************************************************************************ *************** 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) : Wed Oct 9 15:30:21 2019 Host name : nazare063.cluster * Work memory size : 6400000000 = 47.684 gigabytes. * Directories for basis set searches: 1) /home/CEISAM/jacquemin-d/TITOU/BF/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=5.0 Atoms=1 B 0.0000000 0.0000000000 0.000 Charge=9.0 Atoms=1 F 0.00000000 0.0000000000 1.600 ******************************************************************* *********** 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: 5.00000 Number of symmetry independent centers: 1 Number of basis sets to read; 2 Basis set file used for this atomic type with Z = 5 : "/home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis/cc-pVDZ" Atomic type no. 2 -------------------- Nuclear charge: 9.00000 Number of symmetry independent centers: 1 Number of basis sets to read; 2 Basis set file used for this atomic type with Z = 9 : "/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 ---------------------------- 9 : 0.00000000 0.00000000 0.58701211 Isotope 1 5 : 0.00000000 0.00000000 -1.01298789 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 --------------- B 11.009305 F 18.998403 Total mass: 30.007708 amu Natural abundance: 80.100 % 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 ---------------------------------------------------------------------- B 1 5.0000 27 15 [9s4p1d|3s2p1d] F 1 9.0000 27 15 [9s4p1d|3s2p1d] ---------------------------------------------------------------------- total: 2 14.0000 54 30 ---------------------------------------------------------------------- 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 B : 1 x 0.0000000000 2 y 0.0000000000 3 z -1.0129878896 F : 4 x 0.0000000000 5 y 0.0000000000 6 z 0.5870121104 Symmetry Coordinates -------------------- Number of coordinates in each symmetry: 2 2 2 0 Symmetry A1 ( 1) 1 B z 3 2 F z 6 Symmetry B1 ( 2) 3 B x 1 4 F x 4 Symmetry B2 ( 3) 5 B y 2 6 F y 5 Interatomic separations (in Angstrom): -------------------------------------- B F ------ ------ B : 0.000000 F : 0.846684 0.000000 Max interatomic separation is 0.8467 Angstrom ( 1.6000 Bohr) between atoms 2 and 1, "F " and "B ". Min YX interatomic separation is 0.8467 Angstrom ( 1.6000 Bohr) @ WARNING: Number of short HX and YX bond lengths: 0 1 @ WARNING: If not intentional, maybe your coordinates were in Angstrom, @ WARNING: but "Angstrom" was not specified in .mol file Bond distances (Angstrom): -------------------------- atom 1 atom 2 distance ------ ------ -------- bond distance: F B 0.846684 Principal moments of inertia (u*A**2) and principal axes -------------------------------------------------------- IA 0.000000 0.000000 0.000000 1.000000 IB 4.996736 0.000000 1.000000 0.000000 IC 4.996736 1.000000 0.000000 0.000000 Rotational constants -------------------- @ The molecule is linear. B = 101141.83 MHz ( 3.373728 cm-1) @ Nuclear repulsion energy : 28.125000000000 Hartree Symmetry Orbitals ----------------- Number of orbitals in each symmetry: 16 6 6 2 Symmetry A1 ( 1) 1 B s 1 2 B s 2 3 B s 3 4 B pz 6 5 B pz 9 6 B dxx 10 7 B dyy 13 8 B dzz 15 9 F s 16 10 F s 17 11 F s 18 12 F pz 21 13 F pz 24 14 F dxx 25 15 F dyy 28 16 F dzz 30 Symmetry B1 ( 2) 17 B px 4 18 B px 7 19 B dxz 12 20 F px 19 21 F px 22 22 F dxz 27 Symmetry B2 ( 3) 23 B py 5 24 B py 8 25 B dyz 14 26 F py 20 27 F py 23 28 F dyz 29 Symmetry A2 ( 4) 29 B dxy 11 30 F dxy 26 Symmetries of electric field: B1 (2) B2 (3) A1 (1) Symmetries of magnetic field: B2 (3) B1 (2) A2 (4) .---------------------------------------. | Starting in Integral Section (HERMIT) | `---------------------------------------' *************************************************************************************** ****************** Output from **INTEGRALS input processing (HERMIT) ****************** *************************************************************************************** ************************************************************************* ****************** Output from HERMIT input processing ****************** ************************************************************************* Default print level: 1 * Nuclear model: Point charge Calculation of one- and two-electron Hamiltonian integrals. The following one-electron property integrals are calculated as requested: - overlap integrals - dipole length integrals - Geometrical derivatives of overlap integrals - Geometrical derivatives of one-electron Hamiltonian integrals Center of mass (bohr): 0.000000000000 0.000000000000 0.000000000000 Operator center (bohr): 0.000000000000 0.000000000000 0.000000000000 Gauge origin (bohr): 0.000000000000 0.000000000000 0.000000000000 Dipole origin (bohr): 0.000000000000 0.000000000000 0.000000000000 ************************************************************************ ************************** Output from HERINT ************************** ************************************************************************ Nuclear contribution to dipole moments -------------------------------------- au Debye C m (/(10**-30) z 0.21816954 0.55453164 1.84971843 Threshold for neglecting two-electron integrals: 1.00D-12 HERMIT - Number of two-electron integrals written: 28697 ( 26.5% ) HERMIT - Megabytes written: 0.330 Total CPU time used in HERMIT: 0.09 seconds Total wall time used in HERMIT: 0.07 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: 6 2 2 0 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 -26.389175 -7.773590 -1.796923 -0.765023 -0.345017 -0.115372 Huckel EWMO eigenvalues for symmetry : 2 -0.820799 -0.219101 Huckel EWMO eigenvalues for symmetry : 3 -0.820799 -0.219101 ********************************************************************** *SIRIUS* a direct, restricted step, second order MCSCF program * ********************************************************************** Date and time (Linux) : Wed Oct 9 15:30:21 2019 Host name : nazare063.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 14 @ 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 30 | 16 6 6 2 @ Number of basis functions 30 | 16 6 6 2 ** Automatic occupation of RHF orbitals ** -- Initial occupation of symmetries is determined from extended Huckel guess. -- Initial occupation of symmetries is : @ Occupied SCF orbitals 7 | 5 1 1 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 14 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 -123.126502056 3.14D+00 -1.23D+02 5 1 1 0 Virial theorem: -V/T = 1.986535 @ MULPOP B -0.07; F 0.07; 1 Level shift: doubly occupied orbital energies shifted by -2.00D-01 ----------------------------------------------------------------------------- @ 2 -123.561274179 9.41D-01 -4.35D-01 5 1 1 0 Virial theorem: -V/T = 1.962284 @ MULPOP B -0.38; F 0.38; 2 Level shift: doubly occupied orbital energies shifted by -1.00D-01 ----------------------------------------------------------------------------- @ 3 -123.593731571 2.34D-01 -3.25D-02 5 1 1 0 Virial theorem: -V/T = 1.975452 @ MULPOP B -0.56; F 0.56; 3 Level shift: doubly occupied orbital energies shifted by -2.50D-02 ----------------------------------------------------------------------------- @ 4 -123.597247345 5.68D-02 -3.52D-03 5 1 1 0 Virial theorem: -V/T = 1.973001 @ MULPOP B -0.54; F 0.54; ----------------------------------------------------------------------------- @ 5 -123.597529523 1.08D-02 -2.82D-04 5 1 1 0 Virial theorem: -V/T = 1.973473 @ MULPOP B -0.56; F 0.56; ----------------------------------------------------------------------------- @ 6 -123.597547529 1.54D-03 -1.80D-05 5 1 1 0 Virial theorem: -V/T = 1.973406 @ MULPOP B -0.56; F 0.56; ----------------------------------------------------------------------------- @ 7 -123.597547950 2.75D-04 -4.21D-07 5 1 1 0 Virial theorem: -V/T = 1.973417 @ MULPOP B -0.57; F 0.57; ----------------------------------------------------------------------------- @ 8 -123.597547958 2.84D-05 -8.27D-09 5 1 1 0 Virial theorem: -V/T = 1.973415 @ MULPOP B -0.57; F 0.57; ----------------------------------------------------------------------------- @ 9 -123.597547958 2.17D-06 -8.76D-11 5 1 1 0 Virial theorem: -V/T = 1.973415 @ MULPOP B -0.57; F 0.57; ----------------------------------------------------------------------------- @ 10 -123.597547958 3.33D-07 -3.98D-13 5 1 1 0 @ *** DIIS converged in 10 iterations ! @ Converged SCF energy, gradient: -123.597547958345 3.33D-07 - total time used in SIRFCK : 0.00 seconds *** SCF orbital energy analysis *** Only the 20 lowest virtual orbital energies printed in each symmetry. Number of electrons : 14 Orbital occupations : 5 1 1 0 Sym Hartree-Fock orbital energies 1 A1 -26.45501000 -7.67089837 -1.94131004 -1.00594632 -0.35582007 0.23785350 0.45402736 0.88355653 0.92419701 1.41261296 1.76820331 2.39442715 3.00155823 3.85173491 5.34800829 8.00029939 2 B1 -0.95110162 0.18004567 0.55790156 1.23734639 1.41877382 4.26536017 3 B2 -0.95110162 0.18004567 0.55790156 1.23734639 1.41877382 4.26536017 4 A2 0.88355653 3.85173491 E(LUMO) : 0.18004567 au (symmetry 3) - E(HOMO) : -0.35582007 au (symmetry 1) ------------------------------------------ gap : 0.53586574 au --- Writing SIRIFC interface file CPU and wall time for SCF : 0.030 0.007 .-----------------------------------. | --- Final results from SIRIUS --- | `-----------------------------------' @ Spin multiplicity: 1 @ Spatial symmetry: 1 ( irrep A1 in C2v ) @ Total charge of molecule: 0 @ Final HF energy: -123.597547958345 @ Nuclear repulsion: 28.125000000000 @ Electronic energy: -151.722547958345 @ Final gradient norm: 0.000000333065 Date and time (Linux) : Wed Oct 9 15:30:21 2019 Host name : nazare063.cluster INFO: Sorry, plot of MOs with Molden is only implemented for spherical GTOs File label for MO orbitals: 9Oct19 FOCKDIIS (Only coefficients > 0.0100 are printed.) Molecular orbitals for symmetry species 1 (A1 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 B :s -0.0006 1.0062 -0.0441 0.0093 -0.0441 -0.0772 0.2555 2 B :s -0.0018 0.0443 0.5394 -0.5412 0.5510 -0.2797 1.3282 3 B :s 0.0009 -0.0214 -0.3005 0.3304 0.3368 1.1818 -2.6233 4 B :pz -0.0015 0.0288 0.4625 -0.5362 -0.5798 0.1685 -1.0372 5 B :pz 0.0010 -0.0141 -0.2314 0.2923 0.1357 1.0844 1.0502 6 B :dxx 0.0003 -0.0027 -0.0184 0.0184 0.0150 -0.0625 0.2360 7 B :dyy 0.0003 -0.0027 -0.0184 0.0184 0.0150 -0.0625 0.2360 8 B :dzz -0.0002 0.0027 0.0517 -0.0537 -0.0335 0.0072 0.2027 9 F :s 1.0011 -0.0017 0.0086 -0.0141 -0.0102 0.0251 -0.0416 10 F :s 0.0078 0.0255 0.9874 0.2022 -0.1783 -0.1877 -0.1389 11 F :s -0.0025 -0.0406 -0.4479 0.4878 0.0801 -0.8067 0.5156 12 F :pz -0.0026 -0.0230 -0.2584 0.9898 0.0857 -0.0927 0.0993 13 F :pz 0.0014 0.0186 0.1645 -0.2178 -0.0651 -0.0575 -0.3814 14 F :dxx -0.0011 -0.0009 0.0011 0.0030 0.0041 0.0155 -0.0115 15 F :dyy -0.0011 -0.0009 0.0011 0.0030 0.0041 0.0155 -0.0115 16 F :dzz -0.0005 0.0042 0.0227 -0.0223 -0.0106 0.0026 0.0134 Orbital 8 9 10 11 12 13 14 1 B :s -0.0000 -0.3059 0.9503 -0.2704 0.3679 1.6785 -0.0000 2 B :s -0.0000 -1.3649 4.3705 0.3261 0.0689 6.0796 -0.0000 3 B :s 0.0000 0.2315 -2.4379 1.4246 -0.7662 -3.7327 0.0000 4 B :pz -0.0000 0.0956 0.1803 -0.7373 -0.7136 3.6616 -0.0000 5 B :pz 0.0000 -0.5013 -0.6459 0.6368 0.5370 -1.5578 0.0000 6 B :dxx 0.4957 0.4312 -0.2222 -0.4782 0.5489 -0.1265 0.1135 7 B :dyy -0.4957 0.4312 -0.2222 -0.4782 0.5489 -0.1265 -0.1135 8 B :dzz -0.0000 -0.4669 -0.8801 -0.7284 -0.0649 0.6773 -0.0000 9 F :s -0.0000 -0.0348 -0.0595 0.3540 0.6469 0.1019 -0.0000 10 F :s -0.0000 -0.2593 -0.4257 1.5248 2.5383 0.1753 0.0000 11 F :s 0.0000 1.3163 0.6431 -1.3077 -3.0974 -4.3341 0.0000 12 F :pz 0.0000 0.4476 -0.5295 0.6547 -0.8136 0.9151 0.0000 13 F :pz -0.0000 -0.4855 1.8900 -0.9673 1.3527 0.6573 -0.0000 14 F :dxx 0.0214 0.0031 -0.0319 0.0811 0.0668 -0.1141 -0.5081 15 F :dyy -0.0214 0.0031 -0.0319 0.0811 0.0668 -0.1141 0.5081 16 F :dzz 0.0000 -0.0173 0.0006 0.0622 0.2295 0.3046 -0.0000 Orbital 15 1 B :s 2.9685 2 B :s 9.7788 3 B :s -5.6706 4 B :pz 4.5361 5 B :pz -2.2462 6 B :dxx -0.2615 7 B :dyy -0.2615 8 B :dzz 0.2623 9 F :s 0.3572 10 F :s 1.2611 11 F :s -6.1897 12 F :pz 0.6158 13 F :pz 2.1336 14 F :dxx 0.3020 15 F :dyy 0.3020 16 F :dzz -0.6308 Molecular orbitals for symmetry species 2 (B1 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 1 B :px -0.3821 -0.2958 1.8108 1.2104 -0.2625 1.1562 2 B :px 0.1800 -0.8720 -1.5394 -0.2373 -0.2680 -0.5024 3 B :dxz -0.0771 -0.0286 -0.1623 1.5717 0.0022 0.6143 4 F :px -0.9374 0.3335 -0.2708 -0.0987 -1.3272 0.0915 5 F :px 0.1345 0.2073 -0.1369 -1.5729 1.9096 -0.9194 6 F :dxz 0.0405 -0.0034 -0.0427 -0.0539 0.0409 1.0951 Molecular orbitals for symmetry species 3 (B2 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 1 B :py -0.3821 -0.2958 1.8108 1.2104 -0.2625 1.1562 2 B :py 0.1800 -0.8720 -1.5394 -0.2373 -0.2680 -0.5024 3 B :dyz -0.0771 -0.0286 -0.1623 1.5717 0.0022 0.6143 4 F :py -0.9374 0.3335 -0.2708 -0.0987 -1.3272 0.0915 5 F :py 0.1345 0.2073 -0.1369 -1.5729 1.9096 -0.9194 6 F :dyz 0.0405 -0.0034 -0.0427 -0.0539 0.0409 1.0951 Molecular orbitals for symmetry species 4 (A2 ) ------------------------------------------------ Orbital 1 2 1 B :dxy -0.9913 -0.2271 2 F :dxy -0.0428 1.0161 Total CPU time used in SIRIUS : 0.06 seconds Total wall time used in SIRIUS : 0.01 seconds Date and time (Linux) : Wed Oct 9 15:30:21 2019 Host name : nazare063.cluster NOTE: 1 informational messages have been issued. Check output, result, and error files for "INFO". NOTE: 1 warnings have been issued. Check output, result, and error files for "WARNING". .---------------------------------------. | End of Wave Function Section (SIRIUS) | `---------------------------------------' .------------------------------------------. | Starting in Coupled Cluster Section (CC) | `------------------------------------------' ******************************************************************************* ******************************************************************************* * * * * * START OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 65 Number of t2 amplitudes : 3837 Total number of amplitudes in ccsd : 3902 Iter. 1: Coupled cluster MP2 energy : -123.8399780053934904 Iter. 1: Coupled cluster CC2 energy : -123.8398666180486174 Iter. 2: Coupled cluster CC2 energy : -123.8414391998423270 Iter. 3: Coupled cluster CC2 energy : -123.8416975406868943 Iter. 4: Coupled cluster CC2 energy : -123.8416743605130819 Iter. 5: Coupled cluster CC2 energy : -123.8416727807143758 Iter. 6: Coupled cluster CC2 energy : -123.8416735009639780 Iter. 7: Coupled cluster CC2 energy : -123.8416734642209605 Iter. 8: Coupled cluster CC2 energy : -123.8416734300563462 Iter. 9: Coupled cluster CC2 energy : -123.8416734308775915 CC2 energy converged to within 0.10D-07 is -123.841673430878 Final 2-norm of the CC vector function: 2.24951389D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -123.5975479583 Total MP2 energy: -123.8399780054 Total CC2 energy: -123.8416734309 +--------------------------------------------+ ! 