************************************************************************ *************** 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 15:37:08 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-FC 2) /home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis Compilation information ----------------------- Who compiled | blondel-a Host | jaws.cluster System | Linux-3.10.0-862.9.1.el7.x86_64 CMake generator | Unix Makefiles Processor | x86_64 64-bit integers | ON MPI | OFF Fortran compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/ifort Fortran compiler version | ifort (IFORT) 18.0.3 20180410 C compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/icc C compiler version | icc (ICC) 18.0.3 20180410 C++ compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/icpc C++ compiler version | icpc (ICC) 18.0.3 20180410 Static linking | ON Last Git revision | 9303ffee678b31bc7478a34c517e03bc6fdd0083 Git branch | master Configuration time | 2018-07-26 15:11:23.544354 Content of the .dal input file ---------------------------------- **DALTON INPUT .RUN WAVE FUNCTIONS **INTEGRALS .DIPLEN .DEROVL .DERHAM **WAVE FUNCTIONS .CC *CC INP .CC2 .CCSD .CC3 .FREEZE 2 0 *CCEXCI .NCCEXCI 3 3 3 3 3 3 3 3 **END OF DALTON INPUT Content of the .mol file ---------------------------- BASIS cc-pVDZ CO/Scan Dalton Run w/o symmetry AtomTypes=2 Charge=0 Cartesian Charge=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: 0.04 seconds .----------------------------------. | End of Integral Section (HERMIT) | `----------------------------------' .--------------------------------------------. | Starting in Wave Function Section (SIRIUS) | `--------------------------------------------' NCCEXCI for singlet: 3 3 3 3 NCCEXCI for triplet: 3 3 3 3 *** Output from Huckel module : Using EWMO model: T Using EHT model: F Number of Huckel orbitals each symmetry: 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 15:37:08 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 -Implicit frozen core calculation -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 : 0.033 0.008 .-----------------------------------. | --- 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 15:37:08 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 : 0.02 seconds Date and time (Linux) : Wed Oct 9 15:37:08 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 * * * * * ******************************************************************************* ******************************************************************************* I am freezing! Freezing HF-orbital 1 of symmetry 1 and with orbital energy -26.4550 Freezing HF-orbital 2 of symmetry 1 and with orbital energy -7.6709 In total frozen-core per symmetry-class: 2 0 0 0 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 43 Number of t2 amplitudes : 1894 Total number of amplitudes in ccsd : 1937 Iter. 1: Coupled cluster MP2 energy : -123.8310913411640826 Iter. 1: Coupled cluster CC2 energy : -123.8309837159466582 Iter. 2: Coupled cluster CC2 energy : -123.8325197768216981 Iter. 3: Coupled cluster CC2 energy : -123.8327731890329488 Iter. 4: Coupled cluster CC2 energy : -123.8327524023224129 Iter. 5: Coupled cluster CC2 energy : -123.8327508020864087 Iter. 6: Coupled cluster CC2 energy : -123.8327514270586960 Iter. 7: Coupled cluster CC2 energy : -123.8327513934665660 Iter. 8: Coupled cluster CC2 energy : -123.8327513612683504 Iter. 9: Coupled cluster CC2 energy : -123.8327513618079365 CC2 energy converged to within 0.10D-07 is -123.832751361808 Final 2-norm of the CC vector function: 2.06613293D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -123.5975479583 Total MP2 energy: -123.8310913412 Total CC2 energy: -123.8327513618 +--------------------------------------------+ ! 