************************************************************************ *************** Dalton - An Electronic Structure Program *************** ************************************************************************ This is output from DALTON release Dalton2017.alpha (2017) ( Web site: http://daltonprogram.org ) ---------------------------------------------------------------------------- NOTE: Dalton is an experimental code for the evaluation of molecular properties using (MC)SCF, DFT, CI, and CC wave functions. The authors accept no responsibility for the performance of the code or for the correctness of the results. The code (in whole or part) is provided under a licence and is not to be reproduced for further distribution without the written permission of the authors or their representatives. See the home page "http://daltonprogram.org" for further information. If results obtained with this code are published, the appropriate citations would be both of: K. Aidas, C. Angeli, K. L. Bak, V. Bakken, R. Bast, L. Boman, O. Christiansen, R. Cimiraglia, S. Coriani, P. Dahle, E. K. Dalskov, U. Ekstroem, T. Enevoldsen, J. J. Eriksen, P. Ettenhuber, B. Fernandez, L. Ferrighi, H. Fliegl, L. Frediani, K. Hald, A. Halkier, C. Haettig, H. Heiberg, T. Helgaker, A. C. Hennum, H. Hettema, E. Hjertenaes, S. Hoest, I.-M. Hoeyvik, M. F. Iozzi, B. Jansik, H. J. Aa. Jensen, D. Jonsson, P. Joergensen, J. Kauczor, S. Kirpekar, T. Kjaergaard, W. Klopper, S. Knecht, R. Kobayashi, H. Koch, J. Kongsted, A. Krapp, K. Kristensen, A. Ligabue, O. B. Lutnaes, J. I. Melo, K. V. Mikkelsen, R. H. Myhre, C. Neiss, C. B. Nielsen, P. Norman, J. Olsen, J. M. H. Olsen, A. Osted, M. J. Packer, F. Pawlowski, T. B. Pedersen, P. F. Provasi, S. Reine, Z. Rinkevicius, T. A. Ruden, K. Ruud, V. Rybkin, P. Salek, C. C. M. Samson, A. Sanchez de Meras, T. Saue, S. P. A. Sauer, B. Schimmelpfennig, K. Sneskov, A. H. Steindal, K. O. Sylvester-Hvid, P. R. Taylor, A. M. Teale, E. I. Tellgren, D. P. Tew, A. J. Thorvaldsen, L. Thoegersen, O. Vahtras, M. A. Watson, D. J. D. Wilson, M. Ziolkowski and H. Agren, "The Dalton quantum chemistry program system", WIREs Comput. Mol. Sci. 2014, 4:269–284 (doi: 10.1002/wcms.1172) and Dalton, a Molecular Electronic Structure Program, Release Dalton2017.alpha (2017), see http://daltonprogram.org ---------------------------------------------------------------------------- Authors in alphabetical order (major contribution(s) in parenthesis): Kestutis Aidas, Vilnius University, Lithuania (QM/MM) Celestino Angeli, University of Ferrara, Italy (NEVPT2) Keld L. Bak, UNI-C, Denmark (AOSOPPA, non-adiabatic coupling, magnetic properties) Vebjoern Bakken, University of Oslo, Norway (DALTON; geometry optimizer, symmetry detection) Radovan Bast, UiT The Arctic U. of Norway, Norway (DALTON installation and execution frameworks) Pablo Baudin, University of Valencia, Spain (Cholesky excitation energies) Linus Boman, NTNU, Norway (Cholesky decomposition and subsystems) Ove Christiansen, Aarhus University, Denmark (CC module) Renzo Cimiraglia, University of Ferrara, Italy (NEVPT2) Sonia Coriani, University of Trieste, Italy (CC module, MCD in RESPONS) Janusz Cukras, University of Trieste, Italy (MChD in RESPONS) Paal Dahle, University of Oslo, Norway (Parallelization) Erik K. Dalskov, UNI-C, Denmark (SOPPA) Thomas Enevoldsen, Univ. of Southern Denmark, Denmark (SOPPA) Janus J. Eriksen, Aarhus University, Denmark (Polarizable embedding model, TDA) Rasmus Faber, University of Copenhagen, Denmark (Vib.avg. NMR with SOPPA, parallel AO-SOPPA) Berta Fernandez, U. of Santiago de Compostela, Spain (doublet spin, ESR in RESPONS) Lara Ferrighi, Aarhus University, Denmark (PCM Cubic response) Heike Fliegl, University of Oslo, Norway (CCSD(R12)) Luca Frediani, UiT The Arctic U. of Norway, Norway (PCM) Bin Gao, UiT The Arctic U. of Norway, Norway (Gen1Int library) Christof Haettig, Ruhr-University Bochum, Germany (CC module) Kasper Hald, Aarhus University, Denmark (CC module) Asger Halkier, Aarhus University, Denmark (CC module) Frederik Beyer Hansen, University of Copenhagen, Denmark (Parallel AO-SOPPA) Erik D. Hedegaard, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM) Hanne Heiberg, University of Oslo, Norway (geometry analysis, selected one-electron integrals) Trygve Helgaker, University of Oslo, Norway (DALTON; ABACUS, ERI, DFT modules, London, and much more) Alf Christian Hennum, University of Oslo, Norway (Parity violation) Hinne Hettema, University of Auckland, New Zealand (quadratic response in RESPONS; SIRIUS supersymmetry) Eirik Hjertenaes, NTNU, Norway (Cholesky decomposition) Pi A. B. Haase, University of Copenhagen, Denmark (Triplet AO-SOPPA) Maria Francesca Iozzi, University of Oslo, Norway (RPA) Brano Jansik Technical Univ. of Ostrava Czech Rep. (DFT cubic response) Hans Joergen Aa. Jensen, Univ. of Southern Denmark, Denmark (DALTON; SIRIUS, RESPONS, ABACUS modules, London, and much more) Dan Jonsson, UiT The Arctic U. of Norway, Norway (cubic response in RESPONS module) Poul Joergensen, Aarhus University, Denmark (RESPONS, ABACUS, and CC modules) Maciej Kaminski, University of Warsaw, Poland (CPPh in RESPONS) Joanna Kauczor, Linkoeping University, Sweden (Complex polarization propagator (CPP) module) Sheela Kirpekar, Univ. of Southern Denmark, Denmark (Mass-velocity & Darwin integrals) Wim Klopper, KIT Karlsruhe, Germany (R12 code in CC, SIRIUS, and ABACUS modules) Stefan Knecht, ETH Zurich, Switzerland (Parallel CI and MCSCF) Rika Kobayashi, Australian National Univ., Australia (DIIS in CC, London in MCSCF) Henrik Koch, NTNU, Norway (CC module, Cholesky decomposition) Jacob Kongsted, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM) Andrea Ligabue, University of Modena, Italy (CTOCD, AOSOPPA) Nanna H. List Univ. of Southern Denmark, Denmark (Polarizable embedding model) Ola B. Lutnaes, University of Oslo, Norway (DFT Hessian) Juan I. Melo, University of Buenos Aires, Argentina (LRESC, Relativistic Effects on NMR Shieldings) Kurt V. Mikkelsen, University of Copenhagen, Denmark (MC-SCRF and QM/MM) Rolf H. Myhre, NTNU, Norway (Cholesky, subsystems and ECC2) Christian Neiss, Univ. Erlangen-Nuernberg, Germany (CCSD(R12)) Christian B. Nielsen, University of Copenhagen, Denmark (QM/MM) Patrick Norman, Linkoeping University, Sweden (Cubic response and complex frequency response in RESPONS) Jeppe Olsen, Aarhus University, Denmark (SIRIUS CI/density modules) Jogvan Magnus H. Olsen, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM) Anders Osted, Copenhagen University, Denmark (QM/MM) Martin J. Packer, University of Sheffield, UK (SOPPA) Filip Pawlowski, Kazimierz Wielki University, Poland (CC3) Morten N. Pedersen, Univ. of Southern Denmark, Denmark (Polarizable embedding model) Thomas B. Pedersen, University of Oslo, Norway (Cholesky decomposition) Patricio F. Provasi, University of Northeastern, Argentina (Analysis of coupling constants in localized orbitals) Zilvinas Rinkevicius, KTH Stockholm, Sweden (open-shell DFT, ESR) Elias Rudberg, KTH Stockholm, Sweden (DFT grid and basis info) Torgeir A. Ruden, University of Oslo, Norway (Numerical derivatives in ABACUS) Kenneth Ruud, UiT The Arctic U. of Norway, Norway (DALTON; ABACUS magnetic properties and much more) Pawel Salek, KTH Stockholm, Sweden (DALTON; DFT code) Claire C. M. Samson University of Karlsruhe Germany (Boys localization, r12 integrals in ERI) Alfredo Sanchez de Meras, University of Valencia, Spain (CC module, Cholesky decomposition) Trond Saue, Paul Sabatier University, France (direct Fock matrix construction) Stephan P. A. Sauer, University of Copenhagen, Denmark (SOPPA(CCSD), SOPPA prop., AOSOPPA, vibrational g-factors) Bernd Schimmelpfennig, Forschungszentrum Karlsruhe, Germany (AMFI module) Kristian Sneskov, Aarhus University, Denmark (Polarizable embedding model, QM/MM) Arnfinn H. Steindal, UiT The Arctic U. of Norway, Norway (parallel QM/MM, Polarizable embedding model) Casper Steinmann, Univ. of Southern Denmark, Denmark (QFIT, Polarizable embedding model) K. O. Sylvester-Hvid, University of Copenhagen, Denmark (MC-SCRF) Peter R. Taylor, VLSCI/Univ. of Melbourne, Australia (Symmetry handling ABACUS, integral transformation) Andrew M. Teale, University of Nottingham, England (DFT-AC, DFT-D) David P. Tew, University of Bristol, England (CCSD(R12)) Olav Vahtras, KTH Stockholm, Sweden (triplet response, spin-orbit, ESR, TDDFT, open-shell DFT) David J. Wilson, La Trobe University, Australia (DFT Hessian and DFT magnetizabilities) Hans Agren, KTH Stockholm, Sweden (SIRIUS module, RESPONS, MC-SCRF solvation model) -------------------------------------------------------------------------------- Date and time (Linux) : Thu Jan 16 08:09:55 2020 Host name : nazare094.cluster * Work memory size : 1280000000 = 9.537 gigabytes. * Directories for basis set searches: 1) /home/CEISAM/jacquemin-d/TITOU/HCl/DZ-FC 2) /home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis Compilation information ----------------------- Who compiled | blondel-a Host | jaws.cluster System | Linux-3.10.0-862.9.1.el7.x86_64 CMake generator | Unix Makefiles Processor | x86_64 64-bit integers | ON MPI | OFF Fortran compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/ifort Fortran compiler version | ifort (IFORT) 18.0.3 20180410 C compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/icc C compiler version | icc (ICC) 18.0.3 20180410 C++ compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/icpc C++ compiler version | icpc (ICC) 18.0.3 20180410 Static linking | ON Last Git revision | 9303ffee678b31bc7478a34c517e03bc6fdd0083 Git branch | master Configuration time | 2018-07-26 15:11:23.544354 Content of the .dal input file ---------------------------------- **DALTON INPUT .RUN WAVE FUNCTIONS **INTEGRALS .DIPLEN .DEROVL .DERHAM **WAVE FUNCTIONS .CC *CC INP .CC2 .CCSD .CC3 .FREEZE 5 0 *CCEXCI .NCCEXCI 3 3 3 3 3 3 3 3 **END OF DALTON INPUT Content of the .mol file ---------------------------- BASIS cc-pVDZ CO/Scan Dalton Run w/o symmetry AtomTypes=2 Charge=0 Cartesian Charge=1.0 Atoms=1 H 0.0000000 0.0000000000 0.000 Charge=17.0 Atoms=1 Cl 0.00000000 0.0000000000 2.600 ******************************************************************* *********** Output from DALTON general input processing *********** ******************************************************************* -------------------------------------------------------------------------------- Overall default print level: 0 Print level for DALTON.STAT: 1 HERMIT 1- and 2-electron integral sections will be executed "Old" integral transformation used (limited to max 255 basis functions) Wave function sections will be executed (SIRIUS module) -------------------------------------------------------------------------------- **************************************************************************** *************** Output of molecule and basis set information *************** **************************************************************************** The two title cards from your ".mol" input: ------------------------------------------------------------------------ 1: CO/Scan 2: Dalton Run w/o symmetry ------------------------------------------------------------------------ Atomic type no. 1 -------------------- Nuclear charge: 1.00000 Number of symmetry independent centers: 1 Number of basis sets to read; 2 Basis set file used for this atomic type with Z = 1 : "/home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis/cc-pVDZ" Atomic type no. 2 -------------------- Nuclear charge: 17.00000 Number of symmetry independent centers: 1 Number of basis sets to read; 2 Basis set file used for this atomic type with Z = 17 : "/home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis/cc-pVDZ" SYMADD: Requested addition of symmetry -------------------------------------- Symmetry test threshold: 5.00E-06 @ The molecule is centered at center of mass and rotated @ so principal axes of inertia are along coordinate axes. Symmetry class found: C(oo,v) Symmetry Independent Centres ---------------------------- 17 : 0.00000000 0.00000000 0.07283455 Isotope 1 1 : 0.00000000 0.00000000 -2.52716545 Isotope 1 The following elements were found: X Y SYMGRP: Point group information ------------------------------- @ Full point group is: C(oo,v) @ Represented as: C2v @ * The irrep name for each symmetry: 1: A1 2: B1 3: B2 4: A2 * The point group was generated by: Reflection in the yz-plane Reflection in the xz-plane * Group multiplication table | E C2z Oxz Oyz -----+-------------------- E | E C2z Oxz Oyz C2z | C2z E Oyz Oxz Oxz | Oxz Oyz E C2z Oyz | Oyz Oxz C2z E * Character table | E C2z Oxz Oyz -----+-------------------- A1 | 1 1 1 1 B1 | 1 -1 1 -1 B2 | 1 -1 -1 1 A2 | 1 1 -1 -1 * Direct product table | A1 B1 B2 A2 -----+-------------------- A1 | A1 B1 B2 A2 B1 | B1 A1 A2 B2 B2 | B2 A2 A1 B1 A2 | A2 B2 B1 A1 Isotopic Masses --------------- H 1.007825 Cl 34.968853 Total mass: 35.976678 amu Natural abundance: 75.759 % Center-of-mass coordinates (a.u.): 0.000000 0.000000 0.000000 Atoms and basis sets -------------------- Number of atom types : 2 Total number of atoms: 2 Basis set used is "cc-pVDZ" from the basis set library. label atoms charge prim cont basis ---------------------------------------------------------------------- H 1 1.0000 7 5 [4s1p|2s1p] Cl 1 17.0000 42 19 [12s8p1d|4s3p1d] ---------------------------------------------------------------------- total: 2 18.0000 49 24 ---------------------------------------------------------------------- Cartesian basis used. (Note that d, f, ... atomic GTOs are not all normalized.) Threshold for neglecting AO integrals: 1.00D-12 Cartesian Coordinates (a.u.) ---------------------------- Total number of coordinates: 6 H : 1 x 0.0000000000 2 y 0.0000000000 3 z -2.5271654542 Cl : 4 x 0.0000000000 5 y 0.0000000000 6 z 0.0728345458 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 : 1.375861 0.000000 Max interatomic separation is 1.3759 Angstrom ( 2.6000 Bohr) between atoms 2 and 1, "Cl " and "H ". Min HX interatomic separation is 1.3759 Angstrom ( 2.6000 Bohr) Bond distances (Angstrom): -------------------------- atom 1 atom 2 distance ------ ------ -------- bond distance: Cl H 1.375861 Principal moments of inertia (u*A**2) and principal axes -------------------------------------------------------- IA 0.000000 0.000000 0.000000 1.000000 IB 1.854362 0.000000 1.000000 0.000000 IC 1.854362 1.000000 0.000000 0.000000 Rotational constants -------------------- @ The molecule is linear. B = 272535.31 MHz ( 9.090799 cm-1) @ Nuclear repulsion energy : 6.538461538462 Hartree Symmetry Orbitals ----------------- Number of orbitals in each symmetry: 13 5 5 1 Symmetry A1 ( 1) 1 H s 1 2 H s 2 3 H pz 5 4 Cl s 6 5 Cl s 7 6 Cl s 8 7 Cl s 9 8 Cl pz 12 9 Cl pz 15 10 Cl pz 18 11 Cl dxx 19 12 Cl dyy 22 13 Cl dzz 24 Symmetry B1 ( 2) 14 H px 3 15 Cl px 10 16 Cl px 13 17 Cl px 16 18 Cl dxz 21 Symmetry B2 ( 3) 19 H py 4 20 Cl py 11 21 Cl py 14 22 Cl py 17 23 Cl dyz 23 Symmetry A2 ( 4) 24 Cl dxy 20 Symmetries of electric field: B1 (2) B2 (3) A1 (1) Symmetries of magnetic field: B2 (3) B1 (2) A2 (4) .---------------------------------------. | Starting in Integral Section (HERMIT) | `---------------------------------------' *************************************************************************************** ****************** Output from **INTEGRALS input processing (HERMIT) ****************** *************************************************************************************** ************************************************************************* ****************** Output from HERMIT input processing ****************** ************************************************************************* Default print level: 1 * Nuclear model: Point charge Calculation of one- and two-electron Hamiltonian integrals. The following one-electron property integrals are calculated as requested: - overlap integrals - dipole length integrals - Geometrical derivatives of overlap integrals - Geometrical derivatives of one-electron Hamiltonian integrals Center of mass (bohr): 0.000000000000 0.000000000000 0.000000000000 Operator center (bohr): 0.000000000000 0.000000000000 0.000000000000 Gauge origin (bohr): 0.000000000000 0.000000000000 0.000000000000 Dipole origin (bohr): 0.000000000000 0.000000000000 0.000000000000 ************************************************************************ ************************** Output from HERINT ************************** ************************************************************************ Nuclear contribution to dipole moments -------------------------------------- au Debye C m (/(10**-30) z -1.28897818 -3.27625552 -10.92841208 Threshold for neglecting two-electron integrals: 1.00D-12 HERMIT - Number of two-electron integrals written: 10804 ( 23.9% ) HERMIT - Megabytes written: 0.131 Total CPU time used in HERMIT: 0.07 seconds Total wall time used in HERMIT: 0.04 seconds .----------------------------------. | End of Integral Section (HERMIT) | `----------------------------------' .