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: 3902 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 45 Start vector guessed from diagonal ... selected element no. 46 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 0.3597491494 9.7892723247 2 0.5668493770 15.4247561856 3 0.7448015670 20.2670816001 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -123.481924281435894 @@ 1 2 -123.274824053919801 @@ 1 3 -123.096871863866070 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.7893 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7867 % Double Excitation Contribution : 2.2133 % ||T1||/||T2|| : 6.6470 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 | 45 | | 0.986867 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 5 5 | 45 45 | 1035 | -0.050507 | | 1 1 1 1 | 2 1 5 5 | 46 45 | 1080 | 0.094398 | | 1 1 1 1 | 4 1 5 5 | 48 45 | 1173 | -0.031763 | | 2 1 2 1 | 2 1 1 5 | 57 45 | 1641 | -0.041690 | | 3 1 3 1 | 2 1 1 5 | 62 45 | 1936 | -0.041690 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9949 Printed all single excitations greater than 0.197774 Printed all double excitations greater than 0.029754 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.4248 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3832 % Double Excitation Contribution : 1.6168 % ||T1||/||T2|| : 7.8007 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 | 46 | | 0.984954 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 2 5 5 | 46 46 | 1081 | 0.053801 | | 2 2 1 1 | 1 1 5 5 | 21 21 | 2376 | 0.034467 | | 2 2 1 1 | 2 1 5 5 | 22 21 | 2397 | 0.047396 | | 2 2 1 1 | 2 2 5 5 | 22 22 | 2398 | -0.028848 | | 3 3 1 1 | 1 1 5 5 | 21 21 | 3117 | 0.034481 | | 3 3 1 1 | 2 1 5 5 | 22 21 | 3138 | 0.047400 | | 3 3 1 1 | 2 2 5 5 | 22 22 | 3139 | -0.028848 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9907 Printed all single excitations greater than 0.198377 Printed all double excitations greater than 0.025431 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 20.2671 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.6018 % Double Excitation Contribution : 3.3982 % ||T1||/||T2|| : 5.3318 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 56 | | -0.671484 | | 3 3 | 1 1 | 61 | | 0.671481 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 1 1 1 1 | 56 56 | 1596 | 0.052164 | | 3 2 3 2 | 4 1 1 1 | 64 56 | 2072 | -0.041120 | | 3 2 3 2 | 1 4 1 1 | 61 59 | 1889 | 0.041119 | | 3 3 3 3 | 1 1 1 1 | 61 61 | 1891 | -0.052166 | | 2 2 1 1 | 1 1 5 5 | 21 21 | 2376 | -0.038384 | | 3 3 1 1 | 1 1 5 5 | 21 21 | 3117 | 0.038382 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9558 Printed all single excitations greater than 0.196572 Printed all double excitations greater than 0.036868 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 7739 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 45 Start vector guessed from diagonal ... selected element no. 46 Start vector guessed from diagonal ... selected element no. 56 SYMMETRY CLASS NR. 1 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3289955296 8.9524237580 2 0.4550474479 12.3824709387 3 0.6991811364 19.0256865358 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -123.512677901325347 @@ 1 2 -123.386625982974010 @@ 1 3 -123.142492294444338 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.9524 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.5511 % Double Excitation Contribution (+/-): 0.0923 % / 0.3566 % ||T1||/||T2|| : 14.8912 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 | 45 | | 0.990512 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 5 5 | 46 45 | (-) 1080 | 0.032957 | | 1 1 1 1 | 4 1 5 5 | 48 45 | (-) 1173 | -0.022328 | | 2 1 2 1 | 2 1 1 5 | 57 45 | (-) 1641 | -0.019912 | | 3 1 3 1 | 2 1 1 5 | 62 45 | (-) 1936 | -0.019912 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9917 Printed all single excitations greater than 0.199551 Printed all double excitations greater than 0.013401 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.3825 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.8290 % Double Excitation Contribution (+/-): 0.0290 % / 0.1420 % ||T1||/||T2|| : 24.1609 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 | 46 | | 0.992870 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 5 5 | 46 45 | (-) 1080 | 0.010642 | | 1 1 1 1 | 4 2 5 5 | 48 46 | (-) 1174 | -0.010442 | | 2 2 1 1 | 2 1 5 5 | 22 21 | (-) 2397 | -0.014552 | | 3 3 1 1 | 2 1 5 5 | 22 21 | (-) 3138 | -0.014554 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9932 Printed all single excitations greater than 0.199829 Printed all double excitations greater than 0.008271 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.0257 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0273 % Double Excitation Contribution (+/-): 0.4248 % / 0.5479 % ||T1||/||T2|| : 10.0898 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 56 | | 0.656606 | | 2 2 | 2 1 | 57 | | -0.219951 | | 3 3 | 1 1 | 61 | | 0.656531 | | 3 3 | 2 1 | 62 | | -0.219932 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 4 1 1 1 | 59 56 | (-) 1767 | 0.021893 | | 3 2 3 2 | 1 1 1 1 | 61 56 | (+) 1886 | -0.035702 | | 3 3 3 3 | 4 1 1 1 | 64 61 | (-) 2077 | 0.021890 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9804 Printed all single excitations greater than 0.199025 Printed all double excitations greater than 0.019725 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 3268 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 21 Start vector guessed from diagonal ... selected element no. 22 Start vector guessed from diagonal ... selected element no.*** SYMMETRY CLASS NR. 2 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3033311790 8.2540612557 2 0.5645184323 15.3613279562 3 0.7639318109 20.7876420170 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -123.538342251838444 @@ 2 2 -123.277154998530463 @@ 2 3 -123.077741619964982 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.2541 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.6397 % Double Excitation Contribution : 2.3603 % ||T1||/||T2|| : 6.4318 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 5 | 21 | | 0.982862 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 3 3 4 | 15 36 | 1345 | -0.053430 | | 2 1 1 1 | 1 3 4 4 | 16 36 | 1346 | 0.081394 | | 2 1 1 1 | 2 3 4 4 | 17 36 | 1347 | -0.036527 | | 2 1 1 1 | 3 3 4 4 | 18 36 | 1348 | -0.053134 | | 2 1 1 1 | 5 5 1 4 | 5 38 | 1411 | 0.033775 | | 4 3 1 1 | 1 2 3 4 | 5 17 | 2795 | 0.036527 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9910 Printed all single excitations greater than 0.197626 Printed all double excitations greater than 0.030727 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.3613 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8004 % Double Excitation Contribution : 2.1996 % ||T1||/||T2|| : 6.6681 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 2 5 | 22 | | 0.982233 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 3 4 4 | 16 36 | 1346 | 0.101271 | | 2 1 1 1 | 5 5 1 4 | 5 38 | 1411 | -0.033166 | | 2 1 1 1 | 1 5 2 4 | 6 38 | 1412 | -0.029810 | | 2 1 1 1 | 2 5 2 4 | 7 38 | 1413 | -0.031169 | | 4 3 1 1 | 2 2 3 4 | 6 17 | 2796 | 0.029810 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9894 Printed all single excitations greater than 0.197788 Printed all double excitations greater than 0.029662 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 20.7876 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.6217 % Double Excitation Contribution : 4.3783 % ||T1||/||T2|| : 4.6733 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 4 | 16 | | -0.948680 | | 2 1 | 2 4 | 17 | | 0.217712 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 6 1 3 | 5 28 | 1031 | 0.083984 | | 2 1 1 1 | 1 6 2 3 | 6 28 | 1032 | -0.047288 | | 2 1 1 1 | 3 6 2 3 | 8 28 | 1034 | -0.057659 | | 2 1 1 1 | 5 6 2 3 | 10 28 | 1036 | 0.072975 | | 2 1 1 1 | 1 6 3 3 | 11 28 | 1037 | -0.044766 | | 2 1 1 1 | 3 6 3 3 | 13 28 | 1039 | -0.056936 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9852 Printed all single excitations greater than 0.195573 Printed all double excitations greater than 0.041849 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 6498 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 21 Start vector guessed from diagonal ... selected element no. 22 Start vector guessed from diagonal ... selected element no.*** SYMMETRY CLASS NR. 2 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2061983265 5.6109418866 2 0.5055825477 13.7576009557 3 0.7470995833 20.3296138054 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -123.635475104350760 @@ 2 2 -123.336090883163820 @@ 2 3 -123.094573847537362 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.6109 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.7332 % Double Excitation Contribution (+/-): 0.0478 % / 0.2190 % ||T1||/||T2|| : 19.3340 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 5 | 21 | | 0.953480 | | 2 1 | 2 5 | 22 | | -0.292436 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 3 3 4 | 15 36 | (-) 1345 | 0.011033 | | 2 1 1 1 | 1 3 4 4 | 16 36 | (-) 1346 | -0.022711 | | 2 1 1 1 | 3 3 4 4 | 18 36 | (-) 1348 | 0.011724 | | 1 1 2 1 | 7 3 1 4 | 32 36 | (-) 1362 | 0.011806 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9978 Printed all single excitations greater than 0.199733 Printed all double excitations greater than 0.010331 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.7576 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.7571 % Double Excitation Contribution (+/-): 0.0469 % / 0.1960 % ||T1||/||T2|| : 20.2672 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 5 | 21 | | 0.287283 | | 2 1 | 2 5 | 22 | | 0.955851 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 3 4 4 | 16 36 | (-) 1346 | -0.012563 | | 2 1 1 1 | 3 3 4 4 | 18 36 | (-) 1348 | 0.010517 | | 2 1 1 1 | 4 5 1 4 | 4 38 | (-) 1410 | 0.015107 | | 2 1 1 1 | 5 5 1 4 | 5 38 | (-) 1411 | -0.014631 | | 2 1 1 1 | 2 5 2 4 | 7 38 | (-) 1413 | 0.012674 | | 1 1 2 1 | 2 3 1 4 | 27 36 | (-) 1357 | 0.014682 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9986 Printed all single excitations greater than 0.199757 Printed all double excitations greater than 0.009856 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 20.3296 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4825 % Double Excitation Contribution (+/-): 0.5098 % / 1.0077 % ||T1||/||T2|| : 8.0558 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 4 | 16 | | -0.945697 | | 2 1 | 2 4 | 17 | | 0.271702 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 6 1 3 | 5 28 | (-) 1031 | -0.032728 | | 2 1 1 1 | 3 6 2 3 | 8 28 | (+) 1034 | -0.030444 | | 2 1 1 1 | 3 6 2 3 | 8 28 | (-) 1034 | 0.027932 | | 2 1 1 1 | 5 6 2 3 | 10 28 | (+) 1036 | 0.030845 | | 2 1 1 1 | 5 6 2 3 | 10 28 | (-) 1036 | -0.035686 | | 2 1 1 1 | 3 6 3 3 | 13 28 | (+) 1039 | -0.026156 | | 2 1 1 1 | 3 6 3 3 | 13 28 | (-) 1039 | 0.027870 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9872 Printed all single excitations greater than 0.198477 Printed all double excitations greater than 0.024638 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 3268 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 21 Start vector guessed from diagonal ... selected element no. 22 Start vector guessed from diagonal ... selected element no.*** SYMMETRY CLASS NR. 3 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3033311790 8.2540612557 2 0.5645184323 15.3613279562 3 0.7639318109 20.7876420170 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -123.538342251838444 @@ 3 2 -123.277154998530477 @@ 3 3 -123.077741619964982 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.2541 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.6397 % Double Excitation Contribution : 2.3603 % ||T1||/||T2|| : 6.4318 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 5 | 21 | | 0.982862 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 3 3 4 | 15 36 | 1345 | -0.053430 | | 3 1 1 1 | 1 3 4 4 | 16 36 | 1346 | 0.081394 | | 3 1 1 1 | 2 3 4 4 | 17 36 | 1347 | 0.036527 | | 3 1 1 1 | 3 3 4 4 | 18 36 | 1348 | -0.053134 | | 3 1 1 1 | 5 5 1 4 | 5 38 | 1411 | 0.033775 | | 4 2 1 1 | 1 2 3 4 | 5 17 | 2795 | 0.036527 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9910 Printed all single excitations greater than 0.197626 Printed all double excitations greater than 0.030727 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.3613 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8004 % Double Excitation Contribution : 2.1996 % ||T1||/||T2|| : 6.6681 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 2 5 | 22 | | 0.982233 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 3 4 4 | 16 36 | 1346 | 0.101271 | | 3 1 1 1 | 5 5 1 4 | 5 38 | 1411 | -0.033166 | | 3 1 1 1 | 1 5 2 4 | 6 38 | 1412 | 0.029810 | | 3 1 1 1 | 2 5 2 4 | 7 38 | 1413 | -0.031169 | | 4 2 1 1 | 2 2 3 4 | 6 17 | 2796 | 0.029810 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9894 Printed all single excitations greater than 0.197788 Printed all double excitations greater than 0.029662 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 20.7876 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.6217 % Double Excitation Contribution : 4.3783 % ||T1||/||T2|| : 4.6733 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 4 | 16 | | -0.948680 | | 3 1 | 2 4 | 17 | | 0.217712 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 6 1 3 | 5 28 | 1031 | 0.072975 | | 3 1 1 1 | 1 6 2 3 | 6 28 | 1032 | -0.044766 | | 3 1 1 1 | 3 6 2 3 | 8 28 | 1034 | -0.056936 | | 3 1 1 1 | 5 6 2 3 | 10 28 | 1036 | 0.083984 | | 3 1 1 1 | 1 6 3 3 | 11 28 | 1037 | -0.047288 | | 3 1 1 1 | 3 6 3 3 | 13 28 | 1039 | -0.057659 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9852 Printed all single excitations greater than 0.195573 Printed all double excitations greater than 0.041849 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 6498 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 21 Start vector guessed from diagonal ... selected element no. 22 Start vector guessed from diagonal ... selected element no.*** SYMMETRY CLASS NR. 3 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2061983265 5.6109418866 2 0.5055825477 13.7576009557 3 0.7470995833 20.3296138054 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -123.635475104350760 @@ 3 2 -123.336090883163834 @@ 3 3 -123.094573847537362 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.6109 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.7332 % Double Excitation Contribution (+/-): 0.0478 % / 0.2190 % ||T1||/||T2|| : 19.3340 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 5 | 21 | | 0.953480 | | 3 1 | 2 5 | 22 | | -0.292436 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 3 3 4 | 15 36 | (-) 1345 | 0.011033 | | 3 1 1 1 | 1 3 4 4 | 16 36 | (-) 1346 | -0.022711 | | 3 1 1 1 | 3 3 4 4 | 18 36 | (-) 1348 | 0.011724 | | 4 1 2 1 | 2 3 1 4 | 27 36 | (-) 1357 | 0.011806 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9978 Printed all single excitations greater than 0.199733 Printed all double excitations greater than 0.010331 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.7576 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.7571 % Double Excitation Contribution (+/-): 0.0469 % / 0.1960 % ||T1||/||T2|| : 20.2672 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 5 | 21 | | 0.287283 | | 3 1 | 2 5 | 22 | | 0.955851 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 3 4 4 | 16 36 | (-) 1346 | -0.012563 | | 3 1 1 1 | 3 3 4 4 | 18 36 | (-) 1348 | 0.010517 | | 3 1 1 1 | 4 5 1 4 | 4 38 | (-) 1410 | 0.015107 | | 3 1 1 1 | 5 5 1 4 | 5 38 | (-) 1411 | -0.014631 | | 3 1 1 1 | 2 5 2 4 | 7 38 | (-) 1413 | 0.012674 | | 1 1 3 1 | 5 3 1 4 | 32 36 | (-) 1362 | 0.014682 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9986 Printed all single excitations greater than 0.199757 Printed all double excitations greater than 0.009856 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 20.3296 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4825 % Double Excitation Contribution (+/-): 0.5098 % / 1.0077 % ||T1||/||T2|| : 8.0558 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 4 | 16 | | -0.945697 | | 3 1 | 2 4 | 17 | | 0.271702 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 6 1 3 | 5 28 | (-) 1031 | -0.035686 | | 3 1 1 1 | 3 6 2 3 | 8 28 | (-) 1034 | 0.027870 | | 3 1 1 1 | 5 6 2 3 | 10 28 | (-) 1036 | -0.032728 | | 3 1 1 1 | 3 6 3 3 | 13 28 | (+) 1039 | -0.030444 | | 3 1 1 1 | 3 6 3 3 | 13 28 | (-) 1039 | 0.027932 | | 2 2 3 1 | 1 5 1 4 | 16 20 | (+) 2866 | -0.030845 | | 2 2 3 1 | 4 5 1 4 | 19 20 | (+) 2869 | 0.026156 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9872 