************************************************************************ *************** 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 08:17:57 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 2) /home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis Compilation information ----------------------- Who compiled | blondel-a Host | jaws.cluster System | Linux-3.10.0-862.9.1.el7.x86_64 CMake generator | Unix Makefiles Processor | x86_64 64-bit integers | ON MPI | OFF Fortran compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/ifort Fortran compiler version | ifort (IFORT) 18.0.3 20180410 C compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/icc C compiler version | icc (ICC) 18.0.3 20180410 C++ compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/icpc C++ compiler version | icpc (ICC) 18.0.3 20180410 Static linking | ON Last Git revision | 9303ffee678b31bc7478a34c517e03bc6fdd0083 Git branch | master Configuration time | 2018-07-26 15:11:23.544354 Content of the .dal input file ---------------------------------- **DALTON INPUT .RUN WAVE FUNCTIONS **INTEGRALS .DIPLEN .DEROVL .DERHAM **WAVE FUNCTIONS .CC *CC INP .CC2 .CCSD .CC3 *CCEXCI .NCCEXCI 3 3 3 3 3 3 3 3 **END OF DALTON INPUT Content of the .mol file ---------------------------- BASIS cc-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 08:17:57 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 -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 : 0.027 0.007 .-----------------------------------. | --- 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 08:17:57 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 : 0.06 seconds Total wall time used in SIRIUS : 0.01 seconds Date and time (Linux) : Thu Jan 16 08:17:57 2020 Host name : nazare094.cluster NOTE: 1 informational messages have been issued. Check output, result, and error files for "INFO". .---------------------------------------. | End of Wave Function Section (SIRIUS) | `---------------------------------------' .------------------------------------------. | Starting in Coupled Cluster Section (CC) | `------------------------------------------' ******************************************************************************* ******************************************************************************* * * * * * START OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 52 Number of t2 amplitudes : 2653 Total number of amplitudes in ccsd : 2705 Iter. 1: Coupled cluster MP2 energy : -460.2416962292336962 Iter. 1: Coupled cluster CC2 energy : -460.2416923671202085 Iter. 2: Coupled cluster CC2 energy : -460.2421926141742006 Iter. 3: Coupled cluster CC2 energy : -460.2422247412940237 Iter. 4: Coupled cluster CC2 energy : -460.2422217064992083 Iter. 5: Coupled cluster CC2 energy : -460.2422217025425653 CC2 energy converged to within 0.10D-07 is -460.242221702543 Final 2-norm of the CC vector function: 4.60204670D-05 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -460.0843991891 Total MP2 energy: -460.2416962292 Total CC2 energy: -460.2422217025 +--------------------------------------------+ ! 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: 2705 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 33 Start vector guessed from diagonal ... selected element no. 34 Start vector guessed from diagonal ... selected element no.*** SYMMETRY CLASS NR. 1 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4608178145 12.5394906012 2 0.8045160256 21.8919946758 3 0.8145654548 22.1654535557 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -459.781403888042064 @@ 1 2 -459.437705676937469 @@ 1 3 -459.427656247707205 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.5395 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.6453 % Double Excitation Contribution : 2.3547 % ||T1||/||T2|| : 6.4395 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 33 | | 0.977105 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 5 4 | 34 25 | 586 | 0.041424 | | 1 1 1 1 | 1 1 5 5 | 33 33 | 561 | 0.056248 | | 1 1 1 1 | 3 1 5 5 | 35 33 | 628 | -0.043859 | | 2 1 2 1 | 2 1 2 4 | 45 25 | 1015 | 0.038107 | | 3 1 3 1 | 2 1 2 4 | 51 25 | 1300 | 0.038107 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9821 Printed all single excitations greater than 0.197631 Printed all double excitations greater than 0.030690 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 21.8920 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.1346 % Double Excitation Contribution : 2.8654 % ||T1||/||T2|| : 5.8223 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 5 | 34 | | 0.919844 | | 2 2 | 2 2 | 45 | | -0.216526 | | 3 3 | 2 2 | 51 | | -0.216527 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 2 5 4 | 34 26 | 587 | 0.042788 | | 1 1 1 1 | 2 1 5 5 | 34 33 | 594 | 0.076318 | | 1 1 1 1 | 6 1 5 5 | 38 33 | 736 | 0.038391 | | 2 1 2 1 | 2 2 2 4 | 45 26 | 1016 | 0.037161 | | 3 1 3 1 | 2 2 2 4 | 51 26 | 1301 | 0.037161 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9756 Printed all single excitations greater than 0.197114 Printed all double excitations greater than 0.033855 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 22.1655 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.0815 % Double Excitation Contribution : 7.9185 % ||T1||/||T2|| : 3.4101 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 4 | 25 | | -0.891472 | | 1 1 | 2 5 | 34 | | 0.243552 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 5 4 | 33 25 | 553 | -0.086856 | | 1 1 1 1 | 1 1 5 5 | 33 33 | 561 | 0.081870 | | 1 1 1 1 | 2 1 5 5 | 34 33 | 594 | -0.067018 | | 2 1 2 1 | 2 1 2 5 | 45 33 | 1023 | -0.060661 | | 3 1 3 1 | 2 1 2 5 | 51 33 | 1308 | -0.060661 | | 1 1 2 2 | 5 1 2 2 | 28 24 | 1780 | 0.064357 | | 4 1 3 2 | 1 1 2 2 | 33 24 | 1930 | -0.064357 | | 1 4 3 2 | 1 1 2 2 | 26 17 | 2281 | -0.064356 | | 1 1 3 3 | 5 1 2 2 | 30 26 | 2400 | -0.064356 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9469 Printed all single excitations greater than 0.191918 Printed all double excitations greater than 0.056280 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 5358 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 33 Start vector guessed from diagonal ... selected element no. 34 Start vector guessed from diagonal ... selected element no. 25 SYMMETRY CLASS NR. 1 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3324910294 9.0475411482 2 0.6959941815 18.9389650805 3 0.7301865361 19.8693863786 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -459.909730673111198 @@ 1 2 -459.546227521049673 @@ 1 3 -459.512035166446879 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.0475 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.5560 % Double Excitation Contribution (+/-): 0.1182 % / 0.3259 % ||T1||/||T2|| : 14.9736 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 33 | | 0.964370 | | 1 1 | 2 5 | 34 | | -0.203812 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 5 4 | 33 25 | (-) 553 | -0.017249 | | 1 1 1 1 | 2 1 5 4 | 34 25 | (-) 586 | 0.019763 | | 2 1 2 1 | 2 1 2 4 | 45 25 | (-) 1015 | 0.016929 | | 3 1 3 1 | 2 1 2 4 | 51 25 | (-) 1300 | 0.016929 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9863 Printed all single excitations greater than 0.199555 Printed all double excitations greater than 0.013327 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.9390 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.5105 % Double Excitation Contribution (+/-): 0.1202 % / 0.3693 % ||T1||/||T2|| : 14.2578 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 5 | 34 | | 0.949160 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 5 4 | 34 25 | (+) 586 | 0.014293 | | 1 1 1 1 | 1 2 5 4 | 33 26 | (-) 554 | -0.019840 | | 1 1 1 1 | 2 2 5 4 | 34 26 | (-) 587 | 0.016381 | | 2 1 2 1 | 2 2 2 4 | 45 26 | (-) 1016 | 0.016789 | | 3 1 3 1 | 2 2 2 4 | 51 26 | (-) 1301 | 0.016789 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9499 Printed all single excitations greater than 0.199510 Printed all double excitations greater than 0.013993 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.8694 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2805 % Double Excitation Contribution (+/-): 0.0926 % / 0.6269 % ||T1||/||T2|| : 11.7471 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 4 | 25 | | 0.691684 | | 2 2 | 1 2 | 44 | | 0.424451 | | 3 3 | 1 2 | 50 | | 0.424451 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 5 4 | 33 25 | (-) 553 | 0.019941 | | 1 1 1 1 | 2 1 5 5 | 34 33 | (-) 594 | 0.025068 | | 2 1 2 1 | 2 1 2 5 | 45 33 | (-) 1023 | 0.020218 | | 3 1 3 1 | 2 1 2 5 | 51 33 | (-) 1308 | 0.020218 | | 1 1 2 2 | 5 1 2 2 | 28 24 | (-) 1780 | -0.019999 | | 4 1 3 2 | 1 1 2 2 | 33 24 | (-) 1930 | 0.019999 | | 1 4 3 2 | 1 1 2 2 | 26 17 | (-) 2281 | -0.019999 | | 1 1 3 3 | 5 1 2 2 | 30 26 | (-) 2400 | 0.019999 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9177 Printed all single excitations greater than 0.199279 Printed all double excitations greater than 0.016964 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 2310 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 24 Start vector guessed from diagonal ... selected element no. 25 Start vector guessed from diagonal ... selected element no. 26 SYMMETRY CLASS NR. 2 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2731304963 7.4322588731 2 0.6339309271 17.2501380195 3 0.8225152139 22.3817775037 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -459.969091206286180 @@ 2 2 -459.608290775457590 @@ 2 3 -459.419706488651855 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.4323 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.1352 % Double Excitation Contribution : 2.8648 % ||T1||/||T2|| : 5.8229 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 2 | 24 | | 0.974913 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 6 3 5 | 8 38 | 1229 | 0.085973 | | 1 1 2 1 | 4 6 1 5 | 19 38 | 1240 | 0.039149 | | 1 1 2 1 | 2 6 2 5 | 25 38 | 1246 | 0.034686 | | 4 1 3 1 | 1 5 2 5 | 33 37 | 1221 | 0.042364 | | 2 2 1 2 | 1 1 4 2 | 10 44 | 1429 | -0.034059 | | 2 3 1 3 | 3 3 2 2 | 6 52 | 1689 | 0.034059 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9822 Printed all single excitations greater than 0.197114 Printed all double excitations greater than 0.033851 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.2501 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.6948 % Double Excitation Contribution : 3.3052 % ||T1||/||T2|| : 5.4088 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 2 2 | 25 | | 0.971654 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 6 3 5 | 8 38 | 1229 | 0.039367 | | 2 1 1 1 | 2 8 2 5 | 5 40 | 1292 | 0.050360 | | 2 1 1 1 | 2 8 4 5 | 11 40 | 1298 | 0.038054 | | 1 1 2 1 | 5 7 1 5 | 20 39 | 1274 | -0.041890 | | 1 1 2 1 | 4 7 2 5 | 27 39 | 1281 | 0.083245 | | 1 1 2 1 | 5 7 2 5 | 28 39 | 1282 | -0.049378 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9802 Printed all single excitations greater than 0.196667 Printed all double excitations greater than 0.036360 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 22.3818 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8536 % Double Excitation Contribution : 2.1464 % ||T1||/||T2|| : 6.7521 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 3 2 | 26 | | 0.984660 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 6 3 5 | 8 38 | 1229 | -0.032808 | | 2 2 1 2 | 2 1 2 1 | 5 41 | 1325 | 0.031955 | | 2 2 1 2 | 3 1 4 2 | 12 44 | 1431 | -0.033399 | | 1 2 2 2 | 1 1 2 1 | 24 41 | 1344 | 0.031327 | | 1 2 2 2 | 2 1 2 1 | 25 41 | 1345 | 0.036049 | | 1 2 2 2 | 8 1 2 1 | 31 41 | 1351 | 0.030714 | | 2 3 1 3 | 2 3 3 2 | 8 52 | 1691 | 0.033399 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9885 Printed all single excitations greater than 0.197842 Printed all double excitations greater than 0.029301 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 4587 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 24 Start vector guessed from diagonal ... selected element no. 25 Start vector guessed from diagonal ... selected element no. 26 SYMMETRY CLASS NR. 2 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2482379934 6.7548994142 2 0.6104092336 16.6100801806 3 0.7916204264 21.5410875720 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -459.993983709133886 @@ 2 2 -459.631812468948056 @@ 2 3 -459.450601276112764 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.7549 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2509 % Double Excitation Contribution (+/-): 0.1697 % / 0.5794 % ||T1||/||T2|| : 11.5108 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 2 | 24 | | 0.978978 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 6 3 5 | 8 38 | (-) 1229 | -0.036877 | | 1 1 2 1 | 4 6 1 5 | 19 38 | (-) 1240 | -0.023106 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9799 Printed all single excitations greater than 0.199250 Printed all double excitations greater than 0.017310 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.6101 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0152 % Double Excitation Contribution (+/-): 0.2781 % / 0.7067 % ||T1||/||T2|| : 10.0273 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 2 2 | 25 | | 0.975724 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 6 3 5 | 8 38 | (-) 1229 | -0.021376 | | 2 1 1 1 | 2 8 2 5 | 5 40 | (-) 1292 | -0.020720 | | 1 1 2 1 | 4 7 2 5 | 27 39 | (+) 1281 | 0.035669 | | 1 1 2 1 | 4 7 2 5 | 27 39 | (-) 1281 | -0.038988 | | 1 1 2 1 | 5 7 2 5 | 28 39 | (-) 1282 | 0.024760 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9779 Printed all single excitations greater than 0.199013 Printed all double excitations greater than 0.019847 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 21.5411 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4283 % Double Excitation Contribution (+/-): 0.1375 % / 0.4342 % ||T1||/||T2|| : 13.1883 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 3 2 | 26 | | 0.978916 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 6 3 5 | 8 38 | (-) 1229 | 0.018941 | | 2 2 1 2 | 2 1 2 1 | 5 41 | (-) 1325 | -0.015418 | | 2 2 1 2 | 3 1 4 2 | 12 44 | (-) 1431 | -0.015916 | | 2 3 1 3 | 2 3 3 2 | 8 52 | (-) 1691 | 0.015916 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9795 Printed all single excitations greater than 0.199428 Printed all double excitations greater than 0.015122 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 2310 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 26 Start vector guessed from diagonal ... selected element no. 27 Start vector guessed from diagonal ... selected element no. 28 SYMMETRY CLASS NR. 3 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2731304963 7.4322588731 2 0.6339309271 17.2501380195 3 0.8225152139 22.3817775037 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -459.969091206286180 @@ 3 2 -459.608290775457590 @@ 3 3 -459.419706488651855 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.4323 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.1352 % Double Excitation Contribution : 2.8648 % ||T1||/||T2|| : 5.8229 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 2 | 26 | | 0.974913 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 7 2 2 4 | 32 26 | 857 | 0.034059 | | 3 2 1 2 | 2 1 2 1 | 5 41 | 1325 | 0.042364 | | 3 2 1 2 | 1 1 5 1 | 13 41 | 1333 | 0.085973 | | 1 2 3 2 | 7 1 1 1 | 24 41 | 1344 | 0.034686 | | 1 2 3 2 | 5 1 2 1 | 30 41 | 1350 | 0.039149 | | 3 3 1 3 | 3 1 5 1 | 15 47 | 1533 | 0.034059 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9822 Printed all single excitations greater than 0.197114 Printed all double excitations greater than 0.033851 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.2501 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.6948 % Double Excitation Contribution : 3.3052 % ||T1||/||T2|| : 5.4088 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 2 2 | 27 | | 0.971654 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 1 1 5 1 | 13 41 | 1333 | 0.039367 | | 3 2 1 2 | 1 3 4 1 | 10 43 | 1396 | 0.038054 | | 4 2 2 2 | 1 3 1 1 | 16 43 | 1402 | 0.050360 | | 1 2 3 2 | 8 2 1 1 | 25 42 | 1378 | -0.041890 | | 1 2 3 2 | 7 2 2 1 | 32 42 | 1385 | 0.083245 | | 1 2 3 2 | 8 2 2 1 | 33 42 | 1386 | -0.049378 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9802 Printed all single excitations greater than 0.196667 Printed all double excitations greater than 0.036360 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 22.3818 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8536 % Double Excitation Contribution : 2.1464 % ||T1||/||T2|| : 6.7521 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 3 2 | 28 | | 0.984660 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 3 1 4 | 1 27 | 859 | 0.033399 | | 3 2 1 2 | 1 1 5 1 | 13 41 | 1333 | -0.032808 | | 3 2 1 2 | 1 1 4 2 | 10 44 | 1429 | 0.031955 | | 3 2 1 2 | 2 2 1 2 | 2 45 | 1454 | 0.031327 | | 3 2 1 2 | 3 2 1 2 | 3 45 | 1455 | 0.036049 | | 1 2 3 2 | 5 1 2 2 | 30 44 | 1449 | 0.030714 | | 4 3 2 3 | 1 1 2 1 | 17 47 | 1535 | 0.033399 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9885 Printed all single excitations greater than 0.197842 Printed all double excitations greater than 0.029301 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 4587 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 26 Start vector guessed from diagonal ... selected element no. 27 Start vector guessed from diagonal ... selected element no. 28 SYMMETRY CLASS NR. 3 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2482379934 6.7548994142 2 0.6104092336 16.6100801806 3 0.7916204264 21.5410875720 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -459.993983709133886 @@ 3 2 -459.631812468948056 @@ 3 3 -459.450601276112764 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.7549 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2509 % Double Excitation Contribution (+/-): 0.1697 % / 0.5794 % ||T1||/||T2|| : 11.5108 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 2 | 26 | | 0.978978 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 1 1 5 1 | 13 41 | (-) 1333 | -0.036877 | | 1 2 3 2 | 5 1 2 1 | 30 41 | (-) 1350 | -0.023106 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9799 Printed all single excitations greater than 0.199250 Printed all double excitations greater than 0.017310 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.6101 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0152 % Double Excitation Contribution (+/-): 0.2781 % / 0.7067 % ||T1||/||T2|| : 10.0273 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 2 2 | 27 | | 0.975724 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 1 1 5 1 | 13 41 | (-) 1333 | -0.021376 | | 4 2 2 2 | 1 3 1 1 | 16 43 | (-) 1402 | -0.020720 | | 1 2 3 2 | 7 2 2 1 | 32 42 | (+) 1385 | 0.035669 | | 1 2 3 2 | 7 2 2 1 | 32 42 | (-) 1385 | -0.038988 | | 1 2 3 2 | 8 2 2 1 | 33 42 | (-) 1386 | 0.024760 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9779 Printed all single excitations greater than 0.199013 Printed all double excitations greater than 0.019847 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 21.5411 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4283 % Double Excitation Contribution (+/-): 0.1375 % / 0.4342 % ||T1||/||T2|| : 13.1883 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 3 2 | 28 | | 0.978916 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 3 1 4 | 1 27 | (-) 859 | 0.015916 | | 3 2 1 2 | 1 1 5 1 | 13 41 | (-) 1333 | 0.018941 | | 3 2 1 2 | 1 1 4 2 | 10 44 | (-) 1429 | -0.015418 | | 4 3 2 3 | 1 1 2 1 | 17 47 | (-) 1535 | 0.015916 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9795 Printed all single excitations greater than 0.199428 Printed all double excitations greater than 0.015122 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1990 Converging for 3 roots. Start vector guessed from diagonal ... selected element no.866 Start vector guessed from diagonal ... selected element no. 15 Start vector guessed from diagonal ... selected element no. 9 SYMMETRY CLASS NR. 4 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.8544967555 23.2520395199 2 0.8554989055 23.2793094083 3 0.9312722464 25.3412068998 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -459.387724947049492 @@ 4 2 -459.386722797060031 @@ 4 3 -459.310949456181220 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 23.2520 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5181 % Double Excitation Contribution : 1.4819 % ||T1||/||T2|| : 8.1535 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 2 | 15 | | 0.701237 | | 3 2 | 1 2 | 9 | | -0.701237 | +-----------------------------------------------------------------------------+ | 1 2 3 1 | 3 1 2 4 | 28 10 | 325 | 0.030103 | | 1 2 3 1 | 8 1 2 4 | 33 10 | 330 | -0.030103 | | 3 1 1 2 | 1 2 4 1 | 10 17 | 538 | 0.030103 | | 3 1 1 2 | 1 7 4 2 | 10 30 | 967 | 0.030103 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9935 Printed all single excitations greater than 0.198513 Printed all double excitations greater than 0.024347 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 23.2793 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4870 % Double Excitation Contribution : 1.5130 % ||T1||/||T2|| : 8.0681 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 2 | 15 | | 0.701222 | | 3 2 | 1 2 | 9 | | 0.701222 | +-----------------------------------------------------------------------------+ | 1 2 3 1 | 3 1 2 4 | 28 10 | 325 | -0.030105 | | 3 1 1 2 | 1 7 4 2 | 10 30 | 967 | 0.030105 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9926 Printed all single excitations greater than 0.198481 Printed all double excitations greater than 0.024601 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 25.3412 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3969 % Double Excitation Contribution : 1.6031 % ||T1||/||T2|| : 7.8345 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 2 2 | 16 | | 0.700388 | | 3 2 | 2 2 | 10 | | -0.700388 | +-----------------------------------------------------------------------------+ | 1 2 3 1 | 3 2 2 4 | 28 11 | 358 | 0.031696 | | 1 2 3 1 | 8 2 2 4 | 33 11 | 363 | -0.031696 | | 3 1 1 2 | 2 2 4 1 | 11 17 | 539 | 0.031696 | | 3 1 1 2 | 2 7 4 2 | 11 30 | 968 | 0.031696 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9925 Printed all single excitations greater than 0.198390 Printed all double excitations greater than 0.025323 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 3963 Converging for 3 roots. Start vector guessed from diagonal ... selected element no.*** Start vector guessed from diagonal ... selected element no. 15 Start vector guessed from diagonal ... selected element no. 9 SYMMETRY CLASS NR. 4 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.8160918944 22.2069900892 2 0.8574970749 23.3336823647 3 0.8935793575 24.3155312195 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -459.426129808139478 @@ 4 2 -459.384724627616720 @@ 4 3 -459.348642345023677 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 22.2070 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.6246 % Double Excitation Contribution (+/-): 0.0912 % / 0.2842 % ||T1||/||T2|| : 16.2915 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 2 | 15 | | 0.703872 | | 3 2 | 1 2 | 9 | | 0.703872 | +-----------------------------------------------------------------------------+ | 1 2 3 1 | 8 1 2 4 | 33 10 | (-) 330 | -0.014012 | | 3 1 1 2 | 1 2 4 1 | 10 17 | (-) 538 | 0.014012 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9956 Printed all single excitations greater than 0.199624 Printed all double excitations greater than 0.012253 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 23.3337 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.5575 % Double Excitation Contribution (+/-): 0.0860 % / 0.3566 % ||T1||/||T2|| : 14.9992 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 2 | 15 | | -0.704925 | | 3 2 | 1 2 | 9 | | 0.704925 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 4 4 | 10 10 | (-) 307 | -0.010248 | | 3 2 1 1 | 1 1 5 4 | 13 10 | (-) 310 | 0.003999 | | 3 2 1 1 | 2 1 5 4 | 14 10 | (-) 311 | -0.010105 | | 3 2 1 1 | 1 2 5 4 | 13 11 | (-) 343 | -0.004627 | | 3 2 1 1 | 1 1 4 5 | 10 13 | (-) 406 | 0.003999 | | 3 2 1 1 | 2 1 4 5 | 11 13 | (+) 407 | -0.005513 | | 3 2 1 1 | 2 1 4 5 | 11 13 | (-) 407 | -0.004627 | | 3 2 1 1 | 1 1 5 5 | 13 13 | (-) 409 | -0.002904 | | 3 2 1 1 | 2 1 5 5 | 14 13 | (-) 410 | 0.002869 | | 3 2 1 1 | 1 2 4 5 | 10 14 | (+) 439 | -0.005513 | | 3 2 1 1 | 1 2 4 5 | 10 14 | (-) 439 | -0.010105 | | 3 2 1 1 | 1 2 5 5 | 13 14 | (-) 442 | 0.002869 | | 1 2 3 1 | 7 1 1 4 | 24 10 | (-) 321 | -0.006498 | | 1 2 3 1 | 8 1 1 4 | 25 10 | (-) 322 | 0.007122 | | 1 2 3 1 | 3 1 2 4 | 28 10 | (-) 325 | 0.008920 | | 1 2 3 1 | 4 1 2 4 | 29 10 | (-) 326 | -0.005986 | | 1 2 3 1 | 8 1 2 4 | 33 10 | (+) 330 | 0.006120 | | 1 2 3 1 | 8 1 2 4 | 33 10 | (-) 330 | -0.008920 | | 1 2 3 1 | 3 1 2 5 | 28 13 | (-) 424 | -0.002672 | | 1 2 3 1 | 4 1 2 5 | 29 13 | (-) 425 | 0.002968 | | 1 2 3 1 | 8 1 2 5 | 33 13 | (-) 429 | 0.002672 | | 1 2 3 1 | 7 2 1 5 | 24 14 | (-) 453 | -0.004570 | | 1 2 3 1 | 1 2 2 5 | 26 14 | (-) 455 | -0.006349 | | 1 2 3 1 | 2 2 2 5 | 27 14 | (-) 456 | -0.005477 | | 1 2 3 1 | 3 2 2 5 | 28 14 | (-) 457 | -0.002914 | | 1 2 3 1 | 4 2 2 5 | 29 14 | (-) 458 | -0.002666 | | 1 2 3 1 | 8 2 2 5 | 33 14 | (-) 462 | 0.002914 | | 3 1 1 2 | 1 2 4 1 | 10 17 | (+) 538 | -0.006120 | | 3 1 1 2 | 1 2 4 1 | 10 17 | (-) 538 | -0.008920 | | 3 1 1 2 | 1 2 5 1 | 13 17 | (-) 541 | 0.002672 | | 3 1 1 2 | 2 2 5 1 | 14 17 | (-) 542 | 0.002914 | | 3 1 1 2 | 1 3 4 2 | 10 26 | (-) 835 | -0.006498 | | 3 1 1 2 | 2 3 5 2 | 14 26 | (-) 839 | -0.004570 | | 3 1 1 2 | 1 4 4 2 | 10 27 | (-) 868 | 0.007122 | | 3 1 1 2 | 2 5 5 2 | 14 28 | (-) 905 | -0.006349 | | 3 1 1 2 | 2 6 5 2 | 14 29 | (-) 938 | -0.005477 | | 3 1 1 2 | 1 7 4 2 | 10 30 | (-) 967 | -0.008920 | | 3 1 1 2 | 1 7 5 2 | 13 30 | (-) 970 | 0.002672 | | 3 1 1 2 | 2 7 5 2 | 14 30 | (-) 971 | 0.002914 | | 3 1 1 2 | 1 8 4 2 | 10 31 | (-) 1000 | -0.005986 | | 3 1 1 2 | 1 8 5 2 | 13 31 | (-) 1003 | 0.002968 | | 3 1 1 2 | 2 8 5 2 | 14 31 | (-) 1004 | -0.002666 | | 1 1 3 2 | 7 2 1 1 | 24 17 | (-) 552 | -0.002803 | | 1 1 3 2 | 1 2 2 1 | 26 17 | (-) 554 | -0.005607 | | 1 1 3 2 | 2 2 2 1 | 27 17 | (-) 555 | -0.005598 | | 1 1 3 2 | 3 2 2 1 | 28 17 | (-) 556 | -0.006262 | | 1 1 3 2 | 8 2 2 1 | 33 17 | (-) 561 | 0.011461 | | 1 1 3 2 | 7 3 1 2 | 24 26 | (-) 849 | -0.011635 | | 1 1 3 2 | 8 3 1 2 | 25 26 | (-) 850 | 0.005180 | | 1 1 3 2 | 2 3 2 2 | 27 26 | (-) 852 | -0.003467 | | 1 1 3 2 | 3 3 2 2 | 28 26 | (-) 853 | 0.002803 | | 1 1 3 2 | 4 3 2 2 | 29 26 | (-) 854 | -0.004099 | | 1 1 3 2 | 8 3 2 2 | 33 26 | (-) 858 | -0.002803 | | 1 1 3 2 | 7 4 1 2 | 24 27 | (+) 882 | 0.006882 | | 1 1 3 2 | 7 4 1 2 | 24 27 | (-) 882 | 0.005180 | | 1 1 3 2 | 8 4 1 2 | 25 27 | (-) 883 | 0.003009 | | 1 1 3 2 | 1 4 2 2 | 26 27 | (-) 884 | 0.003983 | | 1 1 3 2 | 2 4 2 2 | 27 27 | (-) 885 | 0.006921 | | 1 1 3 2 | 4 4 2 2 | 29 27 | (-) 887 | 0.004390 | | 1 1 3 2 | 7 5 1 2 | 24 28 | (+) 915 | 0.002884 | | 1 1 3 2 | 8 5 1 2 | 25 28 | (+) 916 | -0.004264 | | 1 1 3 2 | 8 5 1 2 | 25 28 | (-) 916 | 0.003983 | | 1 1 3 2 | 2 5 2 2 | 27 28 | (-) 918 | 0.003694 | | 1 1 3 2 | 3 5 2 2 | 28 28 | (-) 919 | 0.005607 | | 1 1 3 2 | 8 5 2 2 | 33 28 | (-) 924 | -0.005607 | | 1 1 3 2 | 7 6 1 2 | 24 29 | (+) 948 | 0.007521 | | 1 1 3 2 | 7 6 1 2 | 24 29 | (-) 948 | -0.003467 | | 1 1 3 2 | 8 6 1 2 | 25 29 | (+) 949 | -0.005135 | | 1 1 3 2 | 8 6 1 2 | 25 29 | (-) 949 | 0.006921 | | 1 1 3 2 | 1 6 2 2 | 26 29 | (-) 950 | 0.003694 | | 1 1 3 2 | 2 6 2 2 | 27 29 | (-) 951 | 0.003766 | | 1 1 3 2 | 3 6 2 2 | 28 29 | (-) 952 | 0.005598 | | 1 1 3 2 | 8 6 2 2 | 33 29 | (-) 957 | -0.005598 | | 1 1 3 2 | 7 7 1 2 | 24 30 | (-) 981 | -0.002803 | | 1 1 3 2 | 1 7 2 2 | 26 30 | (-) 983 | -0.005607 | | 1 1 3 2 | 2 7 2 2 | 27 30 | (-) 984 | -0.005598 | | 1 1 3 2 | 3 7 2 2 | 28 30 | (-) 985 | -0.011461 | | 1 1 3 2 | 8 7 2 2 | 33 30 | (-) 990 | 0.006262 | | 1 1 3 2 | 7 8 1 2 | 24 31 | (-) 1014 | -0.004099 | | 1 1 3 2 | 8 8 1 2 | 25 31 | (+) 1015 | -0.004052 | | 1 1 3 2 | 8 8 1 2 | 25 31 | (-) 1015 | 0.004390 | | 1 1 3 2 | 1 8 2 2 | 26 31 | (+) 1016 | -0.004246 | | 1 1 3 2 | 2 8 2 2 | 27 31 | (+) 1017 | -0.004491 | | 1 1 3 2 | 4 8 2 2 | 29 31 | (-) 1019 | -0.003830 | | 4 1 1 1 | 1 5 2 2 | 2 13 | (-) 1295 | 0.009030 | | 4 1 1 1 | 1 8 3 2 | 3 16 | (-) 1347 | -0.003459 | | 4 1 1 1 | 1 3 1 4 | 1 27 | (+) 1532 | 0.003045 | | 4 1 1 1 | 1 3 2 4 | 2 27 | (+) 1533 | 0.004931 | | 4 1 1 1 | 1 3 3 4 | 3 27 | (+) 1534 | 0.006120 | | 4 1 1 1 | 1 3 3 4 | 3 27 | (-) 1534 | 0.009030 | | 4 1 1 1 | 1 4 1 4 | 1 28 | (-) 1549 | -0.010718 | | 3 1 2 1 | 2 3 1 4 | 7 27 | (+) 1538 | 0.002919 | | 3 1 2 1 | 2 3 1 4 | 7 27 | (-) 1538 | -0.004796 | | 3 1 2 1 | 1 3 2 4 | 9 27 | (+) 1540 | -0.004252 | | 3 1 2 1 | 1 3 2 4 | 9 27 | (-) 1540 | 0.004043 | | 3 1 2 1 | 3 3 2 4 | 11 27 | (-) 1542 | -0.003459 | | 3 1 2 1 | 3 6 1 4 | 8 30 | (+) 1590 | 0.003852 | | 3 1 2 1 | 2 6 2 4 | 10 30 | (+) 1592 | 0.004290 | | 3 1 2 1 | 3 6 2 4 | 11 30 | (+) 1593 | 0.003765 | | 3 1 2 1 | 1 7 2 4 | 9 31 | (-) 1608 | 0.004916 | | 3 1 2 1 | 1 1 2 5 | 9 33 | (-) 1642 | -0.003631 | | 3 1 2 1 | 2 1 2 5 | 10 33 | (+) 1643 | -0.003960 | | 3 1 2 1 | 2 1 2 5 | 10 33 | (-) 1643 | 0.003661 | | 3 1 2 1 | 2 2 2 5 | 10 34 | (-) 1660 | 0.004125 | | 2 1 3 1 | 2 4 1 2 | 13 12 | (-) 1289 | -0.009030 | | 2 1 3 1 | 3 7 1 2 | 14 15 | (-) 1341 | 0.003459 | | 2 1 3 1 | 2 2 2 4 | 16 26 | (-) 1530 | -0.003626 | | 2 1 3 1 | 3 2 2 4 | 17 26 | (+) 1531 | 0.004069 | | 2 1 3 1 | 3 5 2 4 | 17 29 | (-) 1582 | 0.002976 | | 2 1 3 1 | 2 6 1 4 | 13 30 | (+) 1595 | 0.004493 | | 4 2 1 2 | 1 2 5 2 | 5 45 | (-) 1842 | 0.003626 | | 3 2 2 2 | 1 2 1 2 | 6 45 | (+) 1843 | -0.004069 | | 3 2 2 2 | 2 2 1 2 | 7 45 | (+) 1844 | -0.003045 | | 3 2 2 2 | 3 2 1 2 | 8 45 | (+) 1845 | -0.004931 | | 3 2 2 2 | 1 2 2 2 | 9 45 | (+) 1846 | 0.006120 | | 3 2 2 2 | 1 2 2 2 | 9 45 | (-) 1846 | 0.009030 | | 2 2 3 2 | 2 2 1 2 | 13 45 | (+) 1850 | -0.002919 | | 2 2 3 2 | 2 2 1 2 | 13 45 | (-) 1850 | 0.004796 | | 2 2 3 2 | 1 2 2 2 | 15 45 | (+) 1852 | 0.004252 | | 2 2 3 2 | 1 2 2 2 | 15 45 | (-) 1852 | -0.004043 | | 2 2 3 2 | 3 2 2 2 | 17 45 | (-) 1854 | -0.003459 | | 2 2 3 2 | 2 3 1 2 | 13 46 | (-) 1867 | 0.010718 | | 4 3 1 3 | 1 3 2 1 | 2 49 | (+) 1907 | -0.004493 | | 3 3 2 3 | 1 2 1 1 | 6 48 | (-) 1894 | -0.002976 | | 3 3 2 3 | 1 3 2 1 | 9 49 | (-) 1914 | -0.004916 | | 3 3 2 3 | 2 3 2 2 | 10 52 | (-) 1966 | -0.004125 | | 2 3 3 3 | 3 2 1 1 | 14 48 | (+) 1902 | -0.003852 | | 2 3 3 3 | 2 2 2 1 | 16 48 | (+) 1904 | -0.004290 | | 2 3 3 3 | 3 2 2 1 | 17 48 | (+) 1905 | -0.003765 | | 2 3 3 3 | 1 2 2 2 | 15 51 | (-) 1954 | 0.003631 | | 2 3 3 3 | 2 2 2 2 | 16 51 | (+) 1955 | 0.003960 | | 2 3 3 3 | 2 2 2 2 | 16 51 | (-) 1955 | -0.003661 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9989 Printed all single excitations greater than 0.199557 Printed all double excitations greater than 0.002661 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 24.3155 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.6188 % Double Excitation Contribution (+/-): 0.0878 % / 0.2934 % ||T1||/||T2|| : 16.1652 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 2 2 | 16 | | 0.701178 | | 3 2 | 2 2 | 10 | | 0.701178 | +-----------------------------------------------------------------------------+ | 1 2 3 1 | 8 2 2 4 | 33 11 | (-) 363 | -0.015083 | | 3 1 1 2 | 2 2 4 1 | 11 17 | (-) 539 | 0.015083 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9918 Printed all single excitations greater than 0.199618 Printed all double excitations greater than 0.012349 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 52 Number of t2 amplitudes : 2653 Total number of amplitudes in ccsd : 2705 Iter. 1: Coupled cluster RSTAR energy : -460.2422217025425653 Iter. 1: Coupled cluster CCSD energy : -460.2542243456725259 Iter. 2: Coupled cluster CCSD energy : -460.2573943114536519 Iter. 3: Coupled cluster CCSD energy : -460.2575581940319580 Iter. 4: Coupled cluster CCSD energy : -460.2575687780382054 Iter. 5: Coupled cluster CCSD energy : -460.2575609935165062 Iter. 6: Coupled cluster CCSD energy : -460.2575613804087311 Iter. 7: Coupled cluster CCSD energy : -460.2575614059208533 Iter. 8: Coupled cluster CCSD energy : -460.2575613577250238 Iter. 9: Coupled cluster CCSD energy : -460.2575613596375774 CCSD energy converged to within 0.10D-07 is -460.257561359638 Final 2-norm of the CC vector function: 2.99202354D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -460.0843991891 Total RSTAR energy: -460.2422217025 Total CCSD energy: -460.2575613596 +--------------------------------------------+ ! 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: 2705 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 0.4575689739 12.4510851508 2 0.7277868282 19.8040870058 3 0.7978317260 21.7101056308 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -459.799992385758742 @@ 1 2 -459.529774531413580 @@ 1 3 -459.459729633647157 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.4511 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.1334 % Double Excitation Contribution : 3.8666 % ||T1||/||T2|| : 4.9862 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 33 | | 0.968092 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 5 4 | 34 25 | 586 | 0.049474 | | 1 1 1 1 | 1 1 5 5 | 33 33 | 561 | 0.087861 | | 1 1 1 1 | 3 1 5 5 | 35 33 | 628 | -0.058646 | | 2 1 2 1 | 2 1 2 4 | 45 25 | 1015 | 0.042635 | | 3 1 3 1 | 2 1 2 4 | 51 25 | 1300 | 0.042635 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9770 Printed all single excitations greater than 0.196095 Printed all double excitations greater than 0.039327 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.8041 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 67.3571 % Double Excitation Contribution : 32.6429 % ||T1||/||T2|| : 1.4365 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 4 | 25 | | -0.776366 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 5 5 | 33 33 | 561 | 0.173242 | | 1 1 1 1 | 2 1 5 5 | 34 33 | 594 | -0.175007 | | 1 1 2 2 | 1 1 2 2 | 24 24 | 1678 | -0.238810 | | 1 1 2 2 | 2 1 2 2 | 25 24 | 1702 | 0.141805 | | 1 1 3 3 | 1 1 2 2 | 26 26 | 2290 | -0.238806 | | 1 1 3 3 | 2 1 2 2 | 27 26 | 2316 | 0.141803 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9042 Printed all single excitations greater than 0.164143 Printed all double excitations greater than 0.114268 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 21.7101 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.0757 % Double Excitation Contribution : 4.9243 % ||T1||/||T2|| : 4.3940 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 5 | 34 | | 0.926212 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 2 5 4 | 34 26 | 587 | 0.049670 | | 1 1 1 1 | 2 1 5 5 | 34 33 | 594 | 0.092385 | | 1 1 1 1 | 6 1 5 5 | 38 33 | 736 | 0.062562 | | 2 1 2 1 | 2 2 2 4 | 45 26 | 1016 | 0.044546 | | 3 1 3 1 | 2 2 2 4 | 51 26 | 1301 | 0.044546 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9364 Printed all single excitations greater than 0.195014 Printed all double excitations greater than 0.044382 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 5358 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 0.3317358726 9.0269922869 2 0.6923198522 18.8389814932 3 0.7099269530 19.3180950792 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -459.925825486989424 @@ 1 2 -459.565241507483279 @@ 1 3 -459.547634406632596 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.0270 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3656 % Double Excitation Contribution (+/-): 0.1211 % / 0.5134 % ||T1||/||T2|| : 12.5148 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 33 | | 0.963416 | | 1 1 | 2 5 | 34 | | -0.205643 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 5 4 | 33 25 | (-) 553 | -0.020904 | | 1 1 1 1 | 2 1 5 4 | 34 25 | (-) 586 | 0.025576 | | 2 1 2 1 | 2 1 2 4 | 45 25 | (-) 1015 | 0.020201 | | 3 1 3 1 | 2 1 2 4 | 51 25 | (-) 1300 | 0.020201 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9861 Printed all single excitations greater than 0.199365 Printed all double excitations greater than 0.015930 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.8390 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0553 % Double Excitation Contribution (+/-): 0.1142 % / 0.8305 % ||T1||/||T2|| : 10.2396 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 4 | 25 | | 0.328395 | | 1 1 | 2 5 | 34 | | 0.895928 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 2 5 4 | 33 26 | (-) 554 | -0.028904 | | 1 1 1 1 | 2 2 5 4 | 34 26 | (-) 587 | 0.021210 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9549 Printed all single excitations greater than 0.199053 Printed all double excitations greater than 0.019439 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.3181 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.6162 % Double Excitation Contribution (+/-): 0.1307 % / 2.2531 % ||T1||/||T2|| : 6.3992 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 4 | 25 | | 0.759250 | | 1 1 | 2 5 | 34 | | -0.373741 | | 2 2 | 1 2 | 44 | | 0.273363 | | 3 3 | 1 2 | 50 | | 0.273363 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 5 4 | 33 25 | (-) 553 | 0.038022 | | 1 1 1 1 | 2 1 5 5 | 34 33 | (-) 594 | 0.051229 | | 2 1 2 1 | 2 1 2 5 | 45 33 | (-) 1023 | 0.037614 | | 3 1 3 1 | 2 1 2 5 | 51 33 | (-) 1308 | 0.037614 | | 1 2 2 1 | 1 2 2 5 | 24 14 | (-) 1668 | -0.033806 | | 1 1 2 2 | 5 1 2 2 | 28 24 | (-) 1780 | -0.042286 | | 4 1 3 2 | 1 1 2 2 | 33 24 | (-) 1930 | 0.042286 | | 1 3 3 1 | 1 2 2 5 | 26 14 | (-) 2278 | -0.033806 | | 1 4 3 2 | 1 1 2 2 | 26 17 | (-) 2281 | -0.042286 | | 1 1 3 3 | 5 1 2 2 | 30 26 | (-) 2400 | 0.042286 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9391 Printed all single excitations greater than 0.197602 Printed all double excitations greater than 0.030879 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 2310 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 0.2675477722 7.2803452240 2 0.6268260610 17.0568047796 3 0.8046216662 21.8948693014 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -459.990013587432202 @@ 2 2 -459.630735298604009 @@ 2 3 -459.452939693484041 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.2803 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.8166 % Double Excitation Contribution : 5.1834 % ||T1||/||T2|| : 4.2770 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 2 | 24 | | 0.962146 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 6 3 5 | 8 38 | 1229 | 0.135545 | | 2 1 1 1 | 3 6 3 5 | 9 38 | 1230 | -0.045917 | | 4 1 3 1 | 1 5 2 5 | 33 37 | 1221 | 0.067298 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9751 Printed all single excitations greater than 0.194748 Printed all double excitations greater than 0.045534 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.0568 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.6298 % Double Excitation Contribution : 5.3702 % ||T1||/||T2|| : 4.1978 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 2 2 | 25 | | 0.959691 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 8 2 5 | 5 40 | 1292 | 0.056279 | | 1 1 2 1 | 4 7 1 5 | 19 39 | 1273 | 0.046570 | | 1 1 2 1 | 5 7 1 5 | 20 39 | 1274 | -0.056368 | | 1 1 2 1 | 4 7 2 5 | 27 39 | 1281 | 0.115388 | | 1 1 2 1 | 5 7 2 5 | 28 39 | 1282 | -0.070149 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9735 Printed all single excitations greater than 0.194556 Printed all double excitations greater than 0.046347 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 21.8949 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 65.9181 % Double Excitation Contribution : 34.0819 % ||T1||/||T2|| : 1.3907 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 3 2 | 26 | | 0.793355 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 6 3 5 | 8 38 | 1229 | -0.511748 | | 1 1 2 1 | 4 7 2 5 | 27 39 | 1281 | 0.135906 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9538 Printed all single excitations greater than 0.162380 Printed all double excitations greater than 0.116759 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 4587 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 0.2452196982 6.6727674238 2 0.6055299822 16.4773089962 3 0.7628202209 20.7573941135 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -460.012341661428820 @@ 2 2 -459.652031377442199 @@ 2 3 -459.494741138755785 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.6728 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8353 % Double Excitation Contribution (+/-): 0.1463 % / 1.0184 % ||T1||/||T2|| : 9.2118 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 2 | 24 | | 0.976182 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 6 3 5 | 8 38 | (-) 1229 | -0.057353 | | 2 1 1 1 | 3 6 3 5 | 9 38 | (-) 1230 | 0.022222 | | 1 1 2 1 | 4 6 1 5 | 19 38 | (-) 1240 | -0.026163 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9785 Printed all single excitations greater than 0.198832 Printed all double excitations greater than 0.021585 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.4773 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6303 % Double Excitation Contribution (+/-): 0.2415 % / 1.1282 % ||T1||/||T2|| : 8.4857 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 2 2 | 25 | | 0.973076 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 4 7 1 5 | 19 39 | (-) 1273 | -0.026491 | | 1 1 2 1 | 4 7 2 5 | 27 39 | (+) 1281 | 0.032683 | | 1 1 2 1 | 4 7 2 5 | 27 39 | (-) 1281 | -0.056946 | | 1 1 2 1 | 5 7 2 5 | 28 39 | (-) 1282 | 0.032797 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9762 Printed all single excitations greater than 0.198626 Printed all double excitations greater than 0.023407 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 20.7574 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 62.4144 % Double Excitation Contribution (+/-): 0.8648 % / 36.7208 % ||T1||/||T2|| : 1.2886 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 3 2 | 26 | | 0.734827 | | 1 2 | 6 2 | 29 | | 0.166778 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 6 3 5 | 8 38 | (-) 1229 | 0.550536 | | 1 1 2 1 | 4 7 2 5 | 27 39 | (-) 1281 | -0.140337 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9437 Printed all single excitations greater than 0.158006 Printed all double excitations greater than 0.122614 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 2310 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 0.2675477722 7.2803452240 2 0.6268260610 17.0568047796 3 0.8046216662 21.8948693014 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -459.990013587432202 @@ 3 2 -459.630735298604009 @@ 3 3 -459.452939693484041 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.2803 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.8166 % Double Excitation Contribution : 5.1834 % ||T1||/||T2|| : 4.2770 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 2 | 26 | | 0.962146 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 2 1 2 1 | 5 41 | 1325 | 0.067298 | | 3 2 1 2 | 1 1 5 1 | 13 41 | 1333 | 0.135545 | | 3 2 1 2 | 2 1 5 1 | 14 41 | 1334 | -0.045917 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9751 Printed all single excitations greater than 0.194748 Printed all double excitations greater than 0.045534 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.0568 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.6298 % Double Excitation Contribution : 5.3702 % ||T1||/||T2|| : 4.1978 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 2 2 | 27 | | 0.959691 | +-----------------------------------------------------------------------------+ | 4 2 2 2 | 1 3 1 1 | 16 43 | 1402 | 0.056279 | | 1 2 3 2 | 7 2 1 1 | 24 42 | 1377 | 0.046570 | | 1 2 3 2 | 8 2 1 1 | 25 42 | 1378 | -0.056368 | | 1 2 3 2 | 7 2 2 1 | 32 42 | 1385 | 0.115388 | | 1 2 3 2 | 8 2 2 1 | 33 42 | 1386 | -0.070149 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9735 Printed all single excitations greater than 0.194556 Printed all double excitations greater than 0.046347 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 21.8949 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 65.9181 % Double Excitation Contribution : 34.0819 % ||T1||/||T2|| : 1.3907 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 3 2 | 28 | | 0.793355 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 1 1 5 1 | 13 41 | 1333 | -0.511748 | | 1 2 3 2 | 7 2 2 1 | 32 42 | 1385 | 0.135906 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9538 Printed all single excitations greater than 0.162380 Printed all double excitations greater than 0.116759 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 4587 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 0.2452196982 6.6727674238 2 0.6055299822 16.4773089962 3 0.7628202209 20.7573941135 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -460.012341661428820 @@ 3 2 -459.652031377442199 @@ 3 3 -459.494741138755785 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.6728 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8353 % Double Excitation Contribution (+/-): 0.1463 % / 1.0184 % ||T1||/||T2|| : 9.2118 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 2 | 26 | | 0.976182 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 1 1 5 1 | 13 41 | (-) 1333 | -0.057353 | | 3 2 1 2 | 2 1 5 1 | 14 41 | (-) 1334 | 0.022222 | | 1 2 3 2 | 5 1 2 1 | 30 41 | (-) 1350 | -0.026163 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9785 Printed all single excitations greater than 0.198832 Printed all double excitations greater than 0.021585 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.4773 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6303 % Double Excitation Contribution (+/-): 0.2415 % / 1.1282 % ||T1||/||T2|| : 8.4857 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 2 2 | 27 | | 0.973076 | +-----------------------------------------------------------------------------+ | 1 2 3 2 | 7 2 1 1 | 24 42 | (-) 1377 | -0.026491 | | 1 2 3 2 | 7 2 2 1 | 32 42 | (+) 1385 | 0.032683 | | 1 2 3 2 | 7 2 2 1 | 32 42 | (-) 1385 | -0.056946 | | 1 2 3 2 | 8 2 2 1 | 33 42 | (-) 1386 | 0.032797 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9762 Printed all single excitations greater than 0.198626 Printed all double excitations greater than 0.023407 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 20.7574 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 62.4144 % Double Excitation Contribution (+/-): 0.8648 % / 36.7208 % ||T1||/||T2|| : 1.2886 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 3 2 | 28 | | 0.734827 | | 1 3 | 6 2 | 31 | | 0.166778 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 1 1 5 1 | 13 41 | (-) 1333 | 0.550536 | | 1 2 3 2 | 7 2 2 1 | 32 42 | (-) 1385 | -0.140337 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9437 Printed all single excitations greater than 0.158006 Printed all double excitations greater than 0.122614 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1990 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 0.7897067386 21.4890134781 2 0.8466464843 23.0384227753 3 0.8513227479 23.1656703808 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -459.467854621004165 @@ 4 2 -459.410914875299227 @@ 4 3 -459.406238611700587 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 21.4890 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 4.0953 % Double Excitation Contribution : 95.9047 % ||T1||/||T2|| : 0.2066 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 2 | 15 | | -0.132856 | | 2 3 | 2 2 | 16 | | -0.052948 | | 3 2 | 1 2 | 9 | | -0.132856 | | 3 2 | 2 2 | 10 | | -0.052948 | +-----------------------------------------------------------------------------+ | 1 1 3 2 | 7 3 1 2 | 24 26 | 849 | 0.901454 | | 1 1 3 2 | 8 3 1 2 | 25 26 | 850 | -0.203997 | | 1 1 3 2 | 7 4 1 2 | 24 27 | 882 | -0.203997 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9679 Printed all single excitations greater than 0.040474 Printed all double excitations greater than 0.195862 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 23.0384 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9199 % Double Excitation Contribution : 3.0801 % ||T1||/||T2|| : 5.6095 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 2 | 15 | | 0.695857 | | 3 2 | 1 2 | 9 | | -0.695857 | +-----------------------------------------------------------------------------+ | 1 2 3 1 | 3 1 2 4 | 28 10 | 325 | 0.037913 | | 1 2 3 1 | 8 1 2 4 | 33 10 | 330 | -0.037913 | | 3 1 1 2 | 1 2 4 1 | 10 17 | 538 | 0.037913 | | 3 1 1 2 | 1 7 4 2 | 10 30 | 967 | 0.037913 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9870 Printed all single excitations greater than 0.196896 Printed all double excitations greater than 0.035101 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 23.1657 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.2836 % Double Excitation Contribution : 4.7164 % ||T1||/||T2|| : 4.4947 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 2 | 15 | | 0.688892 | | 3 2 | 1 2 | 9 | | 0.688892 | +-----------------------------------------------------------------------------+ | 1 1 3 2 | 7 3 1 2 | 24 26 | 849 | 0.137288 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9839 Printed all single excitations greater than 0.195227 Printed all double excitations greater than 0.043435 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 3963 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 0.7354949845 20.0138366084 2 0.8112086408 22.0741099982 3 0.8497861753 23.1238581132 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -459.522066375114321 @@ 4 2 -459.446352718876994 @@ 4 3 -459.407775184310083 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 20.0138 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 5.2946 % Double Excitation Contribution (+/-): 0.4370 % / 94.2684 % ||T1||/||T2|| : 0.2364 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 2 | 15 | | 0.143652 | | 2 3 | 2 2 | 16 | | 0.076047 | | 3 2 | 1 2 | 9 | | -0.143652 | | 3 2 | 2 2 | 10 | | -0.076047 | +-----------------------------------------------------------------------------+ | 1 1 3 2 | 7 3 1 2 | 24 26 | (-) 849 | 0.894867 | | 1 1 3 2 | 8 3 1 2 | 25 26 | (-) 850 | -0.200276 | | 1 1 3 2 | 7 4 1 2 | 24 27 | (-) 882 | -0.200276 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9664 Printed all single excitations greater than 0.046020 Printed all double excitations greater than 0.194633 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 22.0741 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3256 % Double Excitation Contribution (+/-): 0.0998 % / 0.5746 % ||T1||/||T2|| : 12.1359 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 2 | 15 | | 0.703252 | | 3 2 | 1 2 | 9 | | 0.703252 | +-----------------------------------------------------------------------------+ | 1 2 3 1 | 8 1 2 4 | 33 10 | (-) 330 | -0.018147 | | 3 1 1 2 | 1 2 4 1 | 10 17 | (-) 538 | 0.018147 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9949 Printed all single excitations greater than 0.199324 Printed all double excitations greater than 0.016424 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 23.1239 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9798 % Double Excitation Contribution (+/-): 0.1458 % / 0.8744 % ||T1||/||T2|| : 9.8500 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 2 | 15 | | -0.702620 | | 3 2 | 1 2 | 9 | | 0.702620 | +-----------------------------------------------------------------------------+ | 1 1 3 2 | 7 3 1 2 | 24 26 | (-) 849 | 0.037461 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9944 Printed all single excitations greater than 0.198977 Printed all double excitations greater than 0.020201 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 52 Number of t2 amplitudes : 2653 Total number of amplitudes in ccsd : 2705 Iter. 1: Coupled cluster RSTAR energy : -460.2575613596375774 Iter. 1: Coupled cluster CC3 energy : -460.2600762168673327 Iter. 2: Coupled cluster CC3 energy : -460.2602617859491829 Iter. 3: Coupled cluster CC3 energy : -460.2603301239238363 Iter. 4: Coupled cluster CC3 energy : -460.2603313995516601 Iter. 5: Coupled cluster CC3 energy : -460.2603294295631144 Iter. 6: Coupled cluster CC3 energy : -460.2603290386280719 Iter. 7: Coupled cluster CC3 energy : -460.2603289267132141 Iter. 8: Coupled cluster CC3 energy : -460.2603289351309854 CC3 energy converged to within 0.10D-07 is -460.260328935131 Final 2-norm of the CC vector function: 4.42163281D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -460.0843991891 Total RSTAR energy: -460.2575613596 Total CC3 energy: -460.2603289351 +--------------------------------------------+ ! 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: 2705 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= 0.797832 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4548136678 12.3761094597 2 0.6913529765 18.8126714672 3 0.7940182073 21.6063345081 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -459.805515267285784 @@ 1 2 -459.568975958670421 @@ 1 3 -459.466310727847485 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.3761 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.5854 % Double Excitation Contribution : 4.4146 % ||T1||/||T2|| : 4.6532 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 33 | | 0.965299 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 5 4 | 34 25 | 586 | 0.052284 | | 1 1 1 1 | 1 1 5 5 | 33 33 | 561 | 0.100541 | | 1 1 1 1 | 3 1 5 5 | 35 33 | 628 | -0.061735 | | 2 1 2 1 | 2 1 2 4 | 45 25 | 1015 | 0.044805 | | 3 1 3 1 | 2 1 2 4 | 51 25 | 1300 | 0.044805 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9759 Printed all single excitations greater than 0.195536 Printed all double excitations greater than 0.042022 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.8127 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 44.7275 % Double Excitation Contribution : 55.2725 % ||T1||/||T2|| : 0.8996 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 4 | 25 | | -0.629229 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 5 5 | 33 33 | 561 | 0.213773 | | 1 1 1 1 | 2 1 5 5 | 34 33 | 594 | -0.172594 | | 1 1 2 2 | 1 1 2 2 | 24 24 | 1678 | -0.387909 | | 1 1 2 2 | 2 1 2 2 | 25 24 | 1702 | 0.184497 | | 1 1 3 3 | 1 1 2 2 | 26 26 | 2290 | -0.387901 | | 1 1 3 3 | 2 1 2 2 | 27 26 | 2316 | 0.184494 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9168 Printed all single excitations greater than 0.133757 Printed all double excitations greater than 0.148691 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 21.6063 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.5652 % Double Excitation Contribution : 8.4348 % ||T1||/||T2|| : 3.2948 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 5 | 34 | | 0.906740 | | 2 2 | 2 2 | 45 | | -0.198125 | | 3 3 | 2 2 | 51 | | -0.198129 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 5 5 | 34 33 | 594 | 0.145420 | | 1 1 2 2 | 1 1 2 2 | 24 24 | 1678 | -0.096079 | | 1 1 3 3 | 1 1 2 2 | 26 26 | 2290 | -0.096023 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9697 Printed all single excitations greater than 0.191379 Printed all double excitations greater than 0.058086 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= 0.794018 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.454818 12.376235 2 0.691427 18.814684 3 0.794027 21.606566 Converged root to diff. -0.000009 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 3 -459.466302214086511 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.3762 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.5857 % Double Excitation Contribution : 4.4143 % ||T1||/||T2|| : 4.6533 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 33 | | 0.965301 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 5 4 | 34 25 | 586 | 0.052283 | | 1 1 1 1 | 1 1 5 5 | 33 33 | 561 | 0.100533 | | 1 1 1 1 | 3 1 5 5 | 35 33 | 628 | -0.061735 | | 2 1 2 1 | 2 1 2 4 | 45 25 | 1015 | 0.044805 | | 3 1 3 1 | 2 1 2 4 | 51 25 | 1300 | 0.044805 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9759 Printed all single excitations greater than 0.195536 Printed all double excitations greater than 0.042020 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.8147 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 44.7453 % Double Excitation Contribution : 55.2547 % ||T1||/||T2|| : 0.8999 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 4 | 25 | | -0.629353 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 5 5 | 33 33 | 561 | 0.213727 | | 1 1 1 1 | 2 1 5 5 | 34 33 | 594 | -0.172607 | | 1 1 2 2 | 1 1 2 2 | 24 24 | 1678 | -0.387803 | | 1 1 2 2 | 2 1 2 2 | 25 24 | 1702 | 0.184503 | | 1 1 3 3 | 1 1 2 2 | 26 26 | 2290 | -0.387795 | | 1 1 3 3 | 2 1 2 2 | 27 26 | 2316 | 0.184500 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9167 Printed all single excitations greater than 0.133784 Printed all double excitations greater than 0.148667 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 21.6066 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.5641 % Double Excitation Contribution : 8.4359 % ||T1||/||T2|| : 3.2946 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 5 | 34 | | 0.906748 | | 2 2 | 2 2 | 45 | | -0.198118 | | 3 3 | 2 2 | 51 | | -0.198122 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 5 5 | 34 33 | 594 | 0.145399 | | 1 1 2 2 | 1 1 2 2 | 24 24 | 1678 | -0.096111 | | 1 1 3 3 | 1 1 2 2 | 26 26 | 2290 | -0.096054 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9697 Printed all single excitations greater than 0.191378 Printed all double excitations greater than 0.058089 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= 0.691427 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.454969 12.380323 2 0.693510 18.871357 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= 0.693510 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.454966 12.380258 2 0.693469 18.870263 Converged root to diff. 0.000040 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -459.566859496291102 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.3803 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.6089 % Double Excitation Contribution : 4.3911 % ||T1||/||T2|| : 4.6662 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 33 | | 0.965424 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 5 4 | 34 25 | 586 | 0.052171 | | 1 1 1 1 | 1 1 5 5 | 33 33 | 561 | 0.100040 | | 1 1 1 1 | 3 1 5 5 | 35 33 | 628 | -0.061646 | | 2 1 2 1 | 2 1 2 4 | 45 25 | 1015 | 0.044722 | | 3 1 3 1 | 2 1 2 4 | 51 25 | 1300 | 0.044722 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9760 Printed all single excitations greater than 0.195560 Printed all double excitations greater than 0.041910 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.8703 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 45.8881 % Double Excitation Contribution : 54.1119 % ||T1||/||T2|| : 0.9209 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 4 | 25 | | -0.637494 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 5 5 | 33 33 | 561 | 0.212541 | | 1 1 1 1 | 2 1 5 5 | 34 33 | 594 | -0.173648 | | 1 1 2 2 | 1 1 2 2 | 24 24 | 1678 | -0.380610 | | 1 1 2 2 | 2 1 2 2 | 25 24 | 1702 | 0.183470 | | 1 1 3 3 | 1 1 2 2 | 26 26 | 2290 | -0.380604 | | 1 1 3 3 | 2 1 2 2 | 27 26 | 2316 | 0.183467 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9158 Printed all single excitations greater than 0.135481 Printed all double excitations greater than 0.147122 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.454966 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.455283 12.388883 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.455283 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.455283 12.388875 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 -459.805046138483760 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.3889 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.6565 % Double Excitation Contribution : 4.3435 % ||T1||/||T2|| : 4.6929 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 33 | | 0.965674 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 5 4 | 34 25 | 586 | 0.051960 | | 1 1 1 1 | 1 1 5 5 | 33 33 | 561 | 0.098866 | | 1 1 1 1 | 3 1 5 5 | 35 33 | 628 | -0.061452 | | 2 1 2 1 | 2 1 2 4 | 45 25 | 1015 | 0.044566 | | 3 1 3 1 | 2 1 2 4 | 51 25 | 1300 | 0.044566 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9761 Printed all single excitations greater than 0.195608 Printed all double excitations greater than 