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: 1937 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 23 Start vector guessed from diagonal ... selected element no. 24 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 0.3598691638 9.7925380810 2 0.5669826269 15.4283821011 3 0.7450056129 20.2726339722 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -123.472882198026213 @@ 1 2 -123.265768734901741 @@ 1 3 -123.087745748869736 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.7925 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7891 % Double Excitation Contribution : 2.2109 % ||T1||/||T2|| : 6.6506 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 23 | | 0.986867 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 3 3 | 23 23 | 276 | -0.050510 | | 1 1 1 1 | 2 1 3 3 | 24 23 | 299 | 0.094438 | | 1 1 1 1 | 4 1 3 3 | 26 23 | 348 | -0.031778 | | 2 1 2 1 | 2 1 1 3 | 35 23 | 618 | -0.041687 | | 3 1 3 1 | 2 1 1 3 | 40 23 | 803 | -0.041687 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9949 Printed all single excitations greater than 0.197777 Printed all double excitations greater than 0.029738 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.4284 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3858 % Double Excitation Contribution : 1.6142 % ||T1||/||T2|| : 7.8071 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 3 | 24 | | 0.984967 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 2 3 3 | 24 24 | 300 | 0.053825 | | 2 2 1 1 | 1 1 3 3 | 11 11 | 1012 | 0.034471 | | 2 2 1 1 | 2 1 3 3 | 12 11 | 1023 | 0.047418 | | 2 2 1 1 | 2 2 3 3 | 12 12 | 1024 | -0.028861 | | 3 3 1 1 | 1 1 3 3 | 11 11 | 1418 | 0.034483 | | 3 3 1 1 | 2 1 3 3 | 12 11 | 1429 | 0.047421 | | 3 3 1 1 | 2 2 3 3 | 12 12 | 1430 | -0.028861 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9908 Printed all single excitations greater than 0.198379 Printed all double excitations greater than 0.025410 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 20.2726 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.6058 % Double Excitation Contribution : 3.3942 % ||T1||/||T2|| : 5.3350 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 | 34 | | -0.671548 | | 3 3 | 1 1 | 39 | | 0.671539 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 1 1 1 1 | 34 34 | 595 | 0.052169 | | 3 2 3 2 | 4 1 1 1 | 42 34 | 895 | -0.041129 | | 3 2 3 2 | 1 4 1 1 | 39 37 | 778 | 0.041125 | | 3 3 3 3 | 1 1 1 1 | 39 39 | 780 | -0.052169 | | 2 2 1 1 | 1 1 3 3 | 11 11 | 1012 | -0.038376 | | 3 3 1 1 | 1 1 3 3 | 11 11 | 1418 | 0.038373 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9559 Printed all single excitations greater than 0.196577 Printed all double excitations greater than 0.036847 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 3831 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 23 Start vector guessed from diagonal ... selected element no. 24 Start vector guessed from diagonal ... selected element no. 34 SYMMETRY CLASS NR. 1 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3290637692 8.9542806526 2 0.4549127018 12.3788043114 3 0.6993921123 19.0314274802 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -123.503687592631806 @@ 1 2 -123.377838659980171 @@ 1 3 -123.133359249544469 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.9543 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.5521 % Double Excitation Contribution (+/-): 0.0920 % / 0.3559 % ||T1||/||T2|| : 14.9091 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 23 | | 0.990495 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 3 3 | 24 23 | (-) 299 | 0.032965 | | 1 1 1 1 | 4 1 3 3 | 26 23 | (-) 348 | -0.022333 | | 2 1 2 1 | 2 1 1 3 | 35 23 | (-) 618 | -0.019910 | | 3 1 3 1 | 2 1 1 3 | 40 23 | (-) 803 | -0.019910 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9917 Printed all single excitations greater than 0.199552 Printed all double excitations greater than 0.013385 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.3788 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.8303 % Double Excitation Contribution (+/-): 0.0287 % / 0.1410 % ||T1||/||T2|| : 24.2545 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 3 | 24 | | 0.992821 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 3 3 | 24 23 | (-) 299 | 0.010651 | | 1 1 1 1 | 4 2 3 3 | 26 24 | (-) 349 | -0.010436 | | 2 2 1 1 | 2 1 3 3 | 12 11 | (-) 1023 | -0.014548 | | 3 3 1 1 | 2 1 3 3 | 12 11 | (-) 1429 | -0.014551 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9931 Printed all single excitations greater than 0.199830 Printed all double excitations greater than 0.008239 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.0314 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0288 % Double Excitation Contribution (+/-): 0.4242 % / 0.5470 % ||T1||/||T2|| : 