 3225 | 0.007292 | | 2 2 3 2 | 7 1 1 1 | 25 43 | (+) 3226 | -0.006434 | | 2 2 3 2 | 8 1 1 1 | 26 43 | (+) 3227 | -0.005185 | | 2 2 3 2 | 6 4 1 1 | 24 46 | (-) 3309 | -0.004847 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9715 Printed all single excitations greater than 0.199215 Printed all double excitations greater than 0.003539 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.4226 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0924 % Double Excitation Contribution (+/-): 0.2223 % / 0.6853 % ||T1||/||T2|| : 10.4489 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 19 | | -0.689576 | | 3 2 | 1 1 | 9 | | 0.689576 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 3 20 2 1 | 7 20 | (-) 2564 | 0.021394 | | 2 1 3 1 | 3 21 1 2 | 21 42 | (-) 3194 | -0.021395 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9757 Printed all single excitations greater than 0.199090 Printed all double excitations greater than 0.019054 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.0048 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2711 % Double Excitation Contribution (+/-): 0.1968 % / 0.5321 % ||T1||/||T2|| : 11.6701 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 2 1 | 20 | | 0.678175 | | 3 2 | 2 1 | 10 | | 0.678088 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.004757 | | 3 2 1 1 | 2 1 2 1 | 12 1 | (-) 12 | 0.003714 | | 3 2 1 1 | 1 2 1 1 | 1 2 | (-) 46 | 0.004755 | | 3 2 1 1 | 2 2 2 1 | 12 2 | (-) 57 | -0.005474 | | 3 2 1 1 | 1 2 1 2 | 1 12 | (-) 496 | -0.003715 | | 3 2 1 1 | 2 2 1 2 | 2 12 | (-) 497 | 0.005477 | | 4 2 2 1 | 1 1 1 1 | 21 1 | (-) 21 | -0.004103 | | 4 2 2 1 | 1 2 1 1 | 21 2 | (-) 66 | 0.003993 | | 4 2 2 1 | 1 2 1 2 | 21 12 | (-) 516 | 0.008238 | | 4 2 2 1 | 1 3 1 2 | 21 13 | (-) 561 | 0.005322 | | 1 2 3 1 | 1 2 1 1 | 25 2 | (-) 70 | -0.008904 | | 1 2 3 1 | 2 2 1 1 | 26 2 | (-) 71 | -0.003598 | | 1 2 3 1 | 18 2 1 1 | 42 2 | (+) 87 | -0.006127 | | 1 2 3 1 | 18 2 1 1 | 42 2 | (-) 87 | 0.014686 | | 1 2 3 1 | 5 2 1 2 | 29 12 | (-) 524 | 0.003530 | | 1 2 3 1 | 20 2 1 2 | 44 12 | (-) 539 | -0.006098 | | 3 1 1 2 | 2 1 1 1 | 2 21 | (+) 902 | -0.006128 | | 3 1 1 2 | 2 1 1 1 | 2 21 | (-) 902 | -0.014688 | | 3 1 1 2 | 2 3 2 1 | 12 23 | (-) 1002 | 0.006097 | | 3 1 1 2 | 1 5 1 1 | 1 25 | (-) 1081 | 0.004098 | | 3 1 1 2 | 2 5 1 1 | 2 25 | (-) 1082 | -0.003991 | | 3 1 1 2 | 2 5 2 1 | 12 25 | (-) 1092 | -0.008246 | | 3 1 1 2 | 3 5 2 1 | 13 25 | (-) 1093 | -0.005323 | | 3 1 1 2 | 2 9 1 1 | 2 29 | (-) 1262 | -0.008906 | | 3 1 1 2 | 2 10 1 1 | 2 30 | (-) 1307 | 0.003599 | | 3 1 1 2 | 2 13 2 1 | 12 33 | (-) 1452 | -0.003531 | | 4 1 2 2 | 1 1 1 1 | 21 21 | (-) 921 | -0.005522 | | 4 1 2 2 | 1 9 1 1 | 21 29 | (+) 1281 | -0.010410 | | 4 1 2 2 | 1 9 1 1 | 21 29 | (-) 1281 | -0.011557 | | 4 1 2 2 | 3 9 1 1 | 23 29 | (+) 1283 | 0.003523 | | 4 1 2 2 | 4 9 1 1 | 24 29 | (+) 1284 | 0.004062 | | 4 1 2 2 | 4 9 1 1 | 24 29 | (-) 1284 | 0.004299 | | 4 1 2 2 | 1 10 1 1 | 21 30 | (-) 1326 | 0.003445 | | 1 1 3 2 | 9 1 1 1 | 33 21 | (-) 933 | -0.004373 | | 1 1 3 2 | 1 3 1 1 | 25 23 | (-) 1015 | 0.004212 | | 1 1 3 2 | 1 5 1 1 | 25 25 | (-) 1105 | -0.011561 | | 1 1 3 2 | 2 5 1 1 | 26 25 | (-) 1106 | -0.003446 | | 1 1 3 2 | 18 5 1 1 | 42 25 | (-) 1122 | 0.005526 | | 1 1 3 2 | 1 8 1 1 | 25 28 | (-) 1240 | 0.004296 | | 1 1 3 2 | 7 9 1 1 | 31 29 | (-) 1291 | -0.003439 | | 1 1 3 2 | 20 9 1 1 | 44 29 | (-) 1304 | 0.004213 | | 1 1 3 2 | 1 13 1 1 | 25 33 | (+) 1465 | 0.003420 | | 1 1 3 2 | 1 15 1 1 | 25 35 | (-) 1555 | -0.003439 | | 1 1 3 2 | 2 17 1 1 | 26 37 | (+) 1646 | -0.003888 | | 1 1 3 2 | 18 17 1 1 | 42 37 | (-) 1662 | -0.004374 | | 4 1 1 1 | 3 20 2 1 | 7 20 | (-) 2564 | -0.004394 | | 4 1 1 1 | 1 21 1 1 | 1 21 | (-) 2586 | -0.004159 | | 4 1 1 1 | 3 21 1 1 | 3 21 | (+) 2588 | -0.006703 | | 4 1 1 1 | 3 21 1 1 | 3 21 | (-) 2588 | -0.008622 | | 4 1 1 1 | 4 21 1 1 | 4 21 | (-) 2589 | -0.004599 | | 4 1 1 1 | 4 1 1 2 | 4 22 | (-) 2617 | -0.003823 | | 4 1 1 1 | 1 3 1 2 | 1 24 | (-) 2670 | 0.004783 | | 4 1 1 1 | 1 4 1 2 | 1 25 | (-) 2698 | -0.005298 | | 4 1 1 1 | 2 4 1 2 | 2 25 | (-) 2699 | -0.004076 | | 3 1 2 1 | 8 19 1 1 | 16 19 | (-) 2545 | -0.003671 | | 3 1 2 1 | 9 20 1 1 | 17 20 | (-) 2574 | -0.004054 | | 3 1 2 1 | 10 20 1 1 | 18 20 | (+) 2575 | 0.006005 | | 3 1 2 1 | 5 1 1 2 | 13 22 | (-) 2626 | 0.011887 | | 3 1 2 1 | 6 1 1 2 | 14 22 | (-) 2627 | 0.003762 | | 3 1 2 1 | 8 1 1 2 | 16 22 | (-) 2629 | -0.003524 | | 3 1 2 1 | 10 1 1 2 | 18 22 | (-) 2631 | -0.003973 | | 3 1 2 1 | 9 6 1 2 | 17 27 | (-) 2770 | 0.003793 | | 3 1 2 1 | 5 8 1 2 | 13 29 | (-) 2822 | 0.003415 | | 3 1 2 1 | 6 8 1 2 | 14 29 | (-) 2823 | -0.003498 | | 3 1 2 1 | 3 21 1 2 | 11 42 | (-) 3184 | -0.004051 | | 2 1 3 1 | 1 20 1 1 | 19 20 | (+) 2576 | -0.003530 | | 2 1 3 1 | 9 20 1 1 | 27 20 | (-) 2584 | 0.003875 | | 2 1 3 1 | 2 21 1 1 | 20 21 | (+) 2605 | -0.016037 | | 2 1 3 1 | 2 21 1 1 | 20 21 | (-) 2605 | 0.012582 | | 2 1 3 1 | 3 21 1 1 | 21 21 | (+) 2606 | -0.007511 | | 2 1 3 1 | 3 21 1 1 | 21 21 | (-) 2606 | 0.007476 | | 2 1 3 1 | 5 21 1 1 | 23 21 | (+) 2608 | 0.005706 | | 2 1 3 1 | 5 21 1 1 | 23 21 | (-) 2608 | -0.005240 | | 2 1 3 1 | 8 21 1 1 | 26 21 | (-) 2611 | -0.003624 | | 2 1 3 1 | 5 1 1 2 | 23 22 | (-) 2636 | 0.007044 | | 2 1 3 1 | 6 1 1 2 | 24 22 | (-) 2637 | 0.004320 | | 2 1 3 1 | 7 1 1 2 | 25 22 | (+) 2638 | -0.004019 | | 2 1 3 1 | 8 1 1 2 | 26 22 | (-) 2639 | -0.003556 | | 2 1 3 1 | 10 1 1 2 | 28 22 | (-) 2641 | 0.005450 | | 2 1 3 1 | 8 2 1 2 | 26 23 | (+) 2667 | 0.008948 | | 2 1 3 1 | 8 2 1 2 | 26 23 | (-) 2667 | -0.013927 | | 2 1 3 1 | 9 2 1 2 | 27 23 | (+) 2668 | 0.004655 | | 2 1 3 1 | 9 2 1 2 | 27 23 | (-) 2668 | -0.006853 | | 2 1 3 1 | 1 3 1 2 | 19 24 | (-) 2688 | -0.003540 | | 2 1 3 1 | 2 3 1 2 | 20 24 | (-) 2689 | -0.003433 | | 2 1 3 1 | 9 11 1 2 | 27 32 | (-) 2920 | 0.003852 | | 2 1 3 1 | 8 12 1 2 | 26 33 | (-) 2947 | -0.003634 | | 2 1 3 1 | 2 20 1 2 | 20 41 | (-) 3165 | -0.003668 | | 2 1 3 1 | 3 21 1 2 | 21 42 | (-) 3194 | -0.004392 | | 4 2 1 2 | 3 1 1 1 | 3 43 | (-) 3204 | 0.003875 | | 4 2 1 2 | 1 1 2 1 | 5 43 | (-) 3206 | -0.004158 | | 4 2 1 2 | 3 1 2 1 | 7 43 | (+) 3208 | 0.006705 | | 4 2 1 2 | 3 1 2 1 | 7 43 | (-) 3208 | 0.008623 | | 4 2 1 2 | 4 1 2 1 | 8 43 | (-) 3209 | -0.004600 | | 4 2 1 2 | 2 2 1 1 | 2 44 | (-) 3231 | -0.003625 | | 4 2 1 2 | 4 2 2 1 | 8 44 | (-) 3237 | 0.003824 | | 4 2 1 2 | 2 3 1 1 | 2 45 | (-) 3259 | -0.003525 | | 4 2 1 2 | 4 3 1 1 | 4 45 | (-) 3261 | -0.003974 | | 4 2 1 2 | 2 4 1 1 | 2 46 | (+) 3287 | 0.008950 | | 4 2 1 2 | 2 4 1 1 | 2 46 | (-) 3287 | -0.013929 | | 4 2 1 2 | 3 4 1 1 | 3 46 | (+) 3288 | 0.004656 | | 4 2 1 2 | 3 4 1 1 | 3 46 | (-) 3288 | -0.006854 | | 4 2 1 2 | 1 4 2 1 | 5 46 | (-) 3290 | 0.004784 | | 4 2 1 2 | 1 5 2 1 | 5 47 | (-) 3318 | -0.003540 | | 4 2 1 2 | 2 5 2 1 | 6 47 | (-) 3319 | -0.003433 | | 4 2 1 2 | 3 9 2 1 | 7 51 | (-) 3432 | 0.003417 | | 4 2 1 2 | 4 9 2 1 | 8 51 | (-) 3433 | -0.003499 | | 3 2 2 2 | 9 2 1 1 | 17 44 | (+) 3246 | -0.006005 | | 3 2 2 2 | 9 2 1 1 | 17 44 | (-) 3246 | 0.007042 | | 3 2 2 2 | 10 2 1 1 | 18 44 | (-) 3247 | 0.004319 | | 2 2 3 2 | 6 1 1 1 | 24 43 | (+) 3225 | -0.016048 | | 2 2 3 2 | 6 1 1 1 | 24 43 | (-) 3225 | 0.012588 | | 2 2 3 2 | 7 1 1 1 | 25 43 | (+) 3226 | -0.007513 | | 2 2 3 2 | 7 1 1 1 | 25 43 | (-) 3226 | 0.007477 | | 2 2 3 2 | 9 1 1 1 | 27 43 | (+) 3228 | 0.005703 | | 2 2 3 2 | 9 1 1 1 | 27 43 | (-) 3228 | -0.005239 | | 2 2 3 2 | 2 2 1 1 | 20 44 | (-) 3249 | -0.003557 | | 2 2 3 2 | 4 2 1 1 | 22 44 | (-) 3251 | 0.005451 | | 2 2 3 2 | 9 2 1 1 | 27 44 | (-) 3256 | 0.011886 | | 2 2 3 2 | 10 2 1 1 | 28 44 | (-) 3257 | 0.003761 | | 2 2 3 2 | 5 4 1 1 | 23 46 | (+) 3308 | 0.003530 | | 2 2 3 2 | 5 4 1 1 | 23 46 | (-) 3308 | -0.005297 | | 2 2 3 2 | 6 4 1 1 | 24 46 | (+) 3309 | 0.004019 | | 2 2 3 2 | 6 4 1 1 | 24 46 | (-) 3309 | -0.004076 | | 2 2 3 2 | 3 7 1 1 | 21 49 | (-) 3390 | 0.003793 | | 4 3 1 3 | 3 3 1 1 | 3 55 | (-) 3540 | 0.003853 | | 2 3 3 3 | 2 3 1 1 | 20 55 | (-) 3557 | -0.003635 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9617 Printed all single excitations greater than 0.199270 Printed all double excitations greater than 0.003415 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 62 Number of t2 amplitudes : 4429 Total number of amplitudes in ccsd : 4491 Iter. 1: Coupled cluster RSTAR energy : -460.2759842719096355 Iter. 1: Coupled cluster CCSD energy : -460.2909593073851511 Iter. 2: Coupled cluster CCSD energy : -460.2965732731981916 Iter. 3: Coupled cluster CCSD energy : -460.2965413254852365 Iter. 4: Coupled cluster CCSD energy : -460.2965822435482437 Iter. 5: Coupled cluster CCSD energy : -460.2965837167643599 Iter. 6: Coupled cluster CCSD energy : -460.2965842951592776 Iter. 7: Coupled cluster CCSD energy : -460.2965847389673399 Iter. 8: Coupled cluster CCSD energy : -460.2965847305480906 CCSD energy converged to within 0.10D-07 is -460.296584730548 Final 2-norm of the CC vector function: 9.02898954D-06 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -460.0672259617 Total RSTAR energy: -460.2759842719 Total CCSD energy: -460.2965847305 +--------------------------------------------+ ! Calculating singlet intermediates for CCLR ! +--------------------------------------------+ E-intermediates calculated Fock-intermediate calculated Gamma-intermediate calculated BF-intermediate calculated C-intermediate calculated D-intermediate calculated +--------------------------------------------+ ! Calculating triplet intermediates for CCLR ! +--------------------------------------------+ Triplet D and CD intermediate calculated ******************************************************************* * * *---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------* * * *---------- CALCULATION OF EXCITATION ENERGIES >---------* * * ******************************************************************* +---------------------------+ ! CCSD Excitation Energies ! +---------------------------+ -------------------------- Symmetry class Nr.: 1 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 4491 Converging for 3 roots. Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 1 MULTIPLICITY 1 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3791842456 10.3181281935 2 0.5941161909 16.1667239350 3 0.5962807869 16.2256255890 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -459.917400484942107 @@ 1 2 -459.702468539682229 @@ 1 3 -459.700303943661481 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.3181 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.0115 % Double Excitation Contribution : 4.9885 % ||T1||/||T2|| : 4.3642 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 22 | | 0.945339 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 2 | 22 22 | 253 | -0.105027 | | 1 1 1 1 | 3 1 2 2 | 24 22 | 298 | -0.047974 | | 1 1 1 1 | 6 1 2 2 | 27 22 | 373 | -0.049422 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9536 Printed all single excitations greater than 0.194948 Printed all double excitations greater than 0.044670 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.1667 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.0530 % Double Excitation Contribution : 3.9470 % ||T1||/||T2|| : 4.9331 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 43 | | -0.683303 | | 3 3 | 1 1 | 53 | | 0.683303 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 1 1 2 | 43 22 | 925 | 0.042367 | | 3 1 3 1 | 1 1 1 2 | 53 22 | 1400 | -0.042367 | | 2 2 2 2 | 1 1 1 1 | 43 43 | 946 | 0.049677 | | 3 3 3 3 | 1 1 1 1 | 53 53 | 1431 | -0.049677 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9707 Printed all single excitations greater than 0.196013 Printed all double excitations greater than 0.039734 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.2256 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.1378 % Double Excitation Contribution : 8.8622 % ||T1||/||T2|| : 3.2069 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 2 | 23 | | 0.836593 | | 1 1 | 3 2 | 24 | | 0.235958 | | 2 2 | 2 1 | 44 | | -0.233326 | | 3 3 | 2 1 | 54 | | -0.233326 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 2 | 22 22 | 253 | -0.098599 | | 1 1 1 1 | 2 1 2 2 | 23 22 | 275 | -0.155237 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9478 Printed all single excitations greater than 0.190932 Printed all double excitations greater than 0.059539 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 8920 Converging for 3 roots. Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 1 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2302454060 6.2652962051 2 0.5469044202 14.8820263044 3 0.5503768211 14.9765151387 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -460.066339324554917 @@ 1 2 -459.749680310341887 @@ 1 3 -459.746207909467557 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.2653 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3107 % Double Excitation Contribution (+/-): 0.1385 % / 0.5508 % ||T1||/||T2|| : 12.0029 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 22 | | 0.946193 | | 1 1 | 2 2 | 23 | | 0.250830 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 1 | 22 1 | (-) 232 | 0.018410 | | 1 1 1 1 | 2 1 2 1 | 23 1 | (-) 254 | 0.021073 | | 2 1 2 1 | 2 1 1 1 | 44 1 | (-) 947 | 0.018408 | | 3 1 3 1 | 2 1 1 1 | 54 1 | (-) 1432 | 0.018408 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9796 Printed all single excitations greater than 0.199309 Printed all double excitations greater than 0.016605 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.8820 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1122 % Double Excitation Contribution (+/-): 0.2336 % / 0.6543 % ||T1||/||T2|| : 10.5656 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 2 | 23 | | 0.262284 | | 2 2 | 1 1 | 43 | | 0.640247 | | 3 3 | 1 1 | 53 | | 0.640256 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 1 1 2 | 43 22 | (-) 925 | 0.026610 | | 3 1 3 1 | 1 1 1 2 | 53 22 | (-) 1400 | 0.026610 | | 3 2 3 2 | 1 1 1 1 | 53 43 | (+) 1421 | -0.024772 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9438 Printed all single excitations greater than 0.199110 Printed all double excitations greater than 0.018845 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.9765 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0040 % Double Excitation Contribution (+/-): 0.1991 % / 0.7969 % ||T1||/||T2|| : 9.9700 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 22 | | -0.212995 | | 1 1 | 2 2 | 23 | | 0.872872 | | 2 2 | 1 1 | 43 | | -0.207661 | | 3 3 | 1 1 | 53 | | -0.207694 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 2 2 1 | 22 2 | (-) 233 | 0.025221 | | 1 1 1 1 | 3 2 2 2 | 24 23 | (-) 299 | -0.020363 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9458 Printed all single excitations greater than 0.199001 Printed all double excitations greater than 0.019960 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 4095 Converging for 3 roots. Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 2 MULTIPLICITY 1 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1991259956 5.4184939711 2 0.4777112527 12.9991844395 3 0.5451945321 14.8354978816 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -460.097458734996451 @@ 2 2 -459.818873477816680 @@ 2 3 -459.751390198466879 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.4185 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.0401 % Double Excitation Contribution : 7.9599 % ||T1||/||T2|| : 3.4004 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 21 | | 0.936123 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 8 1 2 | 2 29 | 1262 | -0.181464 | | 2 1 1 1 | 3 8 1 2 | 3 29 | 1263 | -0.070079 | | 1 1 2 1 | 6 7 1 2 | 26 28 | 1241 | -0.059155 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9579 Printed all single excitations greater than 0.191875 Printed all double excitations greater than 0.056426 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.9992 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.8187 % Double Excitation Contribution : 6.1813 % ||T1||/||T2|| : 3.8959 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 2 1 | 22 | | 0.921207 | | 1 2 | 3 1 | 23 | | 0.211151 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 8 1 2 | 3 29 | 1263 | -0.050738 | | 2 1 1 1 | 9 9 2 2 | 19 30 | 1324 | -0.128262 | | 2 1 1 1 | 10 9 2 2 | 20 30 | 1325 | -0.052708 | | 1 1 2 1 | 20 9 1 2 | 40 30 | 1345 | -0.074873 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9595 Printed all single excitations greater than 0.193720 Printed all double excitations greater than 0.049724 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.8355 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.3908 % Double Excitation Contribution : 4.6092 % ||T1||/||T2|| : 4.5493 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 | 23 | | 0.950382 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 8 1 2 | 2 29 | 1262 | -0.056986 | | 2 1 1 1 | 2 11 2 2 | 12 32 | 1407 | -0.079548 | | 2 1 1 1 | 6 13 1 2 | 6 34 | 1491 | 0.043197 | | 1 1 2 1 | 2 11 1 2 | 22 32 | 1417 | -0.051133 | | 1 3 2 3 | 5 5 1 1 | 25 57 | 2545 | -0.043197 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9587 Printed all single excitations greater than 0.195336 Printed all double excitations greater than 0.042938 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 8145 Converging for 3 roots. Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 2 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1810887576 4.9276757602 2 0.4609999450 12.5444466249 3 0.5292766183 14.4023494143 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -460.115495972909912 @@ 2 2 -459.835584785519757 @@ 2 3 -459.767308112232968 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.9277 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2152 % Double Excitation Contribution (+/-): 0.1635 % / 1.6214 % ||T1||/||T2|| : 7.4180 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 21 | | 0.960286 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 8 1 2 | 2 29 | (-) 1262 | 0.078120 | | 2 1 1 1 | 3 8 1 2 | 3 29 | (-) 1263 | 0.034325 | | 1 1 2 1 | 3 8 1 2 | 23 29 | (-) 1283 | 0.027533 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9645 Printed all single excitations greater than 0.198207 Printed all double excitations greater than 0.026720 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.5444 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3443 % Double Excitation Contribution (+/-): 0.3220 % / 1.3337 % ||T1||/||T2|| : 7.7070 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 2 1 | 22 | | 0.906828 | | 1 2 | 3 1 | 23 | | 0.314780 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 9 9 2 2 | 19 30 | (+) 1324 | -0.036132 | | 2 1 1 1 | 9 9 2 2 | 19 30 | (-) 1324 | 0.063590 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9627 Printed all single excitations greater than 0.198337 Printed all double excitations greater than 0.025735 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.4023 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6074 % Double Excitation Contribution (+/-): 0.2450 % / 1.1475 % ||T1||/||T2|| : 8.4149 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 2 1 | 22 | | -0.287726 | | 1 2 | 3 1 | 23 | | 0.936361 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 8 1 2 | 2 29 | (-) 1262 | 0.043273 | | 2 1 1 1 | 2 11 2 2 | 12 32 | (-) 1407 | 0.029937 | | 1 1 2 1 | 2 11 1 2 | 22 32 | (-) 1417 | 0.025938 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9813 Printed all single excitations greater than 0.198603 Printed all double excitations greater than 0.023601 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 4095 Converging for 3 roots. Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 3 MULTIPLICITY 1 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1991259956 5.4184939711 2 0.4777112527 12.9991844395 3 0.5451945321 14.8354978816 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -460.097458734996451 @@ 3 2 -459.818873477816680 @@ 3 3 -459.751390198466936 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.4185 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.0401 % Double Excitation Contribution : 7.9599 % ||T1||/||T2|| : 3.4004 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 25 | | 0.936123 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 4 13 1 2 | 4 34 | 1489 | -0.059155 | | 1 1 3 1 | 1 13 1 2 | 25 34 | 1510 | -0.181464 | | 1 1 3 1 | 2 13 1 2 | 26 34 | 1511 | -0.070079 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9579 Printed all single excitations greater than 0.191875 Printed all double excitations greater than 0.056426 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.9992 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.8187 % Double Excitation Contribution : 6.1813 % ||T1||/||T2|| : 3.8959 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 2 1 | 26 | | 0.921207 | | 1 3 | 3 1 | 27 | | 0.211151 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 2 13 1 2 | 26 34 | 1511 | -0.050738 | | 1 1 3 1 | 18 14 1 2 | 42 35 | 1572 | -0.128262 | | 1 1 3 1 | 19 14 1 2 | 43 35 | 1573 | -0.052708 | | 1 1 3 1 | 4 15 1 2 | 28 36 | 1603 | -0.074873 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9595 Printed all single excitations greater than 0.193720 Printed all double excitations greater than 0.049724 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.8355 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.3908 % Double Excitation Contribution : 4.6092 % ||T1||/||T2|| : 4.5493 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 | 27 | | 0.950382 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 4 7 1 2 | 28 28 | 1243 | -0.043197 | | 1 1 3 1 | 1 13 1 2 | 25 34 | 1510 | -0.056986 | | 1 1 3 1 | 11 16 1 2 | 35 37 | 1655 | -0.051133 | | 1 1 3 1 | 21 16 1 2 | 45 37 | 1665 | -0.079548 | | 1 1 3 1 | 5 18 1 2 | 29 39 | 1739 | -0.043197 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9587 Printed all single excitations greater than 0.195336 Printed all double excitations greater than 0.042938 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 8145 Converging for 3 roots. Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 3 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1810887576 4.9276757602 2 0.4609999450 12.5444466249 3 0.5292766183 14.4023494143 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -460.115495972909969 @@ 3 2 -459.835584785519757 @@ 3 3 -459.767308112232968 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.9277 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2152 % Double Excitation Contribution (+/-): 0.1635 % / 1.6214 % ||T1||/||T2|| : 7.4180 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 25 | | 0.960286 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 14 2 2 | 11 35 | (-) 1541 | 0.027533 | | 1 1 3 1 | 1 13 1 2 | 25 34 | (-) 1510 | 0.078120 | | 1 1 3 1 | 2 13 1 2 | 26 34 | (-) 1511 | 0.034325 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9645 Printed all single excitations greater than 0.198207 Printed all double excitations greater than 0.026720 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.5444 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3443 % Double Excitation Contribution (+/-): 0.3220 % / 1.3337 % ||T1||/||T2|| : 7.7070 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 2 1 | 26 | | 0.906828 | | 1 3 | 3 1 | 27 | | 0.314780 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 18 14 1 2 | 42 35 | (+) 1572 | -0.036132 | | 1 1 3 1 | 18 14 1 2 | 42 35 | (-) 1572 | 0.063590 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9627 Printed all single excitations greater than 0.198337 Printed all double excitations greater than 0.025735 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.4023 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6074 % Double Excitation Contribution (+/-): 0.2450 % / 1.1475 % ||T1||/||T2|| : 8.4149 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 2 1 | 26 | | -0.287726 | | 1 3 | 3 1 | 27 | | 0.936361 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 1 13 1 2 | 25 34 | (-) 1510 | 0.043273 | | 1 1 3 1 | 11 16 1 2 | 35 37 | (-) 1655 | 0.025938 | | 1 1 3 1 | 21 16 1 2 | 45 37 | (-) 1665 | 0.029937 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9813 Printed all single excitations greater than 0.198603 Printed all double excitations greater than 0.023601 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 3789 Converging for 3 roots. Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 4 MULTIPLICITY 1 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5941162834 16.1667264543 2 0.5953210190 16.1995089772 3 0.6444166466 17.5354689625 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -459.702468447098340 @@ 4 2 -459.701263711513889 @@ 4 3 -459.652168083928757 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.1667 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.4395 % Double Excitation Contribution : 4.5605 % ||T1||/||T2|| : 4.5746 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 19 | | 0.681116 | | 3 2 | 1 1 | 9 | | 0.681116 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 3 20 2 1 | 7 20 | 2564 | -0.055358 | | 3 1 2 1 | 9 20 1 1 | 17 20 | 2574 | -0.043680 | | 3 1 2 1 | 3 21 1 2 | 11 42 | 3184 | -0.043680 | | 2 1 3 1 | 3 21 1 2 | 21 42 | 3194 | -0.055358 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9684 Printed all single excitations greater than 0.195386 Printed all double excitations greater than 0.042711 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.1995 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.6638 % Double Excitation Contribution : 4.3362 % ||T1||/||T2|| : 4.6970 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 19 | | 0.675477 | | 3 2 | 1 1 | 9 | | -0.675478 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 6 19 1 1 | 14 19 | 2543 | 0.043416 | | 3 1 2 1 | 10 20 1 2 | 18 41 | 3163 | -0.043416 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9572 Printed all single excitations greater than 0.195616 Printed all double excitations greater than 0.041647 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.5355 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.4108 % Double Excitation Contribution : 4.5892 % ||T1||/||T2|| : 4.5596 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 2 1 | 20 | | -0.670756 | | 3 2 | 2 1 | 10 | | 0.670744 | +-----------------------------------------------------------------------------+ | 4 1 2 2 | 1 1 1 1 | 21 21 | 921 | -0.043779 | | 4 1 2 2 | 1 9 1 1 | 21 29 | 1281 | -0.043779 | | 1 1 3 2 | 1 5 1 1 | 25 25 | 1105 | -0.043779 | | 1 1 3 2 | 18 5 1 1 | 42 25 | 1122 | 0.043779 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9526 Printed all single excitations greater than 0.195357 Printed all double excitations greater than 0.042845 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 7550 Converging for 3 roots. Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 4 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5750661280 15.6483453539 2 0.5966135480 16.2346804805 3 0.6197833306 16.8651623362 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -459.721518602595381 @@ 4 2 -459.699971182511547 @@ 4 3 -459.676801399935698 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.6483 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9176 % Double Excitation Contribution (+/-): 0.1947 % / 0.8877 % ||T1||/||T2|| : 9.5597 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 19 | | 0.683908 | | 3 2 | 1 1 | 9 | | 0.683908 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 6 19 1 1 | 14 19 | (-) 2543 | 0.022414 | | 3 1 2 1 | 10 20 1 2 | 18 41 | (-) 3163 | 0.022414 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9677 Printed all single excitations greater than 0.198915 Printed all double excitations greater than 0.020808 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.2347 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5375 % Double Excitation Contribution (+/-): 0.2021 % / 1.2604 % ||T1||/||T2|| : 8.2082 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 19 | | -0.689615 | | 3 2 | 1 1 | 9 | | 0.689615 | +-----------------------------------------------------------------------------+ | 4 1 2 2 | 1 5 1 1 | 21 25 | (-) 1101 | 0.034749 | | 4 1 1 1 | 3 20 2 1 | 7 20 | (-) 2564 | 0.026528 | | 2 1 3 1 | 3 21 1 2 | 21 42 | (-) 3194 | -0.026528 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9766 Printed all single excitations greater than 0.198532 Printed all double excitations greater than 0.024187 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.8652 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8592 % Double Excitation Contribution (+/-): 0.1585 % / 0.9823 % ||T1||/||T2|| : 9.3091 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 2 1 | 20 | | 0.676929 | | 3 2 | 2 1 | 10 | | 0.676930 | +-----------------------------------------------------------------------------+ | 4 1 2 2 | 1 9 1 1 | 21 29 | (-) 1281 | -0.024483 | | 1 1 3 2 | 1 5 1 1 | 25 25 | (-) 1105 | -0.024483 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9579 Printed all single excitations greater than 0.198856 Printed all double excitations greater than 0.021362 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 62 Number of t2 amplitudes : 4429 Total number of amplitudes in ccsd : 4491 Iter. 1: Coupled cluster RSTAR energy : -460.2965847305480906 Iter. 1: Coupled cluster CC3 energy : -460.3047446896832753 Iter. 2: Coupled cluster CC3 energy : -460.3051590405315778 Iter. 3: Coupled cluster CC3 energy : -460.3053621923917262 Iter. 4: Coupled cluster CC3 energy : -460.3053760442813314 Iter. 5: Coupled cluster CC3 energy : -460.3053725712919118 Iter. 6: Coupled cluster CC3 energy : -460.3053723682547229 Iter. 7: Coupled cluster CC3 energy : -460.3053722530004848 Iter. 8: Coupled cluster CC3 energy : -460.3053721267141327 Iter. 9: Coupled cluster CC3 energy : -460.3053721187876022 CC3 energy converged to within 0.10D-07 is -460.305372118788 Final 2-norm of the CC vector function: 6.52444915D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -460.0672259617 Total RSTAR energy: -460.2965847305 Total CC3 energy: -460.3053721188 +--------------------------------------------+ ! Calculating singlet intermediates for CCLR ! +--------------------------------------------+ E-intermediates calculated Fock-intermediate calculated Gamma-intermediate calculated BF-intermediate calculated C-intermediate calculated D-intermediate calculated +--------------------------------------------+ ! Calculating triplet intermediates for CCLR ! +--------------------------------------------+ Triplet D and CD intermediate calculated ******************************************************************* * * *---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------* * * *---------- CALCULATION OF EXCITATION ENERGIES >---------* * * ******************************************************************* +--------------------------+ ! CC3 Excitation Energies ! +--------------------------+ -------------------------- Symmetry class Nr.: 1 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 4491 Converging for 3 roots. Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 1 MULTIPLICITY 1 CC3 excitation energies with Omega= 0.596281 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3748868203 10.2011893023 2 0.5739454590 15.6178504014 3 0.5816567958 15.8276865492 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -459.930485298493977 @@ 1 2 -459.731426659751719 @@ 1 3 -459.723715322975750 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.2012 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.0654 % Double Excitation Contribution : 5.9346 % ||T1||/||T2|| : 3.9812 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 22 | | 0.941867 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 2 | 22 22 | 253 | -0.122562 | | 1 1 1 1 | 3 1 2 2 | 24 22 | 298 | -0.051331 | | 1 1 1 1 | 4 1 2 2 | 25 22 | 322 | 0.049350 | | 1 1 1 1 | 6 1 2 2 | 27 22 | 373 | -0.049320 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9537 Printed all single excitations greater than 0.193975 Printed all double excitations greater than 0.048722 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.6179 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 47.7529 % Double Excitation Contribution : 52.2471 % ||T1||/||T2|| : 0.9560 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 1 | 1 | | -0.521545 | | 1 1 | 2 2 | 23 | | 0.307304 | | 2 2 | 2 1 | 44 | | -0.148926 | | 3 3 | 2 1 | 54 | | -0.148926 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 2 | 22 22 | 253 | -0.282854 | | 1 1 1 1 | 2 1 2 2 | 23 22 | 275 | -0.224722 | | 1 1 2 2 | 1 1 1 1 | 21 21 | 2184 | 0.317547 | | 1 1 3 3 | 1 1 1 1 | 25 25 | 3313 | 0.317547 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.8620 Printed all single excitations greater than 0.138207 Printed all double excitations greater than 0.144564 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.8277 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 20.5525 % Double Excitation Contribution : 79.4475 % ||T1||/||T2|| : 0.5086 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 43 | | 0.315353 | | 3 3 | 1 1 | 53 | | -0.315353 | +-----------------------------------------------------------------------------+ | 1 1 2 2 | 1 1 1 1 | 21 21 | 2184 | 0.539783 | | 1 1 2 2 | 2 1 1 1 | 22 21 | 2205 | 0.187307 | | 1 1 3 3 | 1 1 1 1 | 25 25 | 3313 | -0.539783 | | 1 1 3 3 | 2 1 1 1 | 26 25 | 3338 | -0.187307 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9229 Printed all single excitations greater than 0.090670 Printed all double excitations greater than 0.178267 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= 0.581657 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.374929 10.202331 2 0.574286 15.627130 3 0.582313 15.845541 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= 0.582313 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.374927 10.202290 2 0.574276 15.626847 3 0.582291 15.844945 Converged root to diff. 0.000022 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 3 -459.723081102547667 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.2023 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.0708 % Double Excitation Contribution : 5.9292 % ||T1||/||T2|| : 3.9832 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 22 | | 0.941892 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 2 | 22 22 | 253 | -0.122479 | | 1 1 1 1 | 3 1 2 2 | 24 22 | 298 | -0.051314 | | 1 1 1 1 | 4 1 2 2 | 25 22 | 322 | 0.049334 | | 1 1 1 1 | 6 1 2 2 | 27 22 | 373 | -0.049324 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9538 Printed all single excitations greater than 0.193980 Printed all double excitations greater than 0.048700 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.6268 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 48.0301 % Double Excitation Contribution : 51.9699 % ||T1||/||T2|| : 0.9613 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 1 | 1 | | -0.521875 | | 1 1 | 2 2 | 23 | | 0.310270 | | 2 2 | 2 1 | 44 | | -0.149819 | | 3 3 | 2 1 | 54 | | -0.149819 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 2 | 22 22 | 253 | -0.282288 | | 1 1 1 1 | 2 1 2 2 | 23 22 | 275 | -0.224999 | | 1 1 2 2 | 1 1 1 1 | 21 21 | 2184 | 0.315883 | | 1 1 3 3 | 1 1 1 1 | 25 25 | 3313 | 0.315883 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.8622 Printed all single excitations greater than 0.138608 Printed all double excitations greater than 0.144180 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.8449 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 22.5746 % Double Excitation Contribution : 77.4254 % ||T1||/||T2|| : 0.5400 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 43 | | 0.331388 | | 3 3 | 1 1 | 53 | | -0.331388 | +-----------------------------------------------------------------------------+ | 1 1 2 2 | 1 1 1 1 | 21 21 | 2184 | 0.532107 | | 1 1 2 2 | 2 1 1 1 | 22 21 | 2205 | 0.185587 | | 1 1 3 3 | 1 1 1 1 | 25 25 | 3313 | -0.532107 | | 1 1 3 3 | 2 1 1 1 | 26 25 | 3338 | -0.185587 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9246 Printed all single excitations greater than 0.095026 Printed all double excitations greater than 0.175983 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= 0.574276 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.374946 10.202802 2 0.574455 15.631726 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= 0.574455 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.374946 10.202791 2 0.574453 15.631650 Converged root to diff. 0.000003 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -459.730919538049363 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.2028 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.0721 % Double Excitation Contribution : 5.9279 % ||T1||/||T2|| : 3.9836 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 22 | | 0.941901 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 2 | 22 22 | 253 | -0.122454 | | 1 1 1 1 | 3 1 2 2 | 24 22 | 298 | -0.051316 | | 1 1 1 1 | 4 1 2 2 | 25 22 | 322 | 0.049329 | | 1 1 1 1 | 6 1 2 2 | 27 22 | 373 | -0.049329 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9538 Printed all single excitations greater than 0.193982 Printed all double excitations greater than 0.048695 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.6316 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 48.1747 % Double Excitation Contribution : 51.8253 % ||T1||/||T2|| : 0.9641 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 1 | 1 | | -0.522051 | | 1 1 | 2 2 | 23 | | 0.311810 | | 2 2 | 2 1 | 44 | | -0.150252 | | 3 3 | 2 1 | 54 | | -0.150252 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 2 | 22 22 | 253 | -0.282078 | | 1 1 1 1 | 2 1 2 2 | 23 22 | 275 | -0.225159 | | 1 1 2 2 | 1 1 1 1 | 21 21 | 2184 | 0.314993 | | 1 1 3 3 | 1 1 1 1 | 25 25 | 3313 | 0.314993 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.8623 Printed all single excitations greater than 0.138816 Printed all double excitations greater than 0.143980 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.374946 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.375486 10.217505 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.375486 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.375485 10.217476 Converged root to diff. 0.000001 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -459.929886771776296 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.2175 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.1520 % Double Excitation Contribution : 5.8480 % ||T1||/||T2|| : 4.0125 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 22 | | 0.942225 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 2 | 22 22 | 253 | -0.120989 | | 1 1 1 1 | 3 1 2 2 | 24 22 | 298 | -0.051073 | | 1 1 1 1 | 4 1 2 2 | 25 22 | 322 | 0.048975 | | 1 1 1 1 | 6 1 2 2 | 27 22 | 373 | -0.049405 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9539 Printed all single excitations greater than 0.194064 Printed all double excitations greater than 0.048365 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 8920 Converging for 3 roots. Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 1 MULTIPLICITY 3 CC3 excitation energies with Omega= 0.550377 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2308827453 6.2826390901 2 0.5458923559 14.8544866328 3 0.5490183139 14.9395482791 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -460.074489373478173 @@ 1 2 -459.759479762920989 @@ 1 3 -459.756353804842149 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.2826 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2161 % Double Excitation Contribution (+/-): 0.1577 % / 0.6261 % ||T1||/||T2|| : 11.2506 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 22 | | 0.946274 | | 1 1 | 2 2 | 23 | | 0.249776 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 1 | 22 1 | (-) 232 | 0.020726 | | 1 1 1 1 | 2 1 2 1 | 23 1 | (-) 254 | 0.023008 | | 2 1 2 1 | 2 1 1 1 | 44 1 | (-) 947 | 0.019959 | | 3 1 3 1 | 2 1 1 1 | 54 1 | (-) 1432 | 0.019959 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9796 Printed all single excitations greater than 0.199215 Printed all double excitations greater than 0.017707 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.8545 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9178 % Double Excitation Contribution (+/-): 0.2732 % / 0.8090 % ||T1||/||T2|| : 9.5606 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 2 | 23 | | 0.311925 | | 2 2 | 1 1 | 43 | | 0.626718 | | 3 3 | 1 1 | 53 | | 0.626721 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 1 1 2 | 43 22 | (-) 925 | 0.032086 | | 3 1 3 1 | 1 1 1 2 | 53 22 | (-) 1400 | 0.032086 | | 3 2 3 2 | 1 1 1 1 | 53 43 | (+) 1421 | -0.026842 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9411 Printed all single excitations greater than 0.198915 Printed all double excitations greater than 0.020806 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.9395 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7932 % Double Excitation Contribution (+/-): 0.2450 % / 0.9618 % ||T1||/||T2|| : 9.0480 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 22 | | -0.205037 | | 1 1 | 2 2 | 23 | | 0.852298 | | 2 2 | 1 1 | 43 | | -0.235823 | | 3 3 | 1 1 | 53 | | -0.235843 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 2 2 1 | 22 2 | (-) 233 | 0.028440 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9383 Printed all single excitations greater than 0.198790 Printed all double excitations greater than 0.021971 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= 0.549018 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.230883 6.282642 2 0.545892 14.854473 3 0.549019 14.939559 Converged root to diff. -0.000000 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 3 -459.756353408289044 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.2826 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2161 % Double Excitation Contribution (+/-): 0.1577 % / 0.6261 % ||T1||/||T2|| : 11.2506 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 22 | | 0.946274 | | 1 1 | 2 2 | 23 | | 0.249776 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 1 | 22 1 | (-) 232 | 0.020726 | | 1 1 1 1 | 2 1 2 1 | 23 1 | (-) 254 | 0.023008 | | 2 1 2 1 | 2 1 1 1 | 44 1 | (-) 947 | 0.019959 | | 3 1 3 1 | 2 1 1 1 | 54 1 | (-) 1432 | 0.019959 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9796 Printed all single excitations greater than 0.199215 Printed all double excitations greater than 0.017707 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.8545 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9178 % Double Excitation Contribution (+/-): 0.2732 % / 0.8090 % ||T1||/||T2|| : 9.5607 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 2 | 23 | | 0.311870 | | 2 2 | 1 1 | 43 | | 0.626735 | | 3 3 | 1 1 | 53 | | 0.626738 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 1 1 2 | 43 22 | (-) 925 | 0.032085 | | 3 1 3 1 | 1 1 1 2 | 53 22 | (-) 1400 | 0.032085 | | 3 2 3 2 | 1 1 1 1 | 53 43 | (+) 1421 | -0.026843 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9411 Printed all single excitations greater than 0.198915 Printed all double excitations greater than 0.020806 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.9396 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7932 % Double Excitation Contribution (+/-): 0.2450 % / 0.9618 % ||T1||/||T2|| : 9.0479 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 22 | | -0.205049 | | 1 1 | 2 2 | 23 | | 0.852329 | | 2 2 | 1 1 | 43 | | -0.235754 | | 3 3 | 1 1 | 53 | | -0.235773 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 2 2 1 | 22 2 | (-) 233 | 0.028441 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9383 Printed all single excitations greater than 0.198790 Printed all double excitations greater than 0.021971 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= 0.545892 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.230883 6.282648 2 0.545891 14.854443 Converged root to diff. 0.000001 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -459.759481349888347 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.2826 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2161 % Double Excitation Contribution (+/-): 0.1577 % / 0.6261 % ||T1||/||T2|| : 11.2506 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 22 | | 0.946274 | | 1 1 | 2 2 | 23 | | 0.249777 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 1 | 22 1 | (-) 232 | 0.020726 | | 1 1 1 1 | 2 1 2 1 | 23 1 | (-) 254 | 0.023008 | | 2 1 2 1 | 2 1 1 1 | 44 1 | (-) 947 | 0.019959 | | 3 1 3 1 | 2 1 1 1 | 54 1 | (-) 1432 | 0.019959 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9796 Printed all single excitations greater than 0.199215 Printed all double excitations greater than 0.017707 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.8544 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9178 % Double Excitation Contribution (+/-): 0.2732 % / 0.8090 % ||T1||/||T2|| : 9.5607 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 2 | 23 | | 0.311871 | | 2 2 | 1 1 | 43 | | 0.626735 | | 3 3 | 1 1 | 53 | | 0.626738 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 1 1 2 | 43 22 | (-) 925 | 0.032085 | | 3 1 3 1 | 1 1 1 2 | 53 22 | (-) 1400 | 0.032085 | | 3 2 3 2 | 1 1 1 1 | 53 43 | (+) 1421 | -0.026843 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9411 Printed all single excitations greater than 0.198915 Printed all double excitations greater than 0.020806 Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.230883 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.231115 6.288961 Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.231115 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.231115 6.288960 Converged root to diff. 0.000000 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -460.074257079974814 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.2890 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2267 % Double Excitation Contribution (+/-): 0.1555 % / 0.6178 % ||T1||/||T2|| : 11.3274 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 22 | | 0.946281 | | 1 1 | 2 2 | 23 | | 0.249870 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 1 | 22 1 | (-) 232 | 0.020422 | | 1 1 1 1 | 2 1 2 1 | 23 1 | (-) 254 | 0.022794 | | 2 1 2 1 | 2 1 1 1 | 44 1 | (-) 947 | 0.019810 | | 3 1 3 1 | 2 1 1 1 | 54 1 | (-) 1432 | 0.019810 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9796 Printed all single excitations greater than 0.199225 Printed all double excitations greater than 0.017588 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 4095 Converging for 3 roots. Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 2 MULTIPLICITY 1 CC3 excitation energies with Omega= 0.545195 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1929235219 5.2497160765 2 0.4741756163 12.9029748788 3 0.5424124588 14.7597938166 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -460.112448596927209 @@ 2 2 -459.831196502463968 @@ 2 3 -459.762959659989008 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.2497 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.8855 % Double Excitation Contribution : 10.1145 % ||T1||/||T2|| : 2.9811 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 21 | | 0.924024 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 8 1 2 | 2 29 | 1262 | -0.216683 | | 2 1 1 1 | 3 8 1 2 | 3 29 | 1263 | -0.079608 | | 1 1 2 1 | 6 7 1 2 | 26 28 | 1241 | -0.063853 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9546 Printed all single excitations greater than 0.189616 Printed all double excitations greater than 0.063607 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.9030 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.9784 % Double Excitation Contribution : 8.0216 % ||T1||/||T2|| : 3.3862 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 2 1 | 22 | | 0.912057 | | 1 2 | 3 1 | 23 | | 0.203829 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 8 1 2 | 3 29 | 1263 | -0.056715 | | 2 1 1 1 | 9 9 2 2 | 19 30 | 1324 | -0.161260 | | 2 1 1 1 | 10 9 2 2 | 20 30 | 1325 | -0.061179 | | 1 1 2 1 | 20 9 1 2 | 40 30 | 1345 | -0.085543 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9559 Printed all single excitations greater than 0.191811 Printed all double excitations greater than 0.056645 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.7598 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.8840 % Double Excitation Contribution : 6.1160 % ||T1||/||T2|| : 3.9180 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 | 23 | | 0.942940 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 8 1 2 | 2 29 | 1262 | -0.106396 | | 2 1 1 1 | 2 11 2 2 | 12 32 | 1407 | -0.086655 | | 1 1 2 1 | 2 11 1 2 | 22 32 | 1417 | -0.057732 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9546 Printed all single excitations greater than 0.193787 Printed all double excitations greater than 0.049461 