0.041682 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 5358 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= 0.709927 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3313459752 9.0163826370 2 0.6904543063 18.7882174071 3 0.7075545490 19.2535386833 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -459.928982959952862 @@ 1 2 -459.569874628870082 @@ 1 3 -459.552774386094541 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.0164 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3119 % Double Excitation Contribution (+/-): 0.1279 % / 0.5602 % ||T1||/||T2|| : 12.0138 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 33 | | 0.963415 | | 1 1 | 2 5 | 34 | | -0.204776 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 5 4 | 33 25 | (-) 553 | -0.023019 | | 1 1 1 1 | 2 1 5 4 | 34 25 | (-) 586 | 0.027120 | | 2 1 2 1 | 2 1 2 4 | 45 25 | (-) 1015 | 0.020971 | | 3 1 3 1 | 2 1 2 4 | 51 25 | (-) 1300 | 0.020971 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9860 Printed all single excitations greater than 0.199311 Printed all double excitations greater than 0.016590 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.7882 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8478 % Double Excitation Contribution (+/-): 0.1227 % / 1.0294 % ||T1||/||T2|| : 9.2625 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 4 | 25 | | 0.374724 | | 1 1 | 2 5 | 34 | | 0.872728 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 2 5 4 | 33 26 | (-) 554 | -0.031481 | | 1 1 1 1 | 2 2 5 4 | 34 26 | (-) 587 | 0.022218 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9506 Printed all single excitations greater than 0.198844 Printed all double excitations greater than 0.021468 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.2535 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.1494 % Double Excitation Contribution (+/-): 0.1564 % / 2.6941 % ||T1||/||T2|| : 5.8379 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 4 | 25 | | 0.743425 | | 1 1 | 2 5 | 34 | | -0.415927 | | 2 2 | 1 2 | 44 | | 0.263129 | | 3 3 | 1 2 | 50 | | 0.263129 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 5 4 | 33 25 | (-) 553 | 0.043785 | | 1 1 1 1 | 2 1 5 5 | 34 33 | (-) 594 | 0.058881 | | 2 1 2 1 | 2 1 2 5 | 45 33 | (-) 1023 | 0.040578 | | 3 1 3 1 | 2 1 2 5 | 51 33 | (-) 1308 | 0.040578 | | 1 2 2 1 | 1 2 2 5 | 24 14 | (-) 1668 | -0.035251 | | 1 1 2 2 | 5 1 2 2 | 28 24 | (-) 1780 | -0.045682 | | 4 1 3 2 | 1 1 2 2 | 33 24 | (-) 1930 | 0.045682 | | 1 3 3 1 | 1 2 2 5 | 26 14 | (-) 2278 | -0.035251 | | 1 4 3 2 | 1 1 2 2 | 26 17 | (-) 2281 | -0.045682 | | 1 1 3 3 | 5 1 2 2 | 30 26 | (-) 2400 | 0.045682 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9400 Printed all single excitations greater than 0.197129 Printed all double excitations greater than 0.033767 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= 0.707555 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.331346 9.016392 2 0.690455 18.788248 3 0.707552 19.253482 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 -459.552776451404270 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.0164 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3119 % Double Excitation Contribution (+/-): 0.1279 % / 0.5602 % ||T1||/||T2|| : 12.0138 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 33 | | 0.963415 | | 1 1 | 2 5 | 34 | | -0.204776 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 5 4 | 33 25 | (-) 553 | -0.023019 | | 1 1 1 1 | 2 1 5 4 | 34 25 | (-) 586 | 0.027120 | | 2 1 2 1 | 2 1 2 4 | 45 25 | (-) 1015 | 0.020971 | | 3 1 3 1 | 2 1 2 4 | 51 25 | (-) 1300 | 0.020971 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9860 Printed all single excitations greater than 0.199311 Printed all double excitations greater than 0.016590 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.7882 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8478 % Double Excitation Contribution (+/-): 0.1227 % / 1.0294 % ||T1||/||T2|| : 9.2624 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 4 | 25 | | 0.374735 | | 1 1 | 2 5 | 34 | | 0.872722 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 2 5 4 | 33 26 | (-) 554 | -0.031481 | | 1 1 1 1 | 2 2 5 4 | 34 26 | (-) 587 | 0.022218 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9506 Printed all single excitations greater than 0.198844 Printed all double excitations greater than 0.021468 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.2535 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.1494 % Double Excitation Contribution (+/-): 0.1564 % / 2.6941 % ||T1||/||T2|| : 5.8379 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 4 | 25 | | 0.743427 | | 1 1 | 2 5 | 34 | | -0.415924 | | 2 2 | 1 2 | 44 | | 0.263129 | | 3 3 | 1 2 | 50 | | 0.263129 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 5 4 | 33 25 | (-) 553 | 0.043785 | | 1 1 1 1 | 2 1 5 5 | 34 33 | (-) 594 | 0.058881 | | 2 1 2 1 | 2 1 2 5 | 45 33 | (-) 1023 | 0.040578 | | 3 1 3 1 | 2 1 2 5 | 51 33 | (-) 1308 | 0.040578 | | 1 2 2 1 | 1 2 2 5 | 24 14 | (-) 1668 | -0.035251 | | 1 1 2 2 | 5 1 2 2 | 28 24 | (-) 1780 | -0.045682 | | 4 1 3 2 | 1 1 2 2 | 33 24 | (-) 1930 | 0.045682 | | 1 3 3 1 | 1 2 2 5 | 26 14 | (-) 2278 | -0.035251 | | 1 4 3 2 | 1 1 2 2 | 26 17 | (-) 2281 | -0.045682 | | 1 1 3 3 | 5 1 2 2 | 30 26 | (-) 2400 | 0.045682 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9400 Printed all single excitations greater than 0.197129 Printed all double excitations greater than 0.033767 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= 0.690455 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.331349 9.016462 2 0.690463 18.788465 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 -459.569865516308084 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.0165 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3119 % Double Excitation Contribution (+/-): 0.1279 % / 0.5602 % ||T1||/||T2|| : 12.0138 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 33 | | 0.963415 | | 1 1 | 2 5 | 34 | | -0.204779 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 5 4 | 33 25 | (-) 553 | -0.023019 | | 1 1 1 1 | 2 1 5 4 | 34 25 | (-) 586 | 0.027120 | | 2 1 2 1 | 2 1 2 4 | 45 25 | (-) 1015 | 0.020971 | | 3 1 3 1 | 2 1 2 4 | 51 25 | (-) 1300 | 0.020971 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9860 Printed all single excitations greater than 0.199311 Printed all double excitations greater than 0.016590 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.7885 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8478 % Double Excitation Contribution (+/-): 0.1227 % / 1.0294 % ||T1||/||T2|| : 9.2624 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 4 | 25 | | 0.374736 | | 1 1 | 2 5 | 34 | | 0.872720 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 2 5 4 | 33 26 | (-) 554 | -0.031481 | | 1 1 1 1 | 2 2 5 4 | 34 26 | (-) 587 | 0.022218 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9506 Printed all single excitations greater than 0.198844 Printed all double excitations greater than 0.021468 Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.331349 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.331539 9.021644 Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.331539 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.331539 9.021644 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 -459.928789626238142 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.0216 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3185 % Double Excitation Contribution (+/-): 0.1271 % / 0.5544 % ||T1||/||T2|| : 12.0721 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 33 | | 0.963411 | | 1 1 | 2 5 | 34 | | -0.204903 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 5 4 | 33 25 | (-) 553 | -0.022725 | | 1 1 1 1 | 2 1 5 4 | 34 25 | (-) 586 | 0.026935 | | 2 1 2 1 | 2 1 2 4 | 45 25 | (-) 1015 | 0.020887 | | 3 1 3 1 | 2 1 2 4 | 51 25 | (-) 1300 | 0.020887 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9860 Printed all single excitations greater than 0.199317 Printed all double excitations greater than 0.016511 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 2310 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= 0.804622 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2642308363 7.1900868066 2 0.6241890118 16.9850470210 3 0.7588564061 20.6495332271 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -459.996098098834977 @@ 2 2 -459.636139923282769 @@ 2 3 -459.501472529010698 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.1901 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.8081 % Double Excitation Contribution : 6.1919 % ||T1||/||T2|| : 3.8923 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 2 | 24 | | 0.956452 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 6 3 5 | 8 38 | 1229 | 0.158040 | | 2 1 1 1 | 3 6 3 5 | 9 38 | 1230 | -0.051062 | | 4 1 3 1 | 1 5 2 5 | 33 37 | 1221 | 0.072033 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9734 Printed all single excitations greater than 0.193709 Printed all double excitations greater than 0.049767 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.9850 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.6480 % Double Excitation Contribution : 6.3520 % ||T1||/||T2|| : 3.8397 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 2 2 | 25 | | 0.954394 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 8 2 5 | 5 40 | 1292 | 0.060524 | | 1 1 2 1 | 5 7 1 5 | 20 39 | 1274 | -0.059696 | | 1 1 2 1 | 4 7 2 5 | 27 39 | 1281 | 0.135601 | | 1 1 2 1 | 5 7 2 5 | 28 39 | 1282 | -0.076552 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9707 Printed all single excitations greater than 0.193544 Printed all double excitations greater than 0.050406 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 20.6495 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 10.6655 % Double Excitation Contribution : 89.3345 % ||T1||/||T2|| : 0.3455 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 2 | 24 | | 0.156482 | | 1 2 | 3 2 | 26 | | 0.253351 | | 1 2 | 6 2 | 29 | | 0.099575 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 6 3 5 | 8 38 | 1229 | -0.872078 | | 1 1 2 1 | 4 7 2 5 | 27 39 | 1281 | 0.218631 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9523 Printed all single excitations greater than 0.065316 Printed all double excitations greater than 0.189034 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= 0.758856 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.264295 7.191846 2 0.624222 16.985941 3 0.759967 20.679755 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= 0.759967 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.264294 7.191812 2 0.624222 16.985943 3 0.759940 20.679029 Converged root to diff. 0.000027 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 3 -459.500388595265576 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.1918 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.8285 % Double Excitation Contribution : 6.1715 % ||T1||/||T2|| : 3.8992 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 2 | 24 | | 0.956568 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 6 3 5 | 8 38 | 1229 | 0.157572 | | 2 1 1 1 | 3 6 3 5 | 9 38 | 1230 | -0.050984 | | 4 1 3 1 | 1 5 2 5 | 33 37 | 1221 | 0.071967 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9735 Printed all single excitations greater than 0.193730 Printed all double excitations greater than 0.049685 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.9859 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.6673 % Double Excitation Contribution : 6.3327 % ||T1||/||T2|| : 3.8459 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 2 2 | 25 | | 0.954498 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 8 2 5 | 5 40 | 1292 | 0.060435 | | 1 1 2 1 | 5 7 1 5 | 20 39 | 1274 | -0.059646 | | 1 1 2 1 | 4 7 2 5 | 27 39 | 1281 | 0.135214 | | 1 1 2 1 | 5 7 2 5 | 28 39 | 1282 | -0.076456 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9708 Printed all single excitations greater than 0.193564 Printed all double excitations greater than 0.050330 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 20.6790 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 10.8909 % Double Excitation Contribution : 89.1091 % ||T1||/||T2|| : 0.3496 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 2 | 24 | | 0.156274 | | 1 2 | 3 2 | 26 | | 0.257610 | | 1 2 | 6 2 | 29 | | 0.099750 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 6 3 5 | 8 38 | 1229 | -0.870586 | | 1 1 2 1 | 4 7 2 5 | 27 39 | 1281 | 0.218742 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9521 Printed all single excitations greater than 0.066003 Printed all double excitations greater than 0.188795 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= 0.624222 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.264475 7.196724 2 0.624323 16.988698 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= 0.624323 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.264475 7.196721 2 0.624323 16.988698 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 -459.636005743972191 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.1967 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.8851 % Double Excitation Contribution : 6.1149 % ||T1||/||T2|| : 3.9184 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 2 | 24 | | 0.956891 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 6 3 5 | 8 38 | 1229 | 0.156286 | | 2 1 1 1 | 3 6 3 5 | 9 38 | 1230 | -0.050747 | | 4 1 3 1 | 1 5 2 5 | 33 37 | 1221 | 0.071752 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9735 Printed all single excitations greater than 0.193789 Printed all double excitations greater than 0.049457 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.9887 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.7202 % Double Excitation Contribution : 6.2798 % ||T1||/||T2|| : 3.8632 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 2 2 | 25 | | 0.954780 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 8 2 5 | 5 40 | 1292 | 0.060227 | | 1 1 2 1 | 5 7 1 5 | 20 39 | 1274 | -0.059510 | | 1 1 2 1 | 4 7 2 5 | 27 39 | 1281 | 0.134089 | | 1 1 2 1 | 5 7 2 5 | 28 39 | 1282 | -0.076181 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9709 Printed all single excitations greater than 0.193618 Printed all double excitations greater than 0.050119 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.264475 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.264908 7.208510 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.264908 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.264907 7.208499 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 -459.995421480315599 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.2085 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.0071 % Double Excitation Contribution : 5.9929 % ||T1||/||T2|| : 3.9606 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 2 | 24 | | 0.957586 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 6 3 5 | 8 38 | 1229 | 0.153522 | | 2 1 1 1 | 3 6 3 5 | 9 38 | 1230 | -0.050223 | | 4 1 3 1 | 1 5 