Printed all single excitations greater than 0.198477 Printed all double excitations greater than 0.024638 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 2764 Converging for 3 roots. Start vector guessed from diagonal ... selected element no.801 Start vector guessed from diagonal ... selected element no. 11 Start vector guessed from diagonal ... selected element no. 16 SYMMETRY CLASS NR. 4 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.7436291870 20.2351795167 2 0.7448026386 20.2671107592 3 0.8787489149 23.9119743487 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -123.098044243895046 @@ 4 2 -123.096870792289536 @@ 4 3 -122.962924515930609 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 20.2352 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.5654 % Double Excitation Contribution : 3.4346 % ||T1||/||T2|| : 5.3024 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 16 | | 0.669120 | | 3 2 | 1 1 | 11 | | -0.669120 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 3 3 4 | 6 36 | 2150 | 0.047248 | | 4 1 1 1 | 1 3 5 4 | 9 36 | 2153 | -0.039035 | | 3 1 2 1 | 1 3 1 4 | 11 36 | 2155 | 0.047248 | | 3 1 2 1 | 1 8 1 5 | 11 52 | 2475 | -0.047248 | | 2 1 3 1 | 1 8 1 5 | 16 52 | 2480 | -0.047248 | | 2 1 3 1 | 4 8 1 5 | 19 52 | 2483 | 0.039035 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9526 Printed all single excitations greater than 0.196535 Printed all double excitations greater than 0.037065 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 20.2671 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.7055 % Double Excitation Contribution : 4.2945 % ||T1||/||T2|| : 4.7207 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 16 | | 0.668359 | | 3 2 | 1 1 | 11 | | 0.668359 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 5 | 21 21 | 781 | 0.076408 | | 4 1 1 1 | 2 3 3 4 | 6 36 | 2150 | -0.054622 | | 3 1 2 1 | 1 3 1 4 | 11 36 | 2155 | -0.049228 | | 3 1 2 1 | 1 8 1 5 | 11 52 | 2475 | -0.049228 | | 2 1 3 1 | 1 8 1 5 | 16 52 | 2480 | -0.054622 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9540 Printed all single excitations greater than 0.195658 Printed all double excitations greater than 0.041447 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 23.9120 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 88.0149 % Double Excitation Contribution : 11.9851 % ||T1||/||T2|| : 2.7099 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 5 | 9 | | -0.935193 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 5 | 21 21 | 781 | -0.312512 | | 3 2 1 1 | 2 1 5 5 | 22 21 | 782 | 0.071772 | | 3 2 1 1 | 1 2 5 5 | 21 22 | 819 | 0.071772 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9912 Printed all single excitations greater than 0.187633 Printed all double excitations greater than 0.069239 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 5508 Converging for 3 roots. Start vector guessed from diagonal ... selected element no.*** Start vector guessed from diagonal ... selected element no. 11 Start vector guessed from diagonal ... selected element no. 16 SYMMETRY CLASS NR. 4 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.7207315910 19.6121042340 2 0.7415619279 20.1789265345 3 0.8477050980 23.0672291185 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -123.120941839912874 @@ 4 2 -123.100111503018155 @@ 4 3 -122.993968332874530 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 19.6121 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9600 % Double Excitation Contribution (+/-): 0.2973 % / 0.7427 % ||T1||/||T2|| : 9.7548 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 16 | | 0.658593 | | 2 3 | 2 1 | 17 | | -0.200808 | | 3 2 | 1 1 | 11 | | 0.658593 | | 3 2 | 2 1 | 12 | | -0.200808 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 3 3 4 | 6 36 | (-) 2150 | 0.021852 | | 2 1 3 1 | 1 8 1 5 | 16 52 | (-) 2480 | 0.021852 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9742 Printed all single excitations greater than 0.198957 Printed all double excitations greater than 0.020396 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 20.1789 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6580 % Double Excitation Contribution (+/-): 0.3337 % / 1.0083 % ||T1||/||T2|| : 8.5740 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 16 | | -0.675940 | | 3 2 | 1 1 | 11 | | 0.675940 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 5 | 21 21 | (-) 781 | -0.034163 | | 4 1 1 1 | 2 3 3 4 | 6 36 | (-) 2150 | 0.026554 | | 2 1 3 1 | 1 8 1 5 | 16 52 | (-) 2480 | -0.026554 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9573 Printed all single excitations greater than 0.198653 Printed all double excitations greater than 0.023169 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 23.0672 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.7579 % Double Excitation Contribution (+/-): 0.0366 % / 0.2055 % ||T1||/||T2|| : 20.2975 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 5 | 9 | | 0.982137 | +-----------------------------------------------------------------------------+ | 1 2 3 1 | 10 1 1 5 | 37 21 | (-) 797 | 0.013911 | | 3 1 1 2 | 1 1 5 1 | 21 26 | (-) 971 | -0.013911 | | 4 1 1 1 | 1 7 3 3 | 5 29 | (-) 2009 | 0.013719 | | 4 1 1 1 | 2 7 3 3 | 6 29 | (-) 2010 | -0.015690 | | 4 1 1 1 | 2 7 4 3 | 8 29 | (-) 2012 | 0.014445 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9827 Printed all single excitations greater than 0.199758 Printed all double excitations greater than 0.009842 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 65 Number of t2 amplitudes : 3837 Total number of amplitudes in ccsd : 3902 Iter. 1: Coupled cluster RSTAR energy : -123.8416734308775915 Iter. 1: Coupled cluster CCSD energy : -123.8483330218685410 Iter. 2: Coupled cluster CCSD energy : -123.8537284948661892 Iter. 3: Coupled cluster CCSD energy : -123.8535616958361061 Iter. 4: Coupled cluster CCSD energy : -123.8535498869704838 Iter. 5: Coupled cluster CCSD energy : -123.8535490431663249 Iter. 6: Coupled cluster CCSD energy : -123.8535425059488517 Iter. 7: Coupled cluster CCSD energy : -123.8535425413716382 Iter. 8: Coupled cluster CCSD energy : -123.8535425734522448 Iter. 9: Coupled cluster CCSD energy : -123.8535425751901187 CCSD energy converged to within 0.10D-07 is -123.853542575190 Final 2-norm of the CC vector function: 8.81822972D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -123.5975479583 Total RSTAR energy: -123.8416734309 Total CCSD energy: -123.8535425752 +--------------------------------------------+ ! 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: 3902 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 0.3590277673 9.7696425175 2 0.5606700014 15.2566068233 3 0.6060736116 16.4921019049 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -123.494514807911557 @@ 1 2 -123.292872573783612 @@ 1 3 -123.247468963586527 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.7696 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.9616 % Double Excitation Contribution : 4.0384 % ||T1||/||T2|| : 4.8747 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 | 45 | | 0.977611 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 5 5 | 45 45 | 1035 | -0.058788 | | 1 1 1 1 | 2 1 5 5 | 46 45 | 1080 | 0.131959 | | 1 1 1 1 | 4 1 5 5 | 48 45 | 1173 | -0.060959 | | 2 1 2 1 | 2 1 1 5 | 57 45 | 1641 | -0.054576 | | 3 1 3 1 | 2 1 1 5 | 62 45 | 1936 | -0.054576 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9931 Printed all single excitations greater than 0.195920 Printed all double excitations greater than 0.040191 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.2566 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.6309 % Double Excitation Contribution : 4.3691 % ||T1||/||T2|| : 4.6784 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 | 46 | | 0.970544 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 2 5 5 | 46 46 | 1081 | 0.088731 | | 2 2 1 1 | 1 1 5 5 | 21 21 | 2376 | 0.051822 | | 2 2 1 1 | 2 1 5 5 | 22 21 | 2397 | 0.083153 | | 2 2 1 1 | 2 2 5 5 | 22 22 | 2398 | -0.065508 | | 3 3 1 1 | 1 1 5 5 | 21 21 | 3117 | 0.051822 | | 3 3 1 1 | 2 1 5 5 | 22 21 | 3138 | 0.083153 | | 3 3 1 1 | 2 2 5 5 | 22 22 | 3139 | -0.065508 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9887 Printed all single excitations greater than 0.195582 Printed all double excitations greater than 0.041805 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.4921 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 17.2620 % Double Excitation Contribution : 82.7380 % ||T1||/||T2|| : 0.4568 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 3 5 | 47 | | -0.313080 | | 2 2 | 1 1 | 56 | | 0.184721 | | 3 3 | 1 1 | 61 | | -0.184721 | +-----------------------------------------------------------------------------+ | 2 2 1 1 | 1 1 5 5 | 21 21 | 2376 | 0.493946 | | 2 2 1 1 | 2 1 5 5 | 22 21 | 2397 | -0.401572 | | 3 3 1 1 | 1 1 5 5 | 21 21 | 3117 | -0.493946 | | 3 3 1 1 | 2 1 5 5 | 22 21 | 3138 | 0.401572 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9883 Printed all single excitations greater than 0.083095 Printed all double excitations greater than 0.181921 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 7739 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 0.3308192579 9.0020499296 2 0.4598220955 12.5123957095 3 0.6966556391 18.9569642585 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -123.522723317333003 @@ 1 2 -123.393720479669071 @@ 1 3 -123.156886936055997 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.0020 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1931 % Double Excitation Contribution (+/-): 0.1051 % / 0.7018 % ||T1||/||T2|| : 11.0871 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 | 45 | | 0.989063 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 5 5 | 46 45 | (-) 1080 | 0.048514 | | 1 1 1 1 | 4 1 5 5 | 48 45 | (-) 1173 | -0.033284 | | 2 1 2 1 | 2 1 1 5 | 57 45 | (-) 1641 | -0.027036 | | 3 1 3 1 | 2 1 1 5 | 62 45 | (-) 1936 | -0.027036 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9915 Printed all single excitations greater than 0.199191 Printed all double excitations greater than 0.017966 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.5124 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.5381 % Double Excitation Contribution (+/-): 0.0340 % / 0.4279 % ||T1||/||T2|| : 14.6805 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 | 46 | | 0.991589 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 5 5 | 46 45 | (-) 1080 | 0.019652 | | 1 1 1 1 | 4 2 5 5 | 48 46 | (-) 1174 | -0.016536 | | 2 2 1 1 | 2 1 5 5 | 22 21 | (-) 2397 | -0.033086 | | 3 3 1 1 | 2 1 5 5 | 22 21 | (-) 3138 | -0.033086 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9930 Printed all single excitations greater than 0.199538 Printed all double excitations greater than 0.013592 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 18.9570 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6499 % Double Excitation Contribution (+/-): 0.4509 % / 0.8992 % ||T1||/||T2|| : 8.5482 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 56 | | 0.652808 | | 2 2 | 2 1 | 57 | | -0.227067 | | 3 3 | 1 1 | 61 | | 0.652768 | | 3 3 | 2 1 | 62 | | -0.227054 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 61 56 | (+) 1886 | -0.030919 | | 2 2 1 1 | 2 1 5 5 | 22 21 | (-) 2397 | -0.026758 | | 3 3 1 1 | 2 1 5 5 | 22 21 | (-) 3138 | -0.026756 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9787 Printed all single excitations greater than 0.198645 Printed all double excitations greater than 0.023238 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 3268 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 0.3009333387 8.1888127000 2 0.5558521418 15.1255061952 3 0.7510902280 20.4382047712 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -123.552609236523978 @@ 2 2 -123.297690433360913 @@ 2 3 -123.102452347161929 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.1888 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.3745 % Double Excitation Contribution : 4.6255 % ||T1||/||T2|| : 4.5408 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 5 | 21 | | 0.971599 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 3 3 4 | 15 36 | 1345 | -0.073152 | | 2 1 1 1 | 1 3 4 4 | 16 36 | 1346 | 0.122567 | | 2 1 1 1 | 2 3 4 4 | 17 36 | 1347 | -0.048081 | | 2 1 1 1 | 3 3 4 4 | 18 36 | 1348 | -0.083689 | | 4 3 1 1 | 1 2 3 4 | 5 17 | 2795 | 0.048081 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9879 Printed all single excitations greater than 0.195320 Printed all double excitations greater than 0.043014 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.1255 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.1006 % Double Excitation Contribution : 7.8994 % ||T1||/||T2|| : 3.4145 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 2 5 | 22 | | 0.954086 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 3 4 4 | 16 36 | 1346 | 0.216440 | | 2 1 1 1 | 4 5 1 4 | 4 38 | 1410 | -0.059029 | | 2 1 1 1 | 5 5 1 4 | 5 38 | 1411 | -0.101100 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9853 Printed all single excitations greater than 0.191938 Printed all double excitations greater than 0.056212 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 20.4382 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 10.8217 % Double Excitation Contribution : 89.1783 % ||T1||/||T2|| : 0.3484 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 26 | | 0.308049 | | 2 1 | 3 5 | 23 | | 0.075492 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 3 3 4 | 15 36 | 1345 | 0.797588 | | 2 1 1 1 | 4 5 1 4 | 4 38 | 1410 | -0.466240 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9768 Printed all single excitations greater than 0.065793 Printed all double excitations greater than 0.188868 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 6498 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 0.2107432942 5.7346167479 2 0.5081175103 13.8265807953 3 0.7351045937 20.0032135331 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -123.642799280997579 @@ 2 2 -123.345425064937729 @@ 2 3 -123.118437981510127 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.7346 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.5239 % Double Excitation Contribution (+/-): 0.0494 % / 0.4267 % ||T1||/||T2|| : 14.4583 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 5 | 21 | | 0.953509 | | 2 1 | 2 5 | 22 | | -0.288796 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 3 3 4 | 15 36 | (-) 1345 | 0.018348 | | 2 1 1 1 | 1 3 4 4 | 16 36 | (-) 1346 | -0.035029 | | 2 1 1 1 | 3 3 4 4 | 18 36 | (-) 1348 | 0.020788 | | 1 1 2 1 | 7 3 1 4 | 32 36 | (-) 1362 | 0.015682 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9974 Printed all single excitations greater than 0.199523 Printed all double excitations greater than 0.013800 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.8266 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3816 % Double Excitation Contribution (+/-): 0.0653 % / 0.5531 % ||T1||/||T2|| : 12.6769 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 5 | 21 | | 0.280243 | | 2 1 | 2 5 | 22 | | 0.956086 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 3 4 4 | 16 36 | (-) 1346 | -0.023247 | | 2 1 1 1 | 3 3 4 4 | 18 36 | (-) 1348 | 0.016847 | | 2 1 1 1 | 4 5 1 4 | 4 38 | (-) 1410 | 0.033329 | | 2 1 1 1 | 5 5 1 4 | 5 38 | (-) 1411 | -0.026428 | | 2 1 1 1 | 2 5 2 4 | 7 38 | (-) 1413 | 0.023396 | | 1 1 2 1 | 2 3 1 4 | 27 36 | (-) 1357 | 0.024509 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9982 Printed all single excitations greater than 0.199381 Printed all double excitations greater than 0.015728 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 20.0032 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 36.7488 % Double Excitation Contribution (+/-): 0.3052 % / 62.9460 % ||T1||/||T2|| : 0.7622 