--------------------------------------------. | Starting in Wave Function Section (SIRIUS) | `--------------------------------------------' NCCEXCI for singlet: 3 3 3 3 NCCEXCI for triplet: 3 3 3 3 *** Output from Huckel module : Using EWMO model: T Using EHT model: F Number of Huckel orbitals each symmetry: 9 3 3 1 EWMO - Energy Weighted Maximum Overlap - is a Huckel type method, which normally is better than Extended Huckel Theory. Reference: Linderberg and Ohrn, Propagators in Quantum Chemistry (Wiley, 1973) Huckel EWMO eigenvalues for symmetry : 1 -104.884312 -10.686432 -8.072675 -2.466972 -0.691581 -0.291352 -0.222224 -0.140852 -0.019748 Huckel EWMO eigenvalues for symmetry : 2 -8.072200 -0.506400 -0.055556 Huckel EWMO eigenvalues for symmetry : 3 -8.072200 -0.506400 -0.055556 Huckel EWMO eigenvalues for symmetry : 4 -0.055556 ********************************************************************** *SIRIUS* a direct, restricted step, second order MCSCF program * ********************************************************************** Date and time (Linux) : Thu Jan 16 08:09:55 2020 Host name : nazare094.cluster Title lines from ".mol" input file: CO/Scan Dalton Run w/o symmetry Print level on unit LUPRI = 2 is 0 Print level on unit LUW4 = 2 is 5 @ (Integral direct) CC calculation. @ This is a combination run starting with @ a restricted, closed shell Hartree-Fock calculation Initial molecular orbitals are obtained according to ".MOSTART EWMO " input option Wave function specification ============================ For the specification of the Coupled Cluster: see later. @ Wave function type --- CC --- @ Number of closed shell electrons 18 @ Number of electrons in active shells 0 @ Total charge of the molecule 0 @ Spin multiplicity and 2 M_S 1 0 @ Total number of symmetries 4 (point group: C2v) @ Reference state symmetry 1 (irrep name : A1 ) Orbital specifications ====================== @ Abelian symmetry species All | 1 2 3 4 @ | A1 B1 B2 A2 --- | --- --- --- --- @ Total number of orbitals 24 | 13 5 5 1 @ Number of basis functions 24 | 13 5 5 1 ** Automatic occupation of RHF orbitals ** -- Initial occupation of symmetries is determined from extended Huckel guess. -- Initial occupation of symmetries is : @ Occupied SCF orbitals 9 | 5 2 2 0 Maximum number of Fock iterations 0 Maximum number of DIIS iterations 60 Maximum number of QC-SCF iterations 60 Threshold for SCF convergence 1.00D-06 Changes of defaults for CC: --------------------------- -Iterative triple excitations included -Implicit frozen core calculation -Excitation energies calculated *********************************************** ***** DIIS acceleration of SCF iterations ***** *********************************************** C1-DIIS algorithm; max error vectors = 8 Automatic occupation of symmetries with 18 electrons. Iter Total energy Error norm Delta(E) SCF occupation ----------------------------------------------------------------------------- Calculating AOSUPINT (Precalculated AO two-electron integrals are transformed to P-supermatrix elements. Threshold for discarding integrals : 1.00D-12 ) @ 1 -460.013631402 1.05D+00 -4.60D+02 5 2 2 0 Virial theorem: -V/T = 2.003623 @ MULPOP H 0.07; Cl -0.07; 1 Level shift: doubly occupied orbital energies shifted by -2.00D-01 ----------------------------------------------------------------------------- @ 2 -460.079182956 2.19D-01 -6.56D-02 5 2 2 0 Virial theorem: -V/T = 1.999925 @ MULPOP H 0.13; Cl -0.13; 2 Level shift: doubly occupied orbital energies shifted by -5.00D-02 ----------------------------------------------------------------------------- @ 3 -460.083875860 6.13D-02 -4.69D-03 5 2 2 0 Virial theorem: -V/T = 2.000616 @ MULPOP H 0.16; Cl -0.16; 3 Level shift: doubly occupied orbital energies shifted by -2.50D-02 ----------------------------------------------------------------------------- @ 4 -460.084353658 1.54D-02 -4.78D-04 5 2 2 0 Virial theorem: -V/T = 2.000417 @ MULPOP H 0.18; Cl -0.18; 4 Level shift: doubly occupied orbital energies shifted by -1.25D-02 ----------------------------------------------------------------------------- @ 5 -460.084397834 2.84D-03 -4.42D-05 5 2 2 0 Virial theorem: -V/T = 2.000440 @ MULPOP H 0.19; Cl -0.19; ----------------------------------------------------------------------------- @ 6 -460.084399136 6.99D-04 -1.30D-06 5 2 2 0 Virial theorem: -V/T = 2.000442 @ MULPOP H 0.19; Cl -0.19; ----------------------------------------------------------------------------- @ 7 -460.084399188 8.49D-05 -5.20D-08 5 2 2 0 Virial theorem: -V/T = 2.000444 @ MULPOP H 0.19; Cl -0.19; ----------------------------------------------------------------------------- @ 8 -460.084399189 1.12D-05 -1.02D-09 5 2 2 0 Virial theorem: -V/T = 2.000444 @ MULPOP H 0.19; Cl -0.19; ----------------------------------------------------------------------------- @ 9 -460.084399189 1.02D-06 -1.51D-11 5 2 2 0 Virial theorem: -V/T = 2.000444 @ MULPOP H 0.19; Cl -0.19; ----------------------------------------------------------------------------- @ 10 -460.084399189 2.89D-07 -1.14D-13 5 2 2 0 @ *** DIIS converged in 10 iterations ! @ Converged SCF energy, gradient: -460.084399189112 2.89D-07 - total time used in SIRFCK : 0.00 seconds *** SCF orbital energy analysis *** Number of electrons : 18 Orbital occupations : 5 2 2 0 Sym Hartree-Fock orbital energies 1 A1 -104.85162820 -10.57170674 -8.04028042 -1.09665431 -0.59985560 0.12148638 0.50340332 0.72127693 0.86547681 0.98289128 1.26456095 2.27885221 3.20977821 2 B1 -8.03688262 -0.46932923 0.75186752 0.88965868 1.65219423 3 B2 -8.03688262 -0.46932923 0.75186752 0.88965868 1.65219423 4 A2 0.98289128 E(LUMO) : 0.12148638 au (symmetry 1) - E(HOMO) : -0.46932923 au (symmetry 3) ------------------------------------------ gap : 0.59081561 au --- Writing SIRIFC interface file CPU and wall time for SCF : 0.026 0.006 .-----------------------------------. | --- Final results from SIRIUS --- | `-----------------------------------' @ Spin multiplicity: 1 @ Spatial symmetry: 1 ( irrep A1 in C2v ) @ Total charge of molecule: 0 @ Final HF energy: -460.084399189112 @ Nuclear repulsion: 6.538461538462 @ Electronic energy: -466.622860727574 @ Final gradient norm: 0.000000289110 Date and time (Linux) : Thu Jan 16 08:09:55 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 0.0001 -0.0009 0.2596 0.6233 -0.4020 1.8069 2 H :s -0.0000 -0.0008 0.0009 -0.1105 -0.1812 -1.1559 -1.9389 3 H :pz 0.0000 0.0004 -0.0004 0.0250 0.0338 0.0017 -0.0164 4 Cl :s 1.0000 0.0000 0.0000 -0.0003 0.0022 -0.0148 0.0093 5 Cl :s 0.0001 -1.0014 0.0047 -0.0052 0.0077 -0.0842 0.0525 6 Cl :s 0.0008 -0.0088 -0.0027 0.9324 -0.2528 0.1320 0.0591 7 Cl :s 0.0002 -0.0011 0.0007 -0.0147 -0.1233 0.7741 0.0292 8 Cl :pz -0.0000 0.0053 1.0001 0.0046 0.0081 0.0078 -0.0198 9 Cl :pz 0.0001 0.0013 -0.0000 -0.0724 -0.7548 -0.4710 0.0602 10 Cl :pz -0.0000 -0.0012 -0.0010 0.0239 0.0764 -0.5714 0.2232 11 Cl :dxx -0.0003 0.0028 0.0004 -0.0020 -0.0108 -0.0031 -0.0811 12 Cl :dyy -0.0003 0.0028 0.0004 -0.0020 -0.0108 -0.0031 -0.0811 13 Cl :dzz -0.0003 0.0025 0.0003 0.0088 0.0371 -0.0446 0.2310 Orbital 8 9 10 11 12 13 1 H :s 0.0715 -0.4461 0.0000 1.3890 1.0850 0.3145 2 H :s -0.1658 1.5708 0.0000 -0.7041 0.0861 -0.5114 3 H :pz -0.1274 0.2022 -0.0000 -0.2355 1.3854 0.2293 4 Cl :s 0.1049 0.1688 -0.0000 0.0639 0.0425 0.0009 5 Cl :s 0.6711 1.0988 -0.0000 0.4122 0.2461 0.6346 6 Cl :s 1.6299 2.5343 -0.0000 0.8931 0.2138 3.6952 7 Cl :s -2.3167 -4.2093 0.0000 -1.4769 -1.3285 0.3289 8 Cl :pz 0.1399 -0.1227 -0.0000 -0.0826 0.0988 0.0374 9 Cl :pz 1.3605 -1.0971 0.0000 -0.5946 0.9166 0.2868 10 Cl :pz -1.6113 1.7741 0.0000 1.0072 0.1034 -0.3220 11 Cl :dxx 0.1393 0.1397 -0.5000 0.3270 0.2856 -1.0386 12 Cl :dyy 0.1393 0.1397 0.5000 0.3270 0.2856 -1.0386 13 Cl :dzz 0.1746 0.2625 0.0000 -0.4169 -0.4560 -1.1226 Molecular orbitals for symmetry species 2 (B1 ) ------------------------------------------------ Orbital 1 2 3 4 5 1 H :px -0.0000 -0.0208 0.0119 -0.3200 1.0055 2 Cl :px -0.9999 0.0010 -0.1917 -0.0079 0.0171 3 Cl :px 0.0027 -0.9696 -1.8156 -0.0219 0.0507 4 Cl :px -0.0008 -0.0302 2.0634 0.1170 -0.2754 5 Cl :dxz 0.0002 0.0142 -0.0104 0.8768 0.5414 Molecular orbitals for symmetry species 3 (B2 ) ------------------------------------------------ Orbital 1 2 3 4 5 1 H :py -0.0000 -0.0208 0.0119 -0.3200 1.0055 2 Cl :py -0.9999 0.0010 -0.1917 -0.0079 0.0171 3 Cl :py 0.0027 -0.9696 -1.8156 -0.0219 0.0507 4 Cl :py -0.0008 -0.0302 2.0634 0.1170 -0.2754 5 Cl :dyz 0.0002 0.0142 -0.0104 0.8768 0.5414 Molecular orbitals for symmetry species 4 (A2 ) ------------------------------------------------ Orbital 1 1 Cl :dxy 1.0000 Total CPU time used in SIRIUS : 0.05 seconds Total wall time used in SIRIUS : 0.01 seconds Date and time (Linux) : Thu Jan 16 08:09:55 2020 Host name : nazare094.cluster NOTE: 1 informational messages have been issued. Check output, result, and error files for "INFO". .---------------------------------------. | End of Wave Function Section (SIRIUS) | `---------------------------------------' .------------------------------------------. | Starting in Coupled Cluster Section (CC) | `------------------------------------------' ******************************************************************************* ******************************************************************************* * * * * * START OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* I am freezing! Freezing HF-orbital 1 of symmetry 1 and with orbital energy -104.8516 Freezing HF-orbital 2 of symmetry 1 and with orbital energy -10.5717 Freezing HF-orbital 3 of symmetry 1 and with orbital energy -8.0403 Freezing HF-orbital 19 of symmetry 3 and with orbital energy -8.0369 Freezing HF-orbital 14 of symmetry 2 and with orbital energy -8.0369 In total frozen-core per symmetry-class: 3 1 1 0 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 22 Number of t2 amplitudes : 529 Total number of amplitudes in ccsd : 551 Iter. 1: Coupled cluster MP2 energy : -460.2330612759398036 Iter. 1: Coupled cluster CC2 energy : -460.2330543469065560 Iter. 2: Coupled cluster CC2 energy : -460.2335005409199198 Iter. 3: Coupled cluster CC2 energy : -460.2335352504425714 Iter. 4: Coupled cluster CC2 energy : -460.2335350041341258 Iter. 5: Coupled cluster CC2 energy : -460.2335348972933957 Iter. 6: Coupled cluster CC2 energy : -460.2335349443342238 Iter. 7: Coupled cluster CC2 energy : -460.2335349434939644 CC2 energy converged to within 0.10D-07 is -460.233534943494 Final 2-norm of the CC vector function: 1.62411661D-06 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -460.0843991891 Total MP2 energy: -460.2330612759 Total CC2 energy: -460.2335349435 +--------------------------------------------+ ! Calculating singlet intermediates for CCLR ! +--------------------------------------------+ E-intermediates calculated Fock-intermediate calculated ******************************************************************* * * *---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------* * * *---------- CALCULATION OF EXCITATION ENERGIES >---------* * * ******************************************************************* +--------------------------+ ! CC2 Excitation Energies ! +--------------------------+ -------------------------- Symmetry class Nr.: 1 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 551 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 9 Start vector guessed from diagonal ... selected element no. 10 Start vector guessed from diagonal ... selected element no.431 SYMMETRY CLASS NR. 1 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4610371102 12.5454579411 2 0.8049524636 21.9038707580 3 0.8150662932 22.1790820619 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -459.772497833277896 @@ 1 2 -459.428582479884824 @@ 1 3 -459.418468650255193 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.5455 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.6509 % Double Excitation Contribution : 2.3491 % ||T1||/||T2|| : 6.4475 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 9 | | 0.977107 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 1 | 10 1 | 46 | 0.041422 | | 1 1 1 1 | 1 1 2 2 | 9 9 | 45 | 0.056286 | | 1 1 1 1 | 3 1 2 2 | 11 9 | 64 | -0.043875 | | 2 1 2 1 | 2 1 1 1 | 18 1 | 154 | 0.038118 | | 3 1 3 1 | 2 1 1 1 | 21 1 | 211 | 0.038118 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9821 Printed all single excitations greater than 0.197637 Printed all double excitations greater than 0.030653 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 21.9039 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.1491 % Double Excitation Contribution : 2.8509 % ||T1||/||T2|| : 5.8375 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 2 | 10 | | 0.920722 | | 2 2 | 2 1 | 18 | | -0.216577 | | 3 3 | 2 1 | 21 | | -0.216576 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 2 2 1 | 10 2 | 47 | 0.042775 | | 1 1 1 1 | 2 1 2 2 | 10 9 | 54 | 0.076045 | | 1 1 1 1 | 6 1 2 2 | 14 9 | 100 | 0.038529 | | 2 1 2 1 | 2 2 1 1 | 18 2 | 155 | 0.037227 | | 3 1 3 1 | 2 2 1 1 | 21 2 | 212 | 0.037227 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9764 Printed all single excitations greater than 0.197128 Printed all double excitations greater than 0.033769 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 22.1791 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.0548 % Double Excitation Contribution : 7.9452 % ||T1||/||T2|| : 3.4039 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 1 | 1 | | -0.893012 | | 1 1 | 2 2 | 10 | | 0.236022 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 1 | 9 1 | 37 | -0.087033 | | 1 1 1 1 | 1 1 2 2 | 9 9 | 45 | 0.081819 | | 1 1 1 1 | 2 1 2 2 | 10 9 | 54 | -0.067638 | | 2 1 2 1 | 2 1 1 2 | 18 9 | 162 | -0.060731 | | 3 1 3 1 | 2 1 1 2 | 21 9 | 219 | -0.060731 | | 1 1 2 2 | 5 1 1 1 | 11 7 | 315 | 0.064610 | | 4 1 3 2 | 1 1 1 1 | 15 7 | 365 | -0.064609 | | 1 4 3 2 | 1 1 1 1 | 8 7 | 408 | -0.064608 | | 1 1 3 3 | 5 1 1 1 | 12 8 | 447 | -0.064607 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9466 Printed all single excitations greater than 0.191890 Printed all double excitations greater than 0.056374 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 1080 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 9 Start vector guessed from diagonal ... selected element no. 10 Start vector guessed from diagonal ... selected element no. 1 SYMMETRY CLASS NR. 1 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3325563351 9.0493182048 2 0.6962950041 18.9471508804 3 0.7299741973 19.8636083463 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -459.900978608434684 @@ 1 2 -459.537239939379958 @@ 1 3 -459.503560746186508 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.0493 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.5583 % Double Excitation Contribution (+/-): 0.1173 % / 0.3243 % ||T1||/||T2|| : 15.0140 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 9 | | 0.964273 | | 1 1 | 2 2 | 10 | | -0.203815 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 1 | 9 1 | (-) 37 | -0.017236 | | 1 1 1 1 | 2 1 2 1 | 10 1 | (-) 46 | 0.019760 | | 2 1 2 1 | 2 1 1 1 | 18 1 | (-) 154 | 0.016930 | | 3 1 3 1 | 2 1 1 1 | 21 1 | (-) 211 | 0.016930 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9862 Printed all single excitations greater than 0.199558 Printed all double excitations greater than 0.013291 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.9472 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.5127 % Double Excitation Contribution (+/-): 0.1193 % / 0.3680 % ||T1||/||T2|| : 14.2897 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 2 | 10 | | 0.948571 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 1 | 10 1 | (+) 46 | 0.014256 | | 1 1 1 1 | 1 2 2 1 | 9 2 | (-) 38 | -0.019830 | | 1 1 1 1 | 2 2 2 1 | 10 2 | (-) 47 | 0.016384 | | 2 1 2 1 | 2 2 1 1 | 18 2 | (-) 155 | 0.016781 | | 3 1 3 1 | 2 2 1 1 | 21 2 | (-) 212 | 0.016781 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9493 Printed all single excitations greater than 0.199512 Printed all double excitations greater than 0.013962 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.8636 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2896 % Double Excitation Contribution (+/-): 0.0917 % / 0.6188 % ||T1||/||T2|| : 11.8220 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 1 | 1 | | 0.686796 | | 2 2 | 1 1 | 17 | | 0.428272 | | 3 3 | 1 1 | 20 | | 0.428272 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 1 | 9 1 | (-) 37 | 0.019829 | | 1 1 1 1 | 2 1 2 2 | 10 9 | (-) 54 | 0.024973 | | 2 1 2 1 | 2 1 1 2 | 18 9 | (-) 162 | 0.020097 | | 3 1 3 1 | 2 1 1 2 | 21 9 | (-) 219 | 0.020097 | | 1 1 2 2 | 5 1 1 1 | 11 7 | (-) 315 | -0.019858 | | 4 1 3 2 | 1 1 1 1 | 15 7 | (-) 365 | 0.019858 | | 1 4 3 2 | 1 1 1 1 | 8 7 | (-) 408 | -0.019858 | | 1 1 3 3 | 5 1 1 1 | 12 8 | (-) 447 | 0.019858 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9176 Printed all single excitations greater than 0.199288 Printed all double excitations greater than 0.016857 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 465 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 7 Start vector guessed from diagonal ... selected element no. 8 Start vector guessed from diagonal ... selected element no. 9 SYMMETRY CLASS NR. 2 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2734692355 7.4414764378 2 0.6344469168 17.2641788136 3 0.8226799710 22.3862607717 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -459.960065707957483 @@ 2 2 -459.599088026703157 @@ 2 3 -459.410854972532718 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.4415 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.1398 % Double Excitation Contribution : 2.8602 % ||T1||/||T2|| : 5.8278 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 7 | | 0.974891 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 2 2 2 | 6 10 | 141 | 0.086020 | | 2 1 1 1 | 2 3 1 2 | 2 11 | 152 | 0.034680 | | 1 1 2 1 | 7 1 1 2 | 13 9 | 133 | 0.042399 | | 1 1 2 1 | 8 2 1 2 | 14 10 | 149 | 0.039153 | | 1 1 2 1 | 5 7 1 2 | 11 15 | 221 | -0.034081 | | 1 3 2 3 | 3 2 1 1 | 9 21 | 309 | 0.034081 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9822 Printed all single excitations greater than 0.197119 Printed all double excitations greater than 0.033824 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.2642 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.6984 % Double Excitation Contribution : 3.3016 % ||T1||/||T2|| : 5.4119 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 2 1 | 8 | | 0.971641 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 2 2 2 | 6 10 | 141 | 0.039347 | | 2 1 1 1 | 3 3 2 2 | 6 11 | 156 | -0.041906 | | 2 1 1 1 | 3 4 2 2 | 6 12 | 171 | 0.050378 | | 1 1 2 1 | 7 3 1 2 | 13 11 | 163 | 0.083287 | | 1 1 2 1 | 8 3 1 2 | 14 11 | 164 | -0.049394 | | 1 1 2 1 | 3 4 1 2 | 9 12 | 174 | 0.038056 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9802 Printed all single excitations greater than 0.196671 Printed all double excitations greater than 0.036340 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 22.3863 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8610 % Double Excitation Contribution : 2.1390 % ||T1||/||T2|| : 6.7640 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 3 1 | 9 | | 0.984543 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 2 2 2 | 6 10 | 141 | -0.032657 | | 2 1 1 1 | 2 6 1 2 | 2 14 | 197 | 0.030714 | | 1 1 2 1 | 6 4 1 2 | 12 12 | 177 | 0.031948 | | 1 1 2 1 | 7 5 1 2 | 13 13 | 193 | 0.031326 | | 1 1 2 1 | 8 5 1 2 | 14 13 | 194 | 0.036048 | | 1 1 2 1 | 7 7 1 2 | 13 15 | 223 | -0.033416 | | 1 3 2 3 | 5 2 1 1 | 11 21 | 311 | 0.033416 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9884 Printed all single excitations greater than 0.197849 Printed all double excitations greater than 0.029250 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 915 