************************************************************************ *************** Dalton - An Electronic Structure Program *************** ************************************************************************ This is output from DALTON release Dalton2017.alpha (2017) ( Web site: http://daltonprogram.org ) ---------------------------------------------------------------------------- NOTE: Dalton is an experimental code for the evaluation of molecular properties using (MC)SCF, DFT, CI, and CC wave functions. The authors accept no responsibility for the performance of the code or for the correctness of the results. The code (in whole or part) is provided under a licence and is not to be reproduced for further distribution without the written permission of the authors or their representatives. See the home page "http://daltonprogram.org" for further information. If results obtained with this code are published, the appropriate citations would be both of: K. Aidas, C. Angeli, K. L. Bak, V. Bakken, R. Bast, L. Boman, O. Christiansen, R. Cimiraglia, S. Coriani, P. Dahle, E. K. Dalskov, U. Ekstroem, T. Enevoldsen, J. J. Eriksen, P. Ettenhuber, B. Fernandez, L. Ferrighi, H. Fliegl, L. Frediani, K. Hald, A. Halkier, C. Haettig, H. Heiberg, T. Helgaker, A. C. Hennum, H. Hettema, E. Hjertenaes, S. Hoest, I.-M. Hoeyvik, M. F. Iozzi, B. Jansik, H. J. Aa. Jensen, D. Jonsson, P. Joergensen, J. Kauczor, S. Kirpekar, T. Kjaergaard, W. Klopper, S. Knecht, R. Kobayashi, H. Koch, J. Kongsted, A. Krapp, K. Kristensen, A. Ligabue, O. B. Lutnaes, J. I. Melo, K. V. Mikkelsen, R. H. Myhre, C. Neiss, C. B. Nielsen, P. Norman, J. Olsen, J. M. H. Olsen, A. Osted, M. J. Packer, F. Pawlowski, T. B. Pedersen, P. F. Provasi, S. Reine, Z. Rinkevicius, T. A. Ruden, K. Ruud, V. Rybkin, P. Salek, C. C. M. Samson, A. Sanchez de Meras, T. Saue, S. P. A. Sauer, B. Schimmelpfennig, K. Sneskov, A. H. Steindal, K. O. Sylvester-Hvid, P. R. Taylor, A. M. Teale, E. I. Tellgren, D. P. Tew, A. J. Thorvaldsen, L. Thoegersen, O. Vahtras, M. A. Watson, D. J. D. Wilson, M. Ziolkowski and H. Agren, "The Dalton quantum chemistry program system", WIREs Comput. Mol. Sci. 2014, 4:269–284 (doi: 10.1002/wcms.1172) and Dalton, a Molecular Electronic Structure Program, Release Dalton2017.alpha (2017), see http://daltonprogram.org ---------------------------------------------------------------------------- Authors in alphabetical order (major contribution(s) in parenthesis): Kestutis Aidas, Vilnius University, Lithuania (QM/MM) Celestino Angeli, University of Ferrara, Italy (NEVPT2) Keld L. Bak, UNI-C, Denmark (AOSOPPA, non-adiabatic coupling, magnetic properties) Vebjoern Bakken, University of Oslo, Norway (DALTON; geometry optimizer, symmetry detection) Radovan Bast, UiT The Arctic U. of Norway, Norway (DALTON installation and execution frameworks) Pablo Baudin, University of Valencia, Spain (Cholesky excitation energies) Linus Boman, NTNU, Norway (Cholesky decomposition and subsystems) Ove Christiansen, Aarhus University, Denmark (CC module) Renzo Cimiraglia, University of Ferrara, Italy (NEVPT2) Sonia Coriani, University of Trieste, Italy (CC module, MCD in RESPONS) Janusz Cukras, University of Trieste, Italy (MChD in RESPONS) Paal Dahle, University of Oslo, Norway (Parallelization) Erik K. Dalskov, UNI-C, Denmark (SOPPA) Thomas Enevoldsen, Univ. of Southern Denmark, Denmark (SOPPA) Janus J. Eriksen, Aarhus University, Denmark (Polarizable embedding model, TDA) Rasmus Faber, University of Copenhagen, Denmark (Vib.avg. NMR with SOPPA, parallel AO-SOPPA) Berta Fernandez, U. of Santiago de Compostela, Spain (doublet spin, ESR in RESPONS) Lara Ferrighi, Aarhus University, Denmark (PCM Cubic response) Heike Fliegl, University of Oslo, Norway (CCSD(R12)) Luca Frediani, UiT The Arctic U. of Norway, Norway (PCM) Bin Gao, UiT The Arctic U. of Norway, Norway (Gen1Int library) Christof Haettig, Ruhr-University Bochum, Germany (CC module) Kasper Hald, Aarhus University, Denmark (CC module) Asger Halkier, Aarhus University, Denmark (CC module) Frederik Beyer Hansen, University of Copenhagen, Denmark (Parallel AO-SOPPA) Erik D. Hedegaard, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM) Hanne Heiberg, University of Oslo, Norway (geometry analysis, selected one-electron integrals) Trygve Helgaker, University of Oslo, Norway (DALTON; ABACUS, ERI, DFT modules, London, and much more) Alf Christian Hennum, University of Oslo, Norway (Parity violation) Hinne Hettema, University of Auckland, New Zealand (quadratic response in RESPONS; SIRIUS supersymmetry) Eirik Hjertenaes, NTNU, Norway (Cholesky decomposition) Pi A. B. Haase, University of Copenhagen, Denmark (Triplet AO-SOPPA) Maria Francesca Iozzi, University of Oslo, Norway (RPA) Brano Jansik Technical Univ. of Ostrava Czech Rep. (DFT cubic response) Hans Joergen Aa. Jensen, Univ. of Southern Denmark, Denmark (DALTON; SIRIUS, RESPONS, ABACUS modules, London, and much more) Dan Jonsson, UiT The Arctic U. of Norway, Norway (cubic response in RESPONS module) Poul Joergensen, Aarhus University, Denmark (RESPONS, ABACUS, and CC modules) Maciej Kaminski, University of Warsaw, Poland (CPPh in RESPONS) Joanna Kauczor, Linkoeping University, Sweden (Complex polarization propagator (CPP) module) Sheela Kirpekar, Univ. of Southern Denmark, Denmark (Mass-velocity & Darwin integrals) Wim Klopper, KIT Karlsruhe, Germany (R12 code in CC, SIRIUS, and ABACUS modules) Stefan Knecht, ETH Zurich, Switzerland (Parallel CI and MCSCF) Rika Kobayashi, Australian National Univ., Australia (DIIS in CC, London in MCSCF) Henrik Koch, NTNU, Norway (CC module, Cholesky decomposition) Jacob Kongsted, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM) Andrea Ligabue, University of Modena, Italy (CTOCD, AOSOPPA) Nanna H. List Univ. of Southern Denmark, Denmark (Polarizable embedding model) Ola B. Lutnaes, University of Oslo, Norway (DFT Hessian) Juan I. Melo, University of Buenos Aires, Argentina (LRESC, Relativistic Effects on NMR Shieldings) Kurt V. Mikkelsen, University of Copenhagen, Denmark (MC-SCRF and QM/MM) Rolf H. Myhre, NTNU, Norway (Cholesky, subsystems and ECC2) Christian Neiss, Univ. Erlangen-Nuernberg, Germany (CCSD(R12)) Christian B. Nielsen, University of Copenhagen, Denmark (QM/MM) Patrick Norman, Linkoeping University, Sweden (Cubic response and complex frequency response in RESPONS) Jeppe Olsen, Aarhus University, Denmark (SIRIUS CI/density modules) Jogvan Magnus H. Olsen, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM) Anders Osted, Copenhagen University, Denmark (QM/MM) Martin J. Packer, University of Sheffield, UK (SOPPA) Filip Pawlowski, Kazimierz Wielki University, Poland (CC3) Morten N. Pedersen, Univ. of Southern Denmark, Denmark (Polarizable embedding model) Thomas B. Pedersen, University of Oslo, Norway (Cholesky decomposition) Patricio F. Provasi, University of Northeastern, Argentina (Analysis of coupling constants in localized orbitals) Zilvinas Rinkevicius, KTH Stockholm, Sweden (open-shell DFT, ESR) Elias Rudberg, KTH Stockholm, Sweden (DFT grid and basis info) Torgeir A. Ruden, University of Oslo, Norway (Numerical derivatives in ABACUS) Kenneth Ruud, UiT The Arctic U. of Norway, Norway (DALTON; ABACUS magnetic properties and much more) Pawel Salek, KTH Stockholm, Sweden (DALTON; DFT code) Claire C. M. Samson University of Karlsruhe Germany (Boys localization, r12 integrals in ERI) Alfredo Sanchez de Meras, University of Valencia, Spain (CC module, Cholesky decomposition) Trond Saue, Paul Sabatier University, France (direct Fock matrix construction) Stephan P. A. Sauer, University of Copenhagen, Denmark (SOPPA(CCSD), SOPPA prop., AOSOPPA, vibrational g-factors) Bernd Schimmelpfennig, Forschungszentrum Karlsruhe, Germany (AMFI module) Kristian Sneskov, Aarhus University, Denmark (Polarizable embedding model, QM/MM) Arnfinn H. Steindal, UiT The Arctic U. of Norway, Norway (parallel QM/MM, Polarizable embedding model) Casper Steinmann, Univ. of Southern Denmark, Denmark (QFIT, Polarizable embedding model) K. O. Sylvester-Hvid, University of Copenhagen, Denmark (MC-SCRF) Peter R. Taylor, VLSCI/Univ. of Melbourne, Australia (Symmetry handling ABACUS, integral transformation) Andrew M. Teale, University of Nottingham, England (DFT-AC, DFT-D) David P. Tew, University of Bristol, England (CCSD(R12)) Olav Vahtras, KTH Stockholm, Sweden (triplet response, spin-orbit, ESR, TDDFT, open-shell DFT) David J. Wilson, La Trobe University, Australia (DFT Hessian and DFT magnetizabilities) Hans Agren, KTH Stockholm, Sweden (SIRIUS module, RESPONS, MC-SCRF solvation model) -------------------------------------------------------------------------------- Date and time (Linux) : Thu Jan 16 09:59:18 2020 Host name : nazare094.cluster * Work memory size : 1280000000 = 9.537 gigabytes. * Directories for basis set searches: 1) /home/CEISAM/jacquemin-d/TITOU/HCl/TZ 2) /home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis Compilation information ----------------------- Who compiled | blondel-a Host | jaws.cluster System | Linux-3.10.0-862.9.1.el7.x86_64 CMake generator | Unix Makefiles Processor | x86_64 64-bit integers | ON MPI | OFF Fortran compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/ifort Fortran compiler version | ifort (IFORT) 18.0.3 20180410 C compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/icc C compiler version | icc (ICC) 18.0.3 20180410 C++ compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/icpc C++ compiler version | icpc (ICC) 18.0.3 20180410 Static linking | ON Last Git revision | 9303ffee678b31bc7478a34c517e03bc6fdd0083 Git branch | master Configuration time | 2018-07-26 15:11:23.544354 Content of the .dal input file ---------------------------------- **DALTON INPUT .RUN WAVE FUNCTIONS **INTEGRALS .DIPLEN .DEROVL .DERHAM **WAVE FUNCTIONS .CC *CC INP .CC2 .CCSD .CC3 *CCEXCI .NCCEXCI 3 3 3 3 3 3 3 3 **END OF DALTON INPUT Content of the .mol file ---------------------------- BASIS cc-pVTZ CO/Scan Dalton Run w/o symmetry AtomTypes=2 Charge=0 Cartesian Charge=1.0 Atoms=1 H 0.0000000 0.0000000000 0.000 Charge=17.0 Atoms=1 Cl 0.00000000 0.0000000000 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 09:59:18 2020 Host name : nazare094.cluster Title lines from ".mol" input file: CO/Scan Dalton Run w/o symmetry Print level on unit LUPRI = 2 is 0 Print level on unit LUW4 = 2 is 5 @ (Integral direct) CC calculation. @ This is a combination run starting with @ a restricted, closed shell Hartree-Fock calculation Initial molecular orbitals are obtained according to ".MOSTART EWMO " input option Wave function specification ============================ For the specification of the Coupled Cluster: see later. @ Wave function type --- CC --- @ Number of closed shell electrons 18 @ Number of electrons in active shells 0 @ Total charge of the molecule 0 @ Spin multiplicity and 2 M_S 1 0 @ Total number of symmetries 4 (point group: C2v) @ Reference state symmetry 1 (irrep name : A1 ) Orbital specifications ====================== @ Abelian symmetry species All | 1 2 3 4 @ | A1 B1 B2 A2 --- | --- --- --- --- @ Total number of orbitals 54 | 26 12 12 4 @ Number of basis functions 54 | 26 12 12 4 ** Automatic occupation of RHF orbitals ** -- Initial occupation of symmetries is determined from extended Huckel guess. -- Initial occupation of symmetries is : @ Occupied SCF orbitals 9 | 5 2 2 0 Maximum number of Fock iterations 0 Maximum number of DIIS iterations 60 Maximum number of QC-SCF iterations 60 Threshold for SCF convergence 1.00D-06 Changes of defaults for CC: --------------------------- -Iterative triple excitations included -Excitation energies calculated *********************************************** ***** DIIS acceleration of SCF iterations ***** *********************************************** C1-DIIS algorithm; max error vectors = 8 Automatic occupation of symmetries with 18 electrons. Iter Total energy Error norm Delta(E) SCF occupation ----------------------------------------------------------------------------- Calculating AOSUPINT (Precalculated AO two-electron integrals are transformed to P-supermatrix elements. Threshold for discarding integrals : 1.00D-12 ) @ 1 -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 : 0.113 0.028 .-----------------------------------. | --- Final results from SIRIUS --- | `-----------------------------------' @ Spin multiplicity: 1 @ Spatial symmetry: 1 ( irrep A1 in C2v ) @ Total charge of molecule: 0 @ Final HF energy: -460.067225961737 @ Nuclear repulsion: 5.666666666667 @ Electronic energy: -465.733892628404 @ Final gradient norm: 0.000000689529 Date and time (Linux) : Thu Jan 16 09:59:18 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 09:59:18 2020 Host name : nazare094.cluster NOTE: 1 informational messages have been issued. Check output, result, and error files for "INFO". .---------------------------------------. | End of Wave Function Section (SIRIUS) | `---------------------------------------' .------------------------------------------. | Starting in Coupled Cluster Section (CC) | `------------------------------------------' ******************************************************************************* ******************************************************************************* * * * * * START OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 145 Number of t2 amplitudes : 22515 Total number of amplitudes in ccsd : 22660 Iter. 1: Coupled cluster MP2 energy : -460.3166794738281737 Iter. 1: Coupled cluster CC2 energy : -460.3166572651342676 Iter. 2: Coupled cluster CC2 energy : -460.3178267367153467 Iter. 3: Coupled cluster CC2 energy : -460.3179427549362117 Iter. 4: Coupled cluster CC2 energy : -460.3179219710701773 Iter. 5: Coupled cluster CC2 energy : -460.3179205003484071 Iter. 6: Coupled cluster CC2 energy : -460.3179220378449941 Iter. 7: Coupled cluster CC2 energy : -460.3179219810499490 Iter. 8: Coupled cluster CC2 energy : -460.3179219420209733 Iter. 9: Coupled cluster CC2 energy : -460.3179219519956860 CC2 energy converged to within 0.10D-07 is -460.317921951996 Final 2-norm of the CC vector function: 3.36170739D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -460.0672259617 Total MP2 energy: -460.3166794738 Total CC2 energy: -460.3179219520 +--------------------------------------------+ ! Calculating singlet intermediates for CCLR ! +--------------------------------------------+ E-intermediates calculated Fock-intermediate calculated ******************************************************************* * * *---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------* * * *---------- CALCULATION OF EXCITATION ENERGIES >---------* * * ******************************************************************* +--------------------------+ ! CC2 Excitation Energies ! +--------------------------+ -------------------------- Symmetry class Nr.: 1 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 22660 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 85 Start vector guessed from diagonal ... selected element no. 86 Start vector guessed from diagonal ... selected element no.136 SYMMETRY CLASS NR. 1 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3811773371 10.3723629724 2 0.5993284585 16.3085569519 3 0.6025087218 16.3950963197 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -459.936744614878478 @@ 1 2 -459.718593493508024 @@ 1 3 -459.715413230160891 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.3724 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.0783 % Double Excitation Contribution : 2.9217 % ||T1||/||T2|| : 5.7643 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 85 | | 0.959302 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 5 5 | 85 85 | 3655 | -0.058696 | | 1 1 1 1 | 3 1 5 5 | 87 85 | 3826 | -0.038662 | | 1 1 1 1 | 6 1 5 5 | 90 85 | 4090 | -0.041924 | | 2 1 2 1 | 2 1 2 4 | 117 64 | 6850 | 0.037178 | | 3 1 3 1 | 2 1 2 4 | 137 64 | 9380 | 0.037178 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9642 Printed all single excitations greater than 0.197057 Printed all double excitations greater than 0.034186 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.3086 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.5024 % Double Excitation Contribution : 2.4976 % ||T1||/||T2|| : 6.2481 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 2 | 116 | | -0.688093 | | 3 3 | 1 2 | 136 | | 0.688104 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 1 2 5 | 116 85 | 6755 | 0.035020 | | 3 1 3 1 | 1 1 2 5 | 136 85 | 9265 | -0.035017 | | 2 2 2 2 | 1 1 2 2 | 116 116 | 6786 | 0.041184 | | 3 3 3 3 | 1 1 2 2 | 136 136 | 9316 | -0.041188 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9761 Printed all single excitations greater than 0.197487 Printed all double excitations greater than 0.031607 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.3951 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.7354 % Double Excitation Contribution : 3.2646 % ||T1||/||T2|| : 5.4435 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 5 | 86 | | 0.873110 | | 1 1 | 3 5 | 87 | | 0.250606 | | 2 2 | 2 2 | 117 | | -0.219705 | | 3 3 | 2 2 | 137 | | -0.219701 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 2 5 4 | 86 65 | 3720 | 0.041072 | | 1 1 1 1 | 2 1 5 5 | 86 85 | 3740 | -0.064137 | | 1 1 1 1 | 6 1 5 5 | 90 85 | 4090 | -0.038431 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9638 Printed all single excitations greater than 0.196708 Printed all double excitations greater than 0.036136 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 45175 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 85 Start vector guessed from diagonal ... selected element no. 86 Start vector guessed from diagonal ... selected element no.136 SYMMETRY CLASS NR. 1 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2308701207 6.2822955574 2 0.5493318160 14.9480791039 3 0.5517786243 15.0146601460 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -460.087051831279780 @@ 1 2 -459.768590135995225 @@ 1 3 -459.766143327647342 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.2823 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.5023 % Double Excitation Contribution (+/-): 0.1332 % / 0.3645 % ||T1||/||T2|| : 14.1398 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 85 | | 0.947753 | | 1 1 | 2 5 | 86 | | 0.248995 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 5 4 | 85 64 | (-) 3634 | 0.015837 | | 1 1 1 1 | 2 1 5 4 | 86 64 | (-) 3719 | 0.016794 | | 2 1 2 1 | 2 1 2 4 | 117 64 | (-) 6850 | 0.015789 | | 3 1 3 1 | 2 1 2 4 | 137 64 | (-) 9380 | 0.015789 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9804 Printed all single excitations greater than 0.199502 Printed all double excitations greater than 0.014109 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.9481 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3423 % Double Excitation Contribution (+/-): 0.2147 % / 0.4430 % ||T1||/||T2|| : 12.2900 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 5 | 86 | | 0.383400 | | 2 2 | 1 2 | 116 | | 0.605197 | | 3 3 | 1 2 | 136 | | 0.605213 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 1 2 5 | 116 85 | (-) 6755 | 0.021121 | | 3 1 3 1 | 1 1 2 5 | 136 85 | (-) 9265 | 0.021126 | | 3 2 3 2 | 1 1 2 2 | 136 116 | (+) 9296 | -0.021494 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9386 Printed all single excitations greater than 0.199341 Printed all double excitations greater than 0.016220 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.0147 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3462 % Double Excitation Contribution (+/-): 0.2017 % / 0.4522 % ||T1||/||T2|| : 12.3268 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 5 | 86 | | 0.853319 | | 2 2 | 1 2 | 116 | | -0.282622 | | 3 3 | 1 2 | 136 | | -0.282634 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 2 5 4 | 85 65 | (-) 3635 | 0.018543 | | 2 1 2 1 | 1 2 2 5 | 116 86 | (-) 6756 | -0.017224 | | 3 1 3 1 | 1 2 2 5 | 136 86 | (-) 9266 | -0.017224 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9428 Printed all single excitations greater than 0.199345 Printed all double excitations greater than 0.016172 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 20600 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 72 Start vector guessed from diagonal ... selected element no. 73 Start vector guessed from diagonal ... selected element no. 74 SYMMETRY CLASS NR. 2 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2056439903 5.5958576306 2 0.4795169525 13.0483200289 3 0.5484404803 14.9238246262 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -460.112277961693167 @@ 2 2 -459.838404999524187 @@ 2 3 -459.769481471680194 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.5959 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.7563 % Double Excitation Contribution : 4.2437 % ||T1||/||T2|| : 4.7502 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 2 | 72 | | 0.957765 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 21 2 5 | 11 105 | 10411 | -0.045156 | | 1 1 2 1 | 9 20 2 5 | 80 104 | 10380 | -0.113227 | | 1 1 2 1 | 10 20 2 5 | 81 104 | 10381 | -0.045446 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9666 Printed all single excitations greater than 0.195710 Printed all double excitations greater than 0.041200 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.0483 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.6117 % Double Excitation Contribution : 4.3883 % ||T1||/||T2|| : 4.6677 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 2 2 | 73 | | 0.941526 | +-----------------------------------------------------------------------------+ | 2 2 1 2 | 5 1 3 1 | 25 106 | 10525 | -0.106641 | | 1 2 2 2 | 6 1 1 1 | 56 106 | 10556 | -0.072781 | | 1 2 2 2 | 5 1 2 1 | 76 106 | 10576 | -0.053098 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9518 Printed all single excitations greater than 0.195562 Printed all double excitations greater than 0.041897 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.9238 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.7531 % Double Excitation Contribution : 3.2469 % ||T1||/||T2|| : 5.4588 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 3 2 | 74 | | 0.964268 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 9 20 2 5 | 80 104 | 10380 | -0.037531 | | 2 2 1 2 | 1 3 1 1 | 1 108 | 10701 | -0.067931 | | 2 2 1 2 | 1 3 3 1 | 21 108 | 10721 | -0.048573 | | 2 2 1 2 | 1 5 5 1 | 41 110 | 10941 | 0.037012 | | 1 3 2 3 | 15 5 2 2 | 86 140 | 13986 | -0.037012 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9700 Printed all single excitations greater than 0.196726 Printed all double excitations greater than 0.036038 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 41100 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 72 Start vector guessed from diagonal ... selected element no. 73 Start vector guessed from diagonal ... selected element no. 74 SYMMETRY CLASS NR. 2 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1847464178 5.0272057558 2 0.4622886687 12.5795145806 3 0.5315245468 14.4635186608 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -460.133175534210068 @@ 2 2 -459.855633283268617 @@ 2 3 -459.786397405167008 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.0272 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9381 % Double Excitation Contribution (+/-): 0.2110 % / 0.8509 % ||T1||/||T2|| : 9.6526 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 2 | 72 | | 0.966068 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 21 2 5 | 11 105 | (-) 10411 | 0.025512 | | 1 1 2 1 | 9 20 2 5 | 80 104 | (-) 10380 | 0.047122 | | 1 1 2 1 | 10 20 2 5 | 81 104 | (-) 10381 | 0.021280 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9678 Printed all single excitations greater than 0.198935 Printed all double excitations greater than 0.020610 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.5795 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6968 % Double Excitation Contribution (+/-): 0.3971 % / 0.9062 % ||T1||/||T2|| : 8.7024 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 2 2 | 73 | | 0.922688 | | 1 2 | 3 2 | 74 | | 0.280674 | +-----------------------------------------------------------------------------+ | 2 2 1 2 | 5 1 3 1 | 25 106 | (+) 10525 | -0.042355 | | 2 2 1 2 | 5 1 3 1 | 25 106 | (-) 10525 | 0.048826 | | 1 2 2 2 | 6 1 1 1 | 56 106 | (-) 10556 | 0.026254 | | 1 2 2 2 | 5 1 2 1 | 76 106 | (-) 10576 | 0.025239 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9673 Printed all single excitations greater than 0.198692 Printed all double excitations greater than 0.022832 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.4635 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9551 % Double Excitation Contribution (+/-): 0.3032 % / 0.7417 % ||T1||/||T2|| : 9.7314 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 2 2 | 73 | | -0.255467 | | 1 2 | 3 2 | 74 | | 0.950156 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 9 20 2 5 | 80 104 | (-) 10380 | 0.022304 | | 2 2 1 2 | 5 1 3 1 | 25 106 | (+) 10525 | 0.025043 | | 2 2 1 2 | 5 1 3 1 | 25 106 | (-) 10525 | -0.021322 | | 2 2 1 2 | 1 3 1 1 | 1 108 | (-) 10701 | 0.025842 | | 2 2 1 2 | 1 3 3 1 | 21 108 | (-) 10721 | 0.023657 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9853 Printed all single excitations greater than 0.198952 Printed all double excitations greater than 0.020444 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 20600 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 80 Start vector guessed from diagonal ... selected element no. 81 Start vector guessed from diagonal ... selected element no. 82 SYMMETRY CLASS NR. 3 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2056439903 5.5958576306 2 0.4795169525 13.0483200289 3 0.5484404803 14.9238246262 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -460.112277961693167 @@ 3 2 -459.838404999524187 @@ 3 3 -459.769481471680251 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.5959 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.7563 % Double Excitation Contribution : 4.2437 % ||T1||/||T2|| : 4.7502 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 2 | 80 | | 0.957765 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 10 1 4 2 | 40 116 | 11540 | -0.113227 | | 3 2 1 2 | 1 1 5 2 | 41 116 | 11541 | -0.045446 | | 1 2 3 2 | 12 1 2 2 | 91 116 | 11591 | -0.045156 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9666 Printed all single excitations greater than 0.195710 Printed all double excitations greater than 0.041200 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.0483 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.6117 % Double Excitation Contribution : 4.3883 % ||T1||/||T2|| : 4.6677 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 2 2 | 81 | | 0.941526 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 6 3 2 2 | 16 118 | 11716 | -0.053098 | | 3 2 1 2 | 6 3 4 2 | 36 118 | 11736 | -0.072781 | | 1 2 3 2 | 6 2 2 2 | 85 117 | 11685 | -0.106641 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9518 Printed all single excitations greater than 0.195562 Printed all double excitations greater than 0.041897 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.9238 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.7531 % Double Excitation Contribution : 3.2469 % ||T1||/||T2|| : 5.4588 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 3 2 | 82 | | 0.964268 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 17 16 2 4 | 96 79 | 7896 | -0.037012 | | 3 2 1 2 | 10 1 4 2 | 40 116 | 11540 | -0.037531 | | 3 2 1 2 | 1 7 1 2 | 1 122 | 12101 | -0.037012 | | 1 2 3 2 | 3 4 1 2 | 61 119 | 11861 | -0.048573 | | 1 2 3 2 | 2 4 2 2 | 81 119 | 11881 | -0.067931 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9700 Printed all single excitations greater than 0.196726 Printed all double excitations greater than 0.036038 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 41100 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 80 Start vector guessed from diagonal ... selected element no. 81 Start vector guessed from diagonal ... selected element no. 82 SYMMETRY CLASS NR. 3 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1847464178 5.0272057558 2 0.4622886687 12.5795145806 3 0.5315245468 14.4635186608 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -460.133175534210068 @@ 3 2 -459.855633283268617 @@ 3 3 -459.786397405167008 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.0272 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9381 % Double Excitation Contribution (+/-): 0.2110 % / 0.8509 % ||T1||/||T2|| : 9.6526 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 2 | 80 | | 0.966068 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 10 1 4 2 | 40 116 | (-) 11540 | 0.047122 | | 3 2 1 2 | 1 1 5 2 | 41 116 | (-) 11541 | 0.021280 | | 1 2 3 2 | 12 1 2 2 | 91 116 | (-) 11591 | 0.025512 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9678 Printed all single excitations greater than 0.198935 Printed all double excitations greater than 0.020610 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.5795 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6968 % Double Excitation Contribution (+/-): 0.3971 % / 0.9062 % ||T1||/||T2|| : 8.7024 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 2 2 | 81 | | 0.922688 | | 1 3 | 3 2 | 82 | | 0.280674 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 6 3 2 2 | 16 118 | (-) 11716 | 0.025239 | | 3 2 1 2 | 6 3 4 2 | 36 118 | (-) 11736 | 0.026254 | | 1 2 3 2 | 6 2 2 2 | 85 117 | (+) 11685 | -0.042355 | | 1 2 3 2 | 6 2 2 2 | 85 117 | (-) 11685 | 0.048826 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9673 Printed all single excitations greater than 0.198692 Printed all double excitations greater than 0.022832 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.4635 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9551 % Double Excitation Contribution (+/-): 0.3032 % / 0.7417 % ||T1||/||T2|| : 9.7314 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 2 2 | 81 | | -0.255467 | | 1 3 | 3 2 | 82 | | 0.950156 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 10 1 4 2 | 40 116 | (-) 11540 | 0.022304 | | 1 2 3 2 | 6 2 2 2 | 85 117 | (+) 11685 | 0.025043 | | 1 2 3 2 | 6 2 2 2 | 85 117 | (-) 11685 | -0.021322 | | 1 2 3 2 | 3 4 1 2 | 61 119 | (-) 11861 | 0.023657 | | 1 2 3 2 | 2 4 2 2 | 81 119 | (-) 11881 | 0.025842 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9853 Printed all single excitations greater than 0.198952 Printed all double excitations greater than 0.020444 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 18760 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 31 Start vector guessed from diagonal ... selected element no. 51 Start vector guessed from diagonal ... selected element no. 32 SYMMETRY CLASS NR. 4 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5993283096 16.3085528995 2 0.6010304838 16.3548714160 3 0.6511126744 17.7176771473 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -459.718593642428800 @@ 4 2 -459.716891468217909 @@ 4 3 -459.666809277588015 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.3086 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.0972 % Double Excitation Contribution : 2.9028 % ||T1||/||T2|| : 5.7836 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 2 | 51 | | 0.686658 | | 3 2 | 1 2 | 31 | | 0.686676 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 6 12 1 4 | 26 75 | 14466 | -0.044384 | | 2 1 3 1 | 5 11 2 4 | 55 74 | 14435 | -0.034950 | | 2 1 3 1 | 6 12 1 4 | 46 75 | 14486 | -0.037815 | | 4 2 1 2 | 3 8 4 2 | 15 123 | 17335 | -0.034948 | | 4 2 1 2 | 2 9 2 2 | 6 124 | 17386 | -0.044383 | | 2 2 3 2 | 6 8 1 2 | 46 123 | 17366 | -0.037814 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9758 Printed all single excitations greater than 0.197076 Printed all double excitations greater than 0.034075 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.3549 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.2135 % Double Excitation Contribution : 2.7865 % ||T1||/||T2|| : 5.9065 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 2 | 51 | | 0.680895 | | 3 2 | 1 2 | 31 | | -0.680875 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 6 12 1 4 | 26 75 | 14466 | 0.035577 | | 2 1 3 1 | 5 11 2 4 | 55 74 | 14435 | 0.035000 | | 2 1 3 1 | 6 12 1 4 | 46 75 | 14486 | 0.035577 | | 4 2 1 2 | 3 8 4 2 | 15 123 | 17335 | -0.034999 | | 4 2 1 2 | 2 9 2 2 | 6 124 | 17386 | -0.035579 | | 2 2 3 2 | 6 8 1 2 | 46 123 | 17366 | -0.035579 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9668 Printed all single excitations greater than 0.197194 Printed all double excitations greater than 0.033386 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.7177 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.2771 % Double Excitation Contribution : 2.7229 % ||T1||/||T2|| : 5.9771 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 2 2 | 52 | | -0.678116 | | 3 2 | 2 2 | 32 | | 0.678089 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 4 4 | 32 31 | 3032 | 0.009756 | | 3 2 1 1 | 2 1 5 4 | 42 31 | 3042 | -0.007405 | | 3 2 1 1 | 1 2 4 4 | 31 32 | 3131 | -0.009756 | | 3 2 1 1 | 2 2 5 4 | 42 32 | 3142 | 0.011029 | | 3 2 1 1 | 1 2 4 5 | 31 42 | 4131 | 0.007405 | | 3 2 1 1 | 2 2 4 5 | 32 42 | 4132 | -0.011031 | | 1 2 3 1 | 14 2 1 4 | 72 32 | 3172 | -0.008703 | | 1 2 3 1 | 15 2 1 4 | 73 32 | 3173 | -0.010889 | | 1 2 3 1 | 18 2 1 4 | 76 32 | 3176 | 0.031403 | | 1 2 3 1 | 19 2 1 4 | 77 32 | 3177 | 0.013947 | | 1 2 3 1 | 4 2 2 4 | 83 32 | 3183 | -0.006657 | | 1 2 3 1 | 18 2 2 4 | 97 32 | 3197 | -0.031403 | | 1 2 3 1 | 19 2 2 4 | 98 32 | 3198 | 0.006657 | | 1 2 3 1 | 5 2 2 5 | 84 42 | 4184 | 0.013292 | | 1 2 3 1 | 20 2 2 5 | 99 42 | 4199 | 0.013292 | | 1 2 3 1 | 14 3 1 5 | 72 43 | 4272 | 0.010554 | | 3 1 1 2 | 2 5 4 1 | 32 55 | 5432 | 0.031404 | | 3 1 1 2 | 2 6 4 1 | 32 56 | 5532 | -0.006657 | | 3 1 1 2 | 2 7 5 1 | 42 57 | 5642 | -0.013292 | | 3 1 1 2 | 2 9 4 2 | 32 80 | 7932 | 0.008704 | | 3 1 1 2 | 3 9 5 2 | 43 80 | 7943 | -0.010555 | | 3 1 1 2 | 2 10 4 2 | 32 81 | 8032 | 0.010890 | | 3 1 1 2 | 2 13 4 2 | 32 84 | 8332 | 0.031405 | | 3 1 1 2 | 2 14 4 2 | 32 85 | 8432 | -0.013948 | | 3 1 1 2 | 2 20 4 2 | 32 91 | 9032 | -0.006657 | | 3 1 1 2 | 2 21 5 2 | 42 92 | 9142 | 0.013293 | | 1 1 3 2 | 14 5 1 1 | 72 55 | 5472 | -0.022896 | | 1 1 3 2 | 17 5 1 1 | 75 55 | 5475 | 0.008455 | | 1 1 3 2 | 3 5 2 1 | 82 55 | 5482 | -0.006744 | | 1 1 3 2 | 18 9 1 2 | 76 80 | 7976 | -0.022897 | | 1 1 3 2 | 19 9 1 2 | 77 80 | 7977 | -0.006936 | | 1 1 3 2 | 18 9 2 2 | 97 80 | 7997 | 0.022897 | | 1 1 3 2 | 18 12 1 2 | 76 83 | 8276 | 0.008455 | | 1 1 3 2 | 18 12 2 2 | 97 83 | 8297 | -0.008455 | | 1 1 3 2 | 14 13 1 2 | 72 84 | 8372 | -0.022896 | | 1 1 3 2 | 17 13 1 2 | 75 84 | 8375 | 0.008455 | | 1 1 3 2 | 3 13 2 2 | 82 84 | 8382 | -0.006744 | | 1 1 3 2 | 14 14 1 2 | 72 85 | 8472 | 0.006936 | | 1 1 3 2 | 18 19 1 2 | 76 90 | 8976 | -0.006744 | | 1 1 3 2 | 18 19 2 2 | 97 90 | 8997 | 0.006744 | | 4 1 1 1 | 1 11 5 2 | 17 32 | 11877 | -0.017345 | | 4 1 1 1 | 1 14 1 4 | 1 77 | 14561 | 0.008650 | | 4 1 1 1 | 3 14 1 4 | 3 77 | 14563 | 0.017344 | | 4 1 1 1 | 4 14 1 4 | 4 77 | 14564 | 0.009333 | | 4 1 1 1 | 4 14 5 4 | 20 77 | 14580 | -0.027293 | | 4 1 1 1 | 3 15 3 4 | 11 78 | 14631 | -0.014840 | | 4 1 1 1 | 4 15 3 4 | 12 78 | 14632 | -0.009743 | | 4 1 1 1 | 2 15 4 4 | 14 78 | 14634 | 0.007349 | | 4 1 1 1 | 4 15 4 4 | 16 78 | 14636 | -0.010892 | | 4 1 1 1 | 4 17 4 4 | 16 80 | 14756 | 0.009785 | | 4 1 1 1 | 1 17 5 4 | 17 80 | 14757 | 0.007146 | | 4 1 1 1 | 2 21 4 4 | 14 84 | 14994 | -0.007486 | | 4 1 1 1 | 1 6 5 5 | 17 90 | 15357 | 0.009728 | | 3 1 2 1 | 7 4 1 3 | 27 46 | 12727 | -0.007660 | | 3 1 2 1 | 6 12 1 4 | 26 75 | 14466 | 0.009775 | | 3 1 2 1 | 1 14 1 4 | 21 77 | 14581 | -0.015960 | | 3 1 2 1 | 3 14 1 4 | 23 77 | 14583 | 0.011128 | | 3 1 2 1 | 6 14 1 4 | 26 77 | 14586 | 0.007387 | | 3 1 2 1 | 2 14 2 4 | 32 