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 26 | | 0.545697 | | 2 1 | 1 4 | 16 | | 0.236730 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 3 3 4 | 15 36 | (-) 1345 | 0.692302 | | 2 1 1 1 | 4 5 1 4 | 4 38 | (-) 1410 | -0.348313 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9769 Printed all single excitations greater than 0.121242 Printed all double excitations greater than 0.159061 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 3268 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 0.3009333387 8.1888127000 2 0.5558521418 15.1255061952 3 0.7510902280 20.4382047712 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -123.552609236523978 @@ 3 2 -123.297690433360913 @@ 3 3 -123.102452347161943 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.1888 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.3745 % Double Excitation Contribution : 4.6255 % ||T1||/||T2|| : 4.5408 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 5 | 21 | | 0.971599 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 3 3 4 | 15 36 | 1345 | -0.073152 | | 3 1 1 1 | 1 3 4 4 | 16 36 | 1346 | 0.122567 | | 3 1 1 1 | 2 3 4 4 | 17 36 | 1347 | 0.048081 | | 3 1 1 1 | 3 3 4 4 | 18 36 | 1348 | -0.083689 | | 4 2 1 1 | 1 2 3 4 | 5 17 | 2795 | 0.048081 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9879 Printed all single excitations greater than 0.195320 Printed all double excitations greater than 0.043014 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.1255 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.1006 % Double Excitation Contribution : 7.8994 % ||T1||/||T2|| : 3.4145 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 2 5 | 22 | | 0.954086 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 3 4 4 | 16 36 | 1346 | 0.216440 | | 3 1 1 1 | 4 5 1 4 | 4 38 | 1410 | -0.059029 | | 3 1 1 1 | 5 5 1 4 | 5 38 | 1411 | -0.101100 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9853 Printed all single excitations greater than 0.191938 Printed all double excitations greater than 0.056212 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 20.4382 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 10.8217 % Double Excitation Contribution : 89.1783 % ||T1||/||T2|| : 0.3484 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 28 | | 0.308049 | | 3 1 | 3 5 | 23 | | 0.075492 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 3 3 4 | 15 36 | 1345 | 0.797588 | | 3 1 1 1 | 4 5 1 4 | 4 38 | 1410 | -0.466240 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9768 Printed all single excitations greater than 0.065793 Printed all double excitations greater than 0.188868 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 6498 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 0.2107432942 5.7346167479 2 0.5081175103 13.8265807953 3 0.7351045937 20.0032135331 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -123.642799280997579 @@ 3 2 -123.345425064937714 @@ 3 3 -123.118437981510127 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.7346 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.5239 % Double Excitation Contribution (+/-): 0.0494 % / 0.4267 % ||T1||/||T2|| : 14.4583 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 5 | 21 | | 0.953509 | | 3 1 | 2 5 | 22 | | -0.288796 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 3 3 4 | 15 36 | (-) 1345 | 0.018348 | | 3 1 1 1 | 1 3 4 4 | 16 36 | (-) 1346 | -0.035029 | | 3 1 1 1 | 3 3 4 4 | 18 36 | (-) 1348 | 0.020788 | | 4 1 2 1 | 2 3 1 4 | 27 36 | (-) 1357 | 0.015682 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9974 Printed all single excitations greater than 0.199523 Printed all double excitations greater than 0.013800 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.8266 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3816 % Double Excitation Contribution (+/-): 0.0653 % / 0.5531 % ||T1||/||T2|| : 12.6769 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 5 | 21 | | 0.280243 | | 3 1 | 2 5 | 22 | | 0.956086 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 3 4 4 | 16 36 | (-) 1346 | -0.023247 | | 3 1 1 1 | 3 3 4 4 | 18 36 | (-) 1348 | 0.016847 | | 3 1 1 1 | 4 5 1 4 | 4 38 | (-) 1410 | 0.033329 | | 3 1 1 1 | 5 5 1 4 | 5 38 | (-) 1411 | -0.026428 | | 3 1 1 1 | 2 5 2 4 | 7 38 | (-) 1413 | 0.023396 | | 1 1 3 1 | 5 3 1 4 | 32 36 | (-) 1362 | 0.024509 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9982 Printed all single excitations greater than 0.199381 Printed all double excitations greater than 0.015728 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 20.0032 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 36.7488 % Double Excitation Contribution (+/-): 0.3052 % / 62.9460 % ||T1||/||T2|| : 0.7622 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 28 | | 0.545697 | | 3 1 | 1 4 | 16 | | 0.236730 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 3 3 4 | 15 36 | (-) 1345 | 0.692302 | | 3 1 1 1 | 4 5 1 4 | 4 38 | (-) 1410 | -0.348313 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9769 Printed all single excitations greater than 0.121242 Printed all double excitations greater than 0.159061 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 2764 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 0.6060732662 16.4920925067 2 0.7417026294 20.1827552182 3 0.7552744595 20.5520635003 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -123.247469308961641 @@ 4 2 -123.111839945786841 @@ 4 3 -123.098268115732495 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.4921 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 11.5898 % Double Excitation Contribution : 88.4102 % ||T1||/||T2|| : 0.3621 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 16 | | -0.151355 | | 3 2 | 1 1 | 11 | | -0.151355 | | 4 1 | 1 5 | 9 | | -0.256537 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 5 | 21 21 | 781 | -0.809465 | | 3 2 1 1 | 2 1 5 5 | 22 21 | 782 | 0.329042 | | 3 2 1 1 | 1 2 5 5 | 21 22 | 819 | 0.329042 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9917 Printed all single excitations greater than 0.068087 Printed all double excitations greater than 0.188053 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 20.1828 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.0120 % Double Excitation Contribution : 6.9880 % ||T1||/||T2|| : 3.6483 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 16 | | 0.655397 | | 3 2 | 1 1 | 11 | | -0.655397 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 5 5 | 22 21 | 782 | 0.117573 | | 3 2 1 1 | 1 2 5 5 | 21 22 | 819 | -0.117573 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9417 Printed all single excitations greater than 0.192885 Printed all double excitations greater than 0.052870 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 20.5521 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.3956 % Double Excitation Contribution : 9.6044 % ||T1||/||T2|| : 3.0679 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 16 | | 0.641550 | | 3 2 | 1 1 | 11 | | 0.641550 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 5 | 21 21 | 781 | -0.213922 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9322 Printed all single excitations greater than 0.190153 Printed all double excitations greater than 0.061982 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 5508 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 0.5967095820 16.2372936971 2 0.7195178174 19.5790757746 3 0.7520832614 20.4652265840 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -123.256832993208832 @@ 4 2 -123.134024757812796 @@ 4 3 -123.101459313784886 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.2373 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 17.6120 % Double Excitation Contribution (+/-): 0.3764 % / 82.0116 % ||T1||/||T2|| : 0.4624 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 16 | | 0.284760 | | 3 2 | 1 1 | 11 | | -0.284760 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 5 | 21 21 | (-) 781 | 0.787441 | | 3 2 1 1 | 2 1 5 5 | 22 21 | (-) 782 | -0.305619 | | 3 2 1 1 | 1 2 5 5 | 21 22 | (-) 819 | -0.305619 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9844 Printed all single excitations greater than 0.083933 Printed all double excitations greater than 0.181536 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.5791 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4497 % Double Excitation Contribution (+/-): 0.3068 % / 1.2434 % ||T1||/||T2|| : 7.9690 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 16 | | 0.656620 | | 2 3 | 2 1 | 17 | | -0.207041 | | 3 2 | 1 1 | 11 | | 0.656620 | | 3 2 | 2 1 | 12 | | -0.207041 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 5 5 | 22 21 | (-) 782 | 0.038097 | | 3 2 1 1 | 1 2 5 5 | 21 22 | (-) 819 | -0.038097 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9752 Printed all single excitations greater than 0.198444 Printed all double excitations greater than 0.024902 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 20.4652 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8713 % Double Excitation Contribution (+/-): 0.3056 % / 2.8232 % ||T1||/||T2|| : 5.5644 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 16 | | -0.664614 | | 2 3 | 2 1 | 17 | | 0.197483 | | 3 2 | 1 1 | 11 | | 0.664614 | | 3 2 | 2 1 | 12 | | -0.197483 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 5 | 21 21 | (-) 781 | 0.124587 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9884 Printed all single excitations greater than 0.196846 Printed all double excitations greater than 0.035376 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 65 Number of t2 amplitudes : 3837 Total number of amplitudes in ccsd : 3902 Iter. 1: Coupled cluster RSTAR energy : -123.8535425751901187 Iter. 1: Coupled cluster CC3 energy : -123.8578342888703077 Iter. 2: Coupled cluster CC3 energy : -123.8578276735040760 Iter. 3: Coupled cluster CC3 energy : -123.8580332651885243 Iter. 4: Coupled cluster CC3 energy : -123.8580504000777296 Iter. 5: Coupled cluster CC3 energy : -123.8580478935357405 Iter. 6: Coupled cluster CC3 energy : -123.8580475992407486 Iter. 7: Coupled cluster CC3 energy : -123.8580476008809228 CC3 energy converged to within 0.10D-07 is -123.858047600881 Final 2-norm of the CC vector function: 3.22568557D-06 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -123.5975479583 Total RSTAR energy: -123.8535425752 Total CC3 energy: -123.8580476009 +--------------------------------------------+ ! 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: 3902 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= 0.606074 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3565396037 9.7019361432 2 0.5588976146 15.2083777262 3 0.5739783610 15.6187457094 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -123.501507997150370 @@ 1 2 -123.299149986233530 @@ 1 3 -123.284069239879571 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.7019 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.4337 % Double Excitation Contribution : 4.5663 % ||T1||/||T2|| : 4.5716 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 | 45 | | 0.975018 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 5 5 | 45 45 | 1035 | -0.066451 | | 1 1 1 1 | 2 1 5 5 | 46 45 | 1080 | 0.137710 | | 1 1 1 1 | 4 1 5 5 | 48 45 | 1173 | -0.061548 | | 2 1 2 1 | 2 1 1 5 | 57 45 | 1641 | -0.060015 | | 3 1 3 1 | 2 1 1 5 | 62 45 | 1936 | -0.060015 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9925 Printed all single excitations greater than 0.195380 Printed all double excitations greater than 0.042738 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.2084 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.1517 % Double Excitation Contribution : 4.8483 % ||T1||/||T2|| : 4.4301 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 | 46 | | 0.968524 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 2 5 5 | 46 46 | 1081 | 0.089431 | | 2 2 1 1 | 1 1 5 5 | 21 21 | 2376 | 0.058720 | | 2 2 1 1 | 2 1 5 5 | 22 21 | 2397 | 0.087397 | | 2 2 1 1 | 2 2 5 5 | 22 22 | 2398 | -0.068398 | | 3 3 1 1 | 1 1 5 5 | 21 21 | 3117 | 0.058720 | | 3 3 1 1 | 2 1 5 5 | 22 21 | 3138 | 0.087397 | | 3 3 1 1 | 2 2 5 5 | 22 22 | 3139 | -0.068398 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9887 Printed all single excitations greater than 0.195091 Printed all double excitations greater than 0.044038 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.6187 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 13.1452 % Double Excitation Contribution : 86.8548 % ||T1||/||T2|| : 0.3890 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 3 5 | 47 | | -0.283011 | | 2 2 | 1 1 | 56 | | 0.152852 | | 3 3 | 1 1 | 61 | | -0.152852 | +-----------------------------------------------------------------------------+ | 2 2 1 1 | 1 1 5 5 | 21 21 | 2376 | 0.513296 | | 2 2 1 1 | 2 1 5 5 | 22 21 | 2397 | -0.403853 | | 3 3 1 1 | 1 1 5 5 | 21 21 | 3117 | -0.513296 | | 3 3 1 1 | 2 1 5 5 | 22 21 | 3138 | 0.403853 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9899 Printed all single excitations greater than 0.072513 Printed all double excitations greater than 0.186392 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= 0.573978 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.356590 9.703310 2 0.558926 15.209160 3 0.574301 15.627520 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= 0.574301 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.356590 9.703299 2 0.558926 15.209154 3 0.574298 15.627445 Converged root to diff. 0.000003 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 3 -123.283749544040361 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.7033 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.4389 % Double Excitation Contribution : 4.5611 % ||T1||/||T2|| : 4.5743 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 | 45 | | 0.975044 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 5 5 | 45 45 | 1035 | -0.066367 | | 1 1 1 1 | 2 1 5 5 | 46 45 | 1080 | 0.137641 | | 1 1 1 1 | 4 1 5 5 | 48 45 | 1173 | -0.061560 | | 2 1 2 1 | 2 1 1 5 | 57 45 | 1641 | -0.059969 | | 3 1 3 1 | 2 1 1 5 | 62 45 | 1936 | -0.059969 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9925 Printed all single excitations greater than 0.195386 Printed all double excitations greater than 0.042714 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.2092 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.1555 % Double Excitation Contribution : 4.8445 % ||T1||/||T2|| : 4.4319 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 | 46 | | 0.968539 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 2 5 5 | 46 46 | 1081 | 0.089415 | | 2 2 1 1 | 1 1 5 5 | 21 21 | 2376 | 0.058683 | | 2 2 1 1 | 2 1 5 5 | 22 21 | 2397 | 0.087356 | | 2 2 1 1 | 2 2 5 5 | 22 22 | 2398 | -0.068386 | | 3 3 1 1 | 1 1 5 5 | 21 21 | 3117 | 0.058683 | | 3 3 1 1 | 2 1 5 5 | 22 21 | 3138 | 0.087356 | | 3 3 1 1 | 2 2 5 5 | 22 22 | 3139 | -0.068386 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9887 Printed all single excitations greater than 0.195095 Printed all double excitations greater than 0.044020 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.6274 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 13.1658 % Double Excitation Contribution : 86.8342 % ||T1||/||T2|| : 0.3894 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 3 5 | 47 | | -0.283261 | | 2 2 | 1 1 | 56 | | 0.152948 | | 3 3 | 1 1 | 61 | | -0.152948 | +-----------------------------------------------------------------------------+ | 2 2 1 1 | 1 1 5 5 | 21 21 | 2376 | 0.513117 | | 2 2 1 1 | 2 1 5 5 | 22 21 | 2397 | -0.403954 | | 3 3 1 1 | 1 1 5 5 | 21 21 | 3117 | -0.513117 | | 3 3 1 1 | 2 1 5 5 | 22 21 | 3138 | 0.403954 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9899 Printed all single excitations greater than 0.072569 Printed all double excitations greater than 0.186370 