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 7 Start vector guessed from diagonal ... selected element no. 8 Start vector guessed from diagonal ... selected element no. 9 SYMMETRY CLASS NR. 2 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2484779469 6.7614288798 2 0.6109135047 16.6238020960 3 0.7917022483 21.5433140572 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -459.985056996630078 @@ 2 2 -459.622621438773024 @@ 2 3 -459.441832695237906 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.7614 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2534 % Double Excitation Contribution (+/-): 0.1687 % / 0.5779 % ||T1||/||T2|| : 11.5300 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 7 | | 0.978918 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 2 2 2 | 6 10 | (-) 141 | -0.036891 | | 1 1 2 1 | 8 2 1 2 | 14 10 | (-) 149 | -0.023107 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9799 Printed all single excitations greater than 0.199252 Printed all double excitations greater than 0.017281 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.6238 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0171 % Double Excitation Contribution (+/-): 0.2772 % / 0.7057 % ||T1||/||T2|| : 10.0370 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 2 1 | 8 | | 0.975715 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 2 2 2 | 6 10 | (-) 141 | -0.021377 | | 2 1 1 1 | 3 4 2 2 | 6 12 | (-) 171 | -0.020725 | | 1 1 2 1 | 7 3 1 2 | 13 11 | (+) 163 | 0.035680 | | 1 1 2 1 | 7 3 1 2 | 13 11 | (-) 163 | -0.039007 | | 1 1 2 1 | 8 3 1 2 | 14 11 | (-) 164 | 0.024764 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9779 Printed all single excitations greater than 0.199015 Printed all double excitations greater than 0.019828 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 21.5433 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4315 % Double Excitation Contribution (+/-): 0.1363 % / 0.4322 % ||T1||/||T2|| : 13.2252 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 3 1 | 9 | | 0.978763 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 2 2 2 | 6 10 | (-) 141 | 0.018872 | | 1 1 2 1 | 6 4 1 2 | 12 12 | (-) 177 | -0.015413 | | 1 1 2 1 | 7 7 1 2 | 13 15 | (-) 223 | -0.015920 | | 1 3 2 3 | 5 2 1 1 | 11 21 | (-) 311 | 0.015920 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9793 Printed all single excitations greater than 0.199431 Printed all double excitations greater than 0.015080 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 465 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 8 Start vector guessed from diagonal ... selected element no. 9 Start vector guessed from diagonal ... selected element no. 10 SYMMETRY CLASS NR. 3 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2734692355 7.4414764378 2 0.6344469168 17.2641788136 3 0.8226799710 22.3862607717 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -459.960065707957483 @@ 3 2 -459.599088026703157 @@ 3 3 -459.410854972532718 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.4415 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.1398 % Double Excitation Contribution : 2.8602 % ||T1||/||T2|| : 5.8278 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 8 | | 0.974891 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 3 2 2 | 5 11 | 155 | 0.042399 | | 3 1 1 1 | 3 4 2 2 | 6 12 | 171 | 0.034680 | | 1 1 3 1 | 6 1 1 2 | 13 9 | 133 | 0.034081 | | 1 1 3 1 | 6 3 1 2 | 13 11 | 163 | 0.086020 | | 1 1 3 1 | 2 4 1 2 | 9 12 | 174 | 0.039153 | | 3 2 1 2 | 3 1 1 1 | 3 17 | 243 | 0.034081 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9822 Printed all single excitations greater than 0.197119 Printed all double excitations greater than 0.033824 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.2642 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.6984 % Double Excitation Contribution : 3.3016 % ||T1||/||T2|| : 5.4119 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 2 1 | 9 | | 0.971641 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 5 2 2 | 5 13 | 185 | 0.083287 | | 3 1 1 1 | 3 5 2 2 | 6 13 | 186 | -0.049394 | | 3 1 1 1 | 1 6 1 2 | 1 14 | 196 | 0.050378 | | 1 1 3 1 | 6 3 1 2 | 13 11 | 163 | 0.039347 | | 1 1 3 1 | 6 4 1 2 | 13 12 | 178 | -0.041906 | | 1 1 3 1 | 6 5 1 2 | 13 13 | 193 | 0.038056 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9802 Printed all single excitations greater than 0.196671 Printed all double excitations greater than 0.036340 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 22.3863 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8610 % Double Excitation Contribution : 2.1390 % ||T1||/||T2|| : 6.7640 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 3 1 | 10 | | 0.984543 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 6 2 2 | 4 14 | 199 | 0.031948 | | 3 1 1 1 | 3 7 2 2 | 6 15 | 216 | 0.030714 | | 1 1 3 1 | 8 1 1 2 | 15 9 | 135 | 0.033416 | | 1 1 3 1 | 6 3 1 2 | 13 11 | 163 | -0.032657 | | 1 1 3 1 | 1 7 1 2 | 8 15 | 218 | 0.031326 | | 1 1 3 1 | 2 7 1 2 | 9 15 | 219 | 0.036048 | | 3 2 1 2 | 2 1 2 1 | 5 17 | 245 | 0.033416 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9884 Printed all single excitations greater than 0.197849 Printed all double excitations greater than 0.029250 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 915 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 8 Start vector guessed from diagonal ... selected element no. 9 Start vector guessed from diagonal ... selected element no. 10 SYMMETRY CLASS NR. 3 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2484779469 6.7614288798 2 0.6109135047 16.6238020960 3 0.7917022483 21.5433140572 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -459.985056996630078 @@ 3 2 -459.622621438773024 @@ 3 3 -459.441832695237906 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.7614 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2534 % Double Excitation Contribution (+/-): 0.1687 % / 0.5779 % ||T1||/||T2|| : 11.5300 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 8 | | 0.978918 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 6 3 1 2 | 13 11 | (-) 163 | -0.036891 | | 1 1 3 1 | 2 4 1 2 | 9 12 | (-) 174 | -0.023107 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9799 Printed all single excitations greater than 0.199252 Printed all double excitations greater than 0.017281 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.6238 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0171 % Double Excitation Contribution (+/-): 0.2772 % / 0.7057 % ||T1||/||T2|| : 10.0370 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 2 1 | 9 | | 0.975715 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 5 2 2 | 5 13 | (+) 185 | 0.035680 | | 3 1 1 1 | 2 5 2 2 | 5 13 | (-) 185 | -0.039007 | | 3 1 1 1 | 3 5 2 2 | 6 13 | (-) 186 | 0.024764 | | 3 1 1 1 | 1 6 1 2 | 1 14 | (-) 196 | -0.020725 | | 1 1 3 1 | 6 3 1 2 | 13 11 | (-) 163 | -0.021377 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9779 Printed all single excitations greater than 0.199015 Printed all double excitations greater than 0.019828 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 21.5433 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4315 % Double Excitation Contribution (+/-): 0.1363 % / 0.4322 % ||T1||/||T2|| : 13.2252 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 3 1 | 10 | | 0.978763 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 6 2 2 | 4 14 | (-) 199 | -0.015413 | | 1 1 3 1 | 8 1 1 2 | 15 9 | (-) 135 | 0.015920 | | 1 1 3 1 | 6 3 1 2 | 13 11 | (-) 163 | 0.018872 | | 3 2 1 2 | 2 1 2 1 | 5 17 | (-) 245 | 0.015920 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9793 Printed all single excitations greater than 0.199431 Printed all double excitations greater than 0.015080 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 409 Converging for 3 roots. Start vector guessed from diagonal ... selected element no.120 Start vector guessed from diagonal ... selected element no. 6 Start vector guessed from diagonal ... selected element no. 3 SYMMETRY CLASS NR. 4 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.8541732705 23.2432370456 2 0.8552396426 23.2722545055 3 0.9318038667 25.3556730260 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -459.379361672987727 @@ 4 2 -459.378295300926027 @@ 4 3 -459.301731076761087 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 23.2432 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5241 % Double Excitation Contribution : 1.4759 % ||T1||/||T2|| : 8.1703 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 6 | | 0.701270 | | 3 2 | 1 1 | 3 | | -0.701270 | +-----------------------------------------------------------------------------+ | 1 2 3 1 | 4 1 1 1 | 11 1 | 11 | 0.030112 | | 1 2 3 1 | 8 1 1 1 | 15 1 | 15 | -0.030112 | | 3 1 1 2 | 1 1 1 1 | 1 7 | 91 | 0.030112 | | 3 1 1 2 | 1 6 1 1 | 1 12 | 166 | 0.030112 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9936 Printed all single excitations greater than 0.198519 Printed all double excitations greater than 0.024298 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 23.2723 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4935 % Double Excitation Contribution : 1.5065 % ||T1||/||T2|| : 8.0856 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 6 | | 0.701257 | | 3 2 | 1 1 | 3 | | 0.701257 | +-----------------------------------------------------------------------------+ | 1 2 3 1 | 4 1 1 1 | 11 1 | 11 | -0.030113 | | 3 1 1 2 | 1 6 1 1 | 1 12 | 166 | 0.030113 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9926 Printed all single excitations greater than 0.198488 Printed all double excitations greater than 0.024548 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 25.3557 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4024 % Double Excitation Contribution : 1.5976 % ||T1||/||T2|| : 7.8482 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 2 1 | 7 | | 0.700417 | | 3 2 | 2 1 | 4 | | -0.700417 | +-----------------------------------------------------------------------------+ | 1 2 3 1 | 4 2 1 1 | 11 2 | 26 | 0.031715 | | 1 2 3 1 | 8 2 1 1 | 15 2 | 30 | -0.031715 | | 3 1 1 2 | 2 1 1 1 | 2 7 | 92 | 0.031715 | | 3 1 1 2 | 2 6 1 1 | 2 12 | 167 | 0.031715 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9926 Printed all single excitations greater than 0.198396 Printed all double excitations greater than 0.025279 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 810 Converging for 3 roots. Start vector guessed from diagonal ... selected element no.521 Start vector guessed from diagonal ... selected element no. 6 Start vector guessed from diagonal ... selected element no. 3 SYMMETRY CLASS NR. 4 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.8156610960 22.1952674694 2 0.8572103824 23.3258810639 3 0.8940549596 24.3284730106 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -459.417873847456974 @@ 4 2 -459.376324561105776 @@ 4 3 -459.339479983890385 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 22.1953 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.6270 % Double Excitation Contribution (+/-): 0.0903 % / 0.2827 % ||T1||/||T2|| : 16.3434 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 6 | | 0.703876 | | 3 2 | 1 1 | 3 | | 0.703876 | +-----------------------------------------------------------------------------+ | 1 2 3 1 | 8 1 1 1 | 15 1 | (-) 15 | -0.014013 | | 3 1 1 2 | 1 1 1 1 | 1 7 | (-) 91 | 0.014013 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9956 Printed all single excitations greater than 0.199627 Printed all double excitations greater than 0.012215 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 23.3259 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.5600 % Double Excitation Contribution (+/-): 0.0850 % / 0.3550 % ||T1||/||T2|| : 15.0429 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 6 | | -0.704945 | | 3 2 | 1 1 | 3 | | 0.704945 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.010241 | | 3 2 1 1 | 1 1 2 1 | 4 1 | (-) 4 | 0.003995 | | 3 2 1 1 | 2 1 2 1 | 5 1 | (-) 5 | -0.010111 | | 3 2 1 1 | 1 2 2 1 | 4 2 | (-) 19 | -0.004630 | | 3 2 1 1 | 1 1 1 2 | 1 4 | (-) 46 | 0.003995 | | 3 2 1 1 | 2 1 1 2 | 2 4 | (+) 47 | -0.005517 | | 3 2 1 1 | 2 1 1 2 | 2 4 | (-) 47 | -0.004630 | | 3 2 1 1 | 1 1 2 2 | 4 4 | (-) 49 | -0.002903 | | 3 2 1 1 | 2 1 2 2 | 5 4 | (-) 50 | 0.002870 | | 3 2 1 1 | 1 2 1 2 | 1 5 | (+) 61 | -0.005517 | | 3 2 1 1 | 1 2 1 2 | 1 5 | (-) 61 | -0.010111 | | 3 2 1 1 | 1 2 2 2 | 4 5 | (-) 64 | 0.002870 | | 4 2 2 1 | 1 1 1 1 | 7 1 | (-) 7 | -0.006500 | | 4 2 2 1 | 1 2 1 2 | 7 5 | (-) 67 | -0.004576 | | 1 2 3 1 | 1 1 1 1 | 8 1 | (-) 8 | 0.007121 | | 1 2 3 1 | 4 1 1 1 | 11 1 | (-) 11 | 0.008929 | | 1 2 3 1 | 5 1 1 1 | 12 1 | (-) 12 | -0.005990 | | 1 2 3 1 | 8 1 1 1 | 15 1 | (+) 15 | 0.006122 | | 1 2 3 1 | 8 1 1 1 | 15 1 | (-) 15 | -0.008929 | | 1 2 3 1 | 4 1 1 2 | 11 4 | (-) 56 | -0.002675 | | 1 2 3 1 | 5 1 1 2 | 12 4 | (-) 57 | 0.002967 | | 1 2 3 1 | 8 1 1 2 | 15 4 | (-) 60 | 0.002675 | | 1 2 3 1 | 2 2 1 2 | 9 5 | (-) 69 | -0.006347 | | 1 2 3 1 | 3 2 1 2 | 10 5 | (-) 70 | -0.005478 | | 1 2 3 1 | 4 2 1 2 | 11 5 | (-) 71 | -0.002915 | | 1 2 3 1 | 5 2 1 2 | 12 5 | (-) 72 | -0.002666 | | 1 2 3 1 | 8 2 1 2 | 15 5 | (-) 75 | 0.002915 | | 3 1 1 2 | 1 1 1 1 | 1 7 | (+) 91 | -0.006122 | | 3 1 1 2 | 1 1 1 1 | 1 7 | (-) 91 | -0.008929 | | 3 1 1 2 | 1 1 2 1 | 4 7 | (-) 94 | 0.002675 | | 3 1 1 2 | 2 1 2 1 | 5 7 | (-) 95 | 0.002915 | | 3 1 1 2 | 1 2 1 1 | 1 8 | (-) 106 | -0.006500 | | 3 1 1 2 | 2 2 2 1 | 5 8 | (-) 110 | -0.004576 | | 3 1 1 2 | 1 3 1 1 | 1 9 | (-) 121 | 0.007121 | | 3 1 1 2 | 2 4 2 1 | 5 10 | (-) 140 | -0.006347 | | 3 1 1 2 | 2 5 2 1 | 5 11 | (-) 155 | -0.005478 | | 3 1 1 2 | 1 6 1 1 | 1 12 | (-) 166 | -0.008929 | | 3 1 1 2 | 1 6 2 1 | 4 12 | (-) 169 | 0.002675 | | 3 1 1 2 | 2 6 2 1 | 5 12 | (-) 170 | 0.002915 | | 3 1 1 2 | 1 7 1 1 | 1 13 | (-) 181 | -0.005990 | | 3 1 1 2 | 1 7 2 1 | 4 13 | (-) 184 | 0.002967 | | 3 1 1 2 | 2 7 2 1 | 5 13 | (-) 185 | -0.002666 | | 4 1 2 2 | 1 1 1 1 | 7 7 | (-) 97 | -0.002806 | | 4 1 2 2 | 1 2 1 1 | 7 8 | (-) 112 | -0.011640 | | 4 1 2 2 | 1 3 1 1 | 7 9 | (+) 127 | 0.006871 | | 4 1 2 2 | 1 3 1 1 | 7 9 | (-) 127 | 0.005172 | | 4 1 2 2 | 1 4 1 1 | 7 10 | (+) 142 | 0.002889 | | 4 1 2 2 | 1 5 1 1 | 7 11 | (+) 157 | 0.007529 | | 4 1 2 2 | 1 5 1 1 | 7 11 | (-) 157 | -0.003476 | | 4 1 2 2 | 1 6 1 1 | 7 12 | (-) 172 | -0.002806 | | 4 1 2 2 | 1 7 1 1 | 7 13 | (-) 187 | -0.004101 | | 1 1 3 2 | 2 1 1 1 | 9 7 | (-) 99 | -0.005605 | | 1 1 3 2 | 3 1 1 1 | 10 7 | (-) 100 | -0.005597 | | 1 1 3 2 | 4 1 1 1 | 11 7 | (-) 101 | -0.006263 | | 1 1 3 2 | 8 1 1 1 | 15 7 | (-) 105 | 0.011463 | | 1 1 3 2 | 1 2 1 1 | 8 8 | (-) 113 | 0.005172 | | 1 1 3 2 | 3 2 1 1 | 10 8 | (-) 115 | -0.003476 | | 1 1 3 2 | 4 2 1 1 | 11 8 | (-) 116 | 0.002806 | | 1 1 3 2 | 5 2 1 1 | 12 8 | (-) 117 | -0.004101 | | 1 1 3 2 | 8 2 1 1 | 15 8 | (-) 120 | -0.002806 | | 1 1 3 2 | 1 3 1 1 | 8 9 | (-) 128 | 0.003007 | | 1 1 3 2 | 2 3 1 1 | 9 9 | (-) 129 | 0.003982 | | 1 1 3 2 | 3 3 1 1 | 10 9 | (-) 130 | 0.006919 | | 1 1 3 2 | 5 3 1 1 | 12 9 | (-) 132 | 0.004387 | | 1 1 3 2 | 1 4 1 1 | 8 10 | (+) 143 | -0.004265 | | 1 1 3 2 | 1 4 1 1 | 8 10 | (-) 143 | 0.003982 | | 1 1 3 2 | 3 4 1 1 | 10 10 | (-) 145 | 0.003687 | | 1 1 3 2 | 4 4 1 1 | 11 10 | (-) 146 | 0.005605 | | 1 1 3 2 | 8 4 1 1 | 15 10 | (-) 150 | -0.005605 | | 1 1 3 2 | 1 5 1 1 | 8 11 | (+) 158 | -0.005135 | | 1 1 3 2 | 1 5 1 1 | 8 11 | (-) 158 | 0.006919 | | 1 1 3 2 | 2 5 1 1 | 9 11 | (-) 159 | 0.003687 | | 1 1 3 2 | 3 5 1 1 | 10 11 | (-) 160 | 0.003757 | | 1 1 3 2 | 4 5 1 1 | 11 11 | (-) 161 | 0.005597 | | 1 1 3 2 | 8 5 1 1 | 15 11 | (-) 165 | -0.005597 | | 1 1 3 2 | 2 6 1 1 | 9 12 | (-) 174 | -0.005605 | | 1 1 3 2 | 3 6 1 1 | 10 12 | (-) 175 | -0.005597 | | 1 1 3 2 | 4 6 1 1 | 11 12 | (-) 176 | -0.011463 | | 1 1 3 2 | 8 6 1 1 | 15 12 | (-) 180 | 0.006263 | | 1 1 3 2 | 1 7 1 1 | 8 13 | (+) 188 | -0.004050 | | 1 1 3 2 | 1 7 1 1 | 8 13 | (-) 188 | 0.004387 | | 1 1 3 2 | 2 7 1 1 | 9 13 | (+) 189 | -0.004245 | | 1 1 3 2 | 3 7 1 1 | 10 13 | (+) 190 | -0.004491 | | 1 1 3 2 | 5 7 1 1 | 12 13 | (-) 192 | -0.003833 | | 4 1 1 1 | 1 3 1 1 | 1 3 | (-) 242 | -0.009033 | | 4 1 1 1 | 1 6 2 1 | 2 6 | (-) 267 | -0.003458 | | 4 1 1 1 | 1 7 1 1 | 1 7 | (+) 274 | 0.006122 | | 4 1 1 1 | 1 7 1 1 | 1 7 | (-) 274 | 0.009033 | | 4 1 1 1 | 1 8 1 1 | 1 8 | (-) 282 | -0.003458 | | 4 1 1 1 | 1 5 1 2 | 1 13 | (-) 322 | -0.003627 | | 4 1 1 1 | 1 5 2 2 | 2 13 | (+) 323 | -0.003958 | | 4 1 1 1 | 1 5 2 2 | 2 13 | (-) 323 | 0.003659 | | 4 1 1 1 | 1 7 1 2 | 1 15 | (+) 338 | -0.003041 | | 4 1 1 1 | 1 7 2 2 | 2 15 | (+) 339 | -0.004928 | | 4 1 1 1 | 1 8 1 2 | 1 16 | (+) 346 | 0.004254 | | 4 1 1 1 | 1 8 1 2 | 1 16 | (-) 346 | -0.004050 | | 3 1 2 1 | 2 3 1 1 | 4 3 | (-) 245 | 0.009033 | | 3 1 2 1 | 3 6 1 1 | 5 6 | (-) 270 | -0.003631 | | 3 1 2 1 | 3 7 1 1 | 5 7 | (+) 278 | 0.002930 | | 3 1 2 1 | 3 7 1 1 | 5 7 | (-) 278 | -0.004808 | | 3 1 2 1 | 3 8 1 1 | 5 8 | (-) 286 | -0.010729 | | 3 1 2 1 | 1 1 1 2 | 3 9 | (-) 292 | 0.002974 | | 3 1 2 1 | 1 2 1 2 | 3 10 | (+) 300 | 0.003858 | | 3 1 2 1 | 3 2 1 2 | 5 10 | (+) 302 | 0.004289 | | 3 1 2 1 | 3 6 1 2 | 5 14 | (-) 334 | 0.004125 | | 3 1 2 1 | 1 7 1 2 | 3 15 | (+) 340 | 0.006122 | | 3 1 2 1 | 1 7 1 2 | 3 15 | (-) 340 | 0.009033 | | 3 1 2 1 | 1 8 1 2 | 3 16 | (-) 348 | -0.003458 | | 2 1 3 1 | 2 5 1 1 | 7 5 | (-) 264 | 0.003458 | | 2 1 3 1 | 1 6 1 1 | 6 6 | (+) 271 | 0.004067 | | 2 1 3 1 | 2 6 1 1 | 7 6 | (+) 272 | 0.003041 | | 2 1 3 1 | 3 6 1 1 | 8 6 | (+) 273 | 0.004928 | | 2 1 3 1 | 2 7 1 1 | 7 7 | (+) 280 | -0.004254 | | 2 1 3 1 | 2 7 1 1 | 7 7 | (-) 280 | 0.004050 | | 2 1 3 1 | 1 2 1 2 | 6 10 | (+) 303 | 0.003764 | | 2 1 3 1 | 3 2 1 2 | 8 10 | (+) 305 | 0.004494 | | 2 1 3 1 | 2 3 1 2 | 7 11 | (-) 312 | 0.004917 | | 2 1 3 1 | 2 6 1 2 | 7 14 | (-) 336 | 0.003631 | | 2 1 3 1 | 3 6 1 2 | 8 14 | (+) 337 | -0.004067 | | 2 1 3 1 | 2 7 1 2 | 7 15 | (+) 344 | -0.002930 | | 2 1 3 1 | 2 7 1 2 | 7 15 | (-) 344 | 0.004808 | | 4 2 1 2 | 1 1 2 1 | 2 17 | (-) 355 | 0.010729 | | 4 2 1 2 | 1 3 2 1 | 2 19 | (+) 371 | -0.004494 | | 3 2 2 2 | 3 1 1 1 | 5 17 | (-) 358 | -0.002974 | | 3 2 2 2 | 3 2 1 1 | 5 18 | (+) 366 | -0.003858 | | 2 2 3 2 | 2 2 1 1 | 7 18 | (+) 368 | -0.004289 | | 2 2 3 2 | 3 2 1 1 | 8 18 | (+) 369 | -0.003764 | | 2 2 3 2 | 1 3 1 1 | 6 19 | (-) 375 | -0.004917 | | 3 3 2 3 | 1 2 1 1 | 3 21 | (-) 388 | 0.003627 | | 3 3 2 3 | 2 2 1 1 | 4 21 | (+) 389 | 0.003958 | | 3 3 2 3 | 2 2 1 1 | 4 21 | (-) 389 | -0.003659 | | 3 3 2 3 | 2 3 1 1 | 4 22 | (-) 397 | -0.004125 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9989 Printed all single excitations greater than 0.199560 Printed all double excitations greater than 0.002653 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 24.3285 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.6211 % Double Excitation Contribution (+/-): 0.0870 % / 0.2920 % ||T1||/||T2|| : 16.2143 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 2 1 | 7 | | 0.701171 | | 3 2 | 2 1 | 4 | | 0.701171 | +-----------------------------------------------------------------------------+ | 1 2 3 1 | 8 2 1 1 | 15 2 | (-) 30 | -0.015088 | | 3 1 1 2 | 2 1 1 1 | 2 7 | (-) 92 | 0.015088 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9918 Printed all single excitations greater than 0.199621 Printed all double excitations greater than 0.012311 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 22 Number of t2 amplitudes : 529 Total number of amplitudes in ccsd : 551 Iter. 1: Coupled cluster RSTAR energy : -460.2335349434939644 Iter. 1: Coupled cluster CCSD energy : -460.2464430360810184 Iter. 2: Coupled cluster CCSD energy : -460.2496217329880892 Iter. 3: Coupled cluster CCSD energy : -460.2498176367364522 Iter. 4: Coupled cluster CCSD energy : -460.2498209338156698 Iter. 5: Coupled cluster CCSD energy : -460.2498131186520141 Iter. 6: Coupled cluster CCSD energy : -460.2498137353087486 Iter. 7: Coupled cluster CCSD energy : -460.2498137088435328 Iter. 8: Coupled cluster CCSD energy : -460.2498136655955250 Iter. 9: Coupled cluster CCSD energy : -460.2498136670315603 CCSD energy converged to within 0.10D-07 is -460.249813667032 Final 2-norm of the CC vector function: 2.97620781D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -460.0843991891 Total RSTAR energy: -460.2335349435 Total CCSD energy: -460.2498136670 +--------------------------------------------+ ! Calculating singlet intermediates for CCLR ! +--------------------------------------------+ E-intermediates calculated Fock-intermediate calculated Gamma-intermediate calculated BF-intermediate calculated C-intermediate calculated D-intermediate calculated +--------------------------------------------+ ! Calculating triplet intermediates for CCLR ! +--------------------------------------------+ Triplet D and CD intermediate calculated ******************************************************************* * * *---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------* * * *---------- CALCULATION OF EXCITATION ENERGIES >---------* * * ******************************************************************* +---------------------------+ ! CCSD Excitation Energies ! +---------------------------+ -------------------------- Symmetry class Nr.: 1 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 551 Converging for 3 roots. Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 1 MULTIPLICITY 1 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4576984363 12.4546080033 2 0.7270850561 19.7849908153 3 0.7981314288 21.7182609583 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -459.792115230699778 @@ 1 2 -459.522728610914328 @@ 1 3 -459.451682238263118 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.4546 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.1097 % Double Excitation Contribution : 3.8903 % ||T1||/||T2|| : 4.9704 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 9 | | 0.967949 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 1 | 10 1 | 46 | 0.049592 | | 1 1 1 1 | 1 1 2 2 | 9 9 | 45 | 0.088335 | | 1 1 1 1 | 3 1 2 2 | 11 9 | 64 | -0.058855 | | 2 1 2 1 | 2 1 1 1 | 18 1 | 154 | 0.042790 | | 3 1 3 1 | 2 1 1 1 | 21 1 | 211 | 0.042790 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9769 Printed all single excitations greater than 0.196071 Printed all double excitations greater than 0.039447 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.7850 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 66.9493 % Double Excitation Contribution : 33.0507 % ||T1||/||T2|| : 1.4233 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 1 | 1 | | -0.774034 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 2 | 9 9 | 45 | 0.173913 | | 1 1 1 1 | 2 1 2 2 | 10 9 | 54 | -0.175101 | | 1 1 2 2 | 1 1 1 1 | 7 7 | 281 | -0.241614 | | 1 1 2 2 | 2 1 1 1 | 8 7 | 288 | 0.142982 | | 1 1 3 3 | 1 1 1 1 | 8 8 | 409 | -0.241602 | | 1 1 3 3 | 2 1 1 1 | 9 8 | 417 | 0.142976 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9043 Printed all single excitations greater than 0.163645 Printed all double excitations greater than 0.114979 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 21.7183 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.0394 % Double Excitation Contribution : 4.9606 % ||T1||/||T2|| : 4.3771 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 2 | 10 | | 0.926129 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 2 2 1 | 10 2 | 47 | 0.049822 | | 1 1 1 1 | 2 1 2 2 | 10 9 | 54 | 0.093363 | | 1 1 1 1 | 6 1 2 2 | 14 9 | 100 | 0.062547 | | 2 1 2 1 | 2 2 1 1 | 18 2 | 155 | 0.044700 | | 3 1 3 1 | 2 2 1 1 | 21 2 | 212 | 0.044700 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9364 Printed all single excitations greater than 0.194976 Printed all double excitations greater than 0.044545 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 1080 Converging for 3 roots. Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 1 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3318301185 9.0295568482 2 0.6925577250 18.8454543415 3 0.7097416217 19.3130519582 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -459.917983548483960 @@ 1 2 -459.557255942069560 @@ 1 3 -459.540072045318311 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.0296 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3634 % Double Excitation Contribution (+/-): 0.1211 % / 0.5154 % ||T1||/||T2|| : 12.4935 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 9 | | 0.963331 | | 1 1 | 2 2 | 10 | | -0.205576 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 1 | 9 1 | (-) 37 | -0.020915 | | 1 1 1 1 | 2 1 2 1 | 10 1 | (-) 46 | 0.025646 | | 2 1 2 1 | 2 1 1 1 | 18 1 | (-) 154 | 0.020279 | | 3 1 3 1 | 2 1 1 1 | 21 1 | (-) 211 | 0.020279 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9860 Printed all single excitations greater than 0.199362 Printed all double excitations greater than 0.015957 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.8455 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0406 % Double Excitation Contribution (+/-): 0.1137 % / 0.8457 % ||T1||/||T2|| : 10.1603 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 1 | 1 | | 0.335756 | | 1 1 | 2 2 | 10 | | 0.892411 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 2 2 1 | 9 2 | (-) 38 | -0.028964 | | 1 1 1 1 | 2 2 2 1 | 10 2 | (-) 47 | 0.021276 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9542 Printed all single excitations greater than 0.199038 Printed all double excitations greater than 0.019590 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.3131 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.6182 % Double Excitation Contribution (+/-): 0.1314 % / 2.2504 % ||T1||/||T2|| : 6.4020 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 1 | 1 | | 0.753869 | | 1 1 | 2 2 | 10 | | -0.384901 | | 2 2 | 1 1 | 17 | | 0.273566 | | 3 3 | 1 1 | 20 | | 0.273566 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 1 | 9 1 | (-) 37 | 0.037808 | | 1 1 1 1 | 2 1 2 2 | 10 9 | (-) 54 | 0.051452 | | 2 1 2 1 | 2 1 1 2 | 18 9 | (-) 162 | 0.037601 | | 3 1 3 1 | 2 1 1 2 | 21 9 | (-) 219 | 0.037601 | | 1 2 2 1 | 1 2 1 2 | 7 5 | (-) 279 | -0.033739 | | 1 1 2 2 | 5 1 1 1 | 11 7 | (-) 315 | -0.042225 | | 4 1 3 2 | 1 1 1 1 | 15 7 | (-) 365 | 0.042225 | | 1 3 3 1 | 1 2 1 2 | 8 5 | (-) 406 | -0.033739 | | 1 4 3 2 | 1 1 1 1 | 8 7 | (-) 408 | -0.042225 | | 1 1 3 3 | 5 1 1 1 | 12 8 | (-) 447 | 0.042225 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9394 Printed all single excitations greater than 0.197604 Printed all double excitations greater than 0.030866 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 465 Converging for 3 roots. Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 2 MULTIPLICITY 1 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2678176790 7.2876897621 2 0.6271955820 17.0668599573 3 0.8042890578 21.8858185672 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -459.981995988008180 @@ 2 2 -459.622618085005456 @@ 2 3 -459.445524609249730 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.2877 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.7882 % Double Excitation Contribution : 5.2118 % ||T1||/||T2|| : 4.2646 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 7 | | 0.961979 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 2 2 2 | 6 10 | 141 | 0.136025 | | 1 1 2 1 | 7 1 1 2 | 13 9 | 133 | 0.067542 | | 1 1 2 1 | 1 2 1 2 | 7 10 | 142 | -0.046084 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9750 Printed all single excitations greater than 0.194718 Printed all double excitations greater than 0.045659 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.0669 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.5977 % Double Excitation Contribution : 5.4023 % ||T1||/||T2|| : 4.1846 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 2 1 | 8 | | 0.959512 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 3 2 2 | 5 11 | 155 | 0.046732 | | 2 1 1 1 | 3 3 2 2 | 6 11 | 156 | -0.056493 | | 2 1 1 1 | 3 4 2 2 | 6 12 | 171 | 0.056615 | | 1 1 2 1 | 7 3 1 2 | 13 11 | 163 | 0.115850 | | 1 1 2 1 | 8 3 1 2 | 14 11 | 164 | -0.070293 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9735 Printed all single excitations greater than 0.194523 Printed all double excitations greater than 0.046486 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 21.8858 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 63.8689 % Double Excitation Contribution : 36.1311 % ||T1||/||T2|| : 1.3295 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 3 1 | 9 | | 0.779575 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 2 2 2 | 6 10 | 141 | -0.528593 | | 1 1 2 1 | 7 3 1 2 | 13 11 | 163 | 0.140463 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9523 Printed all single excitations greater than 0.159836 Printed all double excitations greater than 0.120218 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 915 Converging for 3 roots. Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 2 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2454423861 6.6788270693 2 0.6059351281 16.4883335770 3 0.7617653575 20.7286898199 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -460.004371280940916 @@ 2 2 -459.643878538933507 @@ 2 3 -459.488048309564761 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.6788 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8303 % Double Excitation Contribution (+/-): 0.1462 % / 1.0235 % ||T1||/||T2|| : 9.1919 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 7 | | 0.976120 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 2 2 2 | 6 10 | (-) 141 | -0.057541 | | 1 1 2 1 | 1 2 1 2 | 7 10 | (-) 142 | 0.022308 | | 1 1 2 1 | 8 2 1 2 | 14 10 | (-) 149 | -0.026301 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9784 Printed all single excitations greater than 0.198827 Printed all double excitations greater than 0.021631 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.4883 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6230 % Double Excitation Contribution (+/-): 0.2421 % / 1.1349 % ||T1||/||T2|| : 8.4630 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 2 1 | 8 | | 0.973069 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 3 2 2 | 5 11 | (-) 155 | -0.026595 | | 1 1 2 1 | 7 3 1 2 | 13 11 | (+) 163 | 0.032769 | | 1 1 2 1 | 7 3 1 2 | 13 11 | (-) 163 | -0.057200 | | 1 1 2 1 | 8 3 1 2 | 14 11 | (-) 164 | 0.032870 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9762 Printed all single excitations greater than 0.198618 Printed all double excitations greater than 0.023469 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 20.7287 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 60.1603 % Double Excitation Contribution (+/-): 0.9234 % / 38.9163 % ||T1||/||T2|| : 1.2288 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 3 1 | 9 | | 0.717645 | | 1 2 | 6 1 | 12 | | 0.170476 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 2 2 2 | 6 10 | (-) 141 | 0.566994 | | 1 1 2 1 | 7 3 1 2 | 13 11 | (-) 163 | -0.144599 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9415 Printed all single excitations greater than 0.155126 Printed all double excitations greater than 0.126237 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 465 Converging for 3 roots. Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 3 MULTIPLICITY 1 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2678176790 7.2876897621 2 0.6271955820 17.0668599573 3 0.8042890578 21.8858185672 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -459.981995988008180 @@ 3 2 -459.622618085005456 @@ 3 3 -459.445524609249730 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.2877 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.7882 % Double Excitation Contribution : 5.2118 % ||T1||/||T2|| : 4.2646 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 8 | | 0.961979 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 3 2 2 | 5 11 | 155 | 0.067542 | | 1 1 3 1 | 6 3 1 2 | 13 11 | 163 | 0.136025 | | 1 1 3 1 | 7 3 1 2 | 14 11 | 164 | -0.046084 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9750 Printed all single excitations greater than 0.194718 Printed all double excitations greater than 0.045659 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.0669 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.5977 % Double Excitation Contribution : 5.4023 % ||T1||/||T2|| : 4.1846 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 2 1 | 9 | | 0.959512 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 5 2 2 | 5 13 | 185 | 0.115850 | | 3 1 1 1 | 3 5 2 2 | 6 13 | 186 | -0.070293 | | 3 1 1 1 | 1 6 1 2 | 1 14 | 196 | 0.056615 | | 1 1 3 1 | 5 4 1 2 | 12 12 | 177 | 0.046732 | | 1 1 3 1 | 6 4 1 2 | 13 12 | 178 | -0.056493 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9735 Printed all single excitations greater than 0.194523 Printed all double excitations greater than 0.046486 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 21.8858 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 63.8689 % Double Excitation Contribution : 36.1311 % ||T1||/||T2|| : 1.3295 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 3 1 | 10 | | 0.779575 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 5 2 2 | 5 13 | 185 | 0.140463 | | 1 1 3 1 | 6 3 1 2 | 13 11 | 163 | -0.528593 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9523 Printed all single excitations greater than 0.159836 Printed all double excitations greater than 0.120218 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 915 Converging for 3 roots. Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 3 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2454423861 6.6788270693 2 0.6059351281 16.4883335770 3 0.7617653575 20.7286898199 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -460.004371280940916 @@ 3 2 -459.643878538933507 @@ 3 3 -459.488048309564761 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.6788 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8303 % Double Excitation Contribution (+/-): 0.1462 % / 1.0235 % ||T1||/||T2|| : 9.1919 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 8 | | 0.976120 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 6 3 1 2 | 13 11 | (-) 163 | -0.057541 | | 1 1 3 1 | 7 3 1 2 | 14 11 | (-) 164 | 0.022308 | | 1 1 3 1 | 2 4 1 2 | 9 12 | (-) 174 | -0.026301 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9784 Printed all single excitations greater than 0.198827 Printed all double excitations greater than 0.021631 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.4883 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6230 % Double Excitation Contribution (+/-): 0.2421 % / 1.1349 % ||T1||/||T2|| : 8.4630 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 2 1 | 9 | | 0.973069 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 5 2 2 | 5 13 | (+) 185 | 0.032769 | | 3 1 1 1 | 2 5 2 2 | 5 13 | (-) 185 | -0.057200 | | 3 1 1 1 | 3 5 2 2 | 6 13 | (-) 186 | 0.032870 | | 1 1 3 1 | 5 4 1 2 | 12 12 | (-) 177 | -0.026595 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9762 Printed all single excitations greater than 0.198618 Printed all double excitations greater than 0.023469 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 20.7287 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 60.1603 % Double Excitation Contribution (+/-): 0.9234 % / 38.9163 % ||T1||/||T2|| : 1.2288 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 3 1 | 10 | | 0.717645 | | 1 3 | 6 1 | 13 | | 0.170476 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 5 2 2 | 5 13 | (-) 185 | -0.144599 | | 1 1 3 1 | 6 3 1 2 | 13 11 | (-) 163 | 0.566994 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9415 Printed all single excitations greater than 0.155126 Printed all double excitations greater than 0.126237 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 409 Converging for 3 roots. Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 4 MULTIPLICITY 1 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.7880261137 21.4432813479 2 0.8464411823 23.0328362227 3 0.8511660832 23.1614073174 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -459.461787553313798 @@ 4 2 -459.403372484731904 @@ 4 3 -459.398647583795992 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 21.4433 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 3.9273 % Double Excitation Contribution : 96.0727 % ||T1||/||T2|| : 0.2022 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 6 | | -0.129895 | | 2 3 | 2 1 | 7 | | -0.052363 | | 3 2 | 1 1 | 3 | | -0.129895 | | 3 2 | 2 1 | 4 | | -0.052363 | +-----------------------------------------------------------------------------+ | 4 1 2 2 | 1 2 1 1 | 7 8 | 112 | 0.902242 | | 4 1 2 2 | 1 3 1 1 | 7 9 | 127 | -0.204034 | | 1 1 3 2 | 1 2 1 1 | 8 8 | 113 | -0.204034 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9677 Printed all single excitations greater than 0.039635 Printed all double excitations greater than 0.196033 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 23.0328 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9060 % Double Excitation Contribution : 3.0940 % ||T1||/||T2|| : 5.5965 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 6 | | 0.695817 | | 3 2 | 1 1 | 3 | | -0.695817 | +-----------------------------------------------------------------------------+ | 1 2 3 1 | 4 1 1 1 | 11 1 | 11 | 0.038074 | | 1 2 3 1 | 8 1 1 1 | 15 1 | 15 | -0.038074 | | 3 1 1 2 | 1 1 1 1 | 1 7 | 91 | 0.038074 | | 3 1 1 2 | 1 6 1 1 | 1 12 | 166 | 0.038074 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9870 Printed all single excitations greater than 0.196882 Printed all double excitations greater than 0.035179 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 23.1614 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.3367 % Double Excitation Contribution : 4.6633 % ||T1||/||T2|| : 4.5215 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 6 | | 0.689126 | | 3 2 | 1 1 | 3 | | 0.689126 | +-----------------------------------------------------------------------------+ | 4 1 2 2 | 1 2 1 1 | 7 8 | 112 | 0.135146 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9839 Printed all single excitations greater than 0.195281 Printed all double excitations greater than 0.043189 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 810 Converging for 3 roots. Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 4 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.7337176766 19.9654736004 2 0.8109273671 22.0664561528 3 0.8496077193 23.1190020782 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -459.516095990400515 @@ 4 2 -459.438886299921023 @@ 4 3 -459.400205947711186 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 19.9655 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 5.1824 % Double Excitation Contribution (+/-): 0.4384 % / 94.3792 % ||T1||/||T2|| : 0.2338 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 6 | | 0.142015 | | 2 3 | 2 1 | 7 | | 0.075438 | | 3 2 | 1 1 | 3 | | -0.142015 | | 3 2 | 2 1 | 4 | | -0.075438 | +-----------------------------------------------------------------------------+ | 4 1 2 2 | 1 2 1 1 | 7 8 | (-) 112 | 0.895334 | | 4 1 2 2 | 1 3 1 1 | 7 9 | (-) 127 | -0.200267 | | 1 1 3 2 | 1 2 1 1 | 8 8 | (-) 113 | -0.200267 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9662 Printed all single excitations greater than 0.045530 Printed all double excitations greater than 0.194749 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 22.0665 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3234 % Double Excitation Contribution (+/-): 0.0995 % / 0.5772 % ||T1||/||T2|| : 12.1156 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 6 | | 0.703245 | | 3 2 | 1 1 | 3 | | 0.703245 | +-----------------------------------------------------------------------------+ | 1 2 3 1 | 8 1 1 1 | 15 1 | (-) 15 | -0.018219 | | 3 1 1 2 | 1 1 1 1 | 1 7 | (-) 91 | 0.018219 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9949 Printed all single excitations greater than 0.199322 Printed all double excitations greater than 0.016452 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 23.1190 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9772 % Double Excitation Contribution (+/-): 0.1464 % / 0.8764 % ||T1||/||T2|| : 9.8373 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 6 | | -0.702627 | | 3 2 | 1 1 | 3 | | 0.702627 | +-----------------------------------------------------------------------------+ | 4 1 2 2 | 1 2 1 1 | 7 8 | (-) 112 | 0.037285 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9944 Printed all single excitations greater than 0.198975 Printed all double excitations greater than 0.020226 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 22 Number of t2 amplitudes : 529 Total number of amplitudes in ccsd : 551 Iter. 1: Coupled cluster RSTAR energy : -460.2498136670315603 Iter. 1: Coupled cluster CC3 energy : -460.2521133017700095 Iter. 2: Coupled cluster CC3 energy : -460.2522965487516444 Iter. 3: Coupled cluster CC3 energy : -460.2523592794793785 Iter. 4: Coupled cluster CC3 energy : -460.2523605682122252 Iter. 5: Coupled cluster CC3 energy : -460.2523589413418676 Iter. 6: Coupled cluster CC3 energy : -460.2523585128269019 Iter. 7: Coupled cluster CC3 energy : -460.2523584004402437 Iter. 8: Coupled cluster CC3 energy : -460.2523584114997561 Iter. 9: Coupled cluster CC3 energy : -460.2523584131446910 CC3 energy converged to within 0.10D-07 is -460.252358413145 Final 2-norm of the CC vector function: 7.14636953D-08 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -460.0843991891 Total RSTAR energy: -460.2498136670 Total CC3 energy: -460.2523584131 +--------------------------------------------+ ! Calculating singlet intermediates for CCLR ! +--------------------------------------------+ E-intermediates calculated Fock-intermediate calculated Gamma-intermediate calculated BF-intermediate calculated C-intermediate calculated D-intermediate calculated +--------------------------------------------+ ! Calculating triplet intermediates for CCLR ! +--------------------------------------------+ Triplet D and CD intermediate calculated ******************************************************************* * * *---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------* * * *---------- CALCULATION OF EXCITATION ENERGIES >---------* * * ******************************************************************* +--------------------------+ ! CC3 Excitation Energies ! +--------------------------+ -------------------------- Symmetry class Nr.: 1 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 551 Converging for 3 roots. Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 1 MULTIPLICITY 1 CC3 excitation energies with Omega= 0.798131 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4548487742 12.3770647510 2 0.6917792481 18.8242709084 3 0.7942952518 21.6138732724 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -459.797509638987947 @@ 1 2 -459.560579165047898 @@ 1 3 -459.458063161361338 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.3771 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.5766 % Double Excitation Contribution : 4.4234 % ||T1||/||T2|| : 4.6483 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 9 | | 0.965239 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 1 | 10 1 | 46 | 0.052331 | | 1 1 1 1 | 1 1 2 2 | 9 9 | 45 | 0.100664 | | 1 1 1 1 | 3 1 2 2 | 11 9 | 64 | -0.061837 | | 2 1 2 1 | 2 1 1 1 | 18 1 | 154 | 0.044908 | | 3 1 3 1 | 2 1 1 1 | 21 1 | 211 | 0.044908 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9759 Printed all single excitations greater than 0.195527 Printed all double excitations greater than 0.042064 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.8243 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 45.1158 % Double Excitation Contribution : 54.8842 % ||T1||/||T2|| : 0.9067 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 1 | 1 | | -0.631896 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 2 | 9 9 | 45 | 0.213622 | | 1 1 1 1 | 2 1 2 2 | 10 9 | 54 | -0.172957 | | 1 1 2 2 | 1 1 1 1 | 7 7 | 281 | -0.385486 | | 1 1 2 2 | 2 1 1 1 | 8 7 | 288 | 0.183696 | | 1 1 3 3 | 1 1 1 1 | 8 8 | 409 | -0.385462 | | 1 1 3 3 | 2 1 1 1 | 9 8 | 417 | 0.183687 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9162 Printed all single excitations greater than 0.134337 Printed all double excitations greater than 0.148168 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 21.6139 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.7821 % Double Excitation Contribution : 8.2179 % ||T1||/||T2|| : 3.3419 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 2 | 10 | | 0.908760 | | 2 2 | 2 1 | 18 | | -0.198051 | | 3 3 | 2 1 | 21 | | -0.198061 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 10 9 | 54 | 0.143700 | | 1 1 2 2 | 1 1 1 1 | 7 7 | 281 | -0.092492 | | 1 1 3 3 | 1 1 1 1 | 8 8 | 409 | -0.092353 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9706 Printed all single excitations greater than 0.191606 Printed all double excitations greater than 0.057334 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= 0.794295 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.454853 12.377191 2 0.691853 18.826268 3 0.794303 21.614097 Converged root to diff. -0.000008 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 3 -459.458054956324531 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.3772 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.5769 % Double Excitation Contribution : 4.4231 % ||T1||/||T2|| : 4.6485 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 9 | | 0.965241 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 1 | 10 1 | 46 | 0.052331 | | 1 1 1 1 | 1 1 2 2 | 9 9 | 45 | 0.100655 | | 1 1 1 1 | 3 1 2 2 | 11 9 | 64 | -0.061837 | | 2 1 2 1 | 2 1 1 1 | 18 1 | 154 | 0.044907 | | 3 1 3 1 | 2 1 1 1 | 21 1 | 211 | 0.044907 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9759 Printed all single excitations greater than 0.195527 Printed all double excitations greater than 0.042062 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.8263 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 45.1328 % Double Excitation Contribution : 54.8672 % ||T1||/||T2|| : 0.9070 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 1 | 1 | | -0.632016 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 2 | 9 9 | 45 | 0.213574 | | 1 1 1 1 | 2 1 2 2 | 10 9 | 54 | -0.172972 | | 1 1 2 2 | 1 1 1 1 | 7 7 | 281 | -0.385384 | | 1 1 2 2 | 2 1 1 1 | 8 7 | 288 | 0.183706 | | 1 1 3 3 | 1 1 1 1 | 8 8 | 409 | -0.385360 | | 1 1 3 3 | 2 1 1 1 | 9 8 | 417 | 0.183697 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9162 Printed all single excitations greater than 0.134362 Printed all double excitations greater than 0.148145 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 21.6141 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.7812 % Double Excitation Contribution : 8.2188 % ||T1||/||T2|| : 3.3417 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 2 | 10 | | 0.908767 | | 2 2 | 2 1 | 18 | | -0.198045 | | 3 3 | 2 1 | 21 | | -0.198054 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 10 9 | 54 | 0.143680 | | 1 1 2 2 | 1 1 1 1 | 7 7 | 281 | -0.092522 | | 1 1 3 3 | 1 1 1 1 | 8 8 | 409 | -0.092383 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9706 Printed all single excitations greater than 0.191605 Printed all double excitations greater than 0.057337 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= 0.691853 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.455004 12.381302 2 0.693903 18.882072 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= 0.693903 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.455002 12.381244 2 0.693878 18.881388 Converged root to diff. 0.000025 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -459.558480141178848 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.3812 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.6002 % Double Excitation Contribution : 4.3998 % ||T1||/||T2|| : 4.6614 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 9 | | 0.965365 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 1 | 10 1 | 46 | 0.052217 | | 1 1 1 1 | 1 1 2 2 | 9 9 | 45 | 0.100160 | | 1 1 1 1 | 3 1 2 2 | 11 9 | 64 | -0.061750 | | 2 1 2 1 | 2 1 1 1 | 18 1 | 154 | 0.044824 | | 3 1 3 1 | 2 1 1 1 | 21 1 | 211 | 0.044824 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9760 Printed all single excitations greater than 0.195551 Printed all double excitations greater than 0.041951 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.8814 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 46.2795 % Double Excitation Contribution : 53.7205 % ||T1||/||T2|| : 0.9282 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 1 | 1 | | -0.640176 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 2 | 9 9 | 45 | 0.212309 | | 1 1 1 1 | 2 1 2 2 | 10 9 | 54 | -0.173941 | | 1 1 2 2 | 1 1 1 1 | 7 7 | 281 | -0.378149 | | 1 1 2 2 | 2 1 1 1 | 8 7 | 288 | 0.182660 | | 1 1 3 3 | 1 1 1 1 | 8 8 | 409 | -0.378128 | | 1 1 3 3 | 2 1 1 1 | 9 8 | 417 | 0.182651 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9153 Printed all single excitations greater than 0.136058 Printed all double excitations greater than 0.146589 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.455002 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.455321 12.389914 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.455321 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.455321 12.389906 Converged root to diff. 0.000000 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -459.797037717993192 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.3899 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.6475 % Double Excitation Contribution : 4.3525 % ||T1||/||T2|| : 4.6878 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 9 | | 0.965613 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 1 | 10 1 | 46 | 0.052009 | | 1 1 1 1 | 1 1 2 2 | 9 9 | 45 | 0.098999 | | 1 1 1 1 | 3 1 2 2 | 11 9 | 64 | -0.061557 | | 2 1 2 1 | 2 1 1 1 | 18 1 | 154 | 0.044669 | | 3 1 3 1 | 2 1 1 1 | 21 1 | 211 | 0.044669 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9761 Printed all single excitations greater than 0.195599 Printed all double excitations greater than 0.041725 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 1080 Converging for 3 roots. Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 1 MULTIPLICITY 3 CC3 excitation energies with Omega= 0.709742 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3313578380 9.0167054404 2 0.6905705393 18.7913802687 3 0.7073341143 19.2475403494 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -459.921000575157848 @@ 1 2 -459.561787873854882 @@ 1 3 -459.545024298832516 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.0167 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3114 % Double Excitation Contribution (+/-): 0.1277 % / 0.5609 % ||T1||/||T2|| : 12.0092 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 9 | | 0.963371 | | 1 1 | 2 2 | 10 | | -0.204657 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 1 | 9 1 | (-) 37 | -0.022990 | | 1 1 1 1 | 2 1 2 1 | 10 1 | (-) 46 | 0.027152 | | 2 1 2 1 | 2 1 1 1 | 18 1 | (-) 154 | 0.021022 | | 3 1 3 1 | 2 1 1 1 | 21 1 | (-) 211 | 0.021022 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9860 Printed all single excitations greater than 0.199310 Printed all double excitations greater than 0.016597 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.7914 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8321 % Double Excitation Contribution (+/-): 0.1217 % / 1.0462 % ||T1||/||T2|| : 9.1990 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 1 | 1 | | 0.382450 | | 1 1 | 2 2 | 10 | | 0.868460 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 1 | 9 1 | (-) 37 | 0.021839 | | 1 1 1 1 | 1 2 2 1 | 9 2 | (-) 38 | -0.031442 | | 1 1 1 1 | 2 2 2 1 | 10 2 | (-) 47 | 0.022245 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9500 Printed all single excitations greater than 0.198829 Printed all double excitations greater than 0.021614 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.2475 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.1708 % Double Excitation Contribution (+/-): 0.1563 % / 2.6728 % ||T1||/||T2|| : 5.8605 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 1 | 1 | | 0.738466 | | 1 1 | 2 2 | 10 | | -0.425066 | | 2 2 | 1 1 | 17 | | 0.263510 | | 3 3 | 1 1 | 20 | | 0.263510 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 1 | 9 1 | (-) 37 | 0.043393 | | 1 1 1 1 | 2 1 2 2 | 10 9 | (-) 54 | 0.058849 | | 2 1 2 1 | 2 1 1 2 | 18 9 | (-) 162 | 0.040440 | | 3 1 3 1 | 2 1 1 2 | 21 9 | (-) 219 | 0.040440 | | 1 2 2 1 | 1 2 1 2 | 7 5 | (-) 279 | -0.035095 | | 1 1 2 2 | 5 1 1 1 | 11 7 | (-) 315 | -0.045446 | | 4 1 3 2 | 1 1 1 1 | 15 7 | (-) 365 | 0.045446 | | 1 3 3 1 | 1 2 1 2 | 8 5 | (-) 406 | -0.035095 | | 1 4 3 2 | 1 1 1 1 | 8 7 | (-) 408 | -0.045446 | | 1 1 3 3 | 5 1 1 1 | 12 8 | (-) 447 | 0.045446 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9403 Printed all single excitations greater than 0.197151 Printed all double excitations greater than 0.033640 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= 0.707334 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.331358 9.016716 2 0.690572 18.791412 3 0.707332 19.247484 Converged root to diff. 0.000002 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 3 -459.545026353810044 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.0167 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3114 % Double Excitation Contribution (+/-): 0.1277 % / 0.5609 % ||T1||/||T2|| : 12.0092 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 9 | | 0.963371 | | 1 1 | 2 2 | 10 | | -0.204657 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 1 | 9 1 | (-) 37 | -0.022990 | | 1 1 1 1 | 2 1 2 1 | 10 1 | (-) 46 | 0.027152 | | 2 1 2 1 | 2 1 1 1 | 18 1 | (-) 154 | 0.021022 | | 3 1 3 1 | 2 1 1 1 | 21 1 | (-) 211 | 0.021022 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9860 Printed all single excitations greater than 0.199310 Printed all double excitations greater than 0.016597 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.7914 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8321 % Double Excitation Contribution (+/-): 0.1217 % / 1.0462 % ||T1||/||T2|| : 9.1989 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 1 | 1 | | 0.382462 | | 1 1 | 2 2 | 10 | | 0.868452 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 1 | 9 1 | (-) 37 | 0.021840 | | 1 1 1 1 | 1 2 2 1 | 9 2 | (-) 38 | -0.031442 | | 1 1 1 1 | 2 2 2 1 | 10 2 | (-) 47 | 0.022245 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9500 Printed all single excitations greater than 0.198829 Printed all double excitations greater than 0.021614 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.2475 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.1708 % Double Excitation Contribution (+/-): 0.1563 % / 2.6728 % ||T1||/||T2|| : 5.8605 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 1 | 1 | | 0.738468 | | 1 1 | 2 2 | 10 | | -0.425064 | | 2 2 | 1 1 | 17 | | 0.263510 | | 3 3 | 1 1 | 20 | | 0.263510 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 1 | 9 1 | (-) 37 | 0.043393 | | 1 1 1 1 | 2 1 2 2 | 10 9 | (-) 54 | 0.058849 | | 2 1 2 1 | 2 1 1 2 | 18 9 | (-) 162 | 0.040440 | | 3 1 3 1 | 2 1 1 2 | 21 9 | (-) 219 | 0.040440 | | 1 2 2 1 | 1 2 1 2 | 7 5 | (-) 279 | -0.035095 | | 1 1 2 2 | 5 1 1 1 | 11 7 | (-) 315 | -0.045446 | | 4 1 3 2 | 1 1 1 1 | 15 7 | (-) 365 | 0.045446 | | 1 3 3 1 | 1 2 1 2 | 8 5 | (-) 406 | -0.035095 | | 1 4 3 2 | 1 1 1 1 | 8 7 | (-) 408 | -0.045446 | | 1 1 3 3 | 5 1 1 1 | 12 8 | (-) 447 | 0.045446 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9403 Printed all single excitations greater than 0.197151 Printed all double excitations greater than 0.033640 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= 0.690572 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.331361 9.016787 2 0.690580 18.791629 Converged root to diff. -0.000008 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -459.561778739083593 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.0168 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3114 % Double Excitation Contribution (+/-): 0.1277 % / 0.5609 % ||T1||/||T2|| : 12.0092 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 9 | | 0.963371 | | 1 1 | 2 2 | 10 | | -0.204660 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 1 | 9 1 | (-) 37 | -0.022990 | | 1 1 1 1 | 2 1 2 1 | 10 1 | (-) 46 | 0.027152 | | 2 1 2 1 | 2 1 1 1 | 18 1 | (-) 154 | 0.021022 | | 3 1 3 1 | 2 1 1 1 | 21 1 | (-) 211 | 0.021022 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9860 Printed all single excitations greater than 0.199310 Printed all double excitations greater than 0.016597 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.7916 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8321 % Double Excitation Contribution (+/-): 0.1217 % / 1.0462 % ||T1||/||T2|| : 9.1989 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 1 | 1 | | 0.382463 | | 1 1 | 2 2 | 10 | | 0.868450 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 1 | 9 1 | (-) 37 | 0.021839 | | 1 1 1 1 | 1 2 2 1 | 9 2 | (-) 38 | -0.031442 | | 1 1 1 1 | 2 2 2 1 | 10 2 | (-) 47 | 0.022245 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9500 Printed all single excitations greater than 0.198829 Printed all double excitations greater than 0.021614 Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.331361 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.331555 9.022068 Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.331555 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.331555 9.022067 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 -459.920803540774386 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.0221 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3179 % Double Excitation Contribution (+/-): 0.1268 % / 0.5552 % ||T1||/||T2|| : 12.0672 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 9 | | 0.963378 | | 1 1 | 2 2 | 10 | | -0.204754 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 1 | 9 1 | (-) 37 | -0.022702 | | 1 1 1 1 | 2 1 2 1 | 10 1 | (-) 46 | 0.026970 | | 2 1 2 1 | 2 1 1 1 | 18 1 | (-) 154 | 0.020935 | | 3 1 3 1 | 2 1 1 1 | 21 1 | (-) 211 | 0.020935 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9860 Printed all single excitations greater than 0.199317 Printed all double excitations greater than 0.016517 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 465 Converging for 3 roots. Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 2 MULTIPLICITY 1 CC3 excitation energies with Omega= 0.804289 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2644060853 7.1948555753 2 0.6244345228 16.9917277145 3 0.7596413960 20.6708938877 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -459.987952327816345 @@ 2 2 -459.627923890323473 @@ 2 3 -459.492717017166683 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.1949 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.8067 % Double Excitation Contribution : 6.1933 % ||T1||/||T2|| : 3.8918 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 7 | | 0.956450 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 2 2 2 | 6 10 | 141 | 0.157945 | | 1 1 2 1 | 7 1 1 2 | 13 9 | 133 | 0.072124 | | 1 1 2 1 | 1 2 1 2 | 7 10 | 142 | -0.051084 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9734 Printed all single excitations greater than 0.193708 Printed all double excitations greater than 0.049773 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.9917 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.6456 % Double Excitation Contribution : 6.3544 % ||T1||/||T2|| : 3.8389 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 2 1 | 8 | | 0.954396 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 3 2 2 | 6 11 | 156 | -0.059722 | | 2 1 1 1 | 3 4 2 2 | 6 12 | 171 | 0.060731 | | 1 1 2 1 | 7 3 1 2 | 13 11 | 163 | 0.135539 | | 1 1 2 1 | 8 3 1 2 | 14 11 | 164 | -0.076502 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9707 Printed all single excitations greater than 0.193541 Printed all double excitations greater than 0.050416 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 20.6709 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 10.7732 % Double Excitation Contribution : 89.2268 % ||T1||/||T2|| : 0.3475 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 7 | | 0.156657 | | 1 2 | 3 1 | 9 | | 0.255142 | | 1 2 | 6 1 | 12 | | 0.099555 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 2 2 2 | 6 10 | 141 | -0.871362 | | 1 1 2 1 | 7 3 1 2 | 13 11 | 163 | 0.218390 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9521 Printed all single excitations greater than 0.065645 Printed all double excitations greater than 0.188920 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= 0.759641 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.264469 7.196571 2 0.624467 16.992619 3 0.760715 20.700110 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= 0.760715 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.264468 7.196538 2 0.624467 16.992621 3 0.760690 20.699414 Converged root to diff. 0.000026 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 3 -459.491668910463886 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.1965 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.8264 % Double Excitation Contribution : 6.1736 % ||T1||/||T2|| : 3.8985 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 7 | | 0.956563 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 2 2 2 | 6 10 | 141 | 0.157492 | | 1 1 2 1 | 7 1 1 2 | 13 9 | 133 | 0.072060 | | 1 1 2 1 | 1 2 1 2 | 7 10 | 142 | -0.051008 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9735 Printed all single excitations greater than 0.193728 Printed all double excitations greater than 0.049694 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.9926 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.6642 % Double Excitation Contribution : 6.3358 % ||T1||/||T2|| : 3.8449 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 2 1 | 8 | | 0.954497 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 3 2 2 | 6 11 | 156 | -0.059674 | | 2 1 1 1 | 3 4 2 2 | 6 12 | 171 | 0.060644 | | 1 1 2 1 | 7 3 1 2 | 13 11 | 163 | 0.135160 | | 1 1 2 1 | 8 3 1 2 | 14 11 | 164 | -0.076410 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9708 Printed all single excitations greater than 0.193561 Printed all double excitations greater than 0.050342 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 20.6994 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 10.9959 % Double Excitation Contribution : 89.0041 % ||T1||/||T2|| : 0.3515 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 7 | | 0.156455 | | 1 2 | 3 1 | 9 | | 0.259311 | | 1 2 | 6 1 | 12 | | 0.099731 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 2 2 2 | 6 10 | 141 | -0.869894 | | 1 1 2 1 | 7 3 1 2 | 13 11 | 163 | 0.218502 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9519 Printed all single excitations greater than 0.066320 Printed all double excitations greater than 0.188684 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= 0.624467 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.264650 7.201484 2 0.624571 16.995433 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= 0.624571 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.264650 7.201481 2 0.624571 16.995433 Converged root to diff. 0.000000 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -459.627787715666784 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.2015 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.8827 % Double Excitation Contribution : 6.1173 % ||T1||/||T2|| : 3.9175 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 7 | | 0.956883 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 2 2 2 | 6 10 | 141 | 0.156212 | | 1 1 2 1 | 7 1 1 2 | 13 9 | 133 | 0.071847 | | 1 1 2 1 | 1 2 1 2 | 7 10 | 142 | -0.050772 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9735 Printed all single excitations greater than 0.193786 Printed all double excitations greater than 0.049466 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.9954 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.7167 % Double Excitation Contribution : 6.2833 % ||T1||/||T2|| : 3.8620 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 2 1 | 8 | | 0.954779 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 3 2 2 | 6 11 | 156 | -0.059542 | | 2 1 1 1 | 3 4 2 2 | 6 12 | 171 | 0.060436 | | 1 1 2 1 | 7 3 1 2 | 13 11 | 163 | 0.134033 | | 1 1 2 1 | 8 3 1 2 | 14 11 | 164 | -0.076140 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9709 Printed all single excitations greater than 0.193615 Printed all double excitations greater than 0.050133 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.264650 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.265083 7.213283 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.265083 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.265083 7.213272 Converged root to diff. 0.000000 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 1 -459.987275537590961 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.2133 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.0034 % Double Excitation Contribution : 5.9966 % ||T1||/||T2|| : 3.9593 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 7 | | 0.957569 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 2 2 2 | 6 10 | 141 | 0.153478 | | 1 1 2 1 | 7 1 1 2 | 13 9 | 133 | 0.071375 | | 1 1 2 1 | 1 2 1 2 | 7 10 | 142 | -0.050254 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9737 Printed all single excitations greater than 0.193911 Printed all double excitations greater than 0.048976 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 915 Converging for 3 roots. Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 2 MULTIPLICITY 3 CC3 excitation energies with Omega= 0.761765 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2430041845 6.6124802281 2 0.6037811423 16.4297206414 3 0.7077301334 19.2583165759 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -460.009354228681673 @@ 2 2 -459.648577270859619 @@ 2 3 -459.544628279782273 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.6125 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6309 % Double Excitation Contribution (+/-): 0.1612 % / 1.2079 % ||T1||/||T2|| : 8.4877 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 7 | | 0.974615 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 2 2 2 | 6 10 | (-) 141 | -0.067178 | | 1 1 2 1 | 1 2 1 2 | 7 10 | (-) 142 | 0.024632 | | 1 1 2 1 | 8 2 1 2 | 14 10 | (-) 149 | -0.027856 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9776 Printed all single excitations greater than 0.198626 Printed all double excitations greater than 0.023402 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.4297 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3207 % Double Excitation Contribution (+/-): 0.3191 % / 1.3602 % ||T1||/||T2|| : 7.6518 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 2 1 | 8 | | 0.971594 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 3 2 2 | 5 11 | (-) 155 | -0.028345 | | 1 1 2 1 | 7 3 1 2 | 13 11 | (+) 163 | 0.040809 | | 1 1 2 1 | 7 3 1 2 | 13 11 | (-) 163 | -0.065983 | | 1 1 2 1 | 8 3 1 2 | 14 11 | (-) 164 | 0.036356 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9758 Printed all single excitations greater than 0.198314 Printed all double excitations greater than 0.025917 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.2583 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 22.9116 % Double Excitation Contribution (+/-): 1.7738 % / 75.3146 % ||T1||/||T2|| : 0.5452 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 7 | | 0.218381 | | 1 2 | 3 1 | 9 | | 0.354118 | | 1 2 | 6 1 | 12 | | 0.195956 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 2 2 2 | 6 10 | (-) 141 | 0.803698 | | 1 1 2 1 | 7 3 1 2 | 13 11 | (-) 163 | -0.196027 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9465 Printed all single excitations greater than 0.095732 Printed all double excitations greater than 0.175600 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= 0.707730 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.243061 6.614017 2 0.603812 16.430550 3 0.709041 19.293975 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= 0.709041 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.243060 6.614008 2 0.603813 16.430595 3 0.709013 19.293236 Converged root to diff. 0.000027 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 3 -459.543345000634645 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.6140 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6358 % Double Excitation Contribution (+/-): 0.1608 % / 1.2034 % ||T1||/||T2|| : 8.5030 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 7 | | 0.974654 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 2 2 2 | 6 10 | (-) 141 | -0.066930 | | 1 1 2 1 | 1 2 1 2 | 7 10 | (-) 142 | 0.024589 | | 1 1 2 1 | 8 2 1 2 | 14 10 | (-) 149 | -0.027826 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9777 Printed all single excitations greater than 0.198631 Printed all double excitations greater than 0.023360 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.4306 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3287 % Double Excitation Contribution (+/-): 0.3170 % / 1.3543 % ||T1||/||T2|| : 7.6703 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 2 1 | 8 | | 0.971638 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 3 2 2 | 5 11 | (-) 155 | -0.028317 | | 1 1 2 1 | 7 3 1 2 | 13 11 | (+) 163 | 0.040600 | | 1 1 2 1 | 7 3 1 2 | 13 11 | (-) 163 | -0.065791 | | 1 1 2 1 | 8 3 1 2 | 14 11 | (-) 164 | 0.036287 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9758 Printed all single excitations greater than 0.198322 Printed all double excitations greater than 0.025856 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.2932 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 23.1979 % Double Excitation Contribution (+/-): 1.7704 % / 75.0317 % ||T1||/||T2|| : 0.5496 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 7 | | 0.217691 | | 1 2 | 3 1 | 9 | | 0.357886 | | 1 2 | 6 1 | 12 | | 0.196363 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 2 2 2 | 6 10 | (-) 141 | 0.801822 | | 1 1 2 1 | 7 3 1 2 | 13 11 | (-) 163 | -0.195967 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9462 Printed all single excitations greater than 0.096328 Printed all double excitations greater than 0.175274 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= 0.603813 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.243165 6.616864 2 0.603870 16.432139 Converged root to diff. -0.000057 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -459.648488386145914 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.6169 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6446 % Double Excitation Contribution (+/-): 0.1602 % / 1.1952 % ||T1||/||T2|| : 8.5310 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 7 | | 0.974723 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 2 2 2 | 6 10 | (-) 141 | -0.066500 | | 1 1 2 1 | 1 2 1 2 | 7 10 | (-) 142 | 0.024514 | | 1 1 2 1 | 8 2 1 2 | 14 10 | (-) 149 | -0.027749 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9777 Printed all single excitations greater than 0.198640 Printed all double excitations greater than 0.023284 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.4321 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3431 % Double Excitation Contribution (+/-): 0.3130 % / 1.3439 % ||T1||/||T2|| : 7.7041 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 2 1 | 8 | | 0.971711 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 3 2 2 | 5 11 | (-) 155 | -0.028266 | | 1 1 2 1 | 7 3 1 2 | 13 11 | (+) 163 | 0.040192 | | 1 1 2 1 | 7 3 1 2 | 13 11 | (-) 163 | -0.065422 | | 1 1 2 1 | 8 3 1 2 | 14 11 | (-) 164 | 0.036159 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9758 Printed all single excitations greater than 0.198336 Printed all double excitations greater than 0.025744 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.243165 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.243499 6.625954 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.243499 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.243499 6.625953 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 -460.008859096177559 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.6260 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6700 % Double Excitation Contribution (+/-): 0.1583 % / 1.1717 % ||T1||/||T2|| : 8.6132 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 7 | | 0.974922 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 2 2 2 | 6 10 | (-) 141 | -0.065238 | | 1 1 2 1 | 1 2 1 2 | 7 10 | (-) 142 | 0.024268 | | 1 1 2 1 | 8 2 1 2 | 14 10 | (-) 149 | -0.027556 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9778 Printed all single excitations greater than 0.198666 Printed all double excitations greater than 0.023065 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 465 Converging for 3 roots. Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 3 MULTIPLICITY 1 CC3 excitation energies with Omega= 0.804289 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2644060853 7.1948555753 2 0.6244345228 16.9917277145 3 0.7596413960 20.6708938877 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -459.987952327816345 @@ 3 2 -459.627923890323473 @@ 3 3 -459.492717017166683 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.1949 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.8067 % Double Excitation Contribution : 6.1933 % ||T1||/||T2|| : 3.8918 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 8 | | 0.956450 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 3 2 2 | 5 11 | 155 | 0.072124 | | 1 1 3 1 | 6 3 1 2 | 13 11 | 163 | 0.157945 | | 1 1 3 1 | 7 3 1 2 | 14 11 | 164 | -0.051084 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9734 Printed all single excitations greater than 0.193708 Printed all double excitations greater than 0.049773 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.9917 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.6456 % Double Excitation Contribution : 6.3544 % ||T1||/||T2|| : 3.8389 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 2 1 | 9 | | 0.954396 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 5 2 2 | 5 13 | 185 | 0.135539 | | 3 1 1 1 | 3 5 2 2 | 6 13 | 186 | -0.076502 | | 3 1 1 1 | 1 6 1 2 | 1 14 | 196 | 0.060731 | | 1 1 3 1 | 6 4 1 2 | 13 12 | 178 | -0.059722 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9707 Printed all single excitations greater than 0.193541 Printed all double excitations greater than 0.050416 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 20.6709 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 10.7732 % Double Excitation Contribution : 89.2268 % ||T1||/||T2|| : 0.3475 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 8 | | 0.156657 | | 1 3 | 3 1 | 10 | | 0.255142 | | 1 3 | 6 1 | 13 | | 0.099555 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 5 2 2 | 5 13 | 185 | 0.218390 | | 1 1 3 1 | 6 3 1 2 | 13 11 | 163 | -0.871362 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9521 Printed all single excitations greater than 0.065645 Printed all double excitations greater than 0.188920 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= 0.759641 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.264469 7.196571 2 0.624467 16.992619 3 0.760715 20.700110 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= 0.760715 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.264468 7.196538 2 0.624467 16.992621 3 0.760690 20.699414 Converged root to diff. 0.000026 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 3 -459.491668910463886 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.1965 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.8264 % Double Excitation Contribution : 6.1736 % ||T1||/||T2|| : 3.8985 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 8 | | 0.956563 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 3 2 2 | 5 11 | 155 | 0.072060 | | 1 1 3 1 | 6 3 1 2 | 13 11 | 163 | 0.157492 | | 1 1 3 1 | 7 3 1 2 | 14 11 | 164 | -0.051008 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9735 Printed all single excitations greater than 0.193728 Printed all double excitations greater than 0.049694 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.9926 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.6642 % Double Excitation Contribution : 6.3358 % ||T1||/||T2|| : 3.8449 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 2 1 | 9 | | 0.954497 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 5 2 2 | 5 13 | 185 | 0.135160 | | 3 1 1 1 | 3 5 2 2 | 6 13 | 186 | -0.076410 | | 3 1 1 1 | 1 6 1 2 | 1 14 | 196 | 0.060644 | | 1 1 3 1 | 6 4 1 2 | 13 12 | 178 | -0.059674 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9708 Printed all single excitations greater than 0.193561 Printed all double excitations greater than 0.050342 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 20.6994 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 10.9959 % Double Excitation Contribution : 89.0041 % ||T1||/||T2|| : 0.3515 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 8 | | 0.156455 | | 1 3 | 3 1 | 10 | | 0.259311 | | 1 3 | 6 1 | 13 | | 0.099731 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 5 2 2 | 5 13 | 185 | 0.218502 | | 1 1 3 1 | 6 3 1 2 | 13 11 | 163 | -0.869894 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9519 Printed all single excitations greater than 0.066320 Printed all double excitations greater than 0.188684 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= 0.624467 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.264650 7.201484 2 0.624571 16.995433 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= 0.624571 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.264650 7.201481 2 0.624571 16.995433 Converged root to diff. 0.000000 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -459.627787715666784 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.2015 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.8827 % Double Excitation Contribution : 6.1173 % ||T1||/||T2|| : 3.9175 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 8 | | 0.956883 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 3 2 2 | 5 11 | 155 | 0.071847 | | 1 1 3 1 | 6 3 1 2 | 13 11 | 163 | 0.156212 | | 1 1 3 1 | 7 3 1 2 | 14 11 | 164 | -0.050772 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9735 Printed all single excitations greater than 0.193786 Printed all double excitations greater than 0.049466 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.9954 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.7167 % Double Excitation Contribution : 6.2833 % ||T1||/||T2|| : 3.8620 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 2 1 | 9 | | 0.954779 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 5 2 2 | 5 13 | 185 | 0.134033 | | 3 1 1 1 | 3 5 2 2 | 6 13 | 186 | -0.076140 | | 3 1 1 1 | 1 6 1 2 | 1 14 | 196 | 0.060436 | | 1 1 3 1 | 6 4 1 2 | 13 12 | 178 | -0.059542 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9709 Printed all single excitations greater than 0.193615 Printed all double excitations greater than 0.050133 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.264650 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.265083 7.213283 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.265083 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.265083 7.213272 Converged root to diff. 0.000000 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 1 -459.987275537590961 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.2133 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.0034 % Double Excitation Contribution : 5.9966 % ||T1||/||T2|| : 3.9593 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 8 | | 0.957569 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 3 2 2 | 5 11 | 155 | 0.071375 | | 1 1 3 1 | 6 3 1 2 | 13 11 | 163 | 0.153478 | | 1 1 3 1 | 7 3 1 2 | 14 11 | 164 | -0.050254 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9737 Printed all single excitations greater than 0.193911 Printed all double excitations greater than 0.048976 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 915 Converging for 3 roots. Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 3 MULTIPLICITY 3 CC3 excitation energies with Omega= 0.761765 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2430041845 6.6124802281 2 0.6037811423 16.4297206414 3 0.7077301334 19.2583165759 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -460.009354228681673 @@ 3 2 -459.648577270859619 @@ 3 3 -459.544628279782273 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.6125 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6309 % Double Excitation Contribution (+/-): 0.1612 % / 1.2079 % ||T1||/||T2|| : 8.4877 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 8 | | 0.974615 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 6 3 1 2 | 13 11 | (-) 163 | -0.067178 | | 1 1 3 1 | 7 3 1 2 | 14 11 | (-) 164 | 0.024632 | | 1 1 3 1 | 2 4 1 2 | 9 12 | (-) 174 | -0.027856 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9776 Printed all single excitations greater than 0.198626 Printed all double excitations greater than 0.023402 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.4297 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3207 % Double Excitation Contribution (+/-): 0.3191 % / 1.3602 % ||T1||/||T2|| : 7.6518 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 2 1 | 9 | | 0.971594 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 5 2 2 | 5 13 | (+) 185 | 0.040809 | | 3 1 1 1 | 2 5 2 2 | 5 13 | (-) 185 | -0.065983 | | 3 1 1 1 | 3 5 2 2 | 6 13 | (-) 186 | 0.036356 | | 1 1 3 1 | 5 4 1 2 | 12 12 | (-) 177 | -0.028345 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9758 Printed all single excitations greater than 0.198314 Printed all double excitations greater than 0.025917 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.2583 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 22.9116 % Double Excitation Contribution (+/-): 1.7738 % / 75.3146 % ||T1||/||T2|| : 0.5452 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 8 | | 0.218381 | | 1 3 | 3 1 | 10 | | 0.354118 | | 1 3 | 6 1 | 13 | | 0.195956 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 5 2 2 | 5 13 | (-) 185 | -0.196027 | | 1 1 3 1 | 6 3 1 2 | 13 11 | (-) 163 | 0.803698 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9465 Printed all single excitations greater than 0.095732 Printed all double excitations greater than 0.175600 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= 0.707730 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.243061 6.614017 2 0.603812 16.430550 3 0.709041 19.293975 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= 0.709041 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.243060 6.614008 2 0.603813 16.430595 3 0.709013 19.293236 Converged root to diff. 0.000027 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 3 -459.543345000634645 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.6140 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6358 % Double Excitation Contribution (+/-): 0.1608 % / 1.2034 % ||T1||/||T2|| : 8.5030 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 8 | | 0.974654 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 6 3 1 2 | 13 11 | (-) 163 | -0.066930 | | 1 1 3 1 | 7 3 1 2 | 14 11 | (-) 164 | 0.024589 | | 1 1 3 1 | 2 4 1 2 | 9 12 | (-) 174 | -0.027826 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9777 Printed all single excitations greater than 0.198631 Printed all double excitations greater than 0.023360 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.4306 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3287 % Double Excitation Contribution (+/-): 0.3170 % / 1.3543 % ||T1||/||T2|| : 7.6703 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 2 1 | 9 | | 0.971638 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 5 2 2 | 5 13 | (+) 185 | 0.040600 | | 3 1 1 1 | 2 5 2 2 | 5 13 | (-) 185 | -0.065791 | | 3 1 1 1 | 3 5 2 2 | 6 13 | (-) 186 | 0.036287 | | 1 1 3 1 | 5 4 1 2 | 12 12 | (-) 177 | -0.028317 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9758 Printed all single excitations greater than 0.198322 Printed all double excitations greater than 0.025856 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.2932 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 23.1979 % Double Excitation Contribution (+/-): 1.7704 % / 75.0317 % ||T1||/||T2|| : 0.5496 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 8 | | 0.217691 | | 1 3 | 3 1 | 10 | | 0.357886 | | 1 3 | 6 1 | 13 | | 0.196363 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 5 2 2 | 5 13 | (-) 185 | -0.195967 | | 1 1 3 1 | 6 3 1 2 | 13 11 | (-) 163 | 0.801822 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9462 Printed all single excitations greater than 0.096328 Printed all double excitations greater than 0.175274 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= 0.603813 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.243165 6.616864 2 0.603870 16.432139 Converged root to diff. -0.000057 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -459.648488386145914 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.6169 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6446 % Double Excitation Contribution (+/-): 0.1602 % / 1.1952 % ||T1||/||T2|| : 8.5310 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 8 | | 0.974723 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 6 3 1 2 | 13 11 | (-) 163 | -0.066500 | | 1 1 3 1 | 7 3 1 2 | 14 11 | (-) 164 | 0.024514 | | 1 1 3 1 | 2 4 1 2 | 9 12 | (-) 174 | -0.027749 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9777 Printed all single excitations greater than 0.198640 Printed all double excitations greater than 0.023284 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.4321 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3431 % Double Excitation Contribution (+/-): 0.3130 % / 1.3439 % ||T1||/||T2|| : 7.7041 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 2 1 | 9 | | 0.971711 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 5 2 2 | 5 13 | (+) 185 | 0.040192 | | 3 1 1 1 | 2 5 2 2 | 5 13 | (-) 185 | -0.065422 | | 3 1 1 1 | 3 5 2 2 | 6 13 | (-) 186 | 0.036159 | | 1 1 3 1 | 5 4 1 2 | 12 12 | (-) 177 | -0.028266 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9758 Printed all single excitations greater than 0.198336 Printed all double excitations greater than 0.025744 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.243165 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.243499 6.625954 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.243499 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.243499 6.625953 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 -460.008859096177559 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.6260 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6700 % Double Excitation Contribution (+/-): 0.1583 % / 1.1717 % ||T1||/||T2|| : 8.6132 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 8 | | 0.974922 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 6 3 1 2 | 13 11 | (-) 163 | -0.065238 | | 1 1 3 1 | 7 3 1 2 | 14 11 | (-) 164 | 0.024268 | | 1 1 3 1 | 2 4 1 2 | 9 12 | (-) 174 | -0.027556 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9778 Printed all single excitations greater than 0.198666 Printed all double excitations greater than 0.023065 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 409 Converging for 3 roots. Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 4 MULTIPLICITY 1 CC3 excitation energies with Omega= 0.851166 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.6959857690 18.9387361654 2 0.8441293388 22.9699277606 3 0.8477577723 23.0686624586 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -459.556372644125645 @@ 4 2 -459.408229074359724 @@ 4 3 -459.404600640860565 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 18.9387 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.6261 % Double Excitation Contribution : 99.3739 % ||T1||/||T2|| : 0.0794 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 6 | | -0.043732 | | 2 3 | 2 1 | 7 | | -0.034727 | | 3 2 | 1 1 | 3 | | -0.043732 | | 3 2 | 2 1 | 4 | | -0.034727 | +-----------------------------------------------------------------------------+ | 4 1 2 2 | 1 2 1 1 | 7 8 | 112 | 0.937766 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9411 Printed all single excitations greater than 0.015825 Printed all double excitations greater than 0.199373 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 22.9699 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.7091 % Double Excitation Contribution : 3.2909 % ||T1||/||T2|| : 5.4209 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 6 | | 0.695157 | | 3 2 | 1 1 | 3 | | -0.695157 | +-----------------------------------------------------------------------------+ | 1 2 3 1 | 4 1 1 1 | 11 1 | 11 | 0.038630 | | 1 2 3 1 | 8 1 1 1 | 15 1 | 15 | -0.038630 | | 3 1 1 2 | 1 1 1 1 | 1 7 | 91 | 0.038630 | | 3 1 1 2 | 1 6 1 1 | 1 12 | 166 | 0.038630 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9861 Printed all single excitations greater than 0.196682 Printed all double excitations greater than 0.036282 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 23.0687 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.6641 % Double Excitation Contribution : 3.3359 % ||T1||/||T2|| : 5.3830 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 6 | | 0.694480 | | 3 2 | 1 1 | 3 | | 0.694480 | +-----------------------------------------------------------------------------+ | 1 2 3 1 | 4 1 1 1 | 11 1 | 11 | -0.037061 | | 3 1 1 2 | 1 6 1 1 | 1 12 | 166 | 0.037061 | | 4 1 2 2 | 1 2 1 1 | 7 8 | 112 | 0.061156 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9854 Printed all single excitations greater than 0.196636 Printed all double excitations greater than 0.036529 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= 0.847758 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.696140 18.942921 2 0.844132 22.970006 3 0.847762 23.068774 Converged root to diff. -0.000004 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -459.404596546779032 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 18.9429 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.6272 % Double Excitation Contribution : 99.3728 % ||T1||/||T2|| : 0.0794 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 6 | | -0.043801 | | 2 3 | 2 1 | 7 | | -0.034724 | | 3 2 | 1 1 | 3 | | -0.043801 | | 3 2 | 2 1 | 4 | | -0.034724 | +-----------------------------------------------------------------------------+ | 4 1 2 2 | 1 2 1 1 | 7 8 | 112 | 0.937760 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9411 Printed all single excitations greater than 0.015840 Printed all double excitations greater than 0.199372 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 22.9700 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.7091 % Double Excitation Contribution : 3.2909 % ||T1||/||T2|| : 5.4209 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 6 | | 0.695157 | | 3 2 | 1 1 | 3 | | -0.695157 | +-----------------------------------------------------------------------------+ | 1 2 3 1 | 4 1 1 1 | 11 1 | 11 | 0.038630 | | 1 2 3 1 | 8 1 1 1 | 15 1 | 15 | -0.038630 | | 3 1 1 2 | 1 1 1 1 | 1 7 | 91 | 0.038630 | | 3 1 1 2 | 1 6 1 1 | 1 12 | 166 | 0.038630 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9861 Printed all single excitations greater than 0.196682 Printed all double excitations greater than 0.036282 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 23.0688 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.6634 % Double Excitation Contribution : 3.3366 % ||T1||/||T2|| : 5.3824 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 6 | | 0.694477 | | 3 2 | 1 1 | 3 | | 0.694477 | +-----------------------------------------------------------------------------+ | 1 2 3 1 | 4 1 1 1 | 11 1 | 11 | -0.037061 | | 3 1 1 2 | 1 6 1 1 | 1 12 | 166 | 0.037061 | | 4 1 2 2 | 1 2 1 1 | 7 8 | 112 | 0.061217 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9854 Printed all single excitations greater than 0.196635 Printed all double excitations greater than 0.036533 