77 | 14592 | 0.007660 | | 3 1 2 1 | 6 17 2 4 | 36 80 | 14776 | 0.010944 | | 3 1 2 1 | 7 17 2 4 | 37 80 | 14777 | 0.010513 | | 3 1 2 1 | 6 1 1 5 | 26 85 | 15066 | -0.007095 | | 3 1 2 1 | 7 1 1 5 | 27 85 | 15067 | 0.008421 | | 3 1 2 1 | 2 3 2 5 | 32 87 | 15192 | 0.010892 | | 3 1 2 1 | 6 5 1 5 | 26 89 | 15306 | 0.006712 | | 3 1 2 1 | 10 5 1 5 | 30 89 | 15310 | -0.007910 | | 2 1 3 1 | 7 10 2 2 | 57 31 | 11857 | 0.017345 | | 2 1 3 1 | 7 4 1 3 | 47 46 | 12747 | 0.007660 | | 2 1 3 1 | 7 11 2 4 | 57 74 | 14437 | 0.007571 | | 2 1 3 1 | 6 12 1 4 | 46 75 | 14486 | 0.009775 | | 2 1 3 1 | 9 13 2 4 | 59 76 | 14559 | -0.008056 | | 2 1 3 1 | 1 14 2 4 | 51 77 | 14611 | -0.023947 | | 2 1 3 1 | 2 14 2 4 | 52 77 | 14612 | -0.009743 | | 2 1 3 1 | 4 14 2 4 | 54 77 | 14614 | 0.008208 | | 2 1 3 1 | 6 14 2 4 | 56 77 | 14616 | 0.010892 | | 2 1 3 1 | 7 14 2 4 | 57 77 | 14617 | 0.007139 | | 2 1 3 1 | 5 16 1 4 | 45 79 | 14725 | 0.030292 | | 2 1 3 1 | 6 16 1 4 | 46 79 | 14726 | 0.014882 | | 2 1 3 1 | 8 16 1 4 | 48 79 | 14728 | -0.010353 | | 2 1 3 1 | 2 3 2 5 | 52 87 | 15212 | -0.010892 | | 4 2 1 2 | 1 8 5 2 | 17 123 | 17337 | -0.007571 | | 4 2 1 2 | 2 9 2 2 | 6 124 | 17386 | -0.009774 | | 4 2 1 2 | 3 10 5 2 | 19 125 | 17459 | 0.008056 | | 3 2 2 2 | 1 10 1 2 | 21 125 | 17461 | -0.008651 | | 3 2 2 2 | 3 10 1 2 | 23 125 | 17463 | 0.017345 | | 3 2 2 2 | 4 10 1 2 | 24 125 | 17464 | -0.009333 | | 3 2 2 2 | 10 10 2 2 | 40 125 | 17480 | 0.027297 | | 2 2 3 2 | 6 8 1 2 | 46 123 | 17366 | -0.009774 | | 2 2 3 2 | 1 10 1 2 | 41 125 | 17481 | 0.015960 | | 2 2 3 2 | 3 10 1 2 | 43 125 | 17483 | -0.011129 | | 2 2 3 2 | 6 10 1 2 | 46 125 | 17486 | -0.007387 | | 2 2 3 2 | 2 10 2 2 | 52 125 | 17492 | 0.007660 | | 4 3 1 3 | 3 1 3 1 | 11 126 | 17511 | 0.014841 | | 4 3 1 3 | 4 1 3 1 | 12 126 | 17512 | 0.009743 | | 4 3 1 3 | 2 1 4 1 | 14 126 | 17514 | -0.007349 | | 4 3 1 3 | 4 1 4 1 | 16 126 | 17516 | 0.010893 | | 4 3 1 3 | 1 3 2 1 | 5 128 | 17625 | -0.030292 | | 4 3 1 3 | 2 3 2 1 | 6 128 | 17626 | -0.014882 | | 4 3 1 3 | 4 3 2 1 | 8 128 | 17628 | 0.010354 | | 4 3 1 3 | 4 1 3 2 | 12 136 | 18112 | -0.010892 | | 4 3 1 3 | 1 3 5 2 | 17 138 | 18237 | -0.009728 | | 3 3 2 3 | 1 1 2 1 | 31 126 | 17531 | 0.023948 | | 3 3 2 3 | 2 1 2 1 | 32 126 | 17532 | 0.009743 | | 3 3 2 3 | 4 1 2 1 | 34 126 | 17534 | -0.008208 | | 3 3 2 3 | 6 1 2 1 | 36 126 | 17536 | -0.010893 | | 3 3 2 3 | 7 1 2 1 | 37 126 | 17537 | -0.007139 | | 3 3 2 3 | 6 3 2 1 | 36 128 | 17656 | -0.010944 | | 3 3 2 3 | 7 3 2 1 | 37 128 | 17657 | -0.010514 | | 3 3 2 3 | 4 7 2 1 | 34 132 | 17894 | 0.007486 | | 3 3 2 3 | 6 8 1 1 | 26 133 | 17946 | 0.007095 | | 3 3 2 3 | 7 8 1 1 | 27 133 | 17947 | -0.008422 | | 2 3 3 3 | 6 3 2 1 | 56 128 | 17676 | -0.009785 | | 2 3 3 3 | 7 3 2 1 | 57 128 | 17677 | -0.007146 | | 2 3 3 3 | 2 10 2 1 | 52 135 | 18092 | 0.010892 | | 2 3 3 3 | 6 2 1 2 | 46 137 | 18206 | -0.006712 | | 2 3 3 3 | 10 2 1 2 | 50 137 | 18210 | 0.007910 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9699 Printed all single excitations greater than 0.197258 Printed all double excitations greater than 0.006601 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 37460 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 31 Start vector guessed from diagonal ... selected element no. 51 Start vector guessed from diagonal ... selected element no. 32 SYMMETRY CLASS NR. 4 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5786977578 15.7471670283 2 0.6030484993 16.4097844106 3 0.6240543957 16.9813839300 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -459.739224194220071 @@ 4 2 -459.714873452736242 @@ 4 3 -459.693867556271016 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.7472 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2108 % Double Excitation Contribution (+/-): 0.2157 % / 0.5735 % ||T1||/||T2|| : 11.2123 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 2 | 51 | | 0.684524 | | 3 2 | 1 2 | 31 | | 0.684525 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 5 4 | 42 31 | (-) 3042 | -0.009579 | | 3 2 1 1 | 1 2 5 4 | 41 32 | (-) 3141 | 0.003822 | | 3 2 1 1 | 2 1 4 5 | 32 41 | (+) 4032 | -0.005411 | | 3 2 1 1 | 2 1 4 5 | 32 41 | (-) 4032 | -0.003822 | | 3 2 1 1 | 1 2 4 5 | 31 42 | (+) 4131 | 0.005411 | | 3 2 1 1 | 1 2 4 5 | 31 42 | (-) 4131 | 0.009579 | | 1 2 3 1 | 14 1 1 4 | 72 31 | (-) 3072 | 0.004436 | | 1 2 3 1 | 15 1 1 4 | 73 31 | (-) 3073 | 0.004743 | | 1 2 3 1 | 18 1 1 4 | 76 31 | (-) 3076 | -0.011103 | | 1 2 3 1 | 19 1 1 4 | 77 31 | (-) 3077 | -0.006318 | | 1 2 3 1 | 18 1 2 4 | 97 31 | (+) 3097 | -0.007882 | | 1 2 3 1 | 18 1 2 4 | 97 31 | (-) 3097 | 0.014161 | | 1 2 3 1 | 19 1 2 4 | 98 31 | (-) 3098 | -0.004325 | | 1 2 3 1 | 16 2 1 5 | 74 42 | (-) 4174 | 0.006832 | | 3 1 1 2 | 1 5 4 1 | 31 55 | (+) 5431 | -0.007882 | | 3 1 1 2 | 1 5 4 1 | 31 55 | (-) 5431 | -0.014161 | | 3 1 1 2 | 1 6 4 1 | 31 56 | (-) 5531 | 0.004325 | | 3 1 1 2 | 1 9 4 2 | 31 80 | (-) 7931 | -0.004436 | | 3 1 1 2 | 1 10 4 2 | 31 81 | (-) 8031 | -0.004743 | | 3 1 1 2 | 2 11 5 2 | 42 82 | (-) 8142 | -0.006832 | | 3 1 1 2 | 1 13 4 2 | 31 84 | (-) 8331 | -0.011103 | | 3 1 1 2 | 1 14 4 2 | 31 85 | (-) 8431 | 0.006318 | | 1 1 3 2 | 16 5 1 1 | 74 55 | (-) 5474 | -0.006555 | | 1 1 3 2 | 18 11 1 2 | 76 82 | (-) 8176 | -0.009937 | | 1 1 3 2 | 18 11 2 2 | 97 82 | (-) 8197 | 0.006555 | | 1 1 3 2 | 14 13 1 2 | 72 84 | (+) 8372 | 0.003968 | | 1 1 3 2 | 15 13 1 2 | 73 84 | (+) 8373 | -0.006450 | | 1 1 3 2 | 16 13 1 2 | 74 84 | (+) 8374 | -0.012887 | | 1 1 3 2 | 16 13 1 2 | 74 84 | (-) 8374 | -0.009937 | | 1 1 3 2 | 17 13 1 2 | 75 84 | (+) 8375 | -0.005328 | | 1 1 3 2 | 19 13 1 2 | 77 84 | (-) 8377 | -0.004220 | | 1 1 3 2 | 18 14 1 2 | 76 85 | (-) 8476 | -0.004220 | | 4 1 1 1 | 4 14 5 4 | 20 77 | (-) 14580 | 0.007304 | | 4 1 1 1 | 1 17 5 4 | 17 80 | (-) 14757 | -0.003813 | | 4 1 1 1 | 1 20 1 4 | 1 83 | (-) 14921 | 0.004877 | | 3 1 2 1 | 4 11 2 4 | 34 74 | (-) 14414 | 0.007409 | | 3 1 2 1 | 5 11 2 4 | 35 74 | (+) 14415 | 0.003885 | | 3 1 2 1 | 6 11 2 4 | 36 74 | (+) 14416 | 0.006689 | | 3 1 2 1 | 6 11 2 4 | 36 74 | (-) 14416 | -0.006013 | | 3 1 2 1 | 7 11 2 4 | 37 74 | (+) 14417 | 0.004640 | | 3 1 2 1 | 7 11 2 4 | 37 74 | (-) 14417 | -0.003920 | | 3 1 2 1 | 8 11 2 4 | 38 74 | (+) 14418 | -0.006336 | | 3 1 2 1 | 8 11 2 4 | 38 74 | (-) 14418 | -0.008191 | | 3 1 2 1 | 6 12 1 4 | 26 75 | (-) 14466 | 0.016648 | | 3 1 2 1 | 9 12 1 4 | 29 75 | (-) 14469 | -0.005470 | | 3 1 2 1 | 1 12 2 4 | 31 75 | (-) 14471 | -0.003996 | | 3 1 2 1 | 1 14 1 4 | 21 77 | (+) 14581 | -0.006444 | | 3 1 2 1 | 2 14 1 4 | 22 77 | (+) 14582 | -0.005184 | | 3 1 2 1 | 7 17 2 4 | 37 80 | (-) 14777 | -0.004854 | | 2 1 3 1 | 1 11 1 4 | 41 74 | (+) 14421 | -0.004903 | | 2 1 3 1 | 1 11 1 4 | 41 74 | (-) 14421 | 0.003586 | | 2 1 3 1 | 5 11 2 4 | 55 74 | (+) 14435 | -0.013361 | | 2 1 3 1 | 5 11 2 4 | 55 74 | (-) 14435 | 0.016999 | | 2 1 3 1 | 7 11 2 4 | 57 74 | (+) 14437 | -0.007830 | | 2 1 3 1 | 7 11 2 4 | 57 74 | (-) 14437 | 0.007708 | | 2 1 3 1 | 8 11 2 4 | 58 74 | (+) 14438 | 0.006648 | | 2 1 3 1 | 8 11 2 4 | 58 74 | (-) 14438 | -0.009274 | | 2 1 3 1 | 6 12 1 4 | 46 75 | (-) 14486 | 0.013434 | | 2 1 3 1 | 9 12 1 4 | 49 75 | (+) 14489 | 0.008610 | | 2 1 3 1 | 9 12 1 4 | 49 75 | (-) 14489 | -0.005217 | | 2 1 3 1 | 1 12 2 4 | 51 75 | (-) 14491 | 0.004994 | | 2 1 3 1 | 5 16 1 4 | 45 79 | (+) 14725 | 0.006478 | | 2 1 3 1 | 5 16 1 4 | 45 79 | (-) 14725 | -0.008749 | | 2 1 3 1 | 6 16 1 4 | 46 79 | (+) 14726 | 0.005049 | | 2 1 3 1 | 6 16 1 4 | 46 79 | (-) 14726 | -0.005546 | | 2 1 3 1 | 1 19 1 4 | 41 82 | (-) 14901 | 0.003772 | | 4 2 1 2 | 1 8 1 2 | 1 123 | (+) 17321 | -0.004903 | | 4 2 1 2 | 1 8 1 2 | 1 123 | (-) 17321 | 0.003586 | | 4 2 1 2 | 3 8 4 2 | 15 123 | (+) 17335 | -0.013360 | | 4 2 1 2 | 3 8 4 2 | 15 123 | (-) 17335 | 0.016998 | | 4 2 1 2 | 1 8 5 2 | 17 123 | (+) 17337 | -0.007830 | | 4 2 1 2 | 1 8 5 2 | 17 123 | (-) 17337 | 0.007709 | | 4 2 1 2 | 2 8 5 2 | 18 123 | (+) 17338 | 0.006649 | | 4 2 1 2 | 2 8 5 2 | 18 123 | (-) 17338 | -0.009275 | | 4 2 1 2 | 2 9 2 2 | 6 124 | (-) 17386 | 0.016648 | | 4 2 1 2 | 1 9 3 2 | 9 124 | (-) 17389 | -0.005470 | | 4 2 1 2 | 3 9 3 2 | 11 124 | (-) 17391 | -0.003996 | | 3 2 2 2 | 10 10 2 2 | 40 125 | (-) 17480 | 0.007304 | | 2 2 3 2 | 4 7 2 2 | 54 122 | (-) 17314 | 0.007410 | | 2 2 3 2 | 5 7 2 2 | 55 122 | (+) 17315 | 0.003885 | | 2 2 3 2 | 6 7 2 2 | 56 122 | (+) 17316 | 0.006689 | | 2 2 3 2 | 6 7 2 2 | 56 122 | (-) 17316 | -0.006013 | | 2 2 3 2 | 7 7 2 2 | 57 122 | (+) 17317 | 0.004640 | | 2 2 3 2 | 7 7 2 2 | 57 122 | (-) 17317 | -0.003919 | | 2 2 3 2 | 8 7 2 2 | 58 122 | (+) 17318 | 0.006336 | | 2 2 3 2 | 8 7 2 2 | 58 122 | (-) 17318 | 0.008191 | | 2 2 3 2 | 6 8 1 2 | 46 123 | (-) 17366 | 0.013434 | | 2 2 3 2 | 9 8 1 2 | 49 123 | (-) 17369 | -0.005217 | | 2 2 3 2 | 1 8 2 2 | 51 123 | (-) 17371 | 0.004994 | | 2 2 3 2 | 1 10 1 2 | 41 125 | (+) 17481 | -0.006444 | | 2 2 3 2 | 2 10 1 2 | 42 125 | (+) 17482 | -0.005184 | | 4 3 1 3 | 1 3 2 1 | 5 128 | (+) 17625 | 0.006478 | | 4 3 1 3 | 1 3 2 1 | 5 128 | (-) 17625 | -0.008749 | | 4 3 1 3 | 2 3 2 1 | 6 128 | (+) 17626 | 0.005049 | | 4 3 1 3 | 2 3 2 1 | 6 128 | (-) 17626 | -0.005546 | | 4 3 1 3 | 1 6 1 1 | 1 131 | (+) 17801 | -0.008610 | | 4 3 1 3 | 1 6 1 1 | 1 131 | (-) 17801 | 0.004877 | | 3 3 2 3 | 7 3 2 1 | 37 128 | (-) 17657 | -0.004854 | | 3 3 2 3 | 1 6 1 1 | 21 131 | (-) 17821 | 0.003772 | | 2 3 3 3 | 7 3 2 1 | 57 128 | (-) 17677 | -0.003813 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9712 Printed all single excitations greater than 0.199209 Printed all double excitations greater than 0.003553 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.4098 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0863 % Double Excitation Contribution (+/-): 0.2247 % / 0.6890 % ||T1||/||T2|| : 10.4137 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 2 | 51 | | 0.689397 | | 3 2 | 1 2 | 31 | | -0.689397 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 6 12 1 4 | 26 75 | (-) 14466 | -0.021384 | | 4 2 1 2 | 2 9 2 2 | 6 124 | (-) 17386 | 0.021384 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9754 Printed all single excitations greater than 0.199084 Printed all double excitations greater than 0.019117 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.9814 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2657 % Double Excitation Contribution (+/-): 0.1990 % / 0.5353 % ||T1||/||T2|| : 11.6268 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 2 2 | 52 | | 0.677861 | | 3 2 | 2 2 | 32 | | 0.677842 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 4 4 | 32 31 | (-) 3032 | -0.004757 | | 3 2 1 1 | 2 1 5 4 | 42 31 | (-) 3042 | 0.003728 | | 3 2 1 1 | 1 2 4 4 | 31 32 | (-) 3131 | 0.004756 | | 3 2 1 1 | 2 2 5 4 | 42 32 | (-) 3142 | -0.005469 | | 3 2 1 1 | 1 2 4 5 | 31 42 | (-) 4131 | -0.003729 | | 3 2 1 1 | 2 2 4 5 | 32 42 | (-) 4132 | 0.005470 | | 1 2 3 1 | 14 1 1 4 | 72 31 | (-) 3072 | -0.004111 | | 1 2 3 1 | 14 2 1 4 | 72 32 | (-) 3172 | 0.003989 | | 1 2 3 1 | 18 2 1 4 | 76 32 | (-) 3176 | -0.008894 | | 1 2 3 1 | 19 2 1 4 | 77 32 | (-) 3177 | -0.003596 | | 1 2 3 1 | 18 2 2 4 | 97 32 | (+) 3197 | -0.006122 | | 1 2 3 1 | 18 2 2 4 | 97 32 | (-) 3197 | 0.014676 | | 1 2 3 1 | 14 2 1 5 | 72 42 | (-) 4172 | 0.008253 | | 1 2 3 1 | 1 2 2 5 | 80 42 | (-) 4180 | 0.003527 | | 1 2 3 1 | 20 2 2 5 | 99 42 | (-) 4199 | -0.006095 | | 1 2 3 1 | 14 3 1 5 | 72 43 | (-) 4272 | 0.005315 | | 3 1 1 2 | 2 5 4 1 | 32 55 | (+) 5432 | -0.006123 | | 3 1 1 2 | 2 5 4 1 | 32 55 | (-) 5432 | -0.014676 | | 3 1 1 2 | 2 7 5 1 | 42 57 | (-) 5642 | 0.006095 | | 3 1 1 2 | 1 9 4 2 | 31 80 | (-) 7931 | 0.004109 | | 3 1 1 2 | 2 9 4 2 | 32 80 | (-) 7932 | -0.003988 | | 3 1 1 2 | 2 9 5 2 | 42 80 | (-) 7942 | -0.008255 | | 3 1 1 2 | 3 9 5 2 | 43 80 | (-) 7943 | -0.005315 | | 3 1 1 2 | 2 13 4 2 | 32 84 | (-) 8332 | -0.008895 | | 3 1 1 2 | 2 14 4 2 | 32 85 | (-) 8432 | 0.003597 | | 3 1 1 2 | 2 17 5 2 | 42 88 | (-) 8742 | -0.003528 | | 1 1 3 2 | 14 5 1 1 | 72 55 | (-) 5472 | -0.005529 | | 1 1 3 2 | 5 5 2 1 | 84 55 | (-) 5484 | -0.004373 | | 1 1 3 2 | 18 7 1 1 | 76 57 | (-) 5676 | 0.004214 | | 1 1 3 2 | 18 9 1 2 | 76 80 | (-) 7976 | -0.011570 | | 1 1 3 2 | 19 9 1 2 | 77 80 | (-) 7977 | -0.003445 | | 1 1 3 2 | 18 9 2 2 | 97 80 | (-) 7997 | 0.005530 | | 1 1 3 2 | 18 12 1 2 | 76 83 | (-) 8276 | 0.004303 | | 1 1 3 2 | 14 13 1 2 | 72 84 | (+) 8372 | -0.010422 | | 1 1 3 2 | 14 13 1 2 | 72 84 | (-) 8372 | -0.011569 | | 1 1 3 2 | 16 13 1 2 | 74 84 | (+) 8374 | 0.003538 | | 1 1 3 2 | 17 13 1 2 | 75 84 | (+) 8375 | 0.004074 | | 1 1 3 2 | 17 13 1 2 | 75 84 | (-) 8375 | 0.004304 | | 1 1 3 2 | 3 13 2 2 | 82 84 | (-) 8382 | -0.003441 | | 1 1 3 2 | 20 13 2 2 | 99 84 | (-) 8399 | 0.004215 | | 1 1 3 2 | 14 14 1 2 | 72 85 | (-) 8472 | 0.003445 | | 1 1 3 2 | 18 19 1 2 | 76 90 | (-) 8976 | -0.003441 | | 1 1 3 2 | 19 21 1 2 | 77 92 | (+) 9177 | -0.003886 | | 1 1 3 2 | 18 21 2 2 | 97 92 | (-) 9197 | -0.004373 | | 4 1 1 1 | 1 14 1 4 | 1 77 | (-) 14561 | -0.004153 | | 4 1 1 1 | 3 14 1 4 | 3 77 | (+) 14563 | -0.006699 | | 4 1 1 1 | 3 14 1 4 | 3 77 | (-) 14563 | -0.008613 | | 4 1 1 1 | 4 14 1 4 | 4 77 | (-) 14564 | -0.004594 | | 4 1 1 1 | 4 14 5 4 | 20 77 | (+) 14580 | -0.016022 | | 4 1 1 1 | 4 14 5 4 | 20 77 | (-) 14580 | 0.012549 | | 4 1 1 1 | 3 15 3 4 | 11 78 | (-) 14631 | 0.007037 | | 4 1 1 1 | 4 15 3 4 | 12 78 | (-) 14632 | 0.004310 | | 4 1 1 1 | 1 15 4 4 | 13 78 | (+) 14633 | -0.004008 | | 4 1 1 1 | 2 15 4 4 | 14 78 | (-) 14634 | -0.003553 | | 4 1 1 1 | 4 15 4 4 | 16 78 | (-) 14636 | 0.005445 | | 4 1 1 1 | 4 17 4 4 | 16 80 | (-) 14756 | -0.003533 | | 4 1 1 1 | 2 21 4 4 | 14 84 | (-) 14994 | 0.003797 | | 4 1 1 1 | 1 6 5 5 | 17 90 | (-) 15357 | -0.003632 | | 3 1 2 1 | 6 12 1 4 | 26 75 | (-) 14466 | -0.004419 | | 3 1 2 1 | 1 14 1 4 | 21 77 | (+) 14581 | -0.007492 | | 3 1 2 1 | 1 14 1 4 | 21 77 | (-) 14581 | 0.007458 | | 3 1 2 1 | 3 14 1 4 | 23 77 | (+) 14583 | 0.005703 | | 3 1 2 1 | 3 14 1 4 | 23 77 | (-) 14583 | -0.005227 | | 3 1 2 1 | 6 14 1 4 | 26 77 | (-) 14586 | -0.003619 | | 3 1 2 1 | 2 14 2 4 | 32 77 | (-) 14592 | -0.003819 | | 3 1 2 1 | 6 17 2 4 | 36 80 | (-) 14776 | -0.005292 | | 3 1 2 1 | 7 17 2 4 | 37 80 | (-) 14777 | -0.004065 | | 3 1 2 1 | 7 1 1 5 | 27 85 | (-) 15067 | -0.003502 | | 3 1 2 1 | 10 5 1 5 | 30 89 | (-) 15310 | 0.003847 | | 2 1 3 1 | 7 11 2 4 | 57 74 | (-) 14437 | -0.003679 | | 2 1 3 1 | 6 12 1 4 | 46 75 | (-) 14486 | -0.004074 | | 2 1 3 1 | 7 12 1 4 | 47 75 | (+) 14487 | 0.006005 | | 2 1 3 1 | 8 12 1 4 | 48 75 | (+) 14488 | -0.003523 | | 2 1 3 1 | 9 13 2 4 | 59 76 | (-) 14559 | 0.003861 | | 2 1 3 1 | 1 14 2 4 | 51 77 | (-) 14611 | 0.011875 | | 2 1 3 1 | 2 14 2 4 | 52 77 | (-) 14612 | 0.003752 | | 2 1 3 1 | 4 14 2 4 | 54 77 | (-) 14614 | -0.003517 | | 2 1 3 1 | 6 14 2 4 | 56 77 | (-) 14616 | -0.003970 | | 2 1 3 1 | 5 16 1 4 | 45 79 | (+) 14725 | 0.008928 | | 2 1 3 1 | 5 16 1 4 | 45 79 | (-) 14725 | -0.013897 | | 2 1 3 1 | 6 16 1 4 | 46 79 | (+) 14726 | 0.004639 | | 2 1 3 1 | 6 16 1 4 | 46 79 | (-) 14726 | -0.006835 | | 2 1 3 1 | 8 16 1 4 | 48 79 | (-) 14728 | 0.004773 | | 4 2 1 2 | 1 8 5 2 | 17 123 | (-) 17337 | -0.003678 | | 4 2 1 2 | 2 9 2 2 | 6 124 | (-) 17386 | -0.004417 | | 4 2 1 2 | 3 10 5 2 | 19 125 | (-) 17459 | 0.003861 | | 3 2 2 2 | 1 10 1 2 | 21 125 | (-) 17461 | -0.004153 | | 3 2 2 2 | 3 10 1 2 | 23 125 | (+) 17463 | 0.006699 | | 3 2 2 2 | 3 10 1 2 | 23 125 | (-) 17463 | 0.008613 | | 3 2 2 2 | 4 10 1 2 | 24 125 | (-) 17464 | -0.004594 | | 3 2 2 2 | 10 10 2 2 | 40 125 | (+) 17480 | -0.016025 | | 3 2 2 2 | 10 10 2 2 | 40 125 | (-) 17480 | 0.012550 | | 2 2 3 2 | 6 8 1 2 | 46 123 | (-) 17366 | -0.004072 | | 2 2 3 2 | 1 10 1 2 | 41 125 | (+) 17481 | -0.007493 | | 2 2 3 2 | 1 10 1 2 | 41 125 | (-) 17481 | 0.007458 | | 2 2 3 2 | 3 10 1 2 | 43 125 | (+) 17483 | 0.005701 | | 2 2 3 2 | 3 10 1 2 | 43 125 | (-) 17483 | -0.005227 | | 2 2 3 2 | 6 10 1 2 | 46 125 | (-) 17486 | -0.003619 | | 2 2 3 2 | 2 10 2 2 | 52 125 | (-) 17492 | 0.003819 | | 4 3 1 3 | 3 1 3 1 | 11 126 | (+) 17511 | -0.006005 | | 4 3 1 3 | 3 1 3 1 | 11 126 | (-) 17511 | 0.007036 | | 4 3 1 3 | 4 1 3 1 | 12 126 | (-) 17512 | 0.004310 | | 4 3 1 3 | 2 1 4 1 | 14 126 | (-) 17514 | -0.003553 | | 4 3 1 3 | 4 1 4 1 | 16 126 | (-) 17516 | 0.005446 | | 4 3 1 3 | 1 3 2 1 | 5 128 | (+) 17625 | 0.008928 | | 4 3 1 3 | 1 3 2 1 | 5 128 | (-) 17625 | -0.013897 | | 4 3 1 3 | 2 3 2 1 | 6 128 | (+) 17626 | 0.004640 | | 4 3 1 3 | 2 3 2 1 | 6 128 | (-) 17626 | -0.006835 | | 4 3 1 3 | 4 3 2 1 | 8 128 | (-) 17628 | 0.004774 | | 4 3 1 3 | 1 3 5 2 | 17 138 | (-) 18237 | -0.003633 | | 3 3 2 3 | 1 1 2 1 | 31 126 | (-) 17531 | 0.011874 | | 3 3 2 3 | 2 1 2 1 | 32 126 | (-) 17532 | 0.003752 | | 3 3 2 3 | 4 1 2 1 | 34 126 | (-) 17534 | -0.003518 | | 3 3 2 3 | 6 1 2 1 | 36 126 | (-) 17536 | -0.003970 | | 3 3 2 3 | 6 3 2 1 | 36 128 | (+) 17656 | 0.003523 | | 3 3 2 3 | 6 3 2 1 | 36 128 | (-) 17656 | -0.005292 | | 3 3 2 3 | 7 3 2 1 | 37 128 | (+) 17657 | 0.004008 | | 3 3 2 3 | 7 3 2 1 | 37 128 | (-) 17657 | -0.004065 | | 3 3 2 3 | 4 7 2 1 | 34 132 | (-) 17894 | 0.003797 | | 3 3 2 3 | 7 8 1 1 | 27 133 | (-) 17947 | -0.003502 | | 2 3 3 3 | 6 3 2 1 | 56 128 | (-) 17676 | -0.003533 | | 2 3 3 3 | 10 2 1 2 | 50 137 | (-) 18210 | 0.003847 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9613 Printed all single excitations greater than 0.199264 Printed all double excitations greater than 0.003428 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 145 Number of t2 amplitudes : 22515 Total number of amplitudes in ccsd : 22660 Iter. 1: Coupled cluster RSTAR energy : -460.3179219519956860 Iter. 1: Coupled cluster CCSD energy : -460.3308743116396045 Iter. 2: Coupled cluster CCSD energy : -460.3365316452645288 Iter. 3: Coupled cluster CCSD energy : -460.3364144405455249 Iter. 4: Coupled cluster CCSD energy : -460.3364522145179762 Iter. 5: Coupled cluster CCSD energy : -460.3364619773496997 Iter. 6: Coupled cluster CCSD energy : -460.3364623583094044 Iter. 7: Coupled cluster CCSD energy : -460.3364623361551367 Iter. 8: Coupled cluster CCSD energy : -460.3364625682622204 Iter. 9: Coupled cluster CCSD energy : -460.3364624923790984 Iter. 10: Coupled cluster CCSD energy : -460.3364624768180420 Iter. 11: Coupled cluster CCSD energy : -460.3364624726966667 CCSD energy converged to within 0.10D-07 is -460.336462472697 Final 2-norm of the CC vector function: 3.35387039D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -460.0672259617 Total RSTAR energy: -460.3179219520 Total CCSD energy: -460.3364624727 +--------------------------------------------+ ! Calculating singlet intermediates for CCLR ! +--------------------------------------------+ E-intermediates calculated Fock-intermediate calculated Gamma-intermediate calculated BF-intermediate calculated C-intermediate calculated D-intermediate calculated +--------------------------------------------+ ! Calculating triplet intermediates for CCLR ! +--------------------------------------------+ Triplet D and CD intermediate calculated ******************************************************************* * * *---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------* * * *---------- CALCULATION OF EXCITATION ENERGIES >---------* * * ******************************************************************* +---------------------------+ ! CCSD Excitation Energies ! +---------------------------+ -------------------------- Symmetry class Nr.: 1 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 22660 Converging for 3 roots. Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 1 MULTIPLICITY 1 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3790508634 10.3144986780 2 0.5937995732 16.1581083294 3 0.5960698309 16.2198851858 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -459.957411609338692 @@ 1 2 -459.742662899520553 @@ 1 3 -459.740392641753317 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.3145 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.0977 % Double Excitation Contribution : 4.9023 % ||T1||/||T2|| : 4.4044 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 85 | | 0.945740 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 5 5 | 85 85 | 3655 | -0.103412 | | 1 1 1 1 | 3 1 5 5 | 87 85 | 3826 | -0.047661 | | 1 1 1 1 | 6 1 5 5 | 90 85 | 4090 | -0.049631 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9539 Printed all single excitations greater than 0.195036 Printed all double excitations greater than 0.044282 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.1581 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.1179 % Double Excitation Contribution : 3.8821 % ||T1||/||T2|| : 4.9759 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 2 | 116 | | -0.683362 | | 3 3 | 1 2 | 136 | | 0.683362 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 1 2 5 | 116 85 | 6755 | 0.042043 | | 3 1 3 1 | 1 1 2 5 | 136 85 | 9265 | -0.042043 | | 2 2 2 2 | 1 1 2 2 | 116 116 | 6786 | 0.049282 | | 3 3 3 3 | 1 1 2 2 | 136 136 | 9316 | -0.049282 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9708 Printed all single excitations greater than 0.196079 Printed all double excitations greater than 0.039406 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.2199 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.8490 % Double Excitation Contribution : 8.1510 % ||T1||/||T2|| : 3.3568 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 5 | 86 | | 0.842363 | | 1 1 | 3 5 | 87 | | 0.241426 | | 2 2 | 2 2 | 117 | | -0.231792 | | 3 3 | 2 2 | 137 | | -0.231792 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 5 5 | 85 85 | 3655 | -0.090100 | | 1 1 1 1 | 2 1 5 5 | 86 85 | 3740 | -0.148297 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9515 Printed all single excitations greater than 0.191676 Printed all double excitations greater than 0.057100 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 45175 Converging for 3 roots. Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 1 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2300529830 6.2600601086 2 0.5467271924 14.8772036911 3 0.5500229938 14.9668870079 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -460.106409489714622 @@ 1 2 -459.789735280272851 @@ 1 3 -459.786439478924024 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.2601 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3175 % Double Excitation Contribution (+/-): 0.1377 % / 0.5448 % ||T1||/||T2|| : 12.0628 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 85 | | 0.946314 | | 1 1 | 2 5 | 86 | | 0.250854 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 5 4 | 85 64 | (-) 3634 | 0.018356 | | 1 1 1 1 | 2 1 5 4 | 86 64 | (-) 3719 | 0.020903 | | 2 1 2 1 | 2 1 2 4 | 117 64 | (-) 6850 | 0.018226 | | 3 1 3 1 | 2 1 2 4 | 137 64 | (-) 9380 | 0.018226 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9797 Printed all single excitations greater than 0.199316 Printed all double excitations greater than 0.016523 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.8772 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1170 % Double Excitation Contribution (+/-): 0.2302 % / 0.6528 % ||T1||/||T2|| : 10.5947 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 5 | 86 | | 0.285307 | | 2 2 | 1 2 | 116 | | 0.633664 | | 3 3 | 1 2 | 136 | | 0.633667 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 1 2 5 | 116 85 | (-) 6755 | 0.026502 | | 3 1 3 1 | 1 1 2 5 | 136 85 | (-) 9265 | 0.026502 | | 3 2 3 2 | 1 1 2 2 | 136 116 | (+) 9296 | -0.024380 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9415 Printed all single excitations greater than 0.199115 Printed all double excitations greater than 0.018794 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.9669 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0225 % Double Excitation Contribution (+/-): 0.2001 % / 0.7774 % ||T1||/||T2|| : 10.0647 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 85 | | -0.210633 | | 1 1 | 2 5 | 86 | | 0.867580 | | 2 2 | 1 2 | 116 | | -0.223634 | | 3 3 | 1 2 | 136 | | -0.223650 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 2 5 4 | 85 65 | (-) 3635 | 0.024801 | | 1 1 1 1 | 3 2 5 5 | 87 86 | (-) 3827 | -0.020034 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9477 Printed all single excitations greater than 0.199020 Printed all double excitations greater than 0.019774 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 20600 Converging for 3 roots. Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 2 MULTIPLICITY 1 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1988153086 5.4100397500 2 0.4773514973 12.9893949970 3 0.5446372026 14.8203321739 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -460.137647164066550 @@ 2 2 -459.859110975368537 @@ 2 3 -459.791825270137281 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.4100 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.1617 % Double Excitation Contribution : 7.8383 % ||T1||/||T2|| : 3.4290 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 2 | 72 | | 0.936763 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 9 20 1 5 | 59 104 | 10359 | -0.058584 | | 1 1 2 1 | 9 20 2 5 | 80 104 | 10380 | -0.179662 | | 1 1 2 1 | 10 20 2 5 | 81 104 | 10381 | -0.069494 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9582 Printed all single excitations greater than 0.192002 Printed all double excitations greater than 0.055994 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.9894 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.9169 % Double Excitation Contribution : 6.0831 % ||T1||/||T2|| : 3.9293 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 2 2 | 73 | | 0.921474 | | 1 2 | 3 2 | 74 | | 0.212136 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 10 20 2 5 | 81 104 | 10381 | -0.049997 | | 2 2 1 2 | 5 1 3 1 | 25 106 | 10525 | -0.126994 | | 2 2 1 2 | 6 1 3 1 | 26 106 | 10526 | -0.052298 | | 1 2 2 2 | 6 1 1 1 | 56 106 | 10556 | -0.074327 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9597 Printed all single excitations greater than 0.193821 Printed all double excitations greater than 0.049328 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.8203 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.4507 % Double Excitation Contribution : 4.5493 % ||T1||/||T2|| : 4.5805 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 3 2 | 74 | | 0.950500 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 9 20 2 5 | 80 104 | 10380 | -0.056701 | | 2 2 1 2 | 1 3 1 1 | 1 108 | 10701 | -0.078977 | | 2 2 1 2 | 1 3 3 1 | 21 108 | 10721 | -0.050846 | | 2 2 1 2 | 1 5 5 1 | 41 110 | 10941 | 0.042739 | | 1 3 2 3 | 15 5 2 2 | 86 140 | 13986 | -0.042739 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9587 Printed all single excitations greater than 0.195398 Printed all double excitations greater than 0.042658 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 41100 Converging for 3 roots. Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 2 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1808026826 4.9198912633 2 0.4605221426 12.5314449589 3 0.5288078402 14.3895933122 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -460.155659790063169 @@ 2 2 -459.875940330118851 @@ 2 3 -459.807654632522372 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.9199 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2391 % Double Excitation Contribution (+/-): 0.1634 % / 1.5975 % ||T1||/||T2|| : 7.4693 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 2 | 72 | | 0.960438 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 21 2 5 | 11 105 | (-) 10411 | 0.027288 | | 1 1 2 1 | 9 20 2 5 | 80 104 | (-) 10380 | 0.077328 | | 1 1 2 1 | 10 20 2 5 | 81 104 | (-) 10381 | 0.034023 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9645 Printed all single excitations greater than 0.198231 Printed all double excitations greater than 0.026540 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.5314 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3739 % Double Excitation Contribution (+/-): 0.3186 % / 1.3075 % ||T1||/||T2|| : 7.7779 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 2 2 | 73 | | 0.906501 | | 1 2 | 3 2 | 74 | | 0.315806 | +-----------------------------------------------------------------------------+ | 2 2 1 2 | 5 1 3 1 | 25 106 | (+) 10525 | -0.035826 | | 2 2 1 2 | 5 1 3 1 | 25 106 | (-) 10525 | 0.062802 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9627 Printed all single excitations greater than 0.198367 Printed all double excitations greater than 0.025504 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.3896 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6282 % Double Excitation Contribution (+/-): 0.2447 % / 1.1271 % ||T1||/||T2|| : 8.4791 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 2 2 | 73 | | -0.288313 | | 1 2 | 3 2 | 74 | | 0.936305 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 9 20 2 5 | 80 104 | (-) 10380 | 0.042335 | | 2 2 1 2 | 1 3 1 1 | 1 108 | (-) 10701 | 0.029650 | | 2 2 1 2 | 1 3 3 1 | 21 108 | (-) 10721 | 0.025784 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9814 Printed all single excitations greater than 0.198623 Printed all double excitations greater than 0.023425 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 20600 Converging for 3 roots. Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 3 MULTIPLICITY 1 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1988153086 5.4100397500 2 0.4773514973 12.9893949970 3 0.5446372026 14.8203321739 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -460.137647164066550 @@ 3 2 -459.859110975368537 @@ 3 3 -459.791825270137281 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.4100 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.1617 % Double Excitation Contribution : 7.8383 % ||T1||/||T2|| : 3.4290 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 2 | 80 | | 0.936763 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 9 1 2 2 | 19 116 | 11519 | -0.058584 | | 3 2 1 2 | 10 1 4 2 | 40 116 | 11540 | -0.179662 | | 3 2 1 2 | 1 1 5 2 | 41 116 | 11541 | -0.069494 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9582 Printed all single excitations greater than 0.192002 Printed all double excitations greater than 0.055994 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.9894 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.9169 % Double Excitation Contribution : 6.0831 % ||T1||/||T2|| : 3.9293 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 2 2 | 81 | | 0.921474 | | 1 3 | 3 2 | 82 | | 0.212136 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 1 1 5 2 | 41 116 | 11541 | -0.049997 | | 3 2 1 2 | 6 3 4 2 | 36 118 | 11736 | -0.074327 | | 1 2 3 2 | 6 2 2 2 | 85 117 | 11685 | -0.126994 | | 1 2 3 2 | 7 2 2 2 | 86 117 | 11686 | -0.052298 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9597 Printed all single excitations greater than 0.193821 Printed all double excitations greater than 0.049328 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.8203 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.4507 % Double Excitation Contribution : 4.5493 % ||T1||/||T2|| : 4.5805 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 3 2 | 82 | | 0.950500 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 17 16 2 4 | 96 79 | 7896 | -0.042739 | | 3 2 1 2 | 10 1 4 2 | 40 116 | 11540 | -0.056701 | | 3 2 1 2 | 1 7 1 2 | 1 122 | 12101 | -0.042739 | | 1 2 3 2 | 3 4 1 2 | 61 119 | 11861 | -0.050846 | | 1 2 3 2 | 2 4 2 2 | 81 119 | 11881 | -0.078977 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9587 Printed all single excitations greater than 0.195398 Printed all double excitations greater than 0.042658 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 41100 Converging for 3 roots. Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 3 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1808026826 4.9198912633 2 0.4605221426 12.5314449589 3 0.5288078402 14.3895933122 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -460.155659790063169 @@ 3 2 -459.875940330118851 @@ 3 3 -459.807654632522372 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.9199 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2391 % Double Excitation Contribution (+/-): 0.1634 % / 1.5975 % ||T1||/||T2|| : 7.4693 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 2 | 80 | | 0.960438 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 10 1 4 2 | 40 116 | (-) 11540 | 0.077328 | | 3 2 1 2 | 1 1 5 2 | 41 116 | (-) 11541 | 0.034023 | | 1 2 3 2 | 12 1 2 2 | 91 116 | (-) 11591 | 0.027288 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9645 Printed all single excitations greater than 0.198231 Printed all double excitations greater than 0.026540 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.5314 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3739 % Double Excitation Contribution (+/-): 0.3186 % / 1.3075 % ||T1||/||T2|| : 7.7779 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 2 2 | 81 | | 0.906501 | | 1 3 | 3 2 | 82 | | 0.315806 | +-----------------------------------------------------------------------------+ | 1 2 3 2 | 6 2 2 2 | 85 117 | (+) 11685 | -0.035826 | | 1 2 3 2 | 6 2 2 2 | 85 117 | (-) 11685 | 0.062802 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9627 Printed all single excitations greater than 0.198367 Printed all double excitations greater than 0.025504 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.3896 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6282 % Double Excitation Contribution (+/-): 0.2447 % / 1.1271 % ||T1||/||T2|| : 8.4791 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 2 2 | 81 | | -0.288313 | | 1 3 | 3 2 | 82 | | 0.936305 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 10 1 4 2 | 40 116 | (-) 11540 | 0.042335 | | 1 2 3 2 | 3 4 1 2 | 61 119 | (-) 11861 | 0.025784 | | 1 2 3 2 | 2 4 2 2 | 81 119 | (-) 11881 | 0.029650 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9814 Printed all single excitations greater than 0.198623 Printed all double excitations greater than 0.023425 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 18760 Converging for 3 roots. Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 4 MULTIPLICITY 1 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5937996705 16.1581109782 2 0.5950127835 16.1911214607 3 0.6436201226 17.5137944415 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -459.742662802178302 @@ 4 2 -459.741449689230365 @@ 4 3 -459.692842350091212 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.1581 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.5199 % Double Excitation Contribution : 4.4801 % ||T1||/||T2|| : 4.6175 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 2 | 51 | | 0.681233 | | 3 2 | 1 2 | 31 | | 0.681233 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 6 12 1 4 | 26 75 | 14466 | -0.054870 | | 2 1 3 1 | 6 12 1 4 | 46 75 | 14486 | -0.043385 | | 4 2 1 2 | 2 9 2 2 | 6 124 | 17386 | -0.054870 | | 2 2 3 2 | 6 8 1 2 | 46 123 | 17366 | -0.043385 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9685 Printed all single excitations greater than 0.195469 Printed all double excitations greater than 0.042332 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.1911 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.7230 % Double Excitation Contribution : 4.2770 % ||T1||/||T2|| : 4.7308 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 2 | 51 | | 0.675380 | | 3 2 | 1 2 | 31 | | -0.675380 | +-----------------------------------------------------------------------------+ | 2 1 3 1 | 5 11 2 4 | 55 74 | 14435 | 0.043038 | | 4 2 1 2 | 3 8 4 2 | 15 123 | 17335 | -0.043038 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9571 Printed all single excitations greater than 0.195676 Printed all double excitations greater than 0.041362 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.5138 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.4794 % Double Excitation Contribution : 4.5206 % ||T1||/||T2|| : 4.5958 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 2 2 | 52 | | -0.670634 | | 3 2 | 2 2 | 32 | | 0.670629 | +-----------------------------------------------------------------------------+ | 1 1 3 2 | 14 5 1 1 | 72 55 | 5472 | -0.043158 | | 1 1 3 2 | 18 9 1 2 | 76 80 | 7976 | -0.043158 | | 1 1 3 2 | 18 9 2 2 | 97 80 | 7997 | 0.043158 | | 1 1 3 2 | 14 13 1 2 | 72 84 | 8372 | -0.043158 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9523 Printed all single excitations greater than 0.195427 Printed all double excitations greater than 0.042523 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 37460 Converging for 3 roots. Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 4 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5747812008 15.6405920923 2 0.5963643190 16.2278986125 3 0.6189624215 16.8428242618 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -459.761681271873840 @@ 4 2 -459.740098153731310 @@ 4 3 -459.717500051237835 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.6406 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9297 % Double Excitation Contribution (+/-): 0.1945 % / 0.8758 % ||T1||/||T2|| : 9.6141 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 2 | 51 | | 0.683532 | | 3 2 | 1 2 | 31 | | 0.683532 | +-----------------------------------------------------------------------------+ | 2 1 3 1 | 5 11 2 4 | 55 74 | (-) 14435 | 0.022207 | | 4 2 1 2 | 3 8 4 2 | 15 123 | (-) 17335 | 0.022207 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9672 Printed all single excitations greater than 0.198927 Printed all double excitations greater than 0.020691 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.2279 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6007 % Double Excitation Contribution (+/-): 0.2017 % / 1.1976 % ||T1||/||T2|| : 8.3944 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 2 | 51 | | 0.689374 | | 3 2 | 1 2 | 31 | | -0.689374 | +-----------------------------------------------------------------------------+ | 1 1 3 2 | 14 9 1 2 | 72 80 | (-) 7972 | -0.028991 | | 3 1 2 1 | 6 12 1 4 | 26 75 | (-) 14466 | -0.026250 | | 4 2 1 2 | 2 9 2 2 | 6 124 | (-) 17386 | 0.026250 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9761 Printed all single excitations greater than 0.198596 Printed all double excitations greater than 0.023658 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.8428 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8764 % Double Excitation Contribution (+/-): 0.1581 % / 0.9655 % ||T1||/||T2|| : 9.3809 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 2 2 | 52 | | 0.676516 | | 3 2 | 2 2 | 32 | | 0.676516 | +-----------------------------------------------------------------------------+ | 1 1 3 2 | 18 9 1 2 | 76 80 | (-) 7976 | -0.024087 | | 1 1 3 2 | 14 13 1 2 | 72 84 | (-) 8372 | -0.024087 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9573 Printed all single excitations greater than 0.198873 Printed all double excitations greater than 0.021200 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 145 Number of t2 amplitudes : 22515 Total number of amplitudes in ccsd : 22660 Iter. 1: Coupled cluster RSTAR energy : -460.3364624726966667 Iter. 1: Coupled cluster CC3 energy : -460.3454702379932542 Iter. 2: Coupled cluster CC3 energy : -460.3458677487903401 Iter. 3: Coupled cluster CC3 energy : -460.3461036812743714 Iter. 4: Coupled cluster CC3 energy : -460.3461206369997285 Iter. 5: Coupled cluster CC3 energy : -460.3461145530520184 Iter. 6: Coupled cluster CC3 energy : -460.3461143340175568 Iter. 7: Coupled cluster CC3 energy : -460.3461144015186619 Iter. 8: Coupled cluster CC3 energy : -460.3461142382034268 Iter. 9: Coupled cluster CC3 energy : -460.3461142326476647 CC3 energy converged to within 0.10D-07 is -460.346114232648 Final 2-norm of the CC vector function: 7.09984159D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -460.0672259617 Total RSTAR energy: -460.3364624727 Total CC3 energy: -460.3461142326 +--------------------------------------------+ ! Calculating singlet intermediates for CCLR ! +--------------------------------------------+ E-intermediates calculated Fock-intermediate calculated Gamma-intermediate calculated BF-intermediate calculated C-intermediate calculated D-intermediate calculated +--------------------------------------------+ ! Calculating triplet intermediates for CCLR ! +--------------------------------------------+ Triplet D and CD intermediate calculated ******************************************************************* * * *---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------* * * *---------- CALCULATION OF EXCITATION ENERGIES >---------* * * ******************************************************************* +--------------------------+ ! CC3 Excitation Energies ! +--------------------------+ -------------------------- Symmetry class Nr.: 1 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 22660 Converging for 3 roots. Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 1 MULTIPLICITY 1 CC3 excitation energies with Omega= 0.596070 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3747647628 10.1978679493 2 0.5734213038 15.6035874118 3 0.5800017740 15.7826511136 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -459.971349469832148 @@ 1 2 -459.772692928849324 @@ 1 3 -459.766112458690714 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.1979 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.0885 % Double Excitation Contribution : 5.9115 % ||T1||/||T2|| : 3.9895 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 85 | | 0.941957 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 5 5 | 85 85 | 3655 | -0.122291 | | 1 1 1 1 | 3 1 5 5 | 87 85 | 3826 | -0.051279 | | 1 1 1 1 | 4 1 5 5 | 88 85 | 3913 | 0.049288 | | 1 1 1 1 | 6 1 5 5 | 90 85 | 4090 | -0.049629 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9538 Printed all single excitations greater than 0.193998 Printed all double excitations greater than 0.048627 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.6036 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 47.2181 % Double Excitation Contribution : 52.7819 % ||T1||/||T2|| : 0.9458 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 4 | 64 | | -0.517737 | | 1 1 | 2 5 | 86 | | 0.307351 | | 2 2 | 2 2 | 117 | | -0.148034 | | 3 3 | 2 2 | 137 | | -0.148034 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 5 5 | 85 85 | 3655 | -0.284405 | | 1 1 1 1 | 2 1 5 5 | 86 85 | 3740 | -0.224482 | | 1 1 2 2 | 1 1 2 2 | 72 72 | 13213 | 0.321153 | | 1 1 3 3 | 1 1 2 2 | 80 80 | 18875 | 0.321153 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.8625 Printed all single excitations greater than 0.137431 Printed all double excitations greater than 0.145302 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.7827 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 16.9143 % Double Excitation Contribution : 83.0857 % ||T1||/||T2|| : 0.4512 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 2 | 116 | | 0.284279 | | 3 3 | 1 2 | 136 | | -0.284279 | +-----------------------------------------------------------------------------+ | 1 1 2 2 | 1 1 2 2 | 72 72 | 13213 | 0.553082 | | 1 1 2 2 | 2 1 2 2 | 73 72 | 13285 | 0.190972 | | 1 1 3 3 | 1 1 2 2 | 80 80 | 18875 | -0.553082 | | 1 1 3 3 | 2 1 2 2 | 81 80 | 18955 | -0.190972 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9200 Printed all single excitations greater than 0.082254 Printed all double excitations greater than 0.182303 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= 0.580002 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.374811 10.199126 2 0.573804 15.613995 3 0.580752 15.803075 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= 0.580752 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.374809 10.199079 2 0.573792 15.613662 3 0.580726 15.802346 Converged root to diff. 0.000027 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 3 -459.765388695770696 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.1991 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.0945 % Double Excitation Contribution : 5.9055 % ||T1||/||T2|| : 3.9917 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 85 | | 0.941985 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 5 5 | 85 85 | 3655 | -0.122197 | | 1 1 1 1 | 3 1 5 5 | 87 85 | 3826 | -0.051260 | | 1 1 1 1 | 4 1 5 5 | 88 85 | 3913 | 0.049272 | | 1 1 1 1 | 6 1 5 5 | 90 85 | 4090 | -0.049631 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9538 Printed all single excitations greater than 0.194005 Printed all double excitations greater than 0.048603 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.6137 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 47.5343 % Double Excitation Contribution : 52.4657 % ||T1||/||T2|| : 0.9518 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 4 | 64 | | -0.518086 | | 1 1 | 2 5 | 86 | | 0.310768 | | 2 2 | 2 2 | 117 | | -0.149067 | | 3 3 | 2 2 | 137 | | -0.149067 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 5 5 | 85 85 | 3655 | -0.283787 | | 1 1 1 1 | 2 1 5 5 | 86 85 | 3740 | -0.224816 | | 1 1 2 2 | 1 1 2 2 | 72 72 | 13213 | 0.319272 | | 1 1 3 3 | 1 1 2 2 | 80 80 | 18875 | 0.319272 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.8628 Printed all single excitations greater than 0.137890 Printed all double excitations greater than 0.144866 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.8023 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 18.6845 % Double Excitation Contribution : 81.3155 % ||T1||/||T2|| : 0.4794 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 2 | 116 | | 0.299852 | | 3 3 | 1 2 | 136 | | -0.299852 | +-----------------------------------------------------------------------------+ | 1 1 2 2 | 1 1 2 2 | 72 72 | 13213 | 0.546448 | | 1 1 2 2 | 2 1 2 2 | 73 72 | 13285 | 0.189655 | | 1 1 3 3 | 1 1 2 2 | 80 80 | 18875 | -0.546448 | | 1 1 3 3 | 2 1 2 2 | 81 80 | 18955 | -0.189655 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9214 Printed all single excitations greater than 0.086451 Printed all double excitations greater than 0.180350 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= 0.573792 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.374826 10.199526 2 0.573949 15.617949 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= 0.573949 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.374825 10.199516 2 0.573947 15.617880 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 -459.772167676203878 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.1995 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.0956 % Double Excitation Contribution : 5.9044 % ||T1||/||T2|| : 3.9920 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 85 | | 0.941993 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 5 5 | 85 85 | 3655 | -0.122176 | | 1 1 1 1 | 3 1 5 5 | 87 85 | 3826 | -0.051262 | | 1 1 1 1 | 4 1 5 5 | 88 85 | 3913 | 0.049269 | | 1 1 1 1 | 6 1 5 5 | 90 85 | 4090 | -0.049635 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9538 Printed all single excitations greater than 0.194006 Printed all double excitations greater than 0.048598 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 : 47.6590 % Double Excitation Contribution : 52.3410 % ||T1||/||T2|| : 0.9542 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 4 | 64 | | -0.518256 | | 1 1 | 2 5 | 86 | | 0.312077 | | 2 2 | 2 2 | 117 | | -0.149425 | | 3 3 | 2 2 | 137 | | -0.149425 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 5 5 | 85 85 | 3655 | -0.283623 | | 1 1 1 1 | 2 1 5 5 | 86 85 | 3740 | -0.224955 | | 1 1 2 2 | 1 1 2 2 | 72 72 | 13213 | 0.318503 | | 1 1 3 3 | 1 1 2 2 | 80 80 | 18875 | 0.318503 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.8629 Printed all single excitations greater than 0.138071 Printed all double excitations greater than 0.144694 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.374825 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.375367 10.214257 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.375367 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.375366 10.214228 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 -459.970748237543319 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.2142 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.1761 % Double Excitation Contribution : 5.8239 % ||T1||/||T2|| : 4.0213 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 85 | | 0.942320 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 5 5 | 85 85 | 3655 | -0.120694 | | 1 1 1 1 | 3 1 5 5 | 87 85 | 3826 | -0.051015 | | 1 1 1 1 | 4 1 5 5 | 88 85 | 3913 | 0.048907 | | 1 1 1 1 | 6 1 5 5 | 90 85 | 4090 | -0.049710 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9539 Printed all single excitations greater than 0.194089 Printed all double excitations greater than 0.048266 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 45175 Converging for 3 roots. Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 1 MULTIPLICITY 3 CC3 excitation energies with Omega= 0.550023 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2308062155 6.2805566089 2 0.5457906958 14.8517203228 3 0.5488094489 14.9338647726 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -460.115308017116092 @@ 1 2 -459.800323536804967 @@ 1 3 -459.797304783730112 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.2806 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2182 % Double Excitation Contribution (+/-): 0.1577 % / 0.6241 % ||T1||/||T2|| : 11.2657 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 85 | | 0.946355 | | 1 1 | 2 5 | 86 | | 0.249762 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 5 4 | 85 64 | (-) 3634 | 0.020759 | | 1 1 1 1 | 2 1 5 4 | 86 64 | (-) 3719 | 0.022928 | | 2 1 2 1 | 2 1 2 4 | 117 64 | (-) 6850 | 0.019857 | | 3 1 3 1 | 2 1 2 4 | 137 64 | (-) 9380 | 0.019857 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9796 Printed all single excitations greater than 0.199217 Printed all double excitations greater than 0.017684 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.8517 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9128 % Double Excitation Contribution (+/-): 0.2712 % / 0.8160 % ||T1||/||T2|| : 9.5384 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 5 | 86 | | 0.334844 | | 2 2 | 1 2 | 116 | | 0.619054 | | 3 3 | 1 2 | 136 | | 0.619055 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 1 2 5 | 116 85 | (-) 6755 | 0.032197 | | 3 1 3 1 | 1 1 2 5 | 136 85 | (-) 9265 | 0.032197 | | 3 2 3 2 | 1 1 2 2 | 136 116 | (+) 9296 | -0.026538 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9388 Printed all single excitations greater than 0.198910 Printed all double excitations greater than 0.020854 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.9339 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8023 % Double Excitation Contribution (+/-): 0.2490 % / 0.9487 % ||T1||/||T2|| : 9.0827 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 85 | | -0.202268 | | 1 1 | 2 5 | 86 | | 0.845394 | | 2 2 | 1 2 | 116 | | -0.253231 | | 3 3 | 1 2 | 136 | | -0.253239 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 2 5 4 | 85 65 | (-) 3635 | 0.028101 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9406 Printed all single excitations greater than 0.198799 Printed all double excitations greater than 0.021888 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= 0.548809 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.230806 6.280559 2 0.545790 14.851709 3 0.548810 14.933874 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 -459.797304449779062 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.2806 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2182 % Double Excitation Contribution (+/-): 0.1577 % / 0.6240 % ||T1||/||T2|| : 11.2657 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 85 | | 0.946355 | | 1 1 | 2 5 | 86 | | 0.249762 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 5 4 | 85 64 | (-) 3634 | 0.020759 | | 1 1 1 1 | 2 1 5 4 | 86 64 | (-) 3719 | 0.022928 | | 2 1 2 1 | 2 1 2 4 | 117 64 | (-) 6850 | 0.019857 | | 3 1 3 1 | 2 1 2 4 | 137 64 | (-) 9380 | 0.019857 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9796 Printed all single excitations greater than 0.199217 Printed all double excitations greater than 0.017684 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.8517 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9128 % Double Excitation Contribution (+/-): 0.2712 % / 0.8160 % ||T1||/||T2|| : 9.5384 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 5 | 86 | | 0.334787 | | 2 2 | 1 2 | 116 | | 0.619073 | | 3 3 | 1 2 | 136 | | 0.619074 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 1 2 5 | 116 85 | (-) 6755 | 0.032196 | | 3 1 3 1 | 1 1 2 5 | 136 85 | (-) 9265 | 0.032196 | | 3 2 3 2 | 1 1 2 2 | 136 116 | (+) 9296 | -0.026538 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9388 Printed all single excitations greater than 0.198910 Printed all double excitations greater than 0.020854 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.9339 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8023 % Double Excitation Contribution (+/-): 0.2490 % / 0.9487 % ||T1||/||T2|| : 9.0826 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 85 | | -0.202281 | | 1 1 | 2 5 | 86 | | 0.845427 | | 2 2 | 1 2 | 116 | | -0.253163 | | 3 3 | 1 2 | 136 | | -0.253171 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 2 5 4 | 85 65 | (-) 3635 | 0.028102 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9406 Printed all single excitations greater than 0.198799 Printed all double excitations greater than 0.021888 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= 0.545790 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.230807 6.280565 2 0.545789 14.851681 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 -459.800324992931678 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.2806 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2182 % Double Excitation Contribution (+/-): 0.1577 % / 0.6240 % ||T1||/||T2|| : 11.2657 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 85 | | 0.946355 | | 1 1 | 2 5 | 86 | | 0.249763 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 5 4 | 85 64 | (-) 3634 | 0.020759 | | 1 1 1 1 | 2 1 5 4 | 86 64 | (-) 3719 | 0.022928 | | 2 1 2 1 | 2 1 2 4 | 117 64 | (-) 6850 | 0.019857 | | 3 1 3 1 | 2 1 2 4 | 137 64 | (-) 9380 | 0.019857 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9796 Printed all single excitations greater than 0.199217 Printed all double excitations greater than 0.017684 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.8517 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9128 % Double Excitation Contribution (+/-): 0.2712 % / 0.8160 % ||T1||/||T2|| : 9.5384 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 5 | 86 | | 0.334788 | | 2 2 | 1 2 | 116 | | 0.619073 | | 3 3 | 1 2 | 136 | | 0.619074 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 1 2 5 | 116 85 | (-) 6755 | 0.032196 | | 3 1 3 1 | 1 1 2 5 | 136 85 | (-) 9265 | 0.032196 | | 3 2 3 2 | 1 1 2 2 | 136 116 | (+) 9296 | -0.026538 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9388 Printed all single excitations greater than 0.198910 Printed all double excitations greater than 0.020854 Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.230807 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.231041 6.286932 Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.231041 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.231040 6.286931 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 -460.115073754466891 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.2869 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2288 % Double Excitation Contribution (+/-): 0.1555 % / 0.6157 % ||T1||/||T2|| : 11.3434 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 85 | | 0.946363 | | 1 1 | 2 5 | 86 | | 0.249856 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 5 4 | 85 64 | (-) 3634 | 0.020452 | | 1 1 1 1 | 2 1 5 4 | 86 64 | (-) 3719 | 0.022711 | | 2 1 2 1 | 2 1 2 4 | 117 64 | (-) 6850 | 0.019706 | | 3 1 3 1 | 2 1 2 4 | 137 64 | (-) 9380 | 0.019706 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9797 Printed all single excitations greater than 0.199227 Printed all double excitations greater than 0.017563 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 20600 Converging for 3 roots. Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 2 MULTIPLICITY 1 CC3 excitation energies with Omega= 0.544637 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1925037461 5.2382933975 2 0.4737716930 12.8919835662 3 0.5418307439 14.7439645479 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -460.153610486530226 @@ 2 2 -459.872342539641579 @@ 2 3 -459.804283488788371 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.2383 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.8861 % Double Excitation Contribution : 10.1139 % ||T1||/||T2|| : 2.9812 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 2 | 72 | | 0.924013 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 9 20 1 5 | 59 104 | 10359 | -0.063609 | | 1 1 2 1 | 9 20 2 5 | 80 104 | 10380 | -0.216974 | | 1 1 2 1 | 10 20 2 5 | 81 104 | 10381 | -0.079580 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9546 Printed all single excitations greater than 0.189617 Printed all double excitations greater than 0.063605 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.8920 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.9763 % Double Excitation Contribution : 8.0237 % ||T1||/||T2|| : 3.3857 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 2 2 | 73 | | 0.911802 | | 1 2 | 3 2 | 74 | | 0.204650 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 10 20 2 5 | 81 104 | 10381 | -0.056851 | | 2 2 1 2 | 5 1 3 1 | 25 106 | 10525 | -0.161517 | | 2 2 1 2 | 6 1 3 1 | 26 106 | 10526 | -0.061190 | | 1 2 2 2 | 6 1 1 1 | 56 106 | 10556 | -0.085449 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9558 Printed all single excitations greater than 0.191809 Printed all double excitations greater than 0.056652 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.7440 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.8597 % Double Excitation Contribution : 6.1403 % ||T1||/||T2|| : 3.9097 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 2 2 | 73 | | -0.194066 | | 1 2 | 3 2 | 74 | | 0.942633 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 9 20 2 5 | 80 104 | 10380 | -0.108265 | | 2 2 1 2 | 1 3 1 1 | 1 108 | 10701 | -0.086632 | | 2 2 1 2 | 1 3 3 1 | 21 108 | 10721 | -0.057788 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9741 Printed all single excitations greater than 0.193762 Printed all double excitations greater than 0.049559 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= 0.541831 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.192512 5.238514 2 0.473770 12.891949 3 0.541833 14.744018 Converged root to diff. -0.000002 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 3 -459.804281527552916 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.2385 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.8862 % Double Excitation Contribution : 10.1138 % ||T1||/||T2|| : 2.9812 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 2 | 72 | | 0.924016 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 9 20 1 5 | 59 104 | 10359 | -0.063609 | | 1 1 2 1 | 9 20 2 5 | 80 104 | 10380 | -0.216973 | | 1 1 2 1 | 10 20 2 5 | 81 104 | 10381 | -0.079579 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9546 Printed all single excitations greater than 0.189617 Printed all double excitations greater than 0.063604 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.8919 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.9762 % Double Excitation Contribution : 8.0238 % ||T1||/||T2|| : 3.3857 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 2 2 | 73 | | 0.911808 | | 1 2 | 3 2 | 74 | | 0.204638 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 10 20 2 5 | 81 104 | 10381 | -0.056852 | | 2 2 1 2 | 5 1 3 1 | 25 106 | 10525 | -0.161519 | | 2 2 1 2 | 6 1 3 1 | 26 106 | 10526 | -0.061191 | | 1 2 2 2 | 6 1 1 1 | 56 106 | 10556 | -0.085449 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9558 Printed all single excitations greater than 0.191808 Printed all double excitations greater than 0.056653 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.7440 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.8597 % Double Excitation Contribution : 6.1403 % ||T1||/||T2|| : 3.9097 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 2 2 | 73 | | -0.194031 | | 1 2 | 3 2 | 74 | | 0.942641 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 9 20 2 5 | 80 104 | 10380 | -0.108266 | | 2 2 1 2 | 1 3 1 1 | 1 108 | 10701 | -0.086633 | | 2 2 1 2 | 1 3 3 1 | 21 108 | 10721 | -0.057788 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9741 Printed all single excitations greater than 0.193762 Printed all double excitations greater than 0.049559 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= 0.473770 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.192731 5.244487 2 0.473859 12.894349 Converged root to diff. -0.000088 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -459.872255614123446 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.2445 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.9617 % Double Excitation Contribution : 10.0383 % ||T1||/||T2|| : 2.9936 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 2 | 72 | | 0.924454 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 9 20 1 5 | 59 104 | 10359 | -0.063493 | | 1 1 2 1 | 9 20 2 5 | 80 104 | 10380 | -0.215748 | | 1 1 2 1 | 10 20 2 5 | 81 104 | 10381 | -0.079302 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9547 Printed all single excitations greater than 0.189696 Printed all double excitations greater than 0.063367 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.8943 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.0450 % Double Excitation Contribution : 7.9550 % ||T1||/||T2|| : 3.4016 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 2 2 | 73 | | 0.912215 | | 1 2 | 3 2 | 74 | | 0.204683 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 10 20 2 5 | 81 104 | 10381 | -0.056775 | | 2 2 1 2 | 5 1 3 1 | 25 106 | 10525 | -0.160224 | | 2 2 1 2 | 6 1 3 1 | 26 106 | 10526 | -0.060945 | | 1 2 2 2 | 6 1 1 1 | 56 106 | 10556 | -0.085033 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9560 Printed all single excitations greater than 0.191880 Printed all double excitations greater than 0.056409 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.192731 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.193557 5.266965 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.193557 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.193555 5.266911 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 -460.152558802618444 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.2669 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.2148 % Double Excitation Contribution : 9.7852 % ||T1||/||T2|| : 3.0364 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 2 | 72 | | 0.925920 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 9 20 1 5 | 59 104 | 10359 | -0.063070 | | 1 1 2 1 | 9 20 2 5 | 80 104 | 10380 | -0.211620 | | 1 1 2 1 | 10 20 2 5 | 81 104 | 10381 | -0.078359 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9551 Printed all single excitations greater than 0.189963 Printed all double excitations greater than 0.062562 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 41100 Converging for 3 roots. Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 2 MULTIPLICITY 3 CC3 excitation energies with Omega= 0.528808 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1765431391 4.8039831873 2 0.4578544870 12.4588543581 3 0.5252856995 14.2937509889 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -460.169571093562297 @@ 2 2 -459.888259745645712 @@ 2 3 -459.820828533153815 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.8040 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7367 % Double Excitation Contribution (+/-): 0.1958 % / 2.0675 % ||T1||/||T2|| : 6.5713 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 2 | 72 | | 0.957181 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 21 2 5 | 11 105 | (-) 10411 | 0.030952 | | 1 1 2 1 | 9 20 2 5 | 80 104 | (-) 10380 | 0.094278 | | 1 1 2 1 | 10 20 2 5 | 81 104 | (-) 10381 | 0.038993 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9631 Printed all single excitations greater than 0.197724 Printed all double excitations greater than 0.030089 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.4589 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7074 % Double Excitation Contribution (+/-): 0.4872 % / 1.8054 % ||T1||/||T2|| : 6.5283 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 2 2 | 73 | | 0.904068 | | 1 2 | 3 2 | 74 | | 0.311508 | +-----------------------------------------------------------------------------+ | 2 2 1 2 | 5 1 3 1 | 25 106 | (+) 10525 | -0.049192 | | 2 2 1 2 | 5 1 3 1 | 25 106 | (-) 10525 | 0.081083 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9609 Printed all single excitations greater than 0.197694 Printed all double excitations greater than 0.030283 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.2938 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.0623 % Double Excitation Contribution (+/-): 0.2900 % / 2.6477 % ||T1||/||T2|| : 5.7480 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 2 2 | 73 | | -0.301159 | | 1 2 | 3 2 | 74 | | 0.921233 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 9 20 2 5 | 80 104 | (-) 10380 | 0.120919 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9767 Printed all single excitations greater than 0.197040 Printed all double excitations greater than 0.034280 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= 0.525286 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.176543 4.803983 2 0.457846 12.458618 3 0.525284 14.293700 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 -459.820830422793961 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.8040 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7367 % Double Excitation Contribution (+/-): 0.1958 % / 2.0675 % ||T1||/||T2|| : 6.5714 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 2 | 72 | | 0.957183 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 21 2 5 | 11 105 | (-) 10411 | 0.030952 | | 1 1 2 1 | 9 20 2 5 | 80 104 | (-) 10380 | 0.094277 | | 1 1 2 1 | 10 20 2 5 | 81 104 | (-) 10381 | 0.038993 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9631 Printed all single excitations greater than 0.197724 Printed all double excitations greater than 0.030089 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.4586 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7074 % Double Excitation Contribution (+/-): 0.4872 % / 1.8054 % ||T1||/||T2|| : 6.5283 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 2 2 | 73 | | 0.904091 | | 1 2 | 3 2 | 74 | | 0.311450 | +-----------------------------------------------------------------------------+ | 2 2 1 2 | 5 1 3 1 | 25 106 | (+) 10525 | -0.049193 | | 2 2 1 2 | 5 1 3 1 | 25 106 | (-) 10525 | 0.081084 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9609 Printed all single excitations greater than 0.197694 Printed all double excitations greater than 0.030283 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.2937 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.0623 % Double Excitation Contribution (+/-): 0.2900 % / 2.6477 % ||T1||/||T2|| : 5.7480 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 2 2 | 73 | | -0.301076 | | 1 2 | 3 2 | 74 | | 0.921262 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 9 20 2 5 | 80 104 | (-) 10380 | 0.120921 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9767 Printed all single excitations greater than 0.197040 Printed all double excitations greater than 0.034280 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= 0.457846 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.176713 4.808616 2 0.457921 12.460672 Converged root to diff. -0.000075 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -459.888192931667618 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.8086 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7542 % Double Excitation Contribution (+/-): 0.1947 % / 2.0512 % ||T1||/||T2|| : 6.5975 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 2 | 72 | | 0.957314 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 21 2 5 | 11 105 | (-) 10411 | 0.030796 | | 1 1 2 1 | 9 20 2 5 | 80 104 | (-) 10380 | 0.093687 | | 1 1 2 1 | 10 20 2 5 | 81 104 | (-) 10381 | 0.038864 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9632 Printed all single excitations greater than 0.197741 Printed all double excitations greater than 0.029972 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.4607 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7333 % Double Excitation Contribution (+/-): 0.4796 % / 1.7870 % ||T1||/||T2|| : 6.5664 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 2 2 | 73 | | 0.904288 | | 1 2 | 3 2 | 74 | | 0.311397 | +-----------------------------------------------------------------------------+ | 2 2 1 2 | 5 1 3 1 | 25 106 | (+) 10525 | -0.048618 | | 2 2 1 2 | 5 1 3 1 | 25 106 | (-) 10525 | 0.080408 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9610 Printed all single excitations greater than 0.197720 Printed all double excitations greater than 0.030111 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.176713 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.177340 4.825658 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.177340 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.177340 4.825654 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 -460.168774702581402 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.8257 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8124 % Double Excitation Contribution (+/-): 0.1910 % / 1.9966 % ||T1||/||T2|| : 6.6868 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 2 | 72 | | 0.957741 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 21 2 5 | 11 105 | (-) 10411 | 0.030299 | | 1 1 2 1 | 9 20 2 5 | 80 104 | (-) 10380 | 0.091723 | | 1 1 2 1 | 10 20 2 5 | 81 104 | (-) 10381 | 0.038386 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9634 Printed all single excitations greater than 0.197800 Printed all double excitations greater than 0.029581 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 20600 Converging for 3 roots. Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 3 MULTIPLICITY 1 CC3 excitation energies with Omega= 0.544637 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1925037461 5.2382933975 2 0.4737716930 12.8919835662 3 0.5418307439 14.7439645479 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -460.153610486530226 @@ 3 2 -459.872342539641579 @@ 3 3 -459.804283488788428 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.2383 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.8861 % Double Excitation Contribution : 10.1139 % ||T1||/||T2|| : 2.9812 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 2 | 80 | | 0.924013 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 9 1 2 2 | 19 116 | 11519 | -0.063609 | | 3 2 1 2 | 10 1 4 2 | 40 116 | 11540 | -0.216974 | | 3 2 1 2 | 1 1 5 2 | 41 116 | 11541 | -0.079580 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9546 Printed all single excitations greater than 0.189617 Printed all double excitations greater than 0.063605 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.8920 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.9763 % Double Excitation Contribution : 8.0237 % ||T1||/||T2|| : 3.3857 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 2 2 | 81 | | 0.911802 | | 1 3 | 3 2 | 82 | | 0.204650 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 1 1 5 2 | 41 116 | 11541 | -0.056851 | | 3 2 1 2 | 6 3 4 2 | 36 118 | 11736 | -0.085449 | | 1 2 3 2 | 6 2 2 2 | 85 117 | 11685 | -0.161517 | | 1 2 3 2 | 7 2 2 2 | 86 117 | 11686 | -0.061190 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9558 Printed all single excitations greater than 0.191809 Printed all double excitations greater than 0.056652 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.7440 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.8597 % Double Excitation Contribution : 6.1403 % ||T1||/||T2|| : 3.9097 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 2 2 | 81 | | -0.194066 | | 1 3 | 3 2 | 82 | | 0.942633 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 10 1 4 2 | 40 116 | 11540 | -0.108265 | | 1 2 3 2 | 3 4 1 2 | 61 119 | 11861 | -0.057788 | | 1 2 3 2 | 2 4 2 2 | 81 119 | 11881 | -0.086632 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9741 Printed all single excitations greater than 0.193762 Printed all double excitations greater than 0.049559 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= 0.541831 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.192512 5.238514 2 0.473770 12.891949 3 0.541833 14.744018 Converged root to diff. -0.000002 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 3 -459.804281527552916 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.2385 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.8862 % Double Excitation Contribution : 10.1138 % ||T1||/||T2|| : 2.9812 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 2 | 80 | | 0.924016 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 9 1 2 2 | 19 116 | 11519 | -0.063609 | | 3 2 1 2 | 10 1 4 2 | 40 116 | 11540 | -0.216973 | | 3 2 1 2 | 1 1 5 2 | 41 116 | 11541 | -0.079579 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9546 Printed all single excitations greater than 0.189617 Printed all double excitations greater than 0.063604 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.8919 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.9762 % Double Excitation Contribution : 8.0238 % ||T1||/||T2|| : 3.3857 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 2 2 | 81 | | 0.911808 | | 1 3 | 3 2 | 82 | | 0.204638 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 1 1 5 2 | 41 116 | 11541 | -0.056852 | | 3 2 1 2 | 6 3 4 2 | 36 118 | 11736 | -0.085449 | | 1 2 3 2 | 6 2 2 2 | 85 117 | 11685 | -0.161519 | | 1 2 3 2 | 7 2 2 2 | 86 117 | 11686 | -0.061191 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9558 Printed all single excitations greater than 0.191808 Printed all double excitations greater than 0.056653 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.7440 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.8597 % Double Excitation Contribution : 6.1403 % ||T1||/||T2|| : 3.9097 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 2 2 | 81 | | -0.194031 | | 1 3 | 3 2 | 82 | | 0.942641 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 10 1 4 2 | 40 116 | 11540 | -0.108266 | | 1 2 3 2 | 3 4 1 2 | 61 119 | 11861 | -0.057788 | | 1 2 3 2 | 2 4 2 2 | 81 119 | 11881 | -0.086633 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9741 Printed all single excitations greater than 0.193762 Printed all double excitations greater than 0.049559 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= 0.473770 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.192731 5.244487 2 0.473859 12.894349 Converged root to diff. -0.000088 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -459.872255614123446 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.2445 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.9617 % Double Excitation Contribution : 10.0383 % ||T1||/||T2|| : 2.9936 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 2 | 80 | | 0.924454 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 9 1 2 2 | 19 116 | 11519 | -0.063493 | | 3 2 1 2 | 10 1 4 2 | 40 116 | 11540 | -0.215748 | | 3 2 1 2 | 1 1 5 2 | 41 116 | 11541 | -0.079302 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9547 Printed all single excitations greater than 0.189696 Printed all double excitations greater than 0.063367 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.8943 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.0450 % Double Excitation Contribution : 7.9550 % ||T1||/||T2|| : 3.4016 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 2 2 | 81 | | 0.912215 | | 1 3 | 3 2 | 82 | | 0.204683 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 1 1 5 2 | 41 116 | 11541 | -0.056775 | | 3 2 1 2 | 6 3 4 2 | 36 118 | 11736 | -0.085033 | | 1 2 3 2 | 6 2 2 2 | 85 117 | 11685 | -0.160224 | | 1 2 3 2 | 7 2 2 2 | 86 117 | 11686 | -0.060945 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9560 Printed all single excitations greater than 0.191880 Printed all double excitations greater than 0.056409 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.192731 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.193557 5.266965 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.193557 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.193555 5.266911 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 -460.152558802618501 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.2669 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.2148 % Double Excitation Contribution : 9.7852 % ||T1||/||T2|| : 3.0364 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 2 | 80 | | 0.925920 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 9 1 2 2 | 19 116 | 11519 | -0.063070 | | 3 2 1 2 | 10 1 4 2 | 40 116 | 11540 | -0.211620 | | 3 2 1 2 | 1 1 5 2 | 41 116 | 11541 | -0.078359 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9551 Printed all single excitations greater than 0.189963 Printed all double excitations greater than 0.062562 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 41100 Converging for 3 roots. Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 3 MULTIPLICITY 3 CC3 excitation energies with Omega= 0.528808 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1765431391 4.8039831873 2 0.4578544870 12.4588543581 3 0.5252856995 14.2937509889 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -460.169571093562297 @@ 3 2 -459.888259745645712 @@ 3 3 -459.820828533153872 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.8040 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7367 % Double Excitation Contribution (+/-): 0.1958 % / 2.0675 % ||T1||/||T2|| : 6.5713 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 2 | 80 | | 0.957181 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 10 1 4 2 | 40 116 | (-) 11540 | 0.094278 | | 3 2 1 2 | 1 1 5 2 | 41 116 | (-) 11541 | 0.038993 | | 1 2 3 2 | 12 1 2 2 | 91 116 | (-) 11591 | 0.030952 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9631 Printed all single excitations greater than 0.197724 Printed all double excitations greater than 0.030089 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.4589 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7074 % Double Excitation Contribution (+/-): 0.4872 % / 1.8054 % ||T1||/||T2|| : 6.5283 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 2 2 | 81 | | 0.904068 | | 1 3 | 3 2 | 82 | | 0.311508 | +-----------------------------------------------------------------------------+ | 1 2 3 2 | 6 2 2 2 | 85 117 | (+) 11685 | -0.049192 | | 1 2 3 2 | 6 2 2 2 | 85 117 | (-) 11685 | 0.081083 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9609 Printed all single excitations greater than 0.197694 Printed all double excitations greater than 0.030283 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.2938 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.0623 % Double Excitation Contribution (+/-): 0.2900 % / 2.6477 % ||T1||/||T2|| : 5.7480 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 2 2 | 81 | | -0.301159 | | 1 3 | 3 2 | 82 | | 0.921233 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 10 1 4 2 | 40 116 | (-) 11540 | 0.120919 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9767 Printed all single excitations greater than 0.197040 Printed all double excitations greater than 0.034280 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= 0.525286 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.176543 4.803983 2 0.457846 12.458618 3 0.525284 14.293700 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 -459.820830422794018 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.8040 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7367 % Double Excitation Contribution (+/-): 0.1958 % / 2.0675 % ||T1||/||T2|| : 6.5714 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 2 | 80 | | 0.957183 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 10 1 4 2 | 40 116 | (-) 11540 | 0.094277 | | 3 2 1 2 | 1 1 5 2 | 41 116 | (-) 11541 | 0.038993 | | 1 2 3 2 | 12 1 2 2 | 91 116 | (-) 11591 | 0.030952 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9631 Printed all single excitations greater than 0.197724 Printed all double excitations greater than 0.030089 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.4586 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7074 % Double Excitation Contribution (+/-): 0.4872 % / 1.8054 % ||T1||/||T2|| : 6.5283 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 2 2 | 81 | | 0.904091 | | 1 3 | 3 2 | 82 | | 0.311450 | +-----------------------------------------------------------------------------+ | 1 2 3 2 | 6 2 2 2 | 85 117 | (+) 11685 | -0.049193 | | 1 2 3 2 | 6 2 2 2 | 85 117 | (-) 11685 | 0.081084 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9609 Printed all single excitations greater than 0.197694 Printed all double excitations greater than 0.030283 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.2937 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.0623 % Double Excitation Contribution (+/-): 0.2900 % / 2.6477 % ||T1||/||T2|| : 5.7480 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 2 2 | 81 | | -0.301076 | | 1 3 | 3 2 | 82 | | 0.921262 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 10 1 4 2 | 40 116 | (-) 11540 | 0.120921 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9767 Printed all single excitations greater than 0.197040 Printed all double excitations greater than 0.034280 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= 0.457846 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.176713 4.808616 2 0.457921 12.460672 Converged root to diff. -0.000075 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -459.888192931667618 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.8086 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7542 % Double Excitation Contribution (+/-): 0.1947 % / 2.0512 % ||T1||/||T2|| : 6.5975 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 2 | 80 | | 0.957314 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 10 1 4 2 | 40 116 | (-) 11540 | 0.093687 | | 3 2 1 2 | 1 1 5 2 | 41 116 | (-) 11541 | 0.038864 | | 1 2 3 2 | 12 1 2 2 | 91 116 | (-) 11591 | 0.030796 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9632 Printed all single excitations greater than 0.197741 Printed all double excitations greater than 0.029972 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.4607 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7333 % Double Excitation Contribution (+/-): 0.4796 % / 1.7870 % ||T1||/||T2|| : 6.5664 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 2 2 | 81 | | 0.904288 | | 1 3 | 3 2 | 82 | | 0.311397 | +-----------------------------------------------------------------------------+ | 1 2 3 2 | 6 2 2 2 | 85 117 | (+) 11685 | -0.048618 | | 1 2 3 2 | 6 2 2 2 | 85 117 | (-) 11685 | 0.080408 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9610 Printed all single excitations greater than 0.197720 Printed all double excitations greater than 0.030111 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.176713 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.177340 4.825658 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.177340 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.177340 4.825654 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 -460.168774702581402 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.8257 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8124 % Double Excitation Contribution (+/-): 0.1910 % / 1.9966 % ||T1||/||T2|| : 6.6868 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 2 | 80 | | 0.957741 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 10 1 4 2 | 40 116 | (-) 11540 | 0.091723 | | 3 2 1 2 | 1 1 5 2 | 41 116 | (-) 11541 | 0.038386 | | 1 2 3 2 | 12 1 2 2 | 91 116 | (-) 11591 | 0.030299 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9634 Printed all single excitations greater than 0.197800 Printed all double excitations greater than 0.029581 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 18760 Converging for 3 roots. Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 4 MULTIPLICITY 1 CC3 excitation energies with Omega= 0.643620 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5776512617 15.7186904204 2 0.5929467957 16.1349030737 3 0.5930992601 16.1390518418 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -459.768462970988480 @@ 4 2 -459.753167436952367 @@ 4 3 -459.753014972528263 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.7187 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 7.7058 % Double Excitation Contribution : 92.2942 % ||T1||/||T2|| : 0.2889 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 2 | 51 | | -0.189439 | | 3 2 | 1 2 | 31 | | -0.189439 | +-----------------------------------------------------------------------------+ | 1 1 3 2 | 14 9 1 2 | 72 80 | 7972 | -0.885008 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9247 Printed all single excitations greater than 0.055519 Printed all double excitations greater than 0.192140 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.1349 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.5162 % Double Excitation Contribution : 10.4838 % ||T1||/||T2|| : 2.9221 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 2 | 51 | | 0.654894 | | 3 2 | 1 2 | 31 | | 0.654894 | +-----------------------------------------------------------------------------+ | 1 1 3 2 | 14 9 1 2 | 72 80 | 7972 | -0.219289 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9518 Printed all single excitations greater than 0.189226 Printed all double excitations greater than 0.064757 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.1391 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.8122 % Double Excitation Contribution : 5.1878 % ||T1||/||T2|| : 4.2750 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 2 | 51 | | 0.672637 | | 3 2 | 1 2 | 31 | | -0.672637 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 6 12 1 4 | 26 75 | 14466 | 0.045769 | | 2 1 3 1 | 5 11 2 4 | 55 74 | 14435 | 0.053361 | | 2 1 3 1 | 6 12 1 4 | 46 75 | 14486 | 0.045769 | | 4 2 1 2 | 3 8 4 2 | 15 123 | 17335 | -0.053361 | | 4 2 1 2 | 2 9 2 2 | 6 124 | 17386 | -0.045769 | | 2 2 3 2 | 6 8 1 2 | 46 123 | 17366 | -0.045769 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9586 Printed all single excitations greater than 0.194743 Printed all double excitations greater than 0.045553 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= 0.593099 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.580142 15.786476 2 0.593143 16.140252 3 0.593211 16.142087 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= 0.593211 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.580137 15.786333 2 0.593143 16.140250 3 0.593210 16.142071 Converged root to diff. 0.000001 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -459.752904028097987 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.7863 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 10.6678 % Double Excitation Contribution : 89.3322 % ||T1||/||T2|| : 0.3456 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 2 | 51 | | -0.225922 | | 3 2 | 1 2 | 31 | | -0.225922 | +-----------------------------------------------------------------------------+ | 1 1 3 2 | 14 9 1 2 | 72 80 | 7972 | -0.868760 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9256 Printed all single excitations greater than 0.065323 Printed all double excitations greater than 0.189031 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.1403 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.8320 % Double Excitation Contribution : 5.1680 % ||T1||/||T2|| : 4.2837 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 2 | 51 | | 0.672708 | | 3 2 | 1 2 | 31 | | -0.672708 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 6 12 1 4 | 26 75 | 14466 | 0.045652 | | 2 1 3 1 | 5 11 2 4 | 55 74 | 14435 | 0.053115 | | 2 1 3 1 | 6 12 1 4 | 46 75 | 14486 | 0.045652 | | 4 2 1 2 | 3 8 4 2 | 15 123 | 17335 | -0.053115 | | 4 2 1 2 | 2 9 2 2 | 6 124 | 17386 | -0.045652 | | 2 2 3 2 | 6 8 1 2 | 46 123 | 17366 | -0.045652 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9587 Printed all single excitations greater than 0.194763 Printed all double excitations greater than 0.045466 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.1421 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 87.4285 % Double Excitation Contribution : 12.5715 % ||T1||/||T2|| : 2.6371 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 2 | 51 | | 0.646237 | | 3 2 | 1 2 | 31 | | 0.646237 | +-----------------------------------------------------------------------------+ | 1 1 3 2 | 14 9 1 2 | 72 80 | 7972 | -0.259246 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9500 Printed all single excitations greater than 0.187006 Printed all double excitations greater than 0.070913 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= 0.593143 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.580140 15.786418 2 0.593143 16.140251 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 -459.752970899665172 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.7864 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 10.6678 % Double Excitation Contribution : 89.3322 % ||T1||/||T2|| : 0.3456 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 2 | 51 | | -0.225922 | | 3 2 | 1 2 | 31 | | -0.225922 | +-----------------------------------------------------------------------------+ | 1 1 3 2 | 14 9 1 2 | 72 80 | 7972 | -0.868760 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9256 Printed all single excitations greater than 0.065323 Printed all double excitations greater than 0.189031 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.1403 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.8320 % Double Excitation Contribution : 5.1680 % ||T1||/||T2|| : 4.2837 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 2 | 51 | | 0.672708 | | 3 2 | 1 2 | 31 | | -0.672708 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 6 12 1 4 | 26 75 | 14466 | 0.045652 | | 2 1 3 1 | 5 11 2 4 | 55 74 | 14435 | 0.053115 | | 2 1 3 1 | 6 12 1 4 | 46 75 | 14486 | 0.045652 | | 4 2 1 2 | 3 8 4 2 | 15 123 | 17335 | -0.053115 | | 4 2 1 2 | 2 9 2 2 | 6 124 | 17386 | -0.045652 | | 2 2 3 2 | 6 8 1 2 | 46 123 | 17366 | -0.045652 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9587 Printed all single excitations greater than 0.194763 Printed all double excitations greater than 0.045466 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.580140 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.580746 15.802902 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.580746 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.580718 15.802154 Converged root to diff. 0.000028 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -459.765395752311633 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.8022 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 11.6495 % Double Excitation Contribution : 88.3505 % ||T1||/||T2|| : 0.3631 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 2 | 51 | | -0.236761 | | 3 2 | 1 2 | 31 | | -0.236761 | +-----------------------------------------------------------------------------+ | 1 1 3 2 | 14 9 1 2 | 72 80 | 7972 | -0.863398 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9260 Printed all single excitations greater than 0.068263 Printed all double excitations greater than 0.187990 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 37460 Converging for 3 roots. Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 4 MULTIPLICITY 3 CC3 excitation energies with Omega= 0.618962 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5283772852 14.3778773164 2 0.5733142806 15.6006751622 3 0.5953330492 16.1998363335 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -459.817736947410424 @@ 4 2 -459.772799952057994 @@ 4 3 -459.750781183489835 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.3779 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 2.7083 % Double Excitation Contribution (+/-): 0.3136 % / 96.9781 % ||T1||/||T2|| : 0.1668 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 2 | 51 | | -0.090159 | | 2 3 | 2 2 | 52 | | 0.069974 | | 3 2 | 1 2 | 31 | | 0.090159 | | 3 2 | 2 2 | 32 | | -0.069974 | +-----------------------------------------------------------------------------+ | 1 1 3 2 | 14 9 1 2 | 72 80 | (-) 7972 | 0.911031 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9252 Printed all single excitations greater than 0.032914 Printed all double excitations greater than 0.197273 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.6007 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6871 % Double Excitation Contribution (+/-): 0.2401 % / 1.0728 % ||T1||/||T2|| : 8.6700 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 2 | 51 | | 0.684032 | | 3 2 | 1 2 | 31 | | 0.684032 | +-----------------------------------------------------------------------------+ | 2 1 3 1 | 5 11 2 4 | 55 74 | (-) 14435 | 0.027268 | | 4 2 1 2 | 3 8 4 2 | 15 123 | (-) 17335 | 0.027268 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9681 Printed all single excitations greater than 0.198683 Printed all double excitations greater than 0.022916 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.1998 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3477 % Double Excitation Contribution (+/-): 0.2743 % / 1.3779 % ||T1||/||T2|| : 7.7151 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 2 | 51 | | 0.686416 | | 3 2 | 1 2 | 31 | | -0.686416 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 6 12 1 4 | 26 75 | (-) 14466 | -0.028147 | | 2 1 3 1 | 5 11 2 4 | 55 74 | (-) 14435 | -0.027634 | | 4 2 1 2 | 3 8 4 2 | 15 123 | (-) 17335 | 0.027634 | | 4 2 1 2 | 2 9 2 2 | 6 124 | (-) 17386 | 0.028147 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9723 Printed all single excitations greater than 0.198341 Printed all double excitations greater than 0.025708 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= 0.595333 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.529671 14.413087 2 0.573331 15.601124 3 0.595361 16.200597 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 -459.750753213794439 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.4131 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 2.8113 % Double Excitation Contribution (+/-): 0.3148 % / 96.8739 % ||T1||/||T2|| : 0.1701 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 2 | 51 | | -0.092570 | | 2 3 | 2 2 | 52 | | 0.070463 | | 3 2 | 1 2 | 31 | | 0.092570 | | 3 2 | 2 2 | 32 | | -0.070463 | +-----------------------------------------------------------------------------+ | 1 1 3 2 | 14 9 1 2 | 72 80 | (-) 7972 | 0.910098 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9248 Printed all single excitations greater than 0.033534 Printed all double excitations greater than 0.197169 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.6011 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6891 % Double Excitation Contribution (+/-): 0.2396 % / 1.0713 % ||T1||/||T2|| : 8.6766 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 2 | 51 | | 0.684038 | | 3 2 | 1 2 | 31 | | 0.684038 | +-----------------------------------------------------------------------------+ | 2 1 3 1 | 5 11 2 4 | 55 74 | (-) 14435 | 0.027239 | | 4 2 1 2 | 3 8 4 2 | 15 123 | (-) 17335 | 0.027239 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9681 Printed all single excitations greater than 0.198685 Printed all double excitations greater than 0.022899 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.2006 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3483 % Double Excitation Contribution (+/-): 0.2737 % / 1.3779 % ||T1||/||T2|| : 7.7166 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 2 | 51 | | 0.686400 | | 3 2 | 1 2 | 31 | | -0.686400 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 6 12 1 4 | 26 75 | (-) 14466 | -0.028120 | | 2 1 3 1 | 5 11 2 4 | 55 74 | (-) 14435 | -0.027601 | | 4 2 1 2 | 3 8 4 2 | 15 123 | (-) 17335 | 0.027601 | | 4 2 1 2 | 2 9 2 2 | 6 124 | (-) 17386 | 0.028120 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9723 Printed all single excitations greater than 0.198341 Printed all double excitations greater than 0.025703 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= 0.573331 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.530847 14.445093 2 0.573352 15.601713 Converged root to diff. -0.000022 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -459.772761803382252 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.4451 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 2.9157 % Double Excitation Contribution (+/-): 0.3157 % / 96.7686 % ||T1||/||T2|| : 0.1733 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 2 | 51 | | -0.094826 | | 2 3 | 2 2 | 52 | | 0.071113 | | 3 2 | 1 2 | 31 | | 0.094826 | | 3 2 | 2 2 | 32 | | -0.071113 | +-----------------------------------------------------------------------------+ | 1 1 3 2 | 14 9 1 2 | 72 80 | (-) 7972 | 0.909215 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9245 Printed all single excitations greater than 0.034151 Printed all double excitations greater than 0.197063 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.6017 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6917 % Double Excitation Contribution (+/-): 0.2391 % / 1.0693 % ||T1||/||T2|| : 8.6852 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 2 | 51 | | 0.684045 | | 3 2 | 1 2 | 31 | | 0.684045 | +-----------------------------------------------------------------------------+ | 2 1 3 1 | 5 11 2 4 | 55 74 | (-) 14435 | 0.027187 | | 4 2 1 2 | 3 8 4 2 | 15 123 | (-) 17335 | 0.027187 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9681 Printed all single excitations greater than 0.198687 Printed all double excitations greater than 0.022877 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.530847 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.533034 14.504606 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.533034 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.532928 14.501707 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.532928 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.532933 14.501848 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 -459.813181090982027 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.5018 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 3.1182 % Double Excitation Contribution (+/-): 0.3174 % / 96.5644 % ||T1||/||T2|| : 0.1794 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 2 | 51 | | -0.099263 | | 2 3 | 2 2 | 52 | | 0.072086 | | 3 2 | 1 2 | 31 | | 0.099263 | | 3 2 | 2 2 | 32 | | -0.072086 | +-----------------------------------------------------------------------------+ | 1 1 3 2 | 14 9 1 2 | 72 80 | (-) 7972 | 0.907515 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9239 Printed all single excitations greater than 0.035317 Printed all double excitations greater than 0.196857 ******************************************************************************* ******************************************************************************* * * * * * SUMMARY OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* Total SCF energy: -460.0672259617 Total MP2 energy: -460.3166794738 Total CC2 energy: -460.3179219520 +=============================================================================+ | sym. | Exci. | CC2 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.3811773 | 10.37236 | 83658.755 | 97.08 | | ^1A1 | 2 | 0.5993285 | 16.30856 | 131537.391 | 97.50 | | ^1A1 | 3 | 0.6025087 | 16.39510 | 132235.378 | 96.74 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.2308701 | 6.28230 | 50670.134 | 99.50 | | ^3A1 | 2 | 0.5493318 | 14.94808 | 120564.397 | 99.34 | | ^3A1 | 3 | 0.5517786 | 15.01466 | 121101.409 | 99.35 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.2056440 | 5.59586 | 45133.639 | 95.76 | | ^1B1 | 2 | 0.4795170 | 13.04832 | 105241.805 | 95.61 | | ^1B1 | 3 | 0.5484405 | 14.92382 | 120368.771 | 96.75 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.1847464 | 5.02721 | 40547.152 | 98.94 | | ^3B1 | 2 | 0.4622887 | 12.57951 | 101460.634 | 98.70 | | ^3B1 | 3 | 0.5315245 | 14.46352 | 116656.153 | 98.96 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.2056440 | 5.59586 | 45133.639 | 95.76 | | ^1B2 | 2 | 0.4795170 | 13.04832 | 105241.805 | 95.61 | | ^1B2 | 3 | 0.5484405 | 14.92382 | 120368.771 | 96.75 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.1847464 | 5.02721 | 40547.152 | 98.94 | | ^3B2 | 2 | 0.4622887 | 12.57951 | 101460.634 | 98.70 | | ^3B2 | 3 | 0.5315245 | 14.46352 | 116656.153 | 98.96 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.5993283 | 16.30855 | 131537.359 | 97.10 | | ^1A2 | 2 | 0.6010305 | 16.35487 | 131910.943 | 97.21 | | ^1A2 | 3 | 0.6511127 | 17.71768 | 142902.713 | 97.28 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.5786978 | 15.74717 | 127009.476 | 99.21 | | ^3A2 | 2 | 0.6030485 | 16.40978 | 132353.846 | 99.09 | | ^3A2 | 3 | 0.6240544 | 16.98138 | 136964.107 | 99.27 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -459.9367446149 2 ^1A1 -459.7185934935 3 ^1A1 -459.7154132302 1 ^3A1 -460.0870518313 2 ^3A1 -459.7685901360 3 ^3A1 -459.7661433276 1 ^1B1 -460.1122779617 2 ^1B1 -459.8384049995 3 ^1B1 -459.7694814717 1 ^3B1 -460.1331755342 2 ^3B1 -459.8556332833 3 ^3B1 -459.7863974052 1 ^1B2 -460.1122779617 2 ^1B2 -459.8384049995 3 ^1B2 -459.7694814717 1 ^3B2 -460.1331755342 2 ^3B2 -459.8556332833 3 ^3B2 -459.7863974052 1 ^1A2 -459.7185936424 2 ^1A2 -459.7168914682 3 ^1A2 -459.6668092776 1 ^3A2 -459.7392241942 2 ^3A2 -459.7148734527 3 ^3A2 -459.6938675563 Total SCF energy: -460.0672259617 Total RSTAR energy: -460.3179219520 Total CCSD energy: -460.3364624727 +=============================================================================+ | sym. | Exci. | CCSD Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.3790509 | 10.31450 | 83192.048 | 95.10 | | ^1A1 | 2 | 0.5937996 | 16.15811 | 130323.941 | 96.12 | | ^1A1 | 3 | 0.5960698 | 16.21989 | 130822.205 | 91.85 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.2300530 | 6.26006 | 50490.793 | 99.32 | | ^3A1 | 2 | 0.5467272 | 14.87720 | 119992.748 | 99.12 | | ^3A1 | 3 | 0.5500230 | 14.96689 | 120716.093 | 99.02 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.1988153 | 5.41004 | 43634.916 | 92.16 | | ^1B1 | 2 | 0.4773515 | 12.98939 | 104766.543 | 93.92 | | ^1B1 | 3 | 0.5446372 | 14.82033 | 119534.048 | 95.45 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.1808027 | 4.91989 | 39681.602 | 98.24 | | ^3B1 | 2 | 0.4605221 | 12.53144 | 101072.927 | 98.37 | | ^3B1 | 3 | 0.5288078 | 14.38959 | 116059.905 | 98.63 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.1988153 | 5.41004 | 43634.916 | 92.16 | | ^1B2 | 2 | 0.4773515 | 12.98939 | 104766.543 | 93.92 | | ^1B2 | 3 | 0.5446372 | 14.82033 | 119534.048 | 95.45 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.1808027 | 4.91989 | 39681.602 | 98.24 | | ^3B2 | 2 | 0.4605221 | 12.53144 | 101072.927 | 98.37 | | ^3B2 | 3 | 0.5288078 | 14.38959 | 116059.905 | 98.63 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.5937997 | 16.15811 | 130323.963 | 95.52 | | ^1A2 | 2 | 0.5950128 | 16.19112 | 130590.210 | 95.72 | | ^1A2 | 3 | 0.6436201 | 17.51379 | 141258.288 | 95.48 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.5747812 | 15.64059 | 126149.891 | 98.93 | | ^3A2 | 2 | 0.5963643 | 16.22790 | 130886.838 | 98.60 | | ^3A2 | 3 | 0.6189624 | 16.84282 | 135846.548 | 98.88 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -459.9574116093 2 ^1A1 -459.7426628995 3 ^1A1 -459.7403926418 1 ^3A1 -460.1064094897 2 ^3A1 -459.7897352803 3 ^3A1 -459.7864394789 1 ^1B1 -460.1376471641 2 ^1B1 -459.8591109754 3 ^1B1 -459.7918252701 1 ^3B1 -460.1556597901 2 ^3B1 -459.8759403301 3 ^3B1 -459.8076546325 1 ^1B2 -460.1376471641 2 ^1B2 -459.8591109754 3 ^1B2 -459.7918252701 1 ^3B2 -460.1556597901 2 ^3B2 -459.8759403301 3 ^3B2 -459.8076546325 1 ^1A2 -459.7426628022 2 ^1A2 -459.7414496892 3 ^1A2 -459.6928423501 1 ^3A2 -459.7616812719 2 ^3A2 -459.7400981537 3 ^3A2 -459.7175000512 Total SCF energy: -460.0672259617 Total RSTAR energy: -460.3364624727 Total CC3 energy: -460.3461142326 +=============================================================================+ | sym. | Exci. | CC3 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.3753660 | 10.21423 | 82383.313 | 94.18 | | ^1A1 | 2 | 0.5739466 | 15.61788 | 125966.708 | 47.66 | | ^1A1 | 3 | 0.5807255 | 15.80235 | 127454.522 | 18.68 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.2310405 | 6.28693 | 50707.523 | 99.23 | | ^3A1 | 2 | 0.5457892 | 14.85168 | 119786.891 | 98.91 | | ^3A1 | 3 | 0.5488098 | 14.93387 | 120449.824 | 98.80 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.1935554 | 5.26691 | 42480.506 | 90.21 | | ^1B1 | 2 | 0.4738586 | 12.89435 | 103999.945 | 92.05 | | ^1B1 | 3 | 0.5418327 | 14.74402 | 118918.532 | 93.86 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.1773395 | 4.82565 | 38921.528 | 97.81 | | ^3B1 | 2 | 0.4579213 | 12.46067 | 100502.108 | 97.73 | | ^3B1 | 3 | 0.5252838 | 14.29370 | 115286.469 | 97.06 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.1935554 | 5.26691 | 42480.506 | 90.21 | | ^1B2 | 2 | 0.4738586 | 12.89435 | 103999.945 | 92.05 | | ^1B2 | 3 | 0.5418327 | 14.74402 | 118918.532 | 93.86 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.1773395 | 4.82565 | 38921.528 | 97.81 | | ^3B2 | 2 | 0.4579213 | 12.46067 | 100502.108 | 97.73 | | ^3B2 | 3 | 0.5252838 | 14.29370 | 115286.469 | 97.06 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.5807185 | 15.80215 | 127452.973 | 11.65 | | ^1A2 | 2 | 0.5931433 | 16.14025 | 130179.913 | 94.83 | | ^1A2 | 3 | 0.5932102 | 16.14207 | 130194.590 | 87.43 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.5329331 | 14.50185 | 116965.304 | 3.12 | | ^3A2 | 2 | 0.5733524 | 15.60171 | 125836.312 | 98.69 | | ^3A2 | 3 | 0.5953610 | 16.20060 | 130666.639 | 98.35 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -459.9707482375 2 ^1A1 -459.7721676762 3 ^1A1 -459.7653886958 1 ^3A1 -460.1150737545 2 ^3A1 -459.8003249929 3 ^3A1 -459.7973044498 1 ^1B1 -460.1525588026 2 ^1B1 -459.8722556141 3 ^1B1 -459.8042815276 1 ^3B1 -460.1687747026 2 ^3B1 -459.8881929317 3 ^3B1 -459.8208304228 1 ^1B2 -460.1525588026 2 ^1B2 -459.8722556141 3 ^1B2 -459.8042815276 1 ^3B2 -460.1687747026 2 ^3B2 -459.8881929317 3 ^3B2 -459.8208304228 1 ^1A2 -459.7653957523 2 ^1A2 -459.7529708997 3 ^1A2 -459.7529040281 1 ^3A2 -459.8131810910 2 ^3A2 -459.7727618034 3 ^3A2 -459.7507532138 1 a.u. = 27.21138 eV. 1 a.u. = 219474.62934 cm-1. ******************************************************************************* ******************************************************************************* * * * * * END OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* CPU and wall time for CC : 6355.921 1609.310 Date and time (Linux) : Thu Jan 16 10:26:07 2020 Host name : nazare094.cluster .-------------------------------------. | End of Coupled Cluster Section (CC) | `-------------------------------------' Total CPU time used in DALTON: 1 hour 45 minutes 56 seconds Total wall time used in DALTON: 26 minutes 49 seconds Date and time (Linux) : Thu Jan 16 10:26:07 2020 Host name : nazare094.cluster