2 5 | 33 37 | 1221 | 0.071276 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9737 Printed all single excitations greater than 0.193915 Printed all double excitations greater than 0.048961 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 4587 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= 0.762820 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2429037174 6.6097463792 2 0.6035094335 16.4223270705 3 0.7070601926 19.2400865596 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -460.017425217766004 @@ 2 2 -459.656819501587449 @@ 2 3 -459.553268742558998 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.6097 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6300 % Double Excitation Contribution (+/-): 0.1616 % / 1.2084 % ||T1||/||T2|| : 8.4848 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 2 | 24 | | 0.974619 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 6 3 5 | 8 38 | (-) 1229 | -0.067254 | | 2 1 1 1 | 3 6 3 5 | 9 38 | (-) 1230 | 0.024621 | | 1 1 2 1 | 4 6 1 5 | 19 38 | (-) 1240 | -0.027767 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9776 Printed all single excitations greater than 0.198625 Printed all double excitations greater than 0.023410 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.4223 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3200 % Double Excitation Contribution (+/-): 0.3200 % / 1.3601 % ||T1||/||T2|| : 7.6500 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 2 2 | 25 | | 0.971542 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 4 7 1 5 | 19 39 | (-) 1273 | -0.028312 | | 1 1 2 1 | 4 7 2 5 | 27 39 | (+) 1281 | 0.040844 | | 1 1 2 1 | 4 7 2 5 | 27 39 | (-) 1281 | -0.065975 | | 1 1 2 1 | 5 7 2 5 | 28 39 | (-) 1282 | 0.036375 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9757 Printed all single excitations greater than 0.198313 Printed all double excitations greater than 0.025923 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.2401 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 22.8063 % Double Excitation Contribution (+/-): 1.7735 % / 75.4202 % ||T1||/||T2|| : 0.5435 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 2 | 24 | | 0.218447 | | 1 2 | 3 2 | 26 | | 0.353035 | | 1 2 | 6 2 | 29 | | 0.195833 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 6 3 5 | 8 38 | (-) 1229 | 0.804407 | | 1 1 2 1 | 4 7 2 5 | 27 39 | (-) 1281 | -0.196293 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9467 Printed all single excitations greater than 0.095512 Printed all double excitations greater than 0.175720 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= 0.707060 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.242961 6.611306 2 0.603539 16.423136 3 0.708424 19.277201 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= 0.708424 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.242961 6.611297 2 0.603541 16.423183 3 0.708396 19.276425 Converged root to diff. 0.000028 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 3 -459.551933316669874 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.6113 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6350 % Double Excitation Contribution (+/-): 0.1613 % / 1.2037 % ||T1||/||T2|| : 8.5007 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 2 | 24 | | 0.974660 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 6 3 5 | 8 38 | (-) 1229 | -0.066995 | | 2 1 1 1 | 3 6 3 5 | 9 38 | (-) 1230 | 0.024575 | | 1 1 2 1 | 4 6 1 5 | 19 38 | (-) 1240 | -0.027736 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9777 Printed all single excitations greater than 0.198630 Printed all double excitations greater than 0.023366 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.4232 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3282 % Double Excitation Contribution (+/-): 0.3178 % / 1.3540 % ||T1||/||T2|| : 7.6691 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 2 2 | 25 | | 0.971586 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 4 7 1 5 | 19 39 | (-) 1273 | -0.028288 | | 1 1 2 1 | 4 7 2 5 | 27 39 | (+) 1281 | 0.040631 | | 1 1 2 1 | 4 7 2 5 | 27 39 | (-) 1281 | -0.065785 | | 1 1 2 1 | 5 7 2 5 | 28 39 | (-) 1282 | 0.036303 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9757 Printed all single excitations greater than 0.198321 Printed all double excitations greater than 0.025860 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.2764 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 23.1015 % Double Excitation Contribution (+/-): 1.7701 % / 75.1285 % ||T1||/||T2|| : 0.5481 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 2 | 24 | | 0.217731 | | 1 2 | 3 2 | 26 | | 0.356935 | | 1 2 | 6 2 | 29 | | 0.196261 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 6 3 5 | 8 38 | (-) 1229 | 0.802474 | | 1 1 2 1 | 4 7 2 5 | 27 39 | (-) 1281 | -0.196230 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9465 Printed all single excitations greater than 0.096128 Printed all double excitations greater than 0.175384 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= 0.603541 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.243065 6.614135 2 0.603597 16.424717 Converged root to diff. -0.000056 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -459.656731673469494 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.6141 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6440 % Double Excitation Contribution (+/-): 0.1606 % / 1.1954 % ||T1||/||T2|| : 8.5290 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 2 | 24 | | 0.974729 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 6 3 5 | 8 38 | (-) 1229 | -0.066558 | | 2 1 1 1 | 3 6 3 5 | 9 38 | (-) 1230 | 0.024500 | | 1 1 2 1 | 4 6 1 5 | 19 38 | (-) 1240 | -0.027661 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9777 Printed all single excitations greater than 0.198639 Printed all double excitations greater than 0.023290 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.4247 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3426 % Double Excitation Contribution (+/-): 0.3140 % / 1.3435 % ||T1||/||T2|| : 7.7029 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 2 2 | 25 | | 0.971652 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 4 7 1 5 | 19 39 | (-) 1273 | -0.028235 | | 1 1 2 1 | 4 7 2 5 | 27 39 | (+) 1281 | 0.040240 | | 1 1 2 1 | 4 7 2 5 | 27 39 | (-) 1281 | -0.065428 | | 1 1 2 1 | 5 7 2 5 | 28 39 | (-) 1282 | 0.036170 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9758 Printed all single excitations greater than 0.198336 Printed all double excitations greater than 0.025748 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.243065 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.243397 6.623162 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.243397 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.243397 6.623161 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 -460.016932237116976 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.6232 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6695 % Double Excitation Contribution (+/-): 0.1588 % / 1.1717 % ||T1||/||T2|| : 8.6117 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 2 | 24 | | 0.974930 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 6 3 5 | 8 38 | (-) 1229 | -0.065293 | | 2 1 1 1 | 3 6 3 5 | 9 38 | (-) 1230 | 0.024252 | | 1 1 2 1 | 4 6 1 5 | 19 38 | (-) 1240 | -0.027464 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9778 Printed all single excitations greater than 0.198665 Printed all double excitations greater than 0.023069 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 2310 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= 0.804622 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2642308363 7.1900868066 2 0.6241890118 16.9850470210 3 0.7588564061 20.6495332271 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -459.996098098834977 @@ 3 2 -459.636139923282713 @@ 3 3 -459.501472529010698 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.1901 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.8081 % Double Excitation Contribution : 6.1919 % ||T1||/||T2|| : 3.8923 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 2 | 26 | | 0.956452 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 2 1 2 1 | 5 41 | 1325 | 0.072033 | | 3 2 1 2 | 1 1 5 1 | 13 41 | 1333 | 0.158040 | | 3 2 1 2 | 2 1 5 1 | 14 41 | 1334 | -0.051062 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9734 Printed all single excitations greater than 0.193709 Printed all double excitations greater than 0.049767 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.9850 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.6480 % Double Excitation Contribution : 6.3520 % ||T1||/||T2|| : 3.8397 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 2 2 | 27 | | 0.954394 | +-----------------------------------------------------------------------------+ | 4 2 2 2 | 1 3 1 1 | 16 43 | 1402 | 0.060524 | | 1 2 3 2 | 8 2 1 1 | 25 42 | 1378 | -0.059696 | | 1 2 3 2 | 7 2 2 1 | 32 42 | 1385 | 0.135601 | | 1 2 3 2 | 8 2 2 1 | 33 42 | 1386 | -0.076552 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9707 Printed all single excitations greater than 0.193544 Printed all double excitations greater than 0.050406 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 20.6495 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 10.6655 % Double Excitation Contribution : 89.3345 % ||T1||/||T2|| : 0.3455 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 2 | 26 | | 0.156482 | | 1 3 | 3 2 | 28 | | 0.253351 | | 1 3 | 6 2 | 31 | | 0.099575 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 1 1 5 1 | 13 41 | 1333 | -0.872078 | | 1 2 3 2 | 7 2 2 1 | 32 42 | 1385 | 0.218631 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9523 Printed all single excitations greater than 0.065316 Printed all double excitations greater than 0.189034 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= 0.758856 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.264295 7.191846 2 0.624222 16.985941 3 0.759967 20.679755 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= 0.759967 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.264294 7.191812 2 0.624222 16.985943 3 0.759940 20.679029 Converged root to diff. 0.000027 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 3 -459.500388595265576 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.1918 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.8285 % Double Excitation Contribution : 6.1715 % ||T1||/||T2|| : 3.8992 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 2 | 26 | | 0.956568 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 2 1 2 1 | 5 41 | 1325 | 0.071967 | | 3 2 1 2 | 1 1 5 1 | 13 41 | 1333 | 0.157572 | | 3 2 1 2 | 2 1 5 1 | 14 41 | 1334 | -0.050984 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9735 Printed all single excitations greater than 0.193730 Printed all double excitations greater than 0.049685 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.9859 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.6673 % Double Excitation Contribution : 6.3327 % ||T1||/||T2|| : 3.8459 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 2 2 | 27 | | 0.954498 | +-----------------------------------------------------------------------------+ | 4 2 2 2 | 1 3 1 1 | 16 43 | 1402 | 0.060435 | | 1 2 3 2 | 8 2 1 1 | 25 42 | 1378 | -0.059646 | | 1 2 3 2 | 7 2 2 1 | 32 42 | 1385 | 0.135214 | | 1 2 3 2 | 8 2 2 1 | 33 42 | 1386 | -0.076456 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9708 Printed all single excitations greater than 0.193564 Printed all double excitations greater than 0.050330 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 20.6790 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 10.8909 % Double Excitation Contribution : 89.1091 % ||T1||/||T2|| : 0.3496 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 2 | 26 | | 0.156274 | | 1 3 | 3 2 | 28 | | 0.257610 | | 1 3 | 6 2 | 31 | | 0.099750 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 1 1 5 1 | 13 41 | 1333 | -0.870586 | | 1 2 3 2 | 7 2 2 1 | 32 42 | 1385 | 0.218742 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9521 Printed all single excitations greater than 0.066003 Printed all double excitations greater than 0.188795 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= 0.624222 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.264475 7.196724 2 0.624323 16.988698 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= 0.624323 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.264475 7.196721 2 0.624323 16.988698 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 -459.636005743972191 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.1967 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.8851 % Double Excitation Contribution : 6.1149 % ||T1||/||T2|| : 3.9184 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 2 | 26 | | 0.956891 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 2 1 2 1 | 5 41 | 1325 | 0.071752 | | 3 2 1 2 | 1 1 5 1 | 13 41 | 1333 | 0.156286 | | 3 2 1 2 | 2 1 5 1 | 14 41 | 1334 | -0.050747 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9735 Printed all single excitations greater than 0.193789 Printed all double excitations greater than 0.049457 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.9887 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.7202 % Double Excitation Contribution : 6.2798 % ||T1||/||T2|| : 3.8632 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 2 2 | 27 | | 0.954780 | +-----------------------------------------------------------------------------+ | 4 2 2 2 | 1 3 1 1 | 16 43 | 1402 | 0.060227 | | 1 2 3 2 | 8 2 1 1 | 25 42 | 1378 | -0.059510 | | 1 2 3 2 | 7 2 2 1 | 32 42 | 1385 | 0.134089 | | 1 2 3 2 | 8 2 2 1 | 33 42 | 1386 | -0.076181 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9709 Printed all single excitations greater than 0.193618 Printed all double excitations greater than 0.050119 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.264475 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.264908 7.208510 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.264908 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.264907 7.208499 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 -459.995421480315599 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.2085 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.0071 % Double Excitation Contribution : 5.9929 % ||T1||/||T2|| : 3.9606 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 2 | 26 | | 0.957586 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 2 1 2 1 | 5 41 | 1325 | 0.071276 | | 3 2 1 2 | 1 1 5 1 | 13 41 | 1333 | 0.153522 | | 3 2 1 2 | 2 1 5 1 | 14 41 | 1334 | -0.050223 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9737 Printed all single excitations greater than 0.193915 Printed all double excitations greater than 0.048961 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 4587 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= 0.762820 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2429037174 6.6097463792 2 