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= 0.558926 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.356609 9.703825 2 0.558937 15.209446 Converged root to diff. -0.000011 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -123.299110737374804 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.7038 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.4389 % Double Excitation Contribution : 4.5611 % ||T1||/||T2|| : 4.5743 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 | 45 | | 0.975043 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 5 5 | 45 45 | 1035 | -0.066367 | | 1 1 1 1 | 2 1 5 5 | 46 45 | 1080 | 0.137641 | | 1 1 1 1 | 4 1 5 5 | 48 45 | 1173 | -0.061560 | | 2 1 2 1 | 2 1 1 5 | 57 45 | 1641 | -0.059969 | | 3 1 3 1 | 2 1 1 5 | 62 45 | 1936 | -0.059969 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9925 Printed all single excitations greater than 0.195386 Printed all double excitations greater than 0.042714 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.2094 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.1555 % Double Excitation Contribution : 4.8445 % ||T1||/||T2|| : 4.4319 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 | 46 | | 0.968539 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 2 5 5 | 46 46 | 1081 | 0.089415 | | 2 2 1 1 | 1 1 5 5 | 21 21 | 2376 | 0.058683 | | 2 2 1 1 | 2 1 5 5 | 22 21 | 2397 | 0.087356 | | 2 2 1 1 | 2 2 5 5 | 22 22 | 2398 | -0.068386 | | 3 3 1 1 | 1 1 5 5 | 21 21 | 3117 | 0.058683 | | 3 3 1 1 | 2 1 5 5 | 22 21 | 3138 | 0.087356 | | 3 3 1 1 | 2 2 5 5 | 22 22 | 3139 | -0.068386 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9887 Printed all single excitations greater than 0.195095 Printed all double excitations greater than 0.044021 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.356609 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.356900 9.711750 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.356900 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.356900 9.711742 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 -123.501147654575362 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.7117 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.4751 % Double Excitation Contribution : 4.5249 % ||T1||/||T2|| : 4.5935 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 | 45 | | 0.975225 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 5 5 | 45 45 | 1035 | -0.065784 | | 1 1 1 1 | 2 1 5 5 | 46 45 | 1080 | 0.137241 | | 1 1 1 1 | 4 1 5 5 | 48 45 | 1173 | -0.061537 | | 2 1 2 1 | 2 1 1 5 | 57 45 | 1641 | -0.059630 | | 3 1 3 1 | 2 1 1 5 | 62 45 | 1936 | -0.059630 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9925 Printed all single excitations greater than 0.195423 Printed all double excitations greater than 0.042544 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 7739 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= 0.696656 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3282144060 8.9311683037 2 0.4600230925 12.5178651147 3 0.6986042513 19.0099886921 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -123.529833194926937 @@ 1 2 -123.398024508410913 @@ 1 3 -123.159443349609219 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.9312 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0905 % Double Excitation Contribution (+/-): 0.1202 % / 0.7893 % ||T1||/||T2|| : 10.4377 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 | 45 | | 0.988526 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 5 5 | 46 45 | (-) 1080 | 0.050370 | | 1 1 1 1 | 4 1 5 5 | 48 45 | (-) 1173 | -0.033957 | | 2 1 2 1 | 2 1 1 5 | 57 45 | (-) 1641 | -0.029687 | | 3 1 3 1 | 2 1 1 5 | 62 45 | (-) 1936 | -0.029687 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9913 Printed all single excitations greater than 0.199088 Printed all double excitations greater than 0.019074 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.5179 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4799 % Double Excitation Contribution (+/-): 0.0388 % / 0.4813 % ||T1||/||T2|| : 13.8298 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 | 46 | | 0.991413 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 5 5 | 46 45 | (-) 1080 | 0.021358 | | 1 1 1 1 | 4 2 5 5 | 48 46 | (-) 1174 | -0.016753 | | 2 2 1 1 | 2 1 5 5 | 22 21 | (-) 2397 | -0.034988 | | 3 3 1 1 | 2 1 5 5 | 22 21 | (-) 3138 | -0.034988 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9930 Printed all single excitations greater than 0.199479 Printed all double excitations greater than 0.014424 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.0100 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2759 % Double Excitation Contribution (+/-): 0.6037 % / 1.1204 % ||T1||/||T2|| : 7.5499 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 56 | | 0.651164 | | 2 2 | 2 1 | 57 | | -0.227832 | | 3 3 | 1 1 | 61 | | 0.651141 | | 3 3 | 2 1 | 62 | | -0.227825 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 61 56 | (+) 1886 | -0.038003 | | 2 2 1 1 | 2 1 5 5 | 22 21 | (-) 2397 | -0.031536 | | 3 3 1 1 | 2 1 5 5 | 22 21 | (-) 3138 | -0.031534 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9774 Printed all single excitations greater than 0.198268 Printed all double excitations greater than 0.026261 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= 0.698604 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.328212 8.931106 2 0.460023 12.517859 3 0.698608 19.010084 Converged root to diff. -0.000003 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 3 -123.159439853287125 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.9311 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0905 % Double Excitation Contribution (+/-): 0.1202 % / 0.7893 % ||T1||/||T2|| : 10.4377 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 | 45 | | 0.988526 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 5 5 | 46 45 | (-) 1080 | 0.050370 | | 1 1 1 1 | 4 1 5 5 | 48 45 | (-) 1173 | -0.033957 | | 2 1 2 1 | 2 1 1 5 | 57 45 | (-) 1641 | -0.029687 | | 3 1 3 1 | 2 1 1 5 | 62 45 | (-) 1936 | -0.029687 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9913 Printed all single excitations greater than 0.199088 Printed all double excitations greater than 0.019074 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.5179 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4799 % Double Excitation Contribution (+/-): 0.0388 % / 0.4813 % ||T1||/||T2|| : 13.8298 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 | 46 | | 0.991413 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 5 5 | 46 45 | (-) 1080 | 0.021358 | | 1 1 1 1 | 4 2 5 5 | 48 46 | (-) 1174 | -0.016753 | | 2 2 1 1 | 2 1 5 5 | 22 21 | (-) 2397 | -0.034988 | | 3 3 1 1 | 2 1 5 5 | 22 21 | (-) 3138 | -0.034988 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9930 Printed all single excitations greater than 0.199479 Printed all double excitations greater than 0.014424 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.0101 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2759 % Double Excitation Contribution (+/-): 0.6037 % / 1.1204 % ||T1||/||T2|| : 7.5499 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 56 | | 0.651164 | | 2 2 | 2 1 | 57 | | -0.227833 | | 3 3 | 1 1 | 61 | | 0.651141 | | 3 3 | 2 1 | 62 | | -0.227825 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 61 56 | (+) 1886 | -0.038003 | | 2 2 1 1 | 2 1 5 5 | 22 21 | (-) 2397 | -0.031536 | | 3 3 1 1 | 2 1 5 5 | 22 21 | (-) 3138 | -0.031534 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9774 Printed all single excitations greater than 0.198268 Printed all double excitations greater than 0.026261 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= 0.460023 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.328580 8.941108 2 0.460090 12.519699 Converged root to diff. -0.000068 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -123.397957105707263 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.9411 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0976 % Double Excitation Contribution (+/-): 0.1192 % / 0.7832 % ||T1||/||T2|| : 10.4792 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 | 45 | | 0.988566 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 5 5 | 46 45 | (-) 1080 | 0.050219 | | 1 1 1 1 | 4 1 5 5 | 48 45 | (-) 1173 | -0.033920 | | 2 1 2 1 | 2 1 1 5 | 57 45 | (-) 1641 | -0.029514 | | 3 1 3 1 | 2 1 1 5 | 62 45 | (-) 1936 | -0.029514 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9913 Printed all single excitations greater than 0.199096 Printed all double excitations greater than 0.018999 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.5197 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4834 % Double Excitation Contribution (+/-): 0.0384 % / 0.4781 % ||T1||/||T2|| : 13.8773 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 | 46 | | 0.991425 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 5 5 | 46 45 | (-) 1080 | 0.021233 | | 1 1 1 1 | 4 2 5 5 | 48 46 | (-) 1174 | -0.016741 | | 2 2 1 1 | 2 1 5 5 | 22 21 | (-) 2397 | -0.034897 | | 3 3 1 1 | 2 1 5 5 | 22 21 | (-) 3138 | -0.034897 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9930 Printed all single excitations greater than 0.199483 Printed all double excitations greater than 0.014375 Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.328580 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.328760 8.946014 Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.328760 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.328760 8.946009 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 -123.529287796703301 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.9460 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1012 % Double Excitation Contribution (+/-): 0.1187 % / 0.7800 % ||T1||/||T2|| : 10.5007 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 | 45 | | 0.988581 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 5 5 | 46 45 | (-) 1080 | 0.050140 | | 1 1 1 1 | 4 1 5 5 | 48 45 | (-) 1173 | -0.033907 | | 2 1 2 1 | 2 1 1 5 | 57 45 | (-) 1641 | -0.029424 | | 3 1 3 1 | 2 1 1 5 | 62 45 | (-) 1936 | -0.029424 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9913 Printed all single excitations greater than 0.199099 Printed all double excitations greater than 0.018961 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 3268 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= 0.751090 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2989340007 8.1344079454 2 0.5536350825 15.0651769429 3 0.7098103233 19.3149214228 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -123.559113600218851 @@ 2 2 -123.304412518346979 @@ 2 3 -123.148237277608345 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.1344 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.9202 % Double Excitation Contribution : 5.0798 % ||T1||/||T2|| : 4.3227 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 5 | 21 | | 0.969357 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 3 3 4 | 15 36 | 1345 | -0.082148 | | 2 1 1 1 | 1 3 4 4 | 16 36 | 1346 | 0.126667 | | 2 1 1 1 | 2 3 4 4 | 17 36 | 1347 | -0.048780 | | 2 1 1 1 | 3 3 4 4 | 18 36 | 1348 | -0.084987 | | 4 3 1 1 | 1 2 3 4 | 5 17 | 2795 | 0.048780 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9871 Printed all single excitations greater than 0.194854 Printed all double excitations greater than 0.045077 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.0652 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.0744 % Double Excitation Contribution : 8.9256 % ||T1||/||T2|| : 3.1943 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 2 5 | 22 | | 0.948937 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 3 4 4 | 16 36 | 1346 | 0.232897 | | 2 1 1 1 | 4 5 1 4 | 4 38 | 1410 | -0.061877 | | 2 1 1 1 | 5 5 1 4 | 5 38 | 1411 | -0.106554 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9848 Printed all single excitations greater than 0.190866 Printed all double excitations greater than 0.059751 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.3149 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 5.0722 % Double Excitation Contribution : 94.9278 % ||T1||/||T2|| : 0.2312 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 26 | | 0.199231 | | 2 1 | 1 5 | 21 | | 0.055197 | | 2 1 | 3 5 | 23 | | 0.072215 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 3 3 4 | 15 36 | 1345 | 0.843412 | | 2 1 1 1 | 4 5 1 4 | 4 38 | 1410 | -0.453119 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9821 Printed all single excitations greater than 0.045043 Printed all double excitations greater than 0.194862 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= 0.709810 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.298990 8.135923 2 0.553688 15.066605 3 0.710446 19.332209 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= 0.710446 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.298989 8.135902 2 0.553687 15.066585 3 0.710436 19.331948 Converged root to diff. 0.000010 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 3 -123.147611564512673 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.1359 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.9264 % Double Excitation Contribution : 5.0736 % ||T1||/||T2|| : 4.3255 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 5 | 21 | | 0.969388 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 3 3 4 | 15 36 | 1345 | -0.082003 | | 2 1 1 1 | 1 3 4 4 | 16 36 | 1346 | 0.126614 | | 2 1 1 1 | 2 3 4 4 | 17 36 | 1347 | -0.048768 | | 2 1 1 1 | 3 3 4 4 | 18 36 | 1348 | -0.084976 | | 4 3 1 1 | 1 2 3 4 | 5 17 | 2795 | 0.048768 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9871 Printed all single excitations greater than 0.194860 Printed all double excitations greater than 0.045049 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.0666 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.0838 % Double Excitation Contribution : 8.9162 % ||T1||/||T2|| : 3.1962 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 2 5 | 22 | | 0.948986 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 3 4 4 | 16 36 | 1346 | 0.232753 | | 2 1 1 1 | 4 5 1 4 | 4 38 | 1410 | -0.061857 | | 2 1 1 1 | 5 5 1 4 | 5 38 | 1411 | -0.106533 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9848 Printed all single excitations greater than 0.190876 Printed all double excitations greater than 0.059720 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.3319 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 5.1072 % Double Excitation Contribution : 94.8928 % ||T1||/||T2|| : 0.2320 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 26 | | 0.200010 | | 2 1 | 1 5 | 21 | | 0.055236 | | 2 1 | 3 5 | 23 | | 0.072288 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 3 3 4 | 15 36 | 1345 | 0.842868 | | 2 1 1 1 | 4 5 1 4 | 4 38 | 1410 | -0.453626 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9821 Printed all single excitations greater than 0.045198 Printed all double excitations greater than 0.194826 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= 0.553687 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.299186 8.141258 2 0.553872 15.071615 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= 0.553872 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.299186 8.141252 2 0.553871 15.071609 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 -123.304176127171957 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.1413 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.9495 % Double Excitation Contribution : 5.0505 % ||T1||/||T2|| : 4.3359 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 5 | 21 | | 0.969509 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 3 3 4 | 15 36 | 1345 | -0.081513 | | 2 1 1 1 | 1 3 4 4 | 16 36 | 1346 | 0.126428 | | 2 1 1 1 | 2 3 4 4 | 17 36 | 1347 | -0.048722 | | 2 1 1 1 | 3 3 4 4 | 18 