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= 0.542412 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.192932 5.249935 2 0.474174 12.902943 3 0.542417 14.759913 Converged root to diff. -0.000004 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 3 -459.762955281893028 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.2499 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.8857 % Double Excitation Contribution : 10.1143 % ||T1||/||T2|| : 2.9811 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 21 | | 0.924028 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 8 1 2 | 2 29 | 1262 | -0.216678 | | 2 1 1 1 | 3 8 1 2 | 3 29 | 1263 | -0.079606 | | 1 1 2 1 | 6 7 1 2 | 26 28 | 1241 | -0.063853 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9546 Printed all single excitations greater than 0.189616 Printed all double excitations greater than 0.063606 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.9029 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.9783 % Double Excitation Contribution : 8.0217 % ||T1||/||T2|| : 3.3862 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 2 1 | 22 | | 0.912063 | | 1 2 | 3 1 | 23 | | 0.203820 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 8 1 2 | 3 29 | 1263 | -0.056717 | | 2 1 1 1 | 9 9 2 2 | 19 30 | 1324 | -0.161260 | | 2 1 1 1 | 10 9 2 2 | 20 30 | 1325 | -0.061179 | | 1 1 2 1 | 20 9 1 2 | 40 30 | 1345 | -0.085543 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9559 Printed all single excitations greater than 0.191811 Printed all double excitations greater than 0.056645 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.7599 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.8855 % Double Excitation Contribution : 6.1145 % ||T1||/||T2|| : 3.9185 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 | 23 | | 0.942951 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 8 1 2 | 2 29 | 1262 | -0.106371 | | 2 1 1 1 | 2 11 2 2 | 12 32 | 1407 | -0.086641 | | 1 1 2 1 | 2 11 1 2 | 22 32 | 1417 | -0.057718 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9546 Printed all single excitations greater than 0.193789 Printed all double excitations greater than 0.049455 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= 0.474174 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.193149 5.255863 2 0.474262 12.905313 Converged root to diff. -0.000087 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -459.831110560411730 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.2559 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.9601 % Double Excitation Contribution : 10.0399 % ||T1||/||T2|| : 2.9934 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 21 | | 0.924461 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 8 1 2 | 2 29 | 1262 | -0.215471 | | 2 1 1 1 | 3 8 1 2 | 3 29 | 1263 | -0.079333 | | 1 1 2 1 | 6 7 1 2 | 26 28 | 1241 | -0.063738 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9547 Printed all single excitations greater than 0.189695 Printed all double excitations greater than 0.063372 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.9053 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.0462 % Double Excitation Contribution : 7.9538 % ||T1||/||T2|| : 3.4019 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 2 1 | 22 | | 0.912464 | | 1 2 | 3 1 | 23 | | 0.203867 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 8 1 2 | 3 29 | 1263 | -0.056647 | | 2 1 1 1 | 9 9 2 2 | 19 30 | 1324 | -0.159980 | | 2 1 1 1 | 10 9 2 2 | 20 30 | 1325 | -0.060938 | | 1 1 2 1 | 20 9 1 2 | 40 30 | 1345 | -0.085130 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9560 Printed all single excitations greater than 0.191881 Printed all double excitations greater than 0.056405 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.193149 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.193967 5.278109 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.193967 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.193965 5.278057 Converged root to diff. 0.000002 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 1 -460.111407090116359 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.2781 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.2095 % Double Excitation Contribution : 9.7905 % ||T1||/||T2|| : 3.0355 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 21 | | 0.925906 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 8 1 2 | 2 29 | 1262 | -0.211409 | | 2 1 1 1 | 3 8 1 2 | 3 29 | 1263 | -0.078404 | | 1 1 2 1 | 6 7 1 2 | 26 28 | 1241 | -0.063319 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9551 Printed all single excitations greater than 0.189957 Printed all double excitations greater than 0.062580 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 8145 Converging for 3 roots. Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 2 MULTIPLICITY 3 CC3 excitation energies with Omega= 0.529277 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1768247215 4.8116454351 2 0.4583220326 12.4715769197 3 0.5257867733 14.3073858995 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -460.128547397266857 @@ 2 2 -459.847050086233367 @@ 2 3 -459.779585345535850 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.8116 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7393 % Double Excitation Contribution (+/-): 0.1952 % / 2.0656 % ||T1||/||T2|| : 6.5752 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 21 | | 0.957177 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 8 1 2 | 2 29 | (-) 1262 | 0.094095 | | 2 1 1 1 | 3 8 1 2 | 3 29 | (-) 1263 | 0.039004 | | 1 1 2 1 | 3 8 1 2 | 23 29 | (-) 1283 | 0.031034 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9631 Printed all single excitations greater than 0.197726 Printed all double excitations greater than 0.030072 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.4716 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7076 % Double Excitation Contribution (+/-): 0.4859 % / 1.8065 % ||T1||/||T2|| : 6.5286 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 2 1 | 22 | | 0.904459 | | 1 2 | 3 1 | 23 | | 0.310641 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 9 9 2 2 | 19 30 | (+) 1324 | -0.049150 | | 2 1 1 1 | 9 9 2 2 | 19 30 | (-) 1324 | 0.081010 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9610 Printed all single excitations greater than 0.197694 Printed all double excitations greater than 0.030281 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.3074 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.1182 % Double Excitation Contribution (+/-): 0.2897 % / 2.5921 % ||T1||/||T2|| : 5.8052 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 2 1 | 22 | | -0.299994 | | 1 2 | 3 1 | 23 | | 0.921998 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 8 1 2 | 2 29 | (-) 1262 | 0.118630 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9768 Printed all single excitations greater than 0.197097 Printed all double excitations greater than 0.033952 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= 0.525787 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.176825 4.811645 2 0.458313 12.471343 3 0.525785 14.307333 Converged root to diff. 0.000002 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 3 -459.779587297942385 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.8116 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7393 % Double Excitation Contribution (+/-): 0.1952 % / 2.0655 % ||T1||/||T2|| : 6.5752 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 21 | | 0.957179 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 8 1 2 | 2 29 | (-) 1262 | 0.094095 | | 2 1 1 1 | 3 8 1 2 | 3 29 | (-) 1263 | 0.039004 | | 1 1 2 1 | 3 8 1 2 | 23 29 | (-) 1283 | 0.031035 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9631 Printed all single excitations greater than 0.197726 Printed all double excitations greater than 0.030071 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.4713 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7076 % Double Excitation Contribution (+/-): 0.4859 % / 1.8065 % ||T1||/||T2|| : 6.5286 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 2 1 | 22 | | 0.904482 | | 1 2 | 3 1 | 23 | | 0.310584 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 9 9 2 2 | 19 30 | (+) 1324 | -0.049151 | | 2 1 1 1 | 9 9 2 2 | 19 30 | (-) 1324 | 0.081012 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9610 Printed all single excitations greater than 0.197694 Printed all double excitations greater than 0.030281 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.3073 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.1182 % Double Excitation Contribution (+/-): 0.2897 % / 2.5921 % ||T1||/||T2|| : 5.8052 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 2 1 | 22 | | -0.299912 | | 1 2 | 3 1 | 23 | | 0.922026 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 8 1 2 | 2 29 | (-) 1262 | 0.118632 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9768 Printed all single excitations greater than 0.197097 Printed all double excitations greater than 0.033952 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= 0.458313 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.176993 4.816232 2 0.458388 12.473365 Converged root to diff. -0.000074 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -459.846984393433615 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.8162 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7565 % Double Excitation Contribution (+/-): 0.1941 % / 2.0494 % ||T1||/||T2|| : 6.6010 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 21 | | 0.957309 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 8 1 2 | 2 29 | (-) 1262 | 0.093514 | | 2 1 1 1 | 3 8 1 2 | 3 29 | (-) 1263 | 0.038873 | | 1 1 2 1 | 3 8 1 2 | 23 29 | (-) 1283 | 0.030880 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9631 Printed all single excitations greater than 0.197744 Printed all double excitations greater than 0.029957 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.4734 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7332 % Double Excitation Contribution (+/-): 0.4784 % / 1.7885 % ||T1||/||T2|| : 6.5661 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 2 1 | 22 | | 0.904676 | | 1 2 | 3 1 | 23 | | 0.310532 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 9 9 2 2 | 19 30 | (+) 1324 | -0.048580 | | 2 1 1 1 | 9 9 2 2 | 19 30 | (-) 1324 | 0.080345 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9611 Printed all single excitations greater than 0.197720 Printed all double excitations greater than 0.030112 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.176993 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.177613 4.833106 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.177613 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.177613 4.833102 Converged root to diff. 0.000000 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 1 -460.127758875698532 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.8331 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8139 % Double Excitation Contribution (+/-): 0.1904 % / 1.9957 % ||T1||/||T2|| : 6.6891 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 21 | | 0.957731 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 8 1 2 | 2 29 | (-) 1262 | 0.091580 | | 2 1 1 1 | 3 8 1 2 | 3 29 | (-) 1263 | 0.038404 | | 1 1 2 1 | 3 8 1 2 | 23 29 | (-) 1283 | 0.030386 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9633 Printed all single excitations greater than 0.197802 Printed all double excitations greater than 0.029571 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 4095 Converging for 3 roots. Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 3 MULTIPLICITY 1 CC3 excitation energies with Omega= 0.545195 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1929235219 5.2497160765 2 0.4741756163 12.9029748788 3 0.5424124588 14.7597938166 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -460.112448596927209 @@ 3 2 -459.831196502463911 @@ 3 3 -459.762959659989008 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.2497 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.8855 % Double Excitation Contribution : 10.1145 % ||T1||/||T2|| : 2.9811 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 25 | | 0.924024 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 4 13 1 2 | 4 34 | 1489 | -0.063853 | | 1 1 3 1 | 1 13 1 2 | 25 34 | 1510 | -0.216683 | | 1 1 3 1 | 2 13 1 2 | 26 34 | 1511 | -0.079608 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9546 Printed all single excitations greater than 0.189616 Printed all double excitations greater than 0.063607 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.9030 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.9784 % Double Excitation Contribution : 8.0216 % ||T1||/||T2|| : 3.3862 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 2 1 | 26 | | 0.912057 | | 1 3 | 3 1 | 27 | | 0.203829 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 2 13 1 2 | 26 34 | 1511 | -0.056715 | | 1 1 3 1 | 18 14 1 2 | 42 35 | 1572 | -0.161260 | | 1 1 3 1 | 19 14 1 2 | 43 35 | 1573 | -0.061179 | | 1 1 3 1 | 4 15 1 2 | 28 36 | 1603 | -0.085543 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9559 Printed all single excitations greater than 0.191811 Printed all double excitations greater than 0.056645 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.7598 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.8840 % Double Excitation Contribution : 6.1160 % ||T1||/||T2|| : 3.9180 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 | 27 | | 0.942940 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 1 13 1 2 | 25 34 | 1510 | -0.106396 | | 1 1 3 1 | 11 16 1 2 | 35 37 | 1655 | -0.057732 | | 1 1 3 1 | 21 16 1 2 | 45 37 | 1665 | -0.086655 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9546 Printed all single excitations greater than 0.193787 Printed all double excitations greater than 0.049461 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= 0.542412 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.192932 5.249935 2 0.474174 12.902943 3 0.542417 14.759913 Converged root to diff. -0.000004 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 3 -459.762955281893028 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.2499 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.8857 % Double Excitation Contribution : 10.1143 % ||T1||/||T2|| : 2.9811 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 25 | | 0.924028 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 4 13 1 2 | 4 34 | 1489 | -0.063853 | | 1 1 3 1 | 1 13 1 2 | 25 34 | 1510 | -0.216678 | | 1 1 3 1 | 2 13 1 2 | 26 34 | 1511 | -0.079606 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9546 Printed all single excitations greater than 0.189616 Printed all double excitations greater than 0.063606 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.9029 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.9783 % Double Excitation Contribution : 8.0217 % ||T1||/||T2|| : 3.3862 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 2 1 | 26 | | 0.912063 | | 1 3 | 3 1 | 27 | | 0.203820 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 2 13 1 2 | 26 34 | 1511 | -0.056717 | | 1 1 3 1 | 18 14 1 2 | 42 35 | 1572 | -0.161260 | | 1 1 3 1 | 19 14 1 2 | 43 35 | 1573 | -0.061179 | | 1 1 3 1 | 4 15 1 2 | 28 36 | 1603 | -0.085543 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9559 Printed all single excitations greater than 0.191811 Printed all double excitations greater than 0.056645 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.7599 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.8855 % Double Excitation Contribution : 6.1145 % ||T1||/||T2|| : 3.9185 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 | 27 | | 0.942951 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 1 13 1 2 | 25 34 | 1510 | -0.106371 | | 1 1 3 1 | 11 16 1 2 | 35 37 | 1655 | -0.057718 | | 1 1 3 1 | 21 16 1 2 | 45 37 | 1665 | -0.086641 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9546 Printed all single excitations greater than 0.193789 Printed all double excitations greater than 0.049455 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= 0.474174 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.193149 5.255863 2 0.474262 12.905313 Converged root to diff. -0.000087 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -459.831110560411730 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.2559 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.9601 % Double Excitation Contribution : 10.0399 % ||T1||/||T2|| : 2.9934 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 25 | | 0.924461 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 4 13 1 2 | 4 34 | 1489 | -0.063738 | | 1 1 3 1 | 1 13 1 2 | 25 34 | 1510 | -0.215471 | | 1 1 3 1 | 2 13 1 2 | 26 34 | 1511 | -0.079333 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9547 Printed all single excitations greater than 0.189695 Printed all double excitations greater than 0.063372 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.9053 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.0462 % Double Excitation Contribution : 7.9538 % ||T1||/||T2|| : 3.4019 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 2 1 | 26 | | 0.912464 | | 1 3 | 3 1 | 27 | | 0.203867 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 2 13 1 2 | 26 34 | 1511 | -0.056647 | | 1 1 3 1 | 18 14 1 2 | 42 35 | 1572 | -0.159980 | | 1 1 3 1 | 19 14 1 2 | 43 35 | 1573 | -0.060938 | | 1 1 3 1 | 4 15 1 2 | 28 36 | 1603 | -0.085130 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9560 Printed all single excitations greater than 0.191881 Printed all double excitations greater than 0.056405 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.193149 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.193967 5.278109 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.193967 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.193965 5.278057 Converged root to diff. 0.000002 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 1 -460.111407090116359 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.2781 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.2095 % Double Excitation Contribution : 9.7905 % ||T1||/||T2|| : 3.0355 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 25 | | 0.925906 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 4 13 1 2 | 4 34 | 1489 | -0.063319 | | 1 1 3 1 | 1 13 1 2 | 25 34 | 1510 | -0.211409 | | 1 1 3 1 | 2 13 1 2 | 26 34 | 1511 | -0.078404 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9551 Printed all single excitations greater than 0.189957 Printed all double excitations greater than 0.062580 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 8145 Converging for 3 roots. Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 3 MULTIPLICITY 3 CC3 excitation energies with Omega= 0.529277 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1768247215 4.8116454351 2 0.4583220326 12.4715769197 3 0.5257867733 14.3073858995 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -460.128547397266857 @@ 3 2 -459.847050086233367 @@ 3 3 -459.779585345535793 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.8116 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7393 % Double Excitation Contribution (+/-): 0.1952 % / 2.0656 % ||T1||/||T2|| : 6.5752 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 25 | | 0.957177 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 14 2 2 | 11 35 | (-) 1541 | 0.031034 | | 1 1 3 1 | 1 13 1 2 | 25 34 | (-) 1510 | 0.094095 | | 1 1 3 1 | 2 13 1 2 | 26 34 | (-) 1511 | 0.039004 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9631 Printed all single excitations greater than 0.197726 Printed all double excitations greater than 0.030072 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.4716 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7076 % Double Excitation Contribution (+/-): 0.4859 % / 1.8065 % ||T1||/||T2|| : 6.5286 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 2 1 | 26 | | 0.904459 | | 1 3 | 3 1 | 27 | | 0.310641 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 18 14 1 2 | 42 35 | (+) 1572 | -0.049150 | | 1 1 3 1 | 18 14 1 2 | 42 35 | (-) 1572 | 0.081010 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9610 Printed all single excitations greater than 0.197694 Printed all double excitations greater than 0.030281 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.3074 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.1182 % Double Excitation Contribution (+/-): 0.2897 % / 2.5921 % ||T1||/||T2|| : 5.8052 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 2 1 | 26 | | -0.299994 | | 1 3 | 3 1 | 27 | | 0.921998 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 1 13 1 2 | 25 34 | (-) 1510 | 0.118630 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9768 Printed all single excitations greater than 0.197097 Printed all double excitations greater than 0.033952 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= 0.525787 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.176825 4.811645 2 0.458313 12.471343 3 0.525785 14.307333 Converged root to diff. 0.000002 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 3 -459.779587297942385 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.8116 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7393 % Double Excitation Contribution (+/-): 0.1952 % / 2.0655 % ||T1||/||T2|| : 6.5752 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 25 | | 0.957179 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 14 2 2 | 11 35 | (-) 1541 | 0.031035 | | 1 1 3 1 | 1 13 1 2 | 25 34 | (-) 1510 | 0.094095 | | 1 1 3 1 | 2 13 1 2 | 26 34 | (-) 1511 | 0.039004 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9631 Printed all single excitations greater than 0.197726 Printed all double excitations greater than 0.030071 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.4713 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7076 % Double Excitation Contribution (+/-): 0.4859 % / 1.8065 % ||T1||/||T2|| : 6.5286 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 2 1 | 26 | | 0.904482 | | 1 3 | 3 1 | 27 | | 0.310584 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 18 14 1 2 | 42 35 | (+) 1572 | -0.049151 | | 1 1 3 1 | 18 14 1 2 | 42 35 | (-) 1572 | 0.081012 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9610 Printed all single excitations greater than 0.197694 Printed all double excitations greater than 0.030281 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.3073 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.1182 % Double Excitation Contribution (+/-): 0.2897 % / 2.5921 % ||T1||/||T2|| : 5.8052 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 2 1 | 26 | | -0.299912 | | 1 3 | 3 1 | 27 | | 0.922026 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 1 13 1 2 | 25 34 | (-) 1510 | 0.118632 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9768 Printed all single excitations greater than 0.197097 Printed all double excitations greater than 0.033952 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= 0.458313 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.176993 4.816232 2 0.458388 12.473365 Converged root to diff. -0.000074 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -459.846984393433615 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.8162 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7565 % Double Excitation Contribution (+/-): 0.1941 % / 2.0494 % ||T1||/||T2|| : 6.6010 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 25 | | 0.957309 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 14 2 2 | 11 35 | (-) 1541 | 0.030880 | | 1 1 3 1 | 1 13 1 2 | 25 34 | (-) 1510 | 0.093514 | | 1 1 3 1 | 2 13 1 2 | 26 34 | (-) 1511 | 0.038873 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9631 Printed all single excitations greater than 0.197744 Printed all double excitations greater than 0.029957 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.4734 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7332 % Double Excitation Contribution (+/-): 0.4784 % / 1.7885 % ||T1||/||T2|| : 6.5661 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 2 1 | 26 | | 0.904676 | | 1 3 | 3 1 | 27 | | 0.310532 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 18 14 1 2 | 42 35 | (+) 1572 | -0.048580 | | 1 1 3 1 | 18 14 1 2 | 42 35 | (-) 1572 | 0.080345 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9611 Printed all single excitations greater than 0.197720 Printed all double excitations greater than 0.030112 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.176993 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.177613 4.833106 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.177613 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.177613 4.833102 Converged root to diff. 0.000000 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 1 -460.127758875698476 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.8331 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8139 % Double Excitation Contribution (+/-): 0.1904 % / 1.9957 % ||T1||/||T2|| : 6.6891 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 25 | | 0.957731 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 14 2 2 | 11 35 | (-) 1541 | 0.030386 | | 1 1 3 1 | 1 13 1 2 | 25 34 | (-) 1510 | 0.091580 | | 1 1 3 1 | 2 13 1 2 | 26 34 | (-) 1511 | 0.038404 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9633 Printed all single excitations greater than 0.197802 Printed all double excitations greater than 0.029571 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 3789 Converging for 3 roots. Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 4 MULTIPLICITY 1 CC3 excitation energies with Omega= 0.644417 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5793532425 15.7650036762 2 0.5934060957 16.1474012632 3 0.5934384067 16.1482804908 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -459.726018876241142 @@ 4 2 -459.711966023067646 @@ 4 3 -459.711933712046175 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.7650 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 9.3159 % Double Excitation Contribution : 90.6841 % ||T1||/||T2|| : 0.3205 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 19 | | -0.209975 | | 3 2 | 1 1 | 9 | | -0.209975 | +-----------------------------------------------------------------------------+ | 4 1 2 2 | 1 5 1 1 | 21 25 | 1101 | -0.876506 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9254 Printed all single excitations greater than 0.061044 Printed all double excitations greater than 0.190456 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.1474 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.8000 % Double Excitation Contribution : 5.2000 % ||T1||/||T2|| : 4.2698 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 19 | | 0.672822 | | 3 2 | 1 1 | 9 | | -0.672823 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 3 20 2 1 | 7 20 | 2564 | 0.045774 | | 3 1 2 1 | 6 19 1 1 | 14 19 | 2543 | 0.053311 | | 3 1 2 1 | 9 20 1 1 | 17 20 | 2574 | 0.045774 | | 3 1 2 1 | 10 20 1 2 | 18 41 | 3163 | -0.053311 | | 3 1 2 1 | 3 21 1 2 | 11 42 | 3184 | -0.045774 | | 2 1 3 1 | 3 21 1 2 | 21 42 | 3194 | -0.045774 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9589 Printed all single excitations greater than 0.194731 Printed all double excitations greater than 0.045607 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.1483 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 88.2486 % Double Excitation Contribution : 11.7514 % ||T1||/||T2|| : 2.7404 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 19 | | 0.649742 | | 3 2 | 1 1 | 9 | | 0.649741 | +-----------------------------------------------------------------------------+ | 4 1 2 2 | 1 5 1 1 | 21 25 | 1101 | -0.244107 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9507 Printed all single excitations greater than 0.187881 Printed all double excitations greater than 0.068561 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= 0.593438 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.581786 15.831200 2 0.593450 16.148597 3 0.593754 16.156855 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= 0.593754 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.581772 15.830811 2 0.593450 16.148594 3 0.593751 16.156799 Converged root to diff. 0.000002 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -459.711620662474445 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.8308 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 13.1829 % Double Excitation Contribution : 86.8171 % ||T1||/||T2|| : 0.3897 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 19 | | -0.252691 | | 3 2 | 1 1 | 9 | | -0.252691 | +-----------------------------------------------------------------------------+ | 4 1 2 2 | 1 5 1 1 | 21 25 | 1101 | -0.855341 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9270 Printed all single excitations greater than 0.072617 Printed all double excitations greater than 0.186351 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.1486 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.8198 % Double Excitation Contribution : 5.1802 % ||T1||/||T2|| : 4.2783 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 19 | | 0.672894 | | 3 2 | 1 1 | 9 | | -0.672894 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 3 20 2 1 | 7 20 | 2564 | 0.045660 | | 3 1 2 1 | 6 19 1 1 | 14 19 | 2543 | 0.053061 | | 3 1 2 1 | 9 20 1 1 | 17 20 | 2574 | 0.045660 | | 3 1 2 1 | 10 20 1 2 | 18 41 | 3163 | -0.053061 | | 3 1 2 1 | 3 21 1 2 | 11 42 | 3184 | -0.045660 | | 2 1 3 1 | 3 21 1 2 | 21 42 | 3194 | -0.045660 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9589 Printed all single excitations greater than 0.194751 Printed all double excitations greater than 0.045520 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.1568 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 85.4525 % Double Excitation Contribution : 14.5475 % ||T1||/||T2|| : 2.4236 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 19 | | 0.638144 | | 3 2 | 1 1 | 9 | | 0.638144 | +-----------------------------------------------------------------------------+ | 4 1 2 2 | 1 5 1 1 | 21 25 | 1101 | -0.291698 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9484 Printed all single excitations greater than 0.184881 Printed all double excitations greater than 0.076282 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= 0.593450 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.581785 15.831180 2 0.593450 16.148597 Converged root to diff. -0.000000 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -459.711922075925315 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.8312 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 13.1829 % Double Excitation Contribution : 86.8171 % ||T1||/||T2|| : 0.3897 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 19 | | -0.252691 | | 3 2 | 1 1 | 9 | | -0.252691 | +-----------------------------------------------------------------------------+ | 4 1 2 2 | 1 5 1 1 | 21 25 | 1101 | -0.855341 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9270 Printed all single excitations greater than 0.072617 Printed all double excitations greater than 0.186351 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.1486 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.8198 % Double Excitation Contribution : 5.1802 % ||T1||/||T2|| : 4.2783 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 19 | | 0.672894 | | 3 2 | 1 1 | 9 | | -0.672894 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 3 20 2 1 | 7 20 | 2564 | 0.045660 | | 3 1 2 1 | 6 19 1 1 | 14 19 | 2543 | 0.053061 | | 3 1 2 1 | 9 20 1 1 | 17 20 | 2574 | 0.045660 | | 3 1 2 1 | 10 20 1 2 | 18 41 | 3163 | -0.053061 | | 3 1 2 1 | 3 21 1 2 | 11 42 | 3184 | -0.045660 | | 2 1 3 1 | 3 21 1 2 | 21 42 | 3194 | -0.045660 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9589 Printed all single excitations greater than 0.194751 Printed all double excitations greater than 0.045520 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.581785 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.582308 15.845407 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.582308 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.582285 15.844789 Converged root to diff. 0.000023 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -459.723086836449568 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.8448 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 14.3488 % Double Excitation Contribution : 85.6512 % ||T1||/||T2|| : 0.4093 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 19 | | -0.264190 | | 3 2 | 1 1 | 9 | | -0.264190 | +-----------------------------------------------------------------------------+ | 4 1 2 2 | 1 5 1 1 | 21 25 | 1101 | -0.848944 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9275 Printed all single excitations greater than 0.075760 Printed all double excitations greater than 0.185096 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 7550 Converging for 3 roots. Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 4 MULTIPLICITY 3 CC3 excitation energies with Omega= 0.619783 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5299570738 14.4208655489 2 0.5735580178 15.6073075887 3 0.5956859341 16.2094388225 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -459.775415045026989 @@ 4 2 -459.731814100999600 @@ 4 3 -459.709686184640475 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.4209 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 2.8710 % Double Excitation Contribution (+/-): 0.3165 % / 96.8126 % ||T1||/||T2|| : 0.1719 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 19 | | 0.093605 | | 2 3 | 2 1 | 20 | | -0.071120 | | 3 2 | 1 1 | 9 | | -0.093605 | | 3 2 | 2 1 | 10 | | 0.071120 | +-----------------------------------------------------------------------------+ | 4 1 2 2 | 1 5 1 1 | 21 25 | (-) 1101 | -0.910059 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9251 Printed all single excitations greater than 0.033888 Printed all double excitations greater than 0.197108 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.6073 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6865 % Double Excitation Contribution (+/-): 0.2389 % / 1.0746 % ||T1||/||T2|| : 8.6679 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 19 | | 0.684328 | | 3 2 | 1 1 | 9 | | 0.684328 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 6 19 1 1 | 14 19 | (-) 2543 | 0.027247 | | 3 1 2 1 | 10 20 1 2 | 18 41 | (-) 3163 | 0.027247 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9686 Printed all single excitations greater than 0.198682 Printed all double excitations greater than 0.022922 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.2094 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3416 % Double Excitation Contribution (+/-): 0.2737 % / 1.3847 % ||T1||/||T2|| : 7.7007 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 19 | | -0.686528 | | 3 2 | 1 1 | 9 | | 0.686528 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 3 20 2 1 | 7 20 | (-) 2564 | 0.028229 | | 3 1 2 1 | 6 19 1 1 | 14 19 | (-) 2543 | 0.027609 | | 3 1 2 1 | 10 20 1 2 | 18 41 | (-) 3163 | -0.027609 | | 2 1 3 1 | 3 21 1 2 | 21 42 | (-) 3194 | -0.028229 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9725 Printed all single excitations greater than 0.198335 Printed all double excitations greater than 0.025755 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= 0.595686 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.531262 14.456382 2 0.573575 15.607772 3 0.595714 16.210214 Converged root to diff. -0.000028 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -459.709657708132966 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.4564 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 2.9833 % Double Excitation Contribution (+/-): 0.3177 % / 96.6990 % ||T1||/||T2|| : 0.1754 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 19 | | 0.096155 | | 2 3 | 2 1 | 20 | | -0.071620 | | 3 2 | 1 1 | 9 | | -0.096155 | | 3 2 | 2 1 | 10 | | 0.071620 | +-----------------------------------------------------------------------------+ | 4 1 2 2 | 1 5 1 1 | 21 25 | (-) 1101 | -0.909072 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9247 Printed all single excitations greater than 0.034545 Printed all double excitations greater than 0.196994 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.6078 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6885 % Double Excitation Contribution (+/-): 