0.6035094335 16.4223270705 3 0.7070601926 19.2400865596 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -460.017425217766004 @@ 3 2 -459.656819501587449 @@ 3 3 -459.553268742558998 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.6097 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6300 % Double Excitation Contribution (+/-): 0.1616 % / 1.2084 % ||T1||/||T2|| : 8.4848 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 2 | 26 | | 0.974619 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 1 1 5 1 | 13 41 | (-) 1333 | -0.067254 | | 3 2 1 2 | 2 1 5 1 | 14 41 | (-) 1334 | 0.024621 | | 1 2 3 2 | 5 1 2 1 | 30 41 | (-) 1350 | -0.027767 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9776 Printed all single excitations greater than 0.198625 Printed all double excitations greater than 0.023410 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.4223 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3200 % Double Excitation Contribution (+/-): 0.3200 % / 1.3601 % ||T1||/||T2|| : 7.6500 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 2 2 | 27 | | 0.971542 | +-----------------------------------------------------------------------------+ | 1 2 3 2 | 7 2 1 1 | 24 42 | (-) 1377 | -0.028312 | | 1 2 3 2 | 7 2 2 1 | 32 42 | (+) 1385 | 0.040844 | | 1 2 3 2 | 7 2 2 1 | 32 42 | (-) 1385 | -0.065975 | | 1 2 3 2 | 8 2 2 1 | 33 42 | (-) 1386 | 0.036375 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9757 Printed all single excitations greater than 0.198313 Printed all double excitations greater than 0.025923 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.2401 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 22.8063 % Double Excitation Contribution (+/-): 1.7735 % / 75.4202 % ||T1||/||T2|| : 0.5435 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 2 | 26 | | 0.218447 | | 1 3 | 3 2 | 28 | | 0.353035 | | 1 3 | 6 2 | 31 | | 0.195833 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 1 1 5 1 | 13 41 | (-) 1333 | 0.804407 | | 1 2 3 2 | 7 2 2 1 | 32 42 | (-) 1385 | -0.196293 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9467 Printed all single excitations greater than 0.095512 Printed all double excitations greater than 0.175720 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= 0.707060 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.242961 6.611306 2 0.603539 16.423136 3 0.708424 19.277201 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= 0.708424 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.242961 6.611297 2 0.603541 16.423183 3 0.708396 19.276425 Converged root to diff. 0.000028 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 3 -459.551933316669874 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.6113 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6350 % Double Excitation Contribution (+/-): 0.1613 % / 1.2037 % ||T1||/||T2|| : 8.5007 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 2 | 26 | | 0.974660 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 1 1 5 1 | 13 41 | (-) 1333 | -0.066995 | | 3 2 1 2 | 2 1 5 1 | 14 41 | (-) 1334 | 0.024575 | | 1 2 3 2 | 5 1 2 1 | 30 41 | (-) 1350 | -0.027736 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9777 Printed all single excitations greater than 0.198630 Printed all double excitations greater than 0.023366 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.4232 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3282 % Double Excitation Contribution (+/-): 0.3178 % / 1.3540 % ||T1||/||T2|| : 7.6691 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 2 2 | 27 | | 0.971586 | +-----------------------------------------------------------------------------+ | 1 2 3 2 | 7 2 1 1 | 24 42 | (-) 1377 | -0.028288 | | 1 2 3 2 | 7 2 2 1 | 32 42 | (+) 1385 | 0.040631 | | 1 2 3 2 | 7 2 2 1 | 32 42 | (-) 1385 | -0.065785 | | 1 2 3 2 | 8 2 2 1 | 33 42 | (-) 1386 | 0.036303 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9757 Printed all single excitations greater than 0.198321 Printed all double excitations greater than 0.025860 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.2764 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 23.1015 % Double Excitation Contribution (+/-): 1.7701 % / 75.1285 % ||T1||/||T2|| : 0.5481 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 2 | 26 | | 0.217731 | | 1 3 | 3 2 | 28 | | 0.356935 | | 1 3 | 6 2 | 31 | | 0.196261 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 1 1 5 1 | 13 41 | (-) 1333 | 0.802474 | | 1 2 3 2 | 7 2 2 1 | 32 42 | (-) 1385 | -0.196230 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9465 Printed all single excitations greater than 0.096128 Printed all double excitations greater than 0.175384 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= 0.603541 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.243065 6.614135 2 0.603597 16.424717 Converged root to diff. -0.000056 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -459.656731673469494 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.6141 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6440 % Double Excitation Contribution (+/-): 0.1606 % / 1.1954 % ||T1||/||T2|| : 8.5290 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 2 | 26 | | 0.974729 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 1 1 5 1 | 13 41 | (-) 1333 | -0.066558 | | 3 2 1 2 | 2 1 5 1 | 14 41 | (-) 1334 | 0.024500 | | 1 2 3 2 | 5 1 2 1 | 30 41 | (-) 1350 | -0.027661 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9777 Printed all single excitations greater than 0.198639 Printed all double excitations greater than 0.023290 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.4247 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3426 % Double Excitation Contribution (+/-): 0.3140 % / 1.3435 % ||T1||/||T2|| : 7.7029 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 2 2 | 27 | | 0.971652 | +-----------------------------------------------------------------------------+ | 1 2 3 2 | 7 2 1 1 | 24 42 | (-) 1377 | -0.028235 | | 1 2 3 2 | 7 2 2 1 | 32 42 | (+) 1385 | 0.040240 | | 1 2 3 2 | 7 2 2 1 | 32 42 | (-) 1385 | -0.065428 | | 1 2 3 2 | 8 2 2 1 | 33 42 | (-) 1386 | 0.036170 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9758 Printed all single excitations greater than 0.198336 Printed all double excitations greater than 0.025748 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.243065 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.243397 6.623162 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.243397 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.243397 6.623161 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 -460.016932237116976 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.6232 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6695 % Double Excitation Contribution (+/-): 0.1588 % / 1.1717 % ||T1||/||T2|| : 8.6117 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 2 | 26 | | 0.974930 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 1 1 5 1 | 13 41 | (-) 1333 | -0.065293 | | 3 2 1 2 | 2 1 5 1 | 14 41 | (-) 1334 | 0.024252 | | 1 2 3 2 | 5 1 2 1 | 30 41 | (-) 1350 | -0.027464 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9778 Printed all single excitations greater than 0.198665 Printed all double excitations greater than 0.023069 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1990 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= 0.851323 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.6948477534 18.9077691841 2 0.8442779428 22.9739714827 3 0.8478169253 23.0702720928 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -459.565481181771247 @@ 4 2 -459.416050992289456 @@ 4 3 -459.412512009876025 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 18.9078 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.6125 % Double Excitation Contribution : 99.3875 % ||T1||/||T2|| : 0.0785 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 2 | 15 | | -0.043082 | | 2 3 | 2 2 | 16 | | -0.034562 | | 3 2 | 1 2 | 9 | | -0.043082 | | 3 2 | 2 2 | 10 | | -0.034562 | +-----------------------------------------------------------------------------+ | 1 1 3 2 | 7 3 1 2 | 24 26 | 849 | 0.937966 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9412 Printed all single excitations greater than 0.015652 Printed all double excitations greater than 0.199387 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 22.9740 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.7119 % Double Excitation Contribution : 3.2881 % ||T1||/||T2|| : 5.4234 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 2 | 15 | | 0.695160 | | 3 2 | 1 2 | 9 | | -0.695160 | +-----------------------------------------------------------------------------+ | 1 2 3 1 | 3 1 2 4 | 28 10 | 325 | 0.038506 | | 1 2 3 1 | 8 1 2 4 | 33 10 | 330 | -0.038506 | | 3 1 1 2 | 1 2 4 1 | 10 17 | 538 | 0.038506 | | 3 1 1 2 | 1 7 4 2 | 10 30 | 967 | 0.038506 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9861 Printed all single excitations greater than 0.196684 Printed all double excitations greater than 0.036266 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 23.0703 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.6731 % Double Excitation Contribution : 3.3269 % ||T1||/||T2|| : 5.3906 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 2 | 15 | | 0.694499 | | 3 2 | 1 2 | 9 | | 0.694499 | +-----------------------------------------------------------------------------+ | 1 2 3 1 | 3 1 2 4 | 28 10 | 325 | -0.036936 | | 3 1 1 2 | 1 7 4 2 | 10 30 | 967 | 0.036936 | | 1 1 3 2 | 7 3 1 2 | 24 26 | 849 | 0.060407 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9854 Printed all single excitations greater than 0.196645 Printed all double excitations greater than 0.036479 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= 0.847817 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.695007 18.912100 2 0.844281 22.974052 3 0.847821 23.070387 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 -459.412507778222619 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 18.9121 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.6136 % Double Excitation Contribution : 99.3864 % ||T1||/||T2|| : 0.0786 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 2 | 15 | | -0.043152 | | 2 3 | 2 2 | 16 | | -0.034559 | | 3 2 | 1 2 | 9 | | -0.043152 | | 3 2 | 2 2 | 10 | | -0.034559 | +-----------------------------------------------------------------------------+ | 1 1 3 2 | 7 3 1 2 | 24 26 | 849 | 0.937959 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9412 Printed all single excitations greater than 0.015667 Printed all double excitations greater than 0.199385 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 22.9741 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.7119 % Double Excitation Contribution : 3.2881 % ||T1||/||T2|| : 5.4234 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 2 | 15 | | 0.695160 | | 3 2 | 1 2 | 9 | | -0.695160 | +-----------------------------------------------------------------------------+ | 1 2 3 1 | 3 1 2 4 | 28 10 | 325 | 0.038506 | | 1 2 3 1 | 8 1 2 4 | 33 10 | 330 | -0.038506 | | 3 1 1 2 | 1 2 4 1 | 10 17 | 538 | 0.038506 | | 3 1 1 2 | 1 7 4 2 | 10 30 | 967 | 0.038506 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9861 Printed all single excitations greater than 0.196684 Printed all double excitations greater than 0.036266 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 23.0704 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.6724 % Double Excitation Contribution : 3.3276 % ||T1||/||T2|| : 5.3900 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 2 | 15 | | 0.694497 | | 3 2 | 1 2 | 9 | | 0.694497 | +-----------------------------------------------------------------------------+ | 1 2 3 1 | 3 1 2 4 | 28 10 | 325 | -0.036936 | | 3 1 1 2 | 1 7 4 2 | 10 30 | 967 | 0.036936 | | 1 1 3 2 | 7 3 1 2 | 24 26 | 849 | 0.060469 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9854 Printed all single excitations greater than 0.196644 Printed all double excitations greater than 0.036483 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= 0.844281 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.695166 18.916436 2 0.844284 22.974134 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 -459.416045028882081 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 18.9164 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.6143 % Double Excitation Contribution : 99.3857 % ||T1||/||T2|| : 0.0786 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 2 | 15 | | -0.043171 | | 2 3 | 2 2 | 16 | | -0.034581 | | 3 2 | 1 2 | 9 | | -0.043171 | | 3 2 | 2 2 | 10 | | -0.034581 | +-----------------------------------------------------------------------------+ | 1 1 3 2 | 7 3 1 2 | 24 26 | 849 | 0.937888 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9411 Printed all single excitations greater than 0.015675 Printed all double excitations greater than 0.199385 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 22.9741 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.7119 % Double Excitation Contribution : 3.2881 % ||T1||/||T2|| : 5.4234 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 2 | 15 | | 0.695160 | | 3 2 | 1 2 | 9 | | -0.695160 | +-----------------------------------------------------------------------------+ | 1 2 3 1 | 3 1 2 4 | 28 10 | 325 | 0.038506 | | 1 2 3 1 | 8 1 2 4 | 33 10 | 330 | -0.038506 | | 3 1 1 2 | 1 2 4 1 | 10 17 | 538 | 0.038506 | | 3 1 1 2 | 1 7 4 2 | 10 30 | 967 | 0.038506 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9861 Printed all single excitations greater than 0.196684 Printed all double excitations greater than 0.036266 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.695166 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.701400 19.086058 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.701400 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.701157 19.079451 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.701157 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.701166 19.079709 Converged root to diff. -0.000010 for root 1 in 4 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -459.559162494062377 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 19.0797 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.6749 % Double Excitation Contribution : 99.3251 % ||T1||/||T2|| : 0.0824 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 2 | 15 | | -0.045925 | | 2 3 | 2 2 | 16 | | -0.035399 | | 3 2 | 1 2 | 9 | | -0.045925 | | 3 2 | 2 2 | 10 | | -0.035399 | +-----------------------------------------------------------------------------+ | 1 1 3 2 | 7 3 1 2 | 24 26 | 849 | 0.935981 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9396 Printed all single excitations greater than 0.016430 Printed all double excitations greater than 0.199324 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 3963 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= 0.849786 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.6388789740 17.3847812257 2 0.8087484560 22.0071649662 3 0.8470289962 23.0488314516 