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= 0.844132 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.696302 18.947340 2 0.844135 22.970088 Converged root to diff. -0.000003 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -459.408223179224876 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 18.9473 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.6279 % Double Excitation Contribution : 99.3721 % ||T1||/||T2|| : 0.0795 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 6 | | -0.043821 | | 2 3 | 2 1 | 7 | | -0.034746 | | 3 2 | 1 1 | 3 | | -0.043821 | | 3 2 | 2 1 | 4 | | -0.034746 | +-----------------------------------------------------------------------------+ | 4 1 2 2 | 1 2 1 1 | 7 8 | 112 | 0.937688 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9410 Printed all single excitations greater than 0.015848 Printed all double excitations greater than 0.199371 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 22.9701 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.7091 % Double Excitation Contribution : 3.2909 % ||T1||/||T2|| : 5.4209 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 6 | | 0.695157 | | 3 2 | 1 1 | 3 | | -0.695157 | +-----------------------------------------------------------------------------+ | 1 2 3 1 | 4 1 1 1 | 11 1 | 11 | 0.038630 | | 1 2 3 1 | 8 1 1 1 | 15 1 | 15 | -0.038630 | | 3 1 1 2 | 1 1 1 1 | 1 7 | 91 | 0.038630 | | 3 1 1 2 | 1 6 1 1 | 1 12 | 166 | 0.038630 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9861 Printed all single excitations greater than 0.196682 Printed all double excitations greater than 0.036282 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.696302 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.702446 19.114516 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.702446 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.702208 19.108039 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.702208 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.702217 19.108291 Converged root to diff. -0.000009 for root 1 in 4 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -459.550141617720271 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 19.1083 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.6894 % Double Excitation Contribution : 99.3106 % ||T1||/||T2|| : 0.0833 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 6 | | -0.046584 | | 2 3 | 2 1 | 7 | | -0.035560 | | 3 2 | 1 1 | 3 | | -0.046584 | | 3 2 | 2 1 | 4 | | -0.035560 | +-----------------------------------------------------------------------------+ | 4 1 2 2 | 1 2 1 1 | 7 8 | 112 | 0.935789 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9395 Printed all single excitations greater than 0.016606 Printed all double excitations greater than 0.199309 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 810 Converging for 3 roots. Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 4 MULTIPLICITY 3 CC3 excitation energies with Omega= 0.849608 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.6398710854 17.4117779488 2 0.8084960725 22.0002972606 3 0.8469225950 23.0459361274 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -459.612487327776478 @@ 4 2 -459.443862340661326 @@ 4 3 -459.405435818191734 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 17.4118 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.2722 % Double Excitation Contribution (+/-): 0.3359 % / 98.3918 % ||T1||/||T2|| : 0.1135 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 6 | | 0.060516 | | 2 3 | 2 1 | 7 | | 0.051705 | | 3 2 | 1 1 | 3 | | -0.060516 | | 3 2 | 2 1 | 4 | | -0.051705 | +-----------------------------------------------------------------------------+ | 4 1 2 2 | 1 2 1 1 | 7 8 | (-) 112 | 0.934445 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9412 Printed all single excitations greater than 0.022558 Printed all double excitations greater than 0.198724 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 22.0003 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2674 % Double Excitation Contribution (+/-): 0.1026 % / 0.6300 % ||T1||/||T2|| : 11.6407 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 6 | | 0.703139 | | 3 2 | 1 1 | 3 | | 0.703139 | +-----------------------------------------------------------------------------+ | 1 2 3 1 | 8 1 1 1 | 15 1 | (-) 15 | -0.018503 | | 3 1 1 2 | 1 1 1 1 | 1 7 | (-) 91 | 0.018503 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9947 Printed all single excitations greater than 0.199266 Printed all double excitations greater than 0.017118 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 23.0459 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9510 % Double Excitation Contribution (+/-): 0.2119 % / 0.8371 % ||T1||/||T2|| : 9.7122 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 6 | | -0.702820 | | 3 2 | 1 1 | 3 | | 0.702820 | +-----------------------------------------------------------------------------+ | 4 1 2 2 | 1 2 1 1 | 7 8 | (-) 112 | 0.022051 | | 4 1 2 2 | 1 3 1 1 | 7 9 | (+) 127 | 0.029090 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9946 Printed all single excitations greater than 0.198948 Printed all double excitations greater than 0.020484 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= 0.846923 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.639996 17.415180 2 0.808498 22.000347 3 0.846925 23.045992 Converged root to diff. -0.000002 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -459.405433771796538 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 17.4152 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.2737 % Double Excitation Contribution (+/-): 0.3359 % / 98.3904 % ||T1||/||T2|| : 0.1136 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 6 | | 0.060579 | | 2 3 | 2 1 | 7 | | 0.051702 | | 3 2 | 1 1 | 3 | | -0.060579 | | 3 2 | 2 1 | 4 | | -0.051702 | +-----------------------------------------------------------------------------+ | 4 1 2 2 | 1 2 1 1 | 7 8 | (-) 112 | 0.934437 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9412 Printed all single excitations greater than 0.022572 Printed all double excitations greater than 0.198722 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 22.0003 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2674 % Double Excitation Contribution (+/-): 0.1026 % / 0.6300 % ||T1||/||T2|| : 11.6407 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 6 | | 0.703139 | | 3 2 | 1 1 | 3 | | 0.703139 | +-----------------------------------------------------------------------------+ | 1 2 3 1 | 8 1 1 1 | 15 1 | (-) 15 | -0.018503 | | 3 1 1 2 | 1 1 1 1 | 1 7 | (-) 91 | 0.018503 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9947 Printed all single excitations greater than 0.199266 Printed all double excitations greater than 0.017118 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 23.0460 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9509 % Double Excitation Contribution (+/-): 0.2119 % / 0.8372 % ||T1||/||T2|| : 9.7119 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 6 | | -0.702820 | | 3 2 | 1 1 | 3 | | 0.702820 | +-----------------------------------------------------------------------------+ | 4 1 2 2 | 1 2 1 1 | 7 8 | (-) 112 | 0.022066 | | 4 1 2 2 | 1 3 1 1 | 7 9 | (+) 127 | 0.029091 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9946 Printed all single excitations greater than 0.198948 Printed all double excitations greater than 0.020485 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= 0.808498 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.641756 17.463067 2 0.808523 22.001043 Converged root to diff. -0.000026 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -459.443834918079517 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 17.4631 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.3028 % Double Excitation Contribution (+/-): 0.3381 % / 98.3591 % ||T1||/||T2|| : 0.1149 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 6 | | 0.061495 | | 2 3 | 2 1 | 7 | | 0.052026 | | 3 2 | 1 1 | 3 | | -0.061495 | | 3 2 | 2 1 | 4 | | -0.052026 | +-----------------------------------------------------------------------------+ | 4 1 2 2 | 1 2 1 1 | 7 8 | (-) 112 | 0.933779 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9407 Printed all single excitations greater than 0.022828 Printed all double excitations greater than 0.198693 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 22.0010 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2674 % Double Excitation Contribution (+/-): 0.1026 % / 0.6300 % ||T1||/||T2|| : 11.6407 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 6 | | 0.703139 | | 3 2 | 1 1 | 3 | | 0.703139 | +-----------------------------------------------------------------------------+ | 1 2 3 1 | 8 1 1 1 | 15 1 | (-) 15 | -0.018503 | | 3 1 1 2 | 1 1 1 1 | 1 7 | (-) 91 | 0.018503 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9947 Printed all single excitations greater than 0.199266 Printed all double excitations greater than 0.017118 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.641756 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.648642 17.650449 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.648642 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.648382 17.643371 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.648382 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.648392 17.643638 Converged root to diff. -0.000010 for root 1 in 4 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -459.603966630360162 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 17.6436 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.4247 % Double Excitation Contribution (+/-): 0.3456 % / 98.2298 % ||T1||/||T2|| : 0.1202 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 6 | | 0.065333 | | 2 3 | 2 1 | 7 | | 0.053179 | | 3 2 | 1 1 | 3 | | -0.065333 | | 3 2 | 2 1 | 4 | | -0.053179 | +-----------------------------------------------------------------------------+ | 4 1 2 2 | 1 2 1 1 | 7 8 | (-) 112 | 0.931403 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9390 Printed all single excitations greater than 0.023872 Printed all double excitations greater than 0.198570 ******************************************************************************* ******************************************************************************* * * * * * SUMMARY OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* Total SCF energy: -460.0843991891 Total MP2 energy: -460.2330612759 Total CC2 energy: -460.2335349435 +=============================================================================+ | sym. | Exci. | CC2 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.4610371 | 12.54546 | 101185.949 | 97.65 | | ^1A1 | 2 | 0.8049525 | 21.90387 | 176666.644 | 97.15 | | ^1A1 | 3 | 0.8150663 | 22.17908 | 178886.373 | 92.05 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.3325563 | 9.04932 | 72987.678 | 99.56 | | ^3A1 | 2 | 0.6962950 | 18.94715 | 152819.088 | 99.51 | | ^3A1 | 3 | 0.7299742 | 19.86361 | 160210.816 | 99.29 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.2734692 | 7.44148 | 60019.559 | 97.14 | | ^1B1 | 2 | 0.6344469 | 17.26418 | 139245.002 | 96.70 | | ^1B1 | 3 | 0.8226800 | 22.38626 | 180557.382 | 97.86 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.2484779 | 6.76143 | 54534.605 | 99.25 | | ^3B1 | 2 | 0.6109135 | 16.62380 | 134080.015 | 99.02 | | ^3B1 | 3 | 0.7917022 | 21.54331 | 173758.557 | 99.43 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.2734692 | 7.44148 | 60019.559 | 97.14 | | ^1B2 | 2 | 0.6344469 | 17.26418 | 139245.002 | 96.70 | | ^1B2 | 3 | 0.8226800 | 22.38626 | 180557.382 | 97.86 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.2484779 | 6.76143 | 54534.605 | 99.25 | | ^3B2 | 2 | 0.6109135 | 16.62380 | 134080.015 | 99.02 | | ^3B2 | 3 | 0.7917022 | 21.54331 | 173758.557 | 99.43 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.8541733 | 23.24324 | 187469.362 | 98.52 | | ^1A2 | 2 | 0.8552396 | 23.27225 | 187703.404 | 98.49 | | ^1A2 | 3 | 0.9318039 | 25.35567 | 204507.308 | 98.40 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.8156611 | 22.19527 | 179016.917 | 99.63 | | ^3A2 | 2 | 0.8572104 | 23.32588 | 188135.931 | 99.56 | | ^3A2 | 3 | 0.8940550 | 24.32847 | 196222.381 | 99.62 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -459.7724978333 2 ^1A1 -459.4285824799 3 ^1A1 -459.4184686503 1 ^3A1 -459.9009786084 2 ^3A1 -459.5372399394 3 ^3A1 -459.5035607462 1 ^1B1 -459.9600657080 2 ^1B1 -459.5990880267 3 ^1B1 -459.4108549725 1 ^3B1 -459.9850569966 2 ^3B1 -459.6226214388 3 ^3B1 -459.4418326952 1 ^1B2 -459.9600657080 2 ^1B2 -459.5990880267 3 ^1B2 -459.4108549725 1 ^3B2 -459.9850569966 2 ^3B2 -459.6226214388 3 ^3B2 -459.4418326952 1 ^1A2 -459.3793616730 2 ^1A2 -459.3782953009 3 ^1A2 -459.3017310768 1 ^3A2 -459.4178738475 2 ^3A2 -459.3763245611 3 ^3A2 -459.3394799839 Total SCF energy: -460.0843991891 Total RSTAR energy: -460.2335349435 Total CCSD energy: -460.2498136670 +=============================================================================+ | sym. | Exci. | CCSD Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.4576984 | 12.45461 | 100453.195 | 96.11 | | ^1A1 | 2 | 0.7270851 | 19.78499 | 159576.723 | 66.95 | | ^1A1 | 3 | 0.7981314 | 21.71826 | 175169.599 | 95.04 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.3318301 | 9.02956 | 72828.292 | 99.36 | | ^3A1 | 2 | 0.6925577 | 18.84545 | 151998.850 | 99.04 | | ^3A1 | 3 | 0.7097416 | 19.31305 | 155770.279 | 97.62 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.2678177 | 7.28769 | 58779.186 | 94.79 | | ^1B1 | 2 | 0.6271956 | 17.06686 | 137653.518 | 94.60 | | ^1B1 | 3 | 0.8042891 | 21.88582 | 176521.043 | 63.87 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.2454424 | 6.67883 | 53868.377 | 98.83 | | ^3B1 | 2 | 0.6059351 | 16.48833 | 132987.388 | 98.62 | | ^3B1 | 3 | 0.7617654 | 20.72869 | 167188.169 | 60.16 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.2678177 | 7.28769 | 58779.186 | 94.79 | | ^1B2 | 2 | 0.6271956 | 17.06686 | 137653.518 | 94.60 | | ^1B2 | 3 | 0.8042891 | 21.88582 | 176521.043 | 63.87 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.2454424 | 6.67883 | 53868.377 | 98.83 | | ^3B2 | 2 | 0.6059351 | 16.48833 | 132987.388 | 98.62 | | ^3B2 | 3 | 0.7617654 | 20.72869 | 167188.169 | 60.16 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.7880261 | 21.44328 | 172951.739 | 3.93 | | ^1A2 | 2 | 0.8464412 | 23.03284 | 185772.365 | 96.91 | | ^1A2 | 3 | 0.8511661 | 23.16141 | 186809.361 | 95.34 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.7337177 | 19.96547 | 161032.415 | 5.18 | | ^3A2 | 2 | 0.8109274 | 22.06646 | 177977.983 | 99.32 | | ^3A2 | 3 | 0.8496077 | 23.11900 | 186467.339 | 98.98 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -459.7921152307 2 ^1A1 -459.5227286109 3 ^1A1 -459.4516822383 1 ^3A1 -459.9179835485 2 ^3A1 -459.5572559421 3 ^3A1 -459.5400720453 1 ^1B1 -459.9819959880 2 ^1B1 -459.6226180850 3 ^1B1 -459.4455246092 1 ^3B1 -460.0043712809 2 ^3B1 -459.6438785389 3 ^3B1 -459.4880483096 1 ^1B2 -459.9819959880 2 ^1B2 -459.6226180850 3 ^1B2 -459.4455246092 1 ^3B2 -460.0043712809 2 ^3B2 -459.6438785389 3 ^3B2 -459.4880483096 1 ^1A2 -459.4617875533 2 ^1A2 -459.4033724847 3 ^1A2 -459.3986475838 1 ^3A2 -459.5160959904 2 ^3A2 -459.4388862999 3 ^3A2 -459.4002059477 Total SCF energy: -460.0843991891 Total RSTAR energy: -460.2498136670 Total CC3 energy: -460.2523584131 +=============================================================================+ | sym. | Exci. | CC3 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.4553207 | 12.38991 | 99931.341 | 95.65 | | ^1A1 | 2 | 0.6938783 | 18.88139 | 152288.677 | 46.28 | | ^1A1 | 3 | 0.7943035 | 21.61410 | 174329.457 | 91.78 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.3315549 | 9.02207 | 72767.883 | 99.32 | | ^3A1 | 2 | 0.6905797 | 18.79163 | 151564.718 | 98.83 | | ^3A1 | 3 | 0.7073321 | 19.24748 | 155241.442 | 97.17 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.2650829 | 7.21327 | 58178.966 | 94.00 | | ^1B1 | 2 | 0.6245707 | 16.99543 | 137077.422 | 93.72 | | ^1B1 | 3 | 0.7606895 | 20.69941 | 166952.047 | 11.00 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.2434993 | 6.62595 | 53441.922 | 98.67 | | ^3B1 | 2 | 0.6038700 | 16.43214 | 132534.150 | 98.34 | | ^3B1 | 3 | 0.7090134 | 19.29324 | 155610.456 | 23.20 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.2650829 | 7.21327 | 58178.966 | 94.00 | | ^1B2 | 2 | 0.6245707 | 16.99543 | 137077.422 | 93.72 | | ^1B2 | 3 | 0.7606895 | 20.69941 | 166952.047 | 11.00 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.2434993 | 6.62595 | 53441.922 | 98.67 | | ^3B2 | 2 | 0.6038700 | 16.43214 | 132534.150 | 98.34 | | ^3B2 | 3 | 0.7090134 | 19.29324 | 155610.456 | 23.20 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.7022168 | 19.10829 | 154118.771 | 0.69 | | ^1A2 | 2 | 0.8441352 | 22.97009 | 185266.268 | 96.71 | | ^1A2 | 3 | 0.8477619 | 23.06877 | 186062.221 | 96.66 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.6483918 | 17.64364 | 142305.546 | 1.42 | | ^3A2 | 2 | 0.8085235 | 22.00104 | 177450.394 | 99.27 | | ^3A2 | 3 | 0.8469246 | 23.04599 | 185878.472 | 98.95 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -459.7970377180 2 ^1A1 -459.5584801412 3 ^1A1 -459.4580549563 1 ^3A1 -459.9208035408 2 ^3A1 -459.5617787391 3 ^3A1 -459.5450263538 1 ^1B1 -459.9872755376 2 ^1B1 -459.6277877157 3 ^1B1 -459.4916689105 1 ^3B1 -460.0088590962 2 ^3B1 -459.6484883861 3 ^3B1 -459.5433450006 1 ^1B2 -459.9872755376 2 ^1B2 -459.6277877157 3 ^1B2 -459.4916689105 1 ^3B2 -460.0088590962 2 ^3B2 -459.6484883861 3 ^3B2 -459.5433450006 1 ^1A2 -459.5501416177 2 ^1A2 -459.4082231792 3 ^1A2 -459.4045965468 1 ^3A2 -459.6039666304 2 ^3A2 -459.4438349181 3 ^3A2 -459.4054337718 1 a.u. = 27.21138 eV. 1 a.u. = 219474.62934 cm-1. ******************************************************************************* ******************************************************************************* * * * * * END OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* CPU and wall time for CC : 171.496 70.726 Date and time (Linux) : Thu Jan 16 08:11:06 2020 Host name : nazare094.cluster .-------------------------------------. | End of Coupled Cluster Section (CC) | `-------------------------------------' Total CPU time used in DALTON: 2 minutes 52 seconds Total wall time used in DALTON: 1 minute 11 seconds Date and time (Linux) : Thu Jan 16 08:11:06 2020 Host name : nazare094.cluster