10.0980 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 | 34 | | 0.656686 | | 2 2 | 2 1 | 35 | | -0.219794 | | 3 3 | 1 1 | 39 | | 0.656512 | | 3 3 | 2 1 | 40 | | -0.219762 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 4 1 1 1 | 37 34 | (-) 700 | 0.021899 | | 3 2 3 2 | 1 1 1 1 | 39 34 | (+) 775 | -0.035701 | | 3 3 3 3 | 4 1 1 1 | 42 39 | (-) 900 | 0.021891 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9803 Printed all single excitations greater than 0.199026 Printed all double excitations greater than 0.019709 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1680 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 11 Start vector guessed from diagonal ... selected element no. 12 Start vector guessed from diagonal ... selected element no.481 SYMMETRY CLASS NR. 2 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3036081319 8.2615975272 2 0.5652147323 15.3802752423 3 0.7647227651 20.8091649748 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -123.529143229878116 @@ 2 2 -123.267536629486131 @@ 2 3 -123.068028596724361 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.2616 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.6411 % Double Excitation Contribution : 2.3589 % ||T1||/||T2|| : 6.4337 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 11 | | 0.982963 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 6 1 2 | 5 17 | 453 | -0.053471 | | 2 1 1 1 | 1 6 2 2 | 6 17 | 454 | 0.081537 | | 2 1 1 1 | 2 6 2 2 | 7 17 | 455 | -0.036511 | | 2 1 1 1 | 3 6 2 2 | 8 17 | 456 | -0.053155 | | 1 1 2 1 | 6 7 1 2 | 21 18 | 497 | 0.033745 | | 3 3 2 1 | 5 3 1 2 | 11 8 | 1327 | 0.036511 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9911 Printed all single excitations greater than 0.197627 Printed all double excitations greater than 0.030718 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.3803 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8034 % Double Excitation Contribution : 2.1966 % ||T1||/||T2|| : 6.6728 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 2 3 | 12 | | 0.982297 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 6 2 2 | 6 17 | 454 | 0.101234 | | 1 1 2 1 | 6 7 1 2 | 21 18 | 497 | -0.033226 | | 1 1 2 1 | 7 7 1 2 | 22 18 | 498 | -0.029850 | | 1 1 2 1 | 8 7 1 2 | 23 18 | 499 | -0.031211 | | 2 3 3 1 | 1 3 1 2 | 12 8 | 1328 | 0.029850 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9895 Printed all single excitations greater than 0.197791 Printed all double excitations greater than 0.029642 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 20.8092 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.6247 % Double Excitation Contribution : 4.3753 % ||T1||/||T2|| : 4.6750 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 6 | | -0.948787 | | 2 1 | 2 2 | 7 | | 0.217154 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 10 1 1 | 2 10 | 254 | 0.073015 | | 2 1 1 1 | 3 10 1 1 | 3 10 | 255 | -0.044799 | | 2 1 1 1 | 5 10 1 1 | 5 10 | 257 | -0.056961 | | 1 1 2 1 | 10 9 1 1 | 25 9 | 249 | 0.084036 | | 1 1 2 1 | 11 9 1 1 | 26 9 | 250 | -0.047318 | | 4 1 3 1 | 2 9 1 1 | 28 9 | 252 | -0.057685 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9852 Printed all single excitations greater than 0.195576 Printed all double excitations greater than 0.041835 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 3332 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 11 Start vector guessed from diagonal ... selected element no. 12 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 0.2063310410 5.6145532299 2 0.5058277058 13.7642720463 3 0.7478425933 20.3498321335 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -123.626420320853441 @@ 2 2 -123.326923656017229 @@ 2 3 -123.084908768556659 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.6146 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.7345 % Double Excitation Contribution (+/-): 0.0472 % / 0.2182 % ||T1||/||T2|| : 19.3827 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 11 | | 0.953562 | | 2 1 | 2 3 | 12 | | -0.292166 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 6 1 2 | 5 17 | (-) 453 | 0.011035 | | 2 1 1 1 | 1 6 2 2 | 6 17 | (-) 454 | -0.022725 | | 2 1 1 1 | 3 6 2 2 | 8 17 | (-) 456 | 0.011729 | | 1 1 2 1 | 7 6 1 2 | 22 17 | (-) 470 | 0.011806 