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -459.621449961112660 @@ 4 2 -459.451580479102006 @@ 4 3 -459.413299938967384 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 17.3848 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.2482 % Double Excitation Contribution (+/-): 0.3349 % / 98.4169 % ||T1||/||T2|| : 0.1124 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 2 | 15 | | 0.059721 | | 2 3 | 2 2 | 16 | | 0.051473 | | 3 2 | 1 2 | 9 | | -0.059721 | | 3 2 | 2 2 | 10 | | -0.051473 | +-----------------------------------------------------------------------------+ | 1 1 3 2 | 7 3 1 2 | 24 26 | (-) 849 | 0.934703 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9413 Printed all single excitations greater than 0.022345 Printed all double excitations greater than 0.198748 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 22.0072 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2674 % Double Excitation Contribution (+/-): 0.1030 % / 0.6296 % ||T1||/||T2|| : 11.6406 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 2 | 15 | | 0.703140 | | 3 2 | 1 2 | 9 | | 0.703140 | +-----------------------------------------------------------------------------+ | 1 2 3 1 | 8 1 2 4 | 33 10 | (-) 330 | -0.018447 | | 3 1 1 2 | 1 2 4 1 | 10 17 | (-) 538 | 0.018447 | +=============================================================================+ 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 : 23.0488 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9516 % Double Excitation Contribution (+/-): 0.2133 % / 0.8352 % ||T1||/||T2|| : 9.7150 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 2 | 15 | | -0.702814 | | 3 2 | 1 2 | 9 | | 0.702814 | +-----------------------------------------------------------------------------+ | 1 1 3 2 | 7 3 1 2 | 24 26 | (-) 849 | 0.021822 | | 1 1 3 2 | 7 4 1 2 | 24 27 | (+) 882 | 0.029238 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9946 Printed all single excitations greater than 0.198949 Printed all double excitations greater than 0.020479 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= 0.847029 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.639008 17.388295 2 0.808750 22.007216 3 0.847031 23.048889 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 -459.413297821051856 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 17.3883 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.2497 % Double Excitation Contribution (+/-): 0.3348 % / 98.4154 % ||T1||/||T2|| : 0.1125 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 2 | 15 | | 0.059785 | | 2 3 | 2 2 | 16 | | 0.051470 | | 3 2 | 1 2 | 9 | | -0.059785 | | 3 2 | 2 2 | 10 | | -0.051470 | +-----------------------------------------------------------------------------+ | 1 1 3 2 | 7 3 1 2 | 24 26 | (-) 849 | 0.934696 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9413 Printed all single excitations greater than 0.022358 Printed all double excitations greater than 0.198746 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 22.0072 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2674 % Double Excitation Contribution (+/-): 0.1030 % / 0.6296 % ||T1||/||T2|| : 11.6406 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 2 | 15 | | 0.703140 | | 3 2 | 1 2 | 9 | | 0.703140 | +-----------------------------------------------------------------------------+ | 1 2 3 1 | 8 1 2 4 | 33 10 | (-) 330 | -0.018447 | | 3 1 1 2 | 1 2 4 1 | 10 17 | (-) 538 | 0.018447 | +=============================================================================+ 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 : 23.0489 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9515 % Double Excitation Contribution (+/-): 0.2133 % / 0.8352 % ||T1||/||T2|| : 9.7147 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 2 | 15 | | -0.702813 | | 3 2 | 1 2 | 9 | | 0.702813 | +-----------------------------------------------------------------------------+ | 1 1 3 2 | 7 3 1 2 | 24 26 | (-) 849 | 0.021837 | | 1 1 3 2 | 7 4 1 2 | 24 27 | (+) 882 | 0.029238 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9946 Printed all single excitations greater than 0.198949 Printed all double excitations greater than 0.020479 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= 0.808750 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.640771 17.436274 2 0.808776 22.007915 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 -459.451552925645274 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 17.4363 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.2781 % Double Excitation Contribution (+/-): 0.3371 % / 98.3848 % ||T1||/||T2|| : 0.1138 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 2 | 15 | | 0.060682 | | 2 3 | 2 2 | 16 | | 0.051797 | | 3 2 | 1 2 | 9 | | -0.060682 | | 3 2 | 2 2 | 10 | | -0.051797 | +-----------------------------------------------------------------------------+ | 1 1 3 2 | 7 3 1 2 | 24 26 | (-) 849 | 0.934042 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9408 Printed all single excitations greater than 0.022611 Printed all double excitations greater than 0.198718 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 22.0079 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2674 % Double Excitation Contribution (+/-): 0.1030 % / 0.6296 % ||T1||/||T2|| : 11.6406 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 2 | 15 | | 0.703140 | | 3 2 | 1 2 | 9 | | 0.703140 | +-----------------------------------------------------------------------------+ | 1 2 3 1 | 8 1 2 4 | 33 10 | (-) 330 | -0.018447 | | 3 1 1 2 | 1 2 4 1 | 10 17 | (-) 538 | 0.018447 | +=============================================================================+ 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= 0.640771 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.647749 17.626146 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.647749 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.647483 17.618899 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.647483 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.647493 17.619173 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 -459.612836217489757 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 17.6192 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.3982 % Double Excitation Contribution (+/-): 0.3445 % / 98.2574 % ||T1||/||T2|| : 0.1191 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 2 | 15 | | 0.064514 | | 2 3 | 2 2 | 16 | | 0.052935 | | 3 2 | 1 2 | 9 | | -0.064514 | | 3 2 | 2 2 | 10 | | -0.052935 | +-----------------------------------------------------------------------------+ | 1 1 3 2 | 7 3 1 2 | 24 26 | (-) 849 | 0.931680 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9391 Printed all single excitations greater than 0.023649 Printed all double excitations greater than 0.198597 ******************************************************************************* ******************************************************************************* * * * * * SUMMARY OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* Total SCF energy: -460.0843991891 Total MP2 energy: -460.2416962292 Total CC2 energy: -460.2422217025 +=============================================================================+ | sym. | Exci. | CC2 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.4608178 | 12.53949 | 101137.819 | 97.65 | | ^1A1 | 2 | 0.8045160 | 21.89199 | 176570.857 | 97.13 | | ^1A1 | 3 | 0.8145655 | 22.16545 | 178776.451 | 92.08 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.3324910 | 9.04754 | 72973.345 | 99.56 | | ^3A1 | 2 | 0.6959942 | 18.93897 | 152753.065 | 99.51 | | ^3A1 | 3 | 0.7301865 | 19.86939 | 160257.419 | 99.28 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.2731305 | 7.43226 | 59945.214 | 97.14 | | ^1B1 | 2 | 0.6339309 | 17.25014 | 139131.755 | 96.69 | | ^1B1 | 3 | 0.8225152 | 22.38178 | 180521.222 | 97.85 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.2482380 | 6.75490 | 54481.942 | 99.25 | | ^3B1 | 2 | 0.6104092 | 16.61008 | 133969.340 | 99.02 | | ^3B1 | 3 | 0.7916204 | 21.54109 | 173740.600 | 99.43 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.2731305 | 7.43226 | 59945.214 | 97.14 | | ^1B2 | 2 | 0.6339309 | 17.25014 | 139131.755 | 96.69 | | ^1B2 | 3 | 0.8225152 | 22.38178 | 180521.222 | 97.85 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.2482380 | 6.75490 | 54481.942 | 99.25 | | ^3B2 | 2 | 0.6104092 | 16.61008 | 133969.340 | 99.02 | | ^3B2 | 3 | 0.7916204 | 21.54109 | 173740.600 | 99.43 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.8544968 | 23.25204 | 187540.359 | 98.52 | | ^1A2 | 2 | 0.8554989 | 23.27931 | 187760.305 | 98.49 | | ^1A2 | 3 | 0.9312722 | 25.34121 | 204390.631 | 98.40 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.8160919 | 22.20699 | 179111.466 | 99.62 | | ^3A2 | 2 | 0.8574971 | 23.33368 | 188198.853 | 99.56 | | ^3A2 | 3 | 0.8935794 | 24.31553 | 196117.998 | 99.62 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -459.7814038880 2 ^1A1 -459.4377056769 3 ^1A1 -459.4276562477 1 ^3A1 -459.9097306731 2 ^3A1 -459.5462275210 3 ^3A1 -459.5120351664 1 ^1B1 -459.9690912063 2 ^1B1 -459.6082907755 3 ^1B1 -459.4197064887 1 ^3B1 -459.9939837091 2 ^3B1 -459.6318124689 3 ^3B1 -459.4506012761 1 ^1B2 -459.9690912063 2 ^1B2 -459.6082907755 3 ^1B2 -459.4197064887 1 ^3B2 -459.9939837091 2 ^3B2 -459.6318124689 3 ^3B2 -459.4506012761 1 ^1A2 -459.3877249470 2 ^1A2 -459.3867227971 3 ^1A2 -459.3109494562 1 ^3A2 -459.4261298081 2 ^3A2 -459.3847246276 3 ^3A2 -459.3486423450 Total SCF energy: -460.0843991891 Total RSTAR energy: -460.2422217025 Total CCSD energy: -460.2575613596 +=============================================================================+ | sym. | Exci. | CCSD Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.4575690 | 12.45109 | 100424.781 | 96.13 | | ^1A1 | 2 | 0.7277868 | 19.80409 | 159730.744 | 67.36 | | ^1A1 | 3 | 0.7978317 | 21.71011 | 175103.822 | 95.08 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.3317359 | 9.02699 | 72807.608 | 99.37 | | ^3A1 | 2 | 0.6923199 | 18.83898 | 151946.643 | 99.06 | | ^3A1 | 3 | 0.7099270 | 19.31810 | 155810.955 | 97.62 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.2675478 | 7.28035 | 58719.948 | 94.82 | | ^1B1 | 2 | 0.6268261 | 17.05680 | 137572.417 | 94.63 | | ^1B1 | 3 | 0.8046217 | 21.89487 | 176594.042 | 65.92 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.2452197 | 6.67277 | 53819.502 | 98.84 | | ^3B1 | 2 | 0.6055300 | 16.47731 | 132898.468 | 98.63 | | ^3B1 | 3 | 0.7628202 | 20.75739 | 167419.685 | 62.41 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.2675478 | 7.28035 | 58719.948 | 94.82 | | ^1B2 | 2 | 0.6268261 | 17.05680 | 137572.417 | 94.63 | | ^1B2 | 3 | 0.8046217 | 21.89487 | 176594.042 | 65.92 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.2452197 | 6.67277 | 53819.502 | 98.84 | | ^3B2 | 2 | 0.6055300 | 16.47731 | 132898.468 | 98.63 | | ^3B2 | 3 | 0.7628202 | 20.75739 | 167419.685 | 62.41 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.7897067 | 21.48901 | 173320.594 | 4.10 | | ^1A2 | 2 | 0.8466465 | 23.03842 | 185817.423 | 96.92 | | ^1A2 | 3 | 0.8513227 | 23.16567 | 186843.745 | 95.28 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.7354950 | 20.01384 | 161422.489 | 5.29 | | ^3A2 | 2 | 0.8112086 | 22.07411 | 178039.716 | 99.33 | | ^3A2 | 3 | 0.8497862 | 23.12386 | 186506.506 | 98.98 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -459.7999923858 2 ^1A1 -459.5297745314 3 ^1A1 -459.4597296336 1 ^3A1 -459.9258254870 2 ^3A1 -459.5652415075 3 ^3A1 -459.5476344066 1 ^1B1 -459.9900135874 2 ^1B1 -459.6307352986 3 ^1B1 -459.4529396935 1 ^3B1 -460.0123416614 2 ^3B1 -459.6520313774 3 ^3B1 -459.4947411388 1 ^1B2 -459.9900135874 2 ^1B2 -459.6307352986 3 ^1B2 -459.4529396935 1 ^3B2 -460.0123416614 2 ^3B2 -459.6520313774 3 ^3B2 -459.4947411388 1 ^1A2 -459.4678546210 2 ^1A2 -459.4109148753 3 ^1A2 -459.4062386117 1 ^3A2 -459.5220663751 2 ^3A2 -459.4463527189 3 ^3A2 -459.4077751843 Total SCF energy: -460.0843991891 Total RSTAR energy: -460.2575613596 Total CC3 energy: -460.2603289351 +=============================================================================+ | sym. | Exci. | CC3 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.4552828 | 12.38888 | 99923.023 | 95.66 | | ^1A1 | 2 | 0.6934694 | 18.87026 | 152198.948 | 45.89 | | ^1A1 | 3 | 0.7940267 | 21.60657 | 174268.720 | 91.56 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.3315393 | 9.02164 | 72764.467 | 99.32 | | ^3A1 | 2 | 0.6904634 | 18.78847 | 151539.203 | 98.85 | | ^3A1 | 3 | 0.7075525 | 19.25348 | 155289.819 | 97.15 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.2649075 | 7.20850 | 58140.465 | 94.01 | | ^1B1 | 2 | 0.6243232 | 16.98870 | 137023.101 | 93.72 | | ^1B1 | 3 | 0.7599403 | 20.67903 | 166787.624 | 10.89 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.2433967 | 6.62316 | 53419.400 | 98.67 | | ^3B1 | 2 | 0.6035973 | 16.42472 | 132474.285 | 98.34 | | ^3B1 | 3 | 0.7083956 | 19.27643 | 155474.866 | 23.10 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.2649075 | 7.20850 | 58140.465 | 94.01 | | ^1B2 | 2 | 0.6243232 | 16.98870 | 137023.101 | 93.72 | | ^1B2 | 3 | 0.7599403 | 20.67903 | 166787.624 | 10.89 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.2433967 | 6.62316 | 53419.400 | 98.67 | | ^3B2 | 2 | 0.6035973 | 16.42472 | 132474.285 | 98.34 | | ^3B2 | 3 | 0.7083956 | 19.27643 | 155474.866 | 23.10 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.7011664 | 19.07971 | 153888.245 | 0.67 | | ^1A2 | 2 | 0.8442839 | 22.97413 | 185298.897 | 96.71 | | ^1A2 | 3 | 0.8478212 | 23.07039 | 186075.234 | 96.67 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.6474927 | 17.61917 | 142108.224 | 1.40 | | ^3A2 | 2 | 0.8087760 | 22.00791 | 177505.815 | 99.27 | | ^3A2 | 3 | 0.8470311 | 23.04889 | 185901.840 | 98.95 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -459.8050461385 2 ^1A1 -459.5668594963 3 ^1A1 -459.4663022141 1 ^3A1 -459.9287896262 2 ^3A1 -459.5698655163 3 ^3A1 -459.5527764514 1 ^1B1 -459.9954214803 2 ^1B1 -459.6360057440 3 ^1B1 -459.5003885953 1 ^3B1 -460.0169322371 2 ^3B1 -459.6567316735 3 ^3B1 -459.5519333167 1 ^1B2 -459.9954214803 2 ^1B2 -459.6360057440 3 ^1B2 -459.5003885953 1 ^3B2 -460.0169322371 2 ^3B2 -459.6567316735 3 ^3B2 -459.5519333167 1 ^1A2 -459.5591624941 2 ^1A2 -459.4160450289 3 ^1A2 -459.4125077782 1 ^3A2 -459.6128362175 2 ^3A2 -459.4515529256 3 ^3A2 -459.4132978211 1 a.u. = 27.21138 eV. 1 a.u. = 219474.62934 cm-1. ******************************************************************************* ******************************************************************************* * * * * * END OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* CPU and wall time for CC : 425.088 129.627 Date and time (Linux) : Thu Jan 16 08:20:07 2020 Host name : nazare094.cluster .-------------------------------------. | End of Coupled Cluster Section (CC) | `-------------------------------------' Total CPU time used in DALTON: 7 minutes 5 seconds Total wall time used in DALTON: 2 minutes 10 seconds Date and time (Linux) : Thu Jan 16 08:20:07 2020 Host name : nazare094.cluster