36 | 1348 | -0.084948 | | 4 3 1 1 | 1 2 3 4 | 5 17 | 2795 | 0.048722 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9872 Printed all single excitations greater than 0.194884 Printed all double excitations greater than 0.044947 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.0716 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.1369 % Double Excitation Contribution : 8.8631 % ||T1||/||T2|| : 3.2067 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 2 5 | 22 | | 0.949260 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 3 4 4 | 16 36 | 1346 | 0.231898 | | 2 1 1 1 | 4 5 1 4 | 4 38 | 1410 | -0.061806 | | 2 1 1 1 | 5 5 1 4 | 5 38 | 1411 | -0.106289 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9849 Printed all single excitations greater than 0.190931 Printed all double excitations greater than 0.059542 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.299186 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.299468 8.148933 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.299468 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.299467 8.148925 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 -123.558580101673925 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.1489 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.9817 % Double Excitation Contribution : 5.0183 % ||T1||/||T2|| : 4.3505 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 5 | 21 | | 0.969676 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 3 3 4 | 15 36 | 1345 | -0.080800 | | 2 1 1 1 | 1 3 4 4 | 16 36 | 1346 | 0.126185 | | 2 1 1 1 | 2 3 4 4 | 17 36 | 1347 | -0.048672 | | 2 1 1 1 | 3 3 4 4 | 18 36 | 1348 | -0.084903 | | 4 3 1 1 | 1 2 3 4 | 5 17 | 2795 | 0.048672 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9873 Printed all single excitations greater than 0.194917 Printed all double excitations greater than 0.044803 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 6498 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= 0.735105 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2098858947 5.7112857200 2 0.5067064553 13.7881840356 3 0.6944946619 18.8981610754 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -123.648161706216797 @@ 2 2 -123.351341145626364 @@ 2 3 -123.163552939028150 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.7113 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4737 % Double Excitation Contribution (+/-): 0.0543 % / 0.4720 % ||T1||/||T2|| : 13.7485 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 5 | 21 | | 0.953769 | | 2 1 | 2 5 | 22 | | -0.287222 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 3 3 4 | 15 36 | (-) 1345 | 0.020772 | | 2 1 1 1 | 1 3 4 4 | 16 36 | (-) 1346 | -0.036086 | | 2 1 1 1 | 3 3 4 4 | 18 36 | (-) 1348 | 0.021285 | | 1 1 2 1 | 7 3 1 4 | 32 36 | (-) 1362 | 0.017494 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9973 Printed all single excitations greater than 0.199473 Printed all double excitations greater than 0.014509 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.7882 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2961 % Double Excitation Contribution (+/-): 0.0776 % / 0.6263 % ||T1||/||T2|| : 11.8769 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 5 | 21 | | 0.279891 | | 2 1 | 2 5 | 22 | | 0.955794 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 3 4 4 | 16 36 | (-) 1346 | -0.024213 | | 2 1 1 1 | 4 5 1 4 | 4 38 | (-) 1410 | 0.036347 | | 2 1 1 1 | 5 5 1 4 | 5 38 | (-) 1411 | -0.026828 | | 2 1 1 1 | 2 5 2 4 | 7 38 | (-) 1413 | 0.023844 | | 1 1 2 1 | 2 3 1 4 | 27 36 | (-) 1357 | 0.027384 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9979 Printed all single excitations greater than 0.199295 Printed all double excitations greater than 0.016780 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 18.8982 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 16.1681 % Double Excitation Contribution (+/-): 0.3444 % / 83.4875 % ||T1||/||T2|| : 0.4392 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 26 | | 0.386203 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 3 3 4 | 15 36 | (-) 1345 | 0.816426 | | 2 1 1 1 | 4 5 1 4 | 4 38 | (-) 1410 | -0.373210 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9772 Printed all single excitations greater than 0.080419 Printed all double excitations greater than 0.183120 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= 0.694495 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.209916 5.712096 2 0.506735 13.788965 3 0.695116 18.915079 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= 0.695116 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.209915 5.712084 2 0.506735 13.788954 3 0.695108 18.914855 Converged root to diff. 0.000008 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 3 -123.162939438686905 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.7121 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4739 % Double Excitation Contribution (+/-): 0.0543 % / 0.4718 % ||T1||/||T2|| : 13.7502 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 5 | 21 | | 0.953765 | | 2 1 | 2 5 | 22 | | -0.287237 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 3 3 4 | 15 36 | (-) 1345 | 0.020744 | | 2 1 1 1 | 1 3 4 4 | 16 36 | (-) 1346 | -0.036085 | | 2 1 1 1 | 3 3 4 4 | 18 36 | (-) 1348 | 0.021286 | | 1 1 2 1 | 7 3 1 4 | 32 36 | (-) 1362 | 0.017494 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9973 Printed all single excitations greater than 0.199473 Printed all double excitations greater than 0.014507 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.7890 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2963 % Double Excitation Contribution (+/-): 0.0776 % / 0.6260 % ||T1||/||T2|| : 11.8789 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 5 | 21 | | 0.279875 | | 2 1 | 2 5 | 22 | | 0.955799 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 3 4 4 | 16 36 | (-) 1346 | -0.024210 | | 2 1 1 1 | 4 5 1 4 | 4 38 | (-) 1410 | 0.036320 | | 2 1 1 1 | 5 5 1 4 | 5 38 | (-) 1411 | -0.026829 | | 2 1 1 1 | 2 5 2 4 | 7 38 | (-) 1413 | 0.023838 | | 1 1 2 1 | 2 3 1 4 | 27 36 | (-) 1357 | 0.027383 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9979 Printed all single excitations greater than 0.199295 Printed all double excitations greater than 0.016777 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 18.9149 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 16.3011 % Double Excitation Contribution (+/-): 0.3436 % / 83.3553 % ||T1||/||T2|| : 0.4413 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 26 | | 0.387796 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 3 3 4 | 15 36 | (-) 1345 | 0.815458 | | 2 1 1 1 | 4 5 1 4 | 4 38 | (-) 1410 | -0.373498 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9772 Printed all single excitations greater than 0.080749 Printed all double excitations greater than 0.182974 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= 0.506735 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.210088 5.716793 2 0.506918 13.793941 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= 0.506918 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.210088 5.716790 2 0.506918 13.793938 Converged root to diff. 0.000000 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -123.351129700637571 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.7168 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4770 % Double Excitation Contribution (+/-): 0.0540 % / 0.4690 % ||T1||/||T2|| : 13.7909 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 5 | 21 | | 0.953745 | | 2 1 | 2 5 | 22 | | -0.287346 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 3 3 4 | 15 36 | (-) 1345 | 0.020618 | | 2 1 1 1 | 1 3 4 4 | 16 36 | (-) 1346 | -0.036011 | | 2 1 1 1 | 3 3 4 4 | 18 36 | (-) 1348 | 0.021276 | | 1 1 2 1 | 7 3 1 4 | 32 36 | (-) 1362 | 0.017381 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9973 Printed all single excitations greater than 0.199476 Printed all double excitations greater than 0.014464 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.7939 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3016 % Double Excitation Contribution (+/-): 0.0767 % / 0.6217 % ||T1||/||T2|| : 11.9239 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 5 | 21 | | 0.279902 | | 2 1 | 2 5 | 22 | | 0.955816 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 3 4 4 | 16 36 | (-) 1346 | -0.024138 | | 2 1 1 1 | 4 5 1 4 | 4 38 | (-) 1410 | 0.036204 | | 2 1 1 1 | 5 5 1 4 | 5 38 | (-) 1411 | -0.026798 | | 2 1 1 1 | 2 5 2 4 | 7 38 | (-) 1413 | 0.023829 | | 1 1 2 1 | 2 3 1 4 | 27 36 | (-) 1357 | 0.027195 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9979 Printed all single excitations greater than 0.199300 Printed all double excitations greater than 0.016714 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.210088 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.210312 5.722894 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.210312 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.210312 5.722891 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 -123.647735222655101 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.7229 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4806 % Double Excitation Contribution (+/-): 0.0537 % / 0.4657 % ||T1||/||T2|| : 13.8392 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 5 | 21 | | 0.953735 | | 2 1 | 2 5 | 22 | | -0.287431 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 3 3 4 | 15 36 | (-) 1345 | 0.020452 | | 2 1 1 1 | 1 3 4 4 | 16 36 | (-) 1346 | -0.035923 | | 2 1 1 1 | 3 3 4 4 | 18 36 | (-) 1348 | 0.021264 | | 1 1 2 1 | 7 3 1 4 | 32 36 | (-) 1362 | 0.017254 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9973 Printed all single excitations greater than 0.199480 Printed all double excitations greater than 0.014414 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 3268 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= 0.751090 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2989340007 8.1344079454 2 0.5536350825 15.0651769429 3 0.7098103233 19.3149214228 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -123.559113600218851 @@ 3 2 -123.304412518347007 @@ 3 3 -123.148237277608359 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.1344 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.9202 % Double Excitation Contribution : 5.0798 % ||T1||/||T2|| : 4.3227 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 5 | 21 | | 0.969357 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 3 3 4 | 15 36 | 1345 | -0.082148 | | 3 1 1 1 | 1 3 4 4 | 16 36 | 1346 | 0.126667 | | 3 1 1 1 | 2 3 4 4 | 17 36 | 1347 | 0.048780 | | 3 1 1 1 | 3 3 4 4 | 18 36 | 1348 | -0.084987 | | 4 2 1 1 | 1 2 3 4 | 5 17 | 2795 | 0.048780 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9871 Printed all single excitations greater than 0.194854 Printed all double excitations greater than 0.045077 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.0652 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.0744 % Double Excitation Contribution : 8.9256 % ||T1||/||T2|| : 3.1943 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 2 5 | 22 | | 0.948937 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 3 4 4 | 16 36 | 1346 | 0.232897 | | 3 1 1 1 | 4 5 1 4 | 4 38 | 1410 | -0.061877 | | 3 1 1 1 | 5 5 1 4 | 5 38 | 1411 | -0.106554 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9848 Printed all single excitations greater than 0.190866 Printed all double excitations greater than 0.059751 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.3149 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 5.0722 % Double Excitation Contribution : 94.9278 % ||T1||/||T2|| : 0.2312 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 28 | | 0.199231 | | 3 1 | 1 5 | 21 | | 0.055197 | | 3 1 | 3 5 | 23 | | 0.072215 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 3 3 4 | 15 36 | 1345 | 0.843412 | | 3 1 1 1 | 4 5 1 4 | 4 38 | 1410 | -0.453119 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9821 Printed all single excitations greater than 0.045043 Printed all double excitations greater than 0.194862 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= 0.709810 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.298990 8.135923 2 0.553688 15.066605 3 0.710446 19.332209 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= 0.710446 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.298989 8.135902 2 0.553687 15.066585 3 0.710436 19.331948 Converged root to diff. 0.000010 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 3 -123.147611564512687 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.1359 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.9264 % Double Excitation Contribution : 5.0736 % ||T1||/||T2|| : 4.3255 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 5 | 21 | | 0.969388 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 3 3 4 | 15 36 | 1345 | -0.082003 | | 3 1 1 1 | 1 3 4 4 | 16 36 | 1346 | 0.126614 | | 3 1 1 1 | 2 3 4 4 | 17 36 | 1347 | 0.048768 | | 3 1 1 1 | 3 3 4 4 | 18 36 | 1348 | -0.084976 | | 4 2 1 1 | 1 2 3 4 | 5 17 | 2795 | 0.048768 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9871 Printed all single excitations greater than 0.194860 Printed all double excitations greater than 0.045049 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.0666 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.0838 % Double Excitation Contribution : 8.9162 % ||T1||/||T2|| : 3.1962 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 2 5 | 22 | | 0.948986 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 3 4 4 | 16 36 | 1346 | 0.232753 | | 3 1 1 1 | 4 5 1 4 | 4 38 | 1410 | -0.061857 | | 3 1 1 1 | 5 5 1 4 | 5 38 | 1411 | -0.106533 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9848 Printed all single excitations greater than 0.190876 Printed all double excitations greater than 0.059720 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.3319 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 5.1072 % Double Excitation Contribution : 94.8928 % ||T1||/||T2|| : 0.2320 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 28 | | 0.200010 | | 3 1 | 1 5 | 21 | | 0.055236 | | 3 1 | 3 5 | 23 | | 0.072288 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 3 3 4 | 15 36 | 1345 | 0.842868 | | 3 1 1 1 | 4 5 1 4 | 4 38 | 1410 | -0.453626 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9821 Printed all single excitations greater than 0.045198 Printed all double excitations greater than 0.194826 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= 0.553687 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.299186 8.141258 2 0.553872 15.071615 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= 0.553872 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.299186 8.141252 2 0.553871 15.071609 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 -123.304176127171985 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.1413 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.9495 % Double Excitation Contribution : 5.0505 % ||T1||/||T2|| : 4.3359 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 5 | 21 | | 0.969509 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 3 3 4 | 15 36 | 1345 | -0.081513 | | 3 1 1 1 | 1 3 4 4 | 16 36 | 1346 | 0.126428 | | 3 1 1 1 | 2 3 4 4 | 17 36 | 1347 | 0.048722 | | 3 1 1 1 | 3 3 4 4 | 18 36 | 1348 | -0.084948 | | 4 2 1 1 | 1 2 3 4 | 5 17 | 2795 | 0.048722 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9872 Printed all single excitations greater than 0.194884 Printed all double excitations greater than 0.044947 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.0716 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.1369 % Double Excitation Contribution : 8.8631 % ||T1||/||T2|| : 3.2067 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 