0.2384 % / 1.0731 % ||T1||/||T2|| : 8.6745 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 19 | | 0.684334 | | 3 2 | 1 1 | 9 | | 0.684334 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 6 19 1 1 | 14 19 | (-) 2543 | 0.027215 | | 3 1 2 1 | 10 20 1 2 | 18 41 | (-) 3163 | 0.027215 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9686 Printed all single excitations greater than 0.198684 Printed all double excitations greater than 0.022904 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.2102 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3420 % Double Excitation Contribution (+/-): 0.2730 % / 1.3849 % ||T1||/||T2|| : 7.7016 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 19 | | -0.686509 | | 3 2 | 1 1 | 9 | | 0.686509 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 3 20 2 1 | 7 20 | (-) 2564 | 0.028201 | | 3 1 2 1 | 6 19 1 1 | 14 19 | (-) 2543 | 0.027579 | | 3 1 2 1 | 10 20 1 2 | 18 41 | (-) 3163 | -0.027579 | | 2 1 3 1 | 3 21 1 2 | 21 42 | (-) 3194 | -0.028201 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9725 Printed all single excitations greater than 0.198335 Printed all double excitations greater than 0.025752 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= 0.573575 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.532431 14.488182 2 0.573596 15.608353 Converged root to diff. -0.000021 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -459.731775681866509 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.4882 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 3.0950 % Double Excitation Contribution (+/-): 0.3186 % / 96.5864 % ||T1||/||T2|| : 0.1787 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 19 | | 0.098502 | | 2 3 | 2 1 | 20 | | -0.072274 | | 3 2 | 1 1 | 9 | | -0.098502 | | 3 2 | 2 1 | 10 | | 0.072274 | +-----------------------------------------------------------------------------+ | 4 1 2 2 | 1 5 1 1 | 21 25 | (-) 1101 | -0.908151 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9244 Printed all single excitations greater than 0.035185 Printed all double excitations greater than 0.196881 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.6084 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6910 % Double Excitation Contribution (+/-): 0.2378 % / 1.0712 % ||T1||/||T2|| : 8.6830 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 19 | | 0.684341 | | 3 2 | 1 1 | 9 | | 0.684341 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 6 19 1 1 | 14 19 | (-) 2543 | 0.027164 | | 3 1 2 1 | 10 20 1 2 | 18 41 | (-) 3163 | 0.027164 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9686 Printed all single excitations greater than 0.198687 Printed all double excitations greater than 0.022882 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.532431 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.534526 14.545195 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.534526 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.534422 14.542375 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.534422 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.534427 14.542511 Converged root to diff. -0.000005 for root 1 in 4 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -459.770944646649127 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.5425 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 3.2980 % Double Excitation Contribution (+/-): 0.3200 % / 96.3820 % ||T1||/||T2|| : 0.1847 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 19 | | 0.102853 | | 2 3 | 2 1 | 20 | | -0.073150 | | 3 2 | 1 1 | 9 | | -0.102853 | | 3 2 | 2 1 | 10 | | 0.073150 | +-----------------------------------------------------------------------------+ | 4 1 2 2 | 1 5 1 1 | 21 25 | (-) 1101 | -0.906507 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9239 Printed all single excitations greater than 0.036321 Printed all double excitations greater than 0.196674 ******************************************************************************* ******************************************************************************* * * * * * SUMMARY OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* Total SCF energy: -460.0672259617 Total MP2 energy: -460.2750326050 Total CC2 energy: -460.2759842719 +=============================================================================+ | sym. | Exci. | CC2 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.3815058 | 10.38130 | 83730.833 | 97.09 | | ^1A1 | 2 | 0.5998127 | 16.32173 | 131643.667 | 97.52 | | ^1A1 | 3 | 0.6030710 | 16.41040 | 132358.791 | 96.74 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.2309592 | 6.28472 | 50689.692 | 99.51 | | ^3A1 | 2 | 0.5494832 | 14.95220 | 120597.622 | 99.35 | | ^3A1 | 3 | 0.5521314 | 15.02426 | 121178.840 | 99.35 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.2061766 | 5.61035 | 45250.538 | 95.77 | | ^1B1 | 2 | 0.4801783 | 13.06632 | 105386.952 | 95.62 | | ^1B1 | 3 | 0.5492616 | 14.94617 | 120548.977 | 96.77 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.1850722 | 5.03607 | 40618.642 | 98.94 | | ^3B1 | 2 | 0.4629799 | 12.59832 | 101612.333 | 98.70 | | ^3B1 | 3 | 0.5321882 | 14.48158 | 116801.798 | 98.96 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.2061766 | 5.61035 | 45250.538 | 95.77 | | ^1B2 | 2 | 0.4801783 | 13.06632 | 105386.952 | 95.62 | | ^1B2 | 3 | 0.5492616 | 14.94617 | 120548.977 | 96.77 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.1850722 | 5.03607 | 40618.642 | 98.94 | | ^3B2 | 2 | 0.4629799 | 12.59832 | 101612.333 | 98.70 | | ^3B2 | 3 | 0.5321882 | 14.48158 | 116801.798 | 98.96 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.5998124 | 16.32173 | 131643.605 | 97.11 | | ^1A2 | 2 | 0.6014924 | 16.36744 | 132012.318 | 97.23 | | ^1A2 | 3 | 0.6520797 | 17.74399 | 143114.945 | 97.29 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.5790208 | 15.75596 | 127080.377 | 99.22 | | ^3A2 | 2 | 0.6035178 | 16.42255 | 132456.839 | 99.09 | | ^3A2 | 3 | 0.6249135 | 17.00476 | 137152.649 | 99.27 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -459.8944785216 2 ^1A1 -459.6761715858 3 ^1A1 -459.6729132401 1 ^3A1 -460.0450250399 2 ^3A1 -459.7265010712 3 ^3A1 -459.7238528462 1 ^1B1 -460.0698076504 2 ^1B1 -459.7958059833 3 ^1B1 -459.7267227133 1 ^3B1 -460.0909121178 2 ^3B1 -459.8130044134 3 ^3B1 -459.7437961169 1 ^1B2 -460.0698076504 2 ^1B2 -459.7958059833 3 ^1B2 -459.7267227133 1 ^3B2 -460.0909121178 2 ^3B2 -459.8130044134 3 ^3B2 -459.7437961169 1 ^1A2 -459.6761718683 2 ^1A2 -459.6744918867 3 ^1A2 -459.6239045950 1 ^3A2 -459.6969634669 2 ^3A2 -459.6724665009 3 ^3A2 -459.6510708150 Total SCF energy: -460.0672259617 Total RSTAR energy: -460.2759842719 Total CCSD energy: -460.2965847305 +=============================================================================+ | sym. | Exci. | CCSD Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.3791842 | 10.31813 | 83221.322 | 95.01 | | ^1A1 | 2 | 0.5941162 | 16.16672 | 130393.431 | 96.05 | | ^1A1 | 3 | 0.5962808 | 16.22563 | 130868.505 | 91.14 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.2302454 | 6.26530 | 50533.025 | 99.31 | | ^3A1 | 2 | 0.5469044 | 14.88203 | 120031.645 | 99.11 | | ^3A1 | 3 | 0.5503768 | 14.97652 | 120793.749 | 99.00 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.1991260 | 5.41849 | 43703.104 | 92.04 | | ^1B1 | 2 | 0.4777113 | 12.99918 | 104845.500 | 93.82 | | ^1B1 | 3 | 0.5451945 | 14.83550 | 119656.368 | 95.39 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.1810888 | 4.92768 | 39744.388 | 98.22 | | ^3B1 | 2 | 0.4609999 | 12.54445 | 101177.792 | 98.34 | | ^3B1 | 3 | 0.5292766 | 14.40235 | 116162.790 | 98.61 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.1991260 | 5.41849 | 43703.104 | 92.04 | | ^1B2 | 2 | 0.4777113 | 12.99918 | 104845.500 | 93.82 | | ^1B2 | 3 | 0.5451945 | 14.83550 | 119656.368 | 95.39 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.1810888 | 4.92768 | 39744.388 | 98.22 | | ^3B2 | 2 | 0.4609999 | 12.54445 | 101177.792 | 98.34 | | ^3B2 | 3 | 0.5292766 | 14.40235 | 116162.790 | 98.61 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.5941163 | 16.16673 | 130393.451 | 95.44 | | ^1A2 | 2 | 0.5953210 | 16.19951 | 130657.860 | 95.66 | | ^1A2 | 3 | 0.6444166 | 17.53547 | 141433.105 | 95.41 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.5750661 | 15.64835 | 126212.425 | 98.92 | | ^3A2 | 2 | 0.5966135 | 16.23468 | 130941.537 | 98.54 | | ^3A2 | 3 | 0.6197833 | 16.86516 | 136026.717 | 98.86 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -459.9174004849 2 ^1A1 -459.7024685397 3 ^1A1 -459.7003039437 1 ^3A1 -460.0663393246 2 ^3A1 -459.7496803103 3 ^3A1 -459.7462079095 1 ^1B1 -460.0974587350 2 ^1B1 -459.8188734778 3 ^1B1 -459.7513901985 1 ^3B1 -460.1154959729 2 ^3B1 -459.8355847855 3 ^3B1 -459.7673081122 1 ^1B2 -460.0974587350 2 ^1B2 -459.8188734778 3 ^1B2 -459.7513901985 1 ^3B2 -460.1154959729 2 ^3B2 -459.8355847855 3 ^3B2 -459.7673081122 1 ^1A2 -459.7024684471 2 ^1A2 -459.7012637115 3 ^1A2 -459.6521680839 1 ^3A2 -459.7215186026 2 ^3A2 -459.6999711825 3 ^3A2 -459.6768013999 Total SCF energy: -460.0672259617 Total RSTAR energy: -460.2965847305 Total CC3 energy: -460.3053721188 +=============================================================================+ | sym. | Exci. | CC3 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.3754853 | 10.21748 | 82409.507 | 94.15 | | ^1A1 | 2 | 0.5744526 | 15.63165 | 126077.767 | 48.17 | | ^1A1 | 3 | 0.5822910 | 15.84494 | 127798.105 | 22.57 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.2311150 | 6.28896 | 50723.887 | 99.23 | | ^3A1 | 2 | 0.5458908 | 14.85444 | 119809.174 | 98.92 | | ^3A1 | 3 | 0.5490187 | 14.93956 | 120495.678 | 98.79 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.1939650 | 5.27806 | 42570.403 | 90.21 | | ^1B1 | 2 | 0.4742616 | 12.90531 | 104088.380 | 92.05 | | ^1B1 | 3 | 0.5424168 | 14.75991 | 119046.734 | 93.89 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.1776132 | 4.83310 | 38981.601 | 97.81 | | ^3B1 | 2 | 0.4583877 | 12.47336 | 100604.476 | 97.73 | | ^3B1 | 3 | 0.5257848 | 14.30733 | 115396.429 | 97.12 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.1939650 | 5.27806 | 42570.403 | 90.21 | | ^1B2 | 2 | 0.4742616 | 12.90531 | 104088.380 | 92.05 | | ^1B2 | 3 | 0.5424168 | 14.75991 | 119046.734 | 93.89 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.1776132 | 4.83310 | 38981.601 | 97.81 | | ^3B2 | 2 | 0.4583877 | 12.47336 | 100604.476 | 97.73 | | ^3B2 | 3 | 0.5257848 | 14.30733 | 115396.429 | 97.12 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.5822853 | 15.84479 | 127796.847 | 14.35 | | ^1A2 | 2 | 0.5934500 | 16.14860 | 130247.228 | 94.82 | | ^1A2 | 3 | 0.5937515 | 16.15680 | 130313.381 | 85.45 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.5344275 | 14.54251 | 117293.271 | 3.30 | | ^3A2 | 2 | 0.5735964 | 15.60835 | 125889.865 | 98.69 | | ^3A2 | 3 | 0.5957144 | 16.21021 | 130744.199 | 98.34 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -459.9298867718 2 ^1A1 -459.7309195380 3 ^1A1 -459.7230811025 1 ^3A1 -460.0742570800 2 ^3A1 -459.7594813499 3 ^3A1 -459.7563534083 1 ^1B1 -460.1114070901 2 ^1B1 -459.8311105604 3 ^1B1 -459.7629552819 1 ^3B1 -460.1277588757 2 ^3B1 -459.8469843934 3 ^3B1 -459.7795872979 1 ^1B2 -460.1114070901 2 ^1B2 -459.8311105604 3 ^1B2 -459.7629552819 1 ^3B2 -460.1277588757 2 ^3B2 -459.8469843934 3 ^3B2 -459.7795872979 1 ^1A2 -459.7230868364 2 ^1A2 -459.7119220759 3 ^1A2 -459.7116206625 1 ^3A2 -459.7709446466 2 ^3A2 -459.7317756819 3 ^3A2 -459.7096577081 1 a.u. = 27.21138 eV. 1 a.u. = 219474.62934 cm-1. ******************************************************************************* ******************************************************************************* * * * * * END OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* CPU and wall time for CC : 1320.701 367.292 Date and time (Linux) : Thu Jan 16 08:49:11 2020 Host name : nazare094.cluster .-------------------------------------. | End of Coupled Cluster Section (CC) | `-------------------------------------' Total CPU time used in DALTON: 22 minutes 1 second Total wall time used in DALTON: 6 minutes 7 seconds Date and time (Linux) : Thu Jan 16 08:49:11 2020 Host name : nazare094.cluster