2 5 | 22 | | 0.949260 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 3 4 4 | 16 36 | 1346 | 0.231898 | | 3 1 1 1 | 4 5 1 4 | 4 38 | 1410 | -0.061806 | | 3 1 1 1 | 5 5 1 4 | 5 38 | 1411 | -0.106289 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9849 Printed all single excitations greater than 0.190931 Printed all double excitations greater than 0.059542 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.299186 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.299468 8.148933 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.299468 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.299467 8.148925 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 -123.558580101673925 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.1489 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.9817 % Double Excitation Contribution : 5.0183 % ||T1||/||T2|| : 4.3505 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 5 | 21 | | 0.969676 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 3 3 4 | 15 36 | 1345 | -0.080800 | | 3 1 1 1 | 1 3 4 4 | 16 36 | 1346 | 0.126185 | | 3 1 1 1 | 2 3 4 4 | 17 36 | 1347 | 0.048672 | | 3 1 1 1 | 3 3 4 4 | 18 36 | 1348 | -0.084903 | | 4 2 1 1 | 1 2 3 4 | 5 17 | 2795 | 0.048672 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9873 Printed all single excitations greater than 0.194917 Printed all double excitations greater than 0.044803 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 6498 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= 0.735105 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2098858947 5.7112857200 2 0.5067064553 13.7881840356 3 0.6944946619 18.8981610754 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -123.648161706216797 @@ 3 2 -123.351341145626392 @@ 3 3 -123.163552939028165 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.7113 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4737 % Double Excitation Contribution (+/-): 0.0543 % / 0.4720 % ||T1||/||T2|| : 13.7485 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 5 | 21 | | 0.953769 | | 3 1 | 2 5 | 22 | | -0.287222 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 3 3 4 | 15 36 | (-) 1345 | 0.020772 | | 3 1 1 1 | 1 3 4 4 | 16 36 | (-) 1346 | -0.036086 | | 3 1 1 1 | 3 3 4 4 | 18 36 | (-) 1348 | 0.021285 | | 4 1 2 1 | 2 3 1 4 | 27 36 | (-) 1357 | 0.017494 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9973 Printed all single excitations greater than 0.199473 Printed all double excitations greater than 0.014509 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.7882 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2961 % Double Excitation Contribution (+/-): 0.0776 % / 0.6263 % ||T1||/||T2|| : 11.8769 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 5 | 21 | | 0.279891 | | 3 1 | 2 5 | 22 | | 0.955794 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 3 4 4 | 16 36 | (-) 1346 | -0.024213 | | 3 1 1 1 | 4 5 1 4 | 4 38 | (-) 1410 | 0.036347 | | 3 1 1 1 | 5 5 1 4 | 5 38 | (-) 1411 | -0.026828 | | 3 1 1 1 | 2 5 2 4 | 7 38 | (-) 1413 | 0.023844 | | 1 1 3 1 | 5 3 1 4 | 32 36 | (-) 1362 | 0.027384 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9979 Printed all single excitations greater than 0.199295 Printed all double excitations greater than 0.016780 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 18.8982 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 16.1681 % Double Excitation Contribution (+/-): 0.3444 % / 83.4875 % ||T1||/||T2|| : 0.4392 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 28 | | 0.386203 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 3 3 4 | 15 36 | (-) 1345 | 0.816426 | | 3 1 1 1 | 4 5 1 4 | 4 38 | (-) 1410 | -0.373210 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9772 Printed all single excitations greater than 0.080419 Printed all double excitations greater than 0.183120 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= 0.694495 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.209916 5.712096 2 0.506735 13.788965 3 0.695116 18.915079 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= 0.695116 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.209915 5.712084 2 0.506735 13.788954 3 0.695108 18.914855 Converged root to diff. 0.000008 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 3 -123.162939438686905 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.7121 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4739 % Double Excitation Contribution (+/-): 0.0543 % / 0.4718 % ||T1||/||T2|| : 13.7502 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 5 | 21 | | 0.953765 | | 3 1 | 2 5 | 22 | | -0.287237 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 3 3 4 | 15 36 | (-) 1345 | 0.020744 | | 3 1 1 1 | 1 3 4 4 | 16 36 | (-) 1346 | -0.036085 | | 3 1 1 1 | 3 3 4 4 | 18 36 | (-) 1348 | 0.021286 | | 4 1 2 1 | 2 3 1 4 | 27 36 | (-) 1357 | 0.017494 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9973 Printed all single excitations greater than 0.199473 Printed all double excitations greater than 0.014507 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.7890 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2963 % Double Excitation Contribution (+/-): 0.0776 % / 0.6260 % ||T1||/||T2|| : 11.8789 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 5 | 21 | | 0.279875 | | 3 1 | 2 5 | 22 | | 0.955799 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 3 4 4 | 16 36 | (-) 1346 | -0.024210 | | 3 1 1 1 | 4 5 1 4 | 4 38 | (-) 1410 | 0.036320 | | 3 1 1 1 | 5 5 1 4 | 5 38 | (-) 1411 | -0.026829 | | 3 1 1 1 | 2 5 2 4 | 7 38 | (-) 1413 | 0.023838 | | 1 1 3 1 | 5 3 1 4 | 32 36 | (-) 1362 | 0.027383 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9979 Printed all single excitations greater than 0.199295 Printed all double excitations greater than 0.016777 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 18.9149 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 16.3011 % Double Excitation Contribution (+/-): 0.3436 % / 83.3553 % ||T1||/||T2|| : 0.4413 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 28 | | 0.387796 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 3 3 4 | 15 36 | (-) 1345 | 0.815458 | | 3 1 1 1 | 4 5 1 4 | 4 38 | (-) 1410 | -0.373498 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9772 Printed all single excitations greater than 0.080749 Printed all double excitations greater than 0.182974 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= 0.506735 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.210088 5.716793 2 0.506918 13.793941 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= 0.506918 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.210088 5.716790 2 0.506918 13.793938 Converged root to diff. 0.000000 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -123.351129700637586 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.7168 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4770 % Double Excitation Contribution (+/-): 0.0540 % / 0.4690 % ||T1||/||T2|| : 13.7909 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 5 | 21 | | 0.953745 | | 3 1 | 2 5 | 22 | | -0.287346 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 3 3 4 | 15 36 | (-) 1345 | 0.020618 | | 3 1 1 1 | 1 3 4 4 | 16 36 | (-) 1346 | -0.036011 | | 3 1 1 1 | 3 3 4 4 | 18 36 | (-) 1348 | 0.021276 | | 4 1 2 1 | 2 3 1 4 | 27 36 | (-) 1357 | 0.017381 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9973 Printed all single excitations greater than 0.199476 Printed all double excitations greater than 0.014464 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.7939 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3016 % Double Excitation Contribution (+/-): 0.0767 % / 0.6217 % ||T1||/||T2|| : 11.9239 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 5 | 21 | | 0.279902 | | 3 1 | 2 5 | 22 | | 0.955816 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 3 4 4 | 16 36 | (-) 1346 | -0.024138 | | 3 1 1 1 | 4 5 1 4 | 4 38 | (-) 1410 | 0.036204 | | 3 1 1 1 | 5 5 1 4 | 5 38 | (-) 1411 | -0.026798 | | 3 1 1 1 | 2 5 2 4 | 7 38 | (-) 1413 | 0.023829 | | 1 1 3 1 | 5 3 1 4 | 32 36 | (-) 1362 | 0.027195 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9979 Printed all single excitations greater than 0.199300 Printed all double excitations greater than 0.016714 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.210088 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.210312 5.722894 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.210312 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.210312 5.722891 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 -123.647735222655101 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.7229 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4806 % Double Excitation Contribution (+/-): 0.0537 % / 0.4657 % ||T1||/||T2|| : 13.8392 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 5 | 21 | | 0.953735 | | 3 1 | 2 5 | 22 | | -0.287431 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 3 3 4 | 15 36 | (-) 1345 | 0.020452 | | 3 1 1 1 | 1 3 4 4 | 16 36 | (-) 1346 | -0.035923 | | 3 1 1 1 | 3 3 4 4 | 18 36 | (-) 1348 | 0.021264 | | 4 1 2 1 | 2 3 1 4 | 27 36 | (-) 1357 | 0.017254 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9973 Printed all single excitations greater than 0.199480 Printed all double excitations greater than 0.014414 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 2764 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= 0.755274 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5723639140 15.5748143707 2 0.7416101379 20.1802383970 3 0.7548867818 20.5415142542 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -123.285683686922098 @@ 4 2 -123.116437462957037 @@ 4 3 -123.103160819095990 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.5748 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 8.4989 % Double Excitation Contribution : 91.5011 % ||T1||/||T2|| : 0.3048 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 16 | | -0.122909 | | 3 2 | 1 1 | 11 | | -0.122909 | | 4 1 | 1 5 | 9 | | -0.227548 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 5 | 21 21 | 781 | -0.831387 | | 3 2 1 1 | 2 1 5 5 | 22 21 | 782 | 0.326059 | | 3 2 1 1 | 1 2 5 5 | 21 22 | 819 | 0.326059 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9929 Printed all single excitations greater than 0.058306 Printed all double excitations greater than 0.191312 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 20.1802 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.5669 % Double Excitation Contribution : 10.4331 % ||T1||/||T2|| : 2.9300 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 16 | | 0.643241 | | 3 2 | 1 1 | 11 | | -0.643241 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 5 5 | 22 21 | 782 | 0.160846 | | 3 2 1 1 | 1 2 5 5 | 21 22 | 819 | -0.160846 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9377 Printed all single excitations greater than 0.189280 Printed all double excitations greater than 0.064601 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 20.5415 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.9874 % Double Excitation Contribution : 9.0126 % ||T1||/||T2|| : 3.1774 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 16 | | 0.644878 | | 3 2 | 1 1 | 11 | | 0.644878 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 5 | 21 21 | 781 | -0.180397 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9297 Printed all single excitations greater than 0.190775 Printed all double excitations greater than 0.060042 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= 0.754887 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.572368 15.574935 2 0.741610 20.180241 3 0.754887 20.541512 Converged root to diff. 0.000000 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -123.103160890519476 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.5749 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 8.4990 % Double Excitation Contribution : 91.5010 % ||T1||/||T2|| : 0.3048 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 16 | | -0.122911 | | 3 2 | 1 1 | 11 | | -0.122911 | | 4 1 | 1 5 | 9 | | -0.227548 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 5 | 21 21 | 781 | -0.831387 | | 3 2 1 1 | 2 1 5 5 | 22 21 | 782 | 0.326058 | | 3 2 1 1 | 1 2 5 5 | 21 22 | 819 | 0.326058 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9929 Printed all single excitations greater than 0.058306 Printed all double excitations greater than 0.191312 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 20.1802 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.5669 % Double Excitation Contribution : 10.4331 % ||T1||/||T2|| : 2.9300 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 16 | | 0.643241 | | 3 2 | 1 1 | 11 | | -0.643241 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 5 5 | 22 21 | 782 | 0.160846 | | 3 2 1 1 | 1 2 5 5 | 21 22 | 819 | -0.160846 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9377 Printed all single excitations greater than 0.189280 Printed all double excitations greater than 0.064601 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 20.5415 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.9873 % Double Excitation Contribution : 9.0127 % ||T1||/||T2|| : 3.1773 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 16 | | 0.644877 | | 3 2 | 1 1 | 11 | | 0.644877 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 5 | 21 21 | 781 | -0.180400 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9297 Printed all single excitations greater than 0.190775 Printed all double excitations greater than 0.060042 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= 0.741610 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.572520 15.579057 2 0.741622 20.180549 Converged root to diff. -0.000011 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -123.116426050072874 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.5791 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 8.5042 % Double Excitation Contribution : 91.4958 % ||T1||/||T2|| : 0.3049 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 16 | | -0.122944 | | 3 2 | 1 1 | 11 | | -0.122944 | | 4 1 | 1 5 | 9 | | -0.227624 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 5 | 21 21 | 781 | -0.831334 | | 3 2 1 1 | 2 1 5 5 | 22 21 | 782 | 0.326087 | | 3 2 1 1 | 1 2 5 5 | 21 22 | 819 | 0.326087 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9929 Printed all single excitations greater than 0.058324 Printed all double excitations greater than 0.191307 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 20.1805 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.5732 % Double Excitation Contribution : 10.4268 % ||T1||/||T2|| : 2.9310 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 16 | | 0.643270 | | 3 2 | 1 1 | 11 | | -0.643270 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 5 5 | 22 21 | 782 | 0.160822 | | 3 2 1 1 | 1 2 5 5 | 21 22 | 819 | -0.160822 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9377 Printed all single excitations greater than 0.189286 Printed all double excitations greater than 0.064581 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.572520 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.574322 15.628101 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.574322 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.574304 15.627612 Converged root to diff. 0.000018 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -123.283743407737163 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.6276 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 8.6194 % Double Excitation Contribution : 91.3806 % ||T1||/||T2|| : 0.3071 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 16 | | -0.123737 | | 3 2 | 1 1 | 11 | | -0.123737 | | 4 1 | 1 5 | 9 | | -0.229214 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 5 | 21 21 | 781 | -0.830081 | | 3 2 1 1 | 2 1 5 5 | 22 21 | 782 | 0.326791 | | 3 2 1 1 | 1 2 5 5 | 21 22 | 819 | 0.326791 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9929 Printed all single excitations greater than 0.058718 Printed all double excitations greater than 0.191186 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 5508 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= 0.752083 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5604947563 15.2518381603 2 0.7207307430 19.6120811608 3 0.7513879433 20.4463060149 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -123.297552844619744 @@ 4 2 -123.137316857841213 @@ 4 3 -123.106659657617286 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.2518 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 11.7633 % Double Excitation Contribution (+/-): 0.4679 % / 87.7688 % ||T1||/||T2|| : 0.3651 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 16 | | 0.232665 | | 3 2 | 1 1 | 11 | | -0.232665 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 5 | 21 21 | (-) 781 | 0.820884 | | 3 2 1 1 | 2 1 5 5 | 22 21 | (-) 782 | -0.308979 | | 3 2 1 1 | 1 2 5 5 | 21 22 | (-) 819 | -0.308979 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9864 Printed all single excitations greater than 0.068595 Printed all double excitations greater than 0.187869 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.6121 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9389 % Double Excitation Contribution (+/-): 0.3974 % / 1.6637 % ||T1||/||T2|| : 6.8932 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 16 | | 0.654095 | | 2 3 | 2 1 | 17 | | -0.207139 | | 3 2 | 1 1 | 11 | | 0.654095 | | 3 2 | 2 1 | 12 | | -0.207139 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 5 5 | 22 21 | (-) 782 | 0.047634 | | 3 2 1 1 | 1 2 5 5 | 21 22 | (-) 819 | -0.047634 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9726 Printed all single excitations greater than 0.197928 Printed all double excitations greater than 0.028713 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 20.4463 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.0712 % Double Excitation Contribution (+/-): 0.3960 % / 2.5328 % ||T1||/||T2|| : 5.7571 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 16 | | -0.664261 | | 2 3 | 2 1 | 17 | | 0.200738 | | 3 2 | 1 1 | 11 | | 0.664261 | | 3 2 | 2 1 | 12 | | -0.200738 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 5 | 21 21 | (-) 781 | 0.103513 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9868 Printed all single excitations greater than 0.197049 Printed all double excitations greater than 0.034227 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= 0.751388 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.560503 15.252067 2 0.720730 19.612049 3 0.751387 20.446275 Converged root to diff. 0.000001 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -123.106660783701727 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.2521 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 11.7641 % Double Excitation Contribution (+/-): 0.4679 % / 87.7680 % ||T1||/||T2|| : 0.3651 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 16 | | 0.232674 | | 3 2 | 1 1 | 11 | | -0.232674 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 5 | 21 21 | (-) 781 | 0.820880 | | 3 2 1 1 | 2 1 5 5 | 22 21 | (-) 782 | -0.308978 | | 3 2 1 1 | 1 2 5 5 | 21 22 | (-) 819 | -0.308978 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9864 Printed all single excitations greater than 0.068598 Printed all double excitations greater than 0.187868 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.6120 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9389 % Double Excitation Contribution (+/-): 0.3974 % / 1.6637 % ||T1||/||T2|| : 6.8932 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 16 | | 0.654095 | | 2 3 | 2 1 | 17 | | -0.207139 | | 3 2 | 1 1 | 11 | | 0.654095 | | 3 2 | 2 1 | 12 | | -0.207139 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 5 5 | 22 21 | (-) 782 | 0.047634 | | 3 2 1 1 | 1 2 5 5 | 21 22 | (-) 819 | -0.047634 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9726 Printed all single excitations greater than 0.197928 Printed all double excitations greater than 0.028713 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 20.4463 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.0711 % Double Excitation Contribution (+/-): 0.3960 % / 2.5329 % ||T1||/||T2|| : 5.7570 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 16 | | -0.664261 | | 2 3 | 2 1 | 17 | | 0.200738 | | 3 2 | 1 1 | 11 | | 0.664261 | | 3 2 | 2 1 | 12 | | -0.200738 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 5 | 21 21 | (-) 781 | 0.103517 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9868 Printed all single excitations greater than 0.197049 Printed all double excitations greater than 0.034228 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= 0.720730 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.560862 15.261843 2 0.720735 19.612206 Converged root to diff. -0.000006 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -123.137312275897699 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.2618 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 11.7830 % Double Excitation Contribution (+/-): 0.4668 % / 87.7502 % ||T1||/||T2|| : 0.3655 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 16 | | 0.232860 | | 3 2 | 1 1 | 11 | | -0.232860 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 5 | 21 21 | (-) 781 | 0.820683 | | 3 2 1 1 | 2 1 5 5 | 22 21 | (-) 782 | -0.309099 | | 3 2 1 1 | 1 2 5 5 | 21 22 | (-) 819 | -0.309099 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9864 Printed all single excitations greater than 0.068653 Printed all double excitations greater than 0.187848 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.6122 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9424 % Double Excitation Contribution (+/-): 0.3965 % / 1.6610 % ||T1||/||T2|| : 6.8993 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 16 | | 0.654120 | | 2 3 | 2 1 | 17 | | -0.207127 | | 3 2 | 1 1 | 11 | | 0.654120 | | 3 2 | 2 1 | 12 | | -0.207127 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 5 5 | 22 21 | (-) 782 | 0.047616 | | 3 2 1 1 | 1 2 5 5 | 21 22 | (-) 819 | -0.047616 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9727 Printed all single excitations greater than 0.197932 Printed all double excitations greater than 0.028689 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.560862 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.562666 15.310909 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.562666 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.562648 15.310438 Converged root to diff. 0.000017 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -123.295399344983679 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.3104 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 11.9474 % Double Excitation Contribution (+/-): 0.4617 % / 87.5909 % ||T1||/||T2|| : 0.3684 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 16 | | 0.234456 | | 3 2 | 1 1 | 11 | | -0.234456 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 5 | 21 21 | (-) 781 | 0.819322 | | 3 2 1 1 | 2 1 5 5 | 22 21 | (-) 782 | -0.309622 | | 3 2 1 1 | 1 2 5 5 | 21 22 | (-) 819 | -0.309622 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9864 Printed all single excitations greater than 0.069130 Printed all double excitations greater than 0.187673 ******************************************************************************* ******************************************************************************* * * * * * SUMMARY OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* Total SCF energy: -123.5975479583 Total MP2 energy: -123.8399780054 Total CC2 energy: -123.8416734309 +=============================================================================+ | sym. | Exci. | CC2 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.3597491 | 9.78927 | 78955.811 | 97.79 | | ^1A1 | 2 | 0.5668494 | 15.42476 | 124409.057 | 98.38 | | ^1A1 | 3 | 0.7448016 | 20.26708 | 163465.048 | 96.60 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.3289955 | 8.95242 | 72206.172 | 99.55 | | ^3A1 | 2 | 0.4550474 | 12.38247 | 99871.370 | 99.83 | | ^3A1 | 3 | 0.6991811 | 19.02569 | 153452.521 | 99.03 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.3033312 | 8.25406 | 66573.498 | 97.64 | | ^1B1 | 2 | 0.5645184 | 15.36133 | 123897.474 | 97.80 | | ^1B1 | 3 | 0.7639318 | 20.78764 | 167663.651 | 95.62 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.2061983 | 5.61094 | 45255.301 | 99.73 | | ^3B1 | 2 | 0.5055825 | 13.75760 | 110962.542 | 99.76 | | ^3B1 | 3 | 0.7470996 | 20.32961 | 163969.404 | 98.48 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.3033312 | 8.25406 | 66573.498 | 97.64 | | ^1B2 | 2 | 0.5645184 | 15.36133 | 123897.474 | 97.80 | | ^1B2 | 3 | 0.7639318 | 20.78764 | 167663.651 | 95.62 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.2061983 | 5.61094 | 45255.301 | 99.73 | | ^3B2 | 2 | 0.5055825 | 13.75760 | 110962.542 | 99.76 | | ^3B2 | 3 | 0.7470996 | 20.32961 | 163969.404 | 98.48 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.7436292 | 20.23518 | 163207.740 | 96.57 | | ^1A2 | 2 | 0.7448026 | 20.26711 | 163465.283 | 95.71 | | ^1A2 | 3 | 0.8787489 | 23.91197 | 192863.092 | 88.01 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.7207316 | 19.61210 | 158182.299 | 98.96 | | ^3A2 | 2 | 0.7415619 | 20.17893 | 162754.029 | 98.66 | | ^3A2 | 3 | 0.8477051 | 23.06723 | 186049.762 | 99.76 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -123.4819242814 2 ^1A1 -123.2748240539 3 ^1A1 -123.0968718639 1 ^3A1 -123.5126779013 2 ^3A1 -123.3866259830 3 ^3A1 -123.1424922944 1 ^1B1 -123.5383422518 2 ^1B1 -123.2771549985 3 ^1B1 -123.0777416200 1 ^3B1 -123.6354751044 2 ^3B1 -123.3360908832 3 ^3B1 -123.0945738475 1 ^1B2 -123.5383422518 2 ^1B2 -123.2771549985 3 ^1B2 -123.0777416200 1 ^3B2 -123.6354751044 2 ^3B2 -123.3360908832 3 ^3B2 -123.0945738475 1 ^1A2 -123.0980442439 2 ^1A2 -123.0968707923 3 ^1A2 -122.9629245159 1 ^3A2 -123.1209418399 2 ^3A2 -123.1001115030 3 ^3A2 -122.9939683329 Total SCF energy: -123.5975479583 Total RSTAR energy: -123.8416734309 Total CCSD energy: -123.8535425752 +=============================================================================+ | sym. | Exci. | CCSD Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.3590278 | 9.76964 | 78797.486 | 95.96 | | ^1A1 | 2 | 0.5606700 | 15.25661 | 123052.841 | 95.63 | | ^1A1 | 3 | 0.6060736 | 16.49210 | 133017.781 | 17.26 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.3308193 | 9.00205 | 72606.434 | 99.19 | | ^3A1 | 2 | 0.4598221 | 12.51240 | 100919.284 | 99.54 | | ^3A1 | 3 | 0.6966556 | 18.95696 | 152898.238 | 98.65 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.3009333 | 8.18881 | 66047.233 | 95.37 | | ^1B1 | 2 | 0.5558521 | 15.12551 | 121995.443 | 92.10 | | ^1B1 | 3 | 0.7510902 | 20.43820 | 164845.249 | 10.82 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.2107433 | 5.73462 | 46252.806 | 99.52 | | ^3B1 | 2 | 0.5081175 | 13.82658 | 111518.902 | 99.38 | | ^3B1 | 3 | 0.7351046 | 20.00321 | 161336.808 | 36.75 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.3009333 | 8.18881 | 66047.233 | 95.37 | | ^1B2 | 2 | 0.5558521 | 15.12551 | 121995.443 | 92.10 | | ^1B2 | 3 | 0.7510902 | 20.43820 | 164845.249 | 10.82 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.2107433 | 5.73462 | 46252.806 | 99.52 | | ^3B2 | 2 | 0.5081175 | 13.82658 | 111518.902 | 99.38 | | ^3B2 | 3 | 0.7351046 | 20.00321 | 161336.808 | 36.75 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.6060733 | 16.49209 | 133017.705 | 11.59 | | ^1A2 | 2 | 0.7417026 | 20.18276 | 162784.910 | 93.01 | | ^1A2 | 3 | 0.7552745 | 20.55206 | 165763.582 | 90.40 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.5967096 | 16.23729 | 130962.614 | 17.61 | | ^3A2 | 2 | 0.7195178 | 19.57908 | 157915.906 | 98.45 | | ^3A2 | 3 | 0.7520833 | 20.46523 | 165063.195 | 96.87 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -123.4945148079 2 ^1A1 -123.2928725738 3 ^1A1 -123.2474689636 1 ^3A1 -123.5227233173 2 ^3A1 -123.3937204797 3 ^3A1 -123.1568869361 1 ^1B1 -123.5526092365 2 ^1B1 -123.2976904334 3 ^1B1 -123.1024523472 1 ^3B1 -123.6427992810 2 ^3B1 -123.3454250649 3 ^3B1 -123.1184379815 1 ^1B2 -123.5526092365 2 ^1B2 -123.2976904334 3 ^1B2 -123.1024523472 1 ^3B2 -123.6427992810 2 ^3B2 -123.3454250649 3 ^3B2 -123.1184379815 1 ^1A2 -123.2474693090 2 ^1A2 -123.1118399458 3 ^1A2 -123.0982681157 1 ^3A2 -123.2568329932 2 ^3A2 -123.1340247578 3 ^3A2 -123.1014593138 Total SCF energy: -123.5975479583 Total RSTAR energy: -123.8535425752 Total CC3 energy: -123.8580476009 +=============================================================================+ | sym. | Exci. | CC3 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.3568999 | 9.71174 | 78330.483 | 95.48 | | ^1A1 | 2 | 0.5589369 | 15.20945 | 122672.461 | 95.16 | | ^1A1 | 3 | 0.5742981 | 15.62745 | 126043.853 | 13.17 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.3287598 | 8.94601 | 72154.436 | 99.10 | | ^3A1 | 2 | 0.4600905 | 12.51970 | 100978.191 | 99.48 | | ^3A1 | 3 | 0.6986077 | 19.01008 | 153326.676 | 98.28 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.2994675 | 8.14893 | 65725.518 | 94.98 | | ^1B1 | 2 | 0.5538715 | 15.07161 | 121560.736 | 91.14 | | ^1B1 | 3 | 0.7104360 | 19.33195 | 155922.686 | 5.11 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.2103124 | 5.72289 | 46158.231 | 99.48 | | ^3B1 | 2 | 0.5069179 | 13.79394 | 111255.618 | 99.30 | | ^3B1 | 3 | 0.6951082 | 18.91486 | 152558.606 | 16.30 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.2994675 | 8.14893 | 65725.518 | 94.98 | | ^1B2 | 2 | 0.5538715 | 15.07161 | 121560.736 | 91.14 | | ^1B2 | 3 | 0.7104360 | 19.33195 | 155922.686 | 5.11 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.2103124 | 5.72289 | 46158.231 | 99.48 | | ^3B2 | 2 | 0.5069179 | 13.79394 | 111255.618 | 99.30 | | ^3B2 | 3 | 0.6951082 | 18.91486 | 152558.606 | 16.30 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.5743042 | 15.62761 | 126045.200 | 8.62 | | ^1A2 | 2 | 0.7416216 | 20.18055 | 162767.115 | 89.57 | | ^1A2 | 3 | 0.7548867 | 20.54151 | 165678.481 | 90.99 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.5626483 | 15.31044 | 123487.017 | 11.95 | | ^3A2 | 2 | 0.7207353 | 19.61221 | 158183.118 | 97.94 | | ^3A2 | 3 | 0.7513868 | 20.44628 | 164910.343 | 97.07 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -123.5011476546 2 ^1A1 -123.2991107374 3 ^1A1 -123.2837495440 1 ^3A1 -123.5292877967 2 ^3A1 -123.3979571057 3 ^3A1 -123.1594398533 1 ^1B1 -123.5585801017 2 ^1B1 -123.3041761272 3 ^1B1 -123.1476115645 1 ^3B1 -123.6477352227 2 ^3B1 -123.3511297006 3 ^3B1 -123.1629394387 1 ^1B2 -123.5585801017 2 ^1B2 -123.3041761272 3 ^1B2 -123.1476115645 1 ^3B2 -123.6477352227 2 ^3B2 -123.3511297006 3 ^3B2 -123.1629394387 1 ^1A2 -123.2837434077 2 ^1A2 -123.1164260501 3 ^1A2 -123.1031608905 1 ^3A2 -123.2953993450 2 ^3A2 -123.1373122759 3 ^3A2 -123.1066607837 1 a.u. = 27.21138 eV. 1 a.u. = 219474.62934 cm-1. ******************************************************************************* ******************************************************************************* * * * * * END OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* CPU and wall time for CC : 1239.095 164.058 Date and time (Linux) : Wed Oct 9 15:33:05 2019 Host name : nazare063.cluster .-------------------------------------. | End of Coupled Cluster Section (CC) | `-------------------------------------' Total CPU time used in DALTON: 20 minutes 39 seconds Total wall time used in DALTON: 2 minutes 44 seconds Date and time (Linux) : Wed Oct 9 15:33:05 2019 Host name : nazare063.cluster