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9978 Printed all single excitations greater than 0.199734 Printed all double excitations greater than 0.010305 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.7643 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.7589 % Double Excitation Contribution (+/-): 0.0461 % / 0.1950 % ||T1||/||T2|| : 20.3393 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 11 | | 0.287021 | | 2 1 | 2 3 | 12 | | 0.955931 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 6 2 2 | 6 17 | (-) 454 | -0.012565 | | 2 1 1 1 | 3 6 2 2 | 8 17 | (-) 456 | 0.010519 | | 1 1 2 1 | 2 6 1 2 | 17 17 | (-) 465 | 0.014680 | | 1 1 2 1 | 5 7 1 2 | 20 18 | (-) 496 | 0.015111 | | 1 1 2 1 | 6 7 1 2 | 21 18 | (-) 497 | -0.014642 | | 1 1 2 1 | 8 7 1 2 | 23 18 | (-) 499 | 0.012676 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9986 Printed all single excitations greater than 0.199759 Printed all double excitations greater than 0.009821 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 20.3498 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4846 % Double Excitation Contribution (+/-): 0.5087 % / 1.0066 % ||T1||/||T2|| : 8.0617 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 6 | | -0.945683 | | 2 1 | 2 2 | 7 | | 0.271406 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 10 1 1 | 2 10 | (+) 254 | 0.030853 | | 2 1 1 1 | 2 10 1 1 | 2 10 | (-) 254 | -0.035699 | | 2 1 1 1 | 5 10 1 1 | 5 10 | (+) 257 | -0.026164 | | 2 1 1 1 | 5 10 1 1 | 5 10 | (-) 257 | 0.027878 | | 1 1 2 1 | 10 9 1 1 | 25 9 | (-) 249 | -0.032737 | | 4 1 3 1 | 2 9 1 1 | 28 9 | (+) 252 | -0.030449 | | 4 1 3 1 | 2 9 1 1 | 28 9 | (-) 252 | 0.027941 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9871 Printed all single excitations greater than 0.198479 Printed all double excitations greater than 0.024620 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1680 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 11 Start vector guessed from diagonal ... selected element no. 12 Start vector guessed from diagonal ... selected element no.481 SYMMETRY CLASS NR. 3 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3036081319 8.2615975272 2 0.5652147323 15.3802752423 3 0.7647227651 20.8091649748 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -123.529143229878116 @@ 3 2 -123.267536629486145 @@ 3 3 -123.068028596724361 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.2616 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.6411 % Double Excitation Contribution : 2.3589 % ||T1||/||T2|| : 6.4337 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 11 | | 0.982963 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 6 1 2 | 5 17 | 453 | -0.053471 | | 3 1 1 1 | 1 6 2 2 | 6 17 | 454 | 0.081537 | | 3 1 1 1 | 2 6 2 2 | 7 17 | 455 | 0.036511 | | 3 1 1 1 | 3 6 2 2 | 8 17 | 456 | -0.053155 | | 1 1 3 1 | 4 7 1 2 | 21 18 | 497 | 0.033745 | | 3 2 2 1 | 5 3 1 2 | 11 8 | 1327 | 0.036511 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9911 Printed all single excitations greater than 0.197627 Printed all double excitations greater than 0.030718 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.3803 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8034 % Double Excitation Contribution : 2.1966 % ||T1||/||T2|| : 6.6728 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 2 3 | 12 | | 0.982297 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 6 2 2 | 6 17 | 454 | 0.101234 | | 1 1 3 1 | 4 7 1 2 | 21 18 | 497 | -0.033226 | | 1 1 3 1 | 5 7 1 2 | 22 18 | 498 | 0.029850 | | 1 1 3 1 | 6 7 1 2 | 23 18 | 499 | -0.031211 | | 2 2 3 1 | 1 3 1 2 | 12 8 | 1328 | 0.029850 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9895 Printed all single excitations greater than 0.197791 Printed all double excitations greater than 0.029642 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 20.8092 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.6247 % Double Excitation Contribution : 4.3753 % ||T1||/||T2|| : 4.6750 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 6 | | -0.948787 | | 3 1 | 2 2 | 7 | | 0.217154 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 10 1 1 | 2 10 | 254 | 0.084036 | | 3 1 1 1 | 3 10 1 1 | 3 10 | 255 | -0.047318 | | 3 1 1 1 | 5 10 1 1 | 5 10 | 257 | -0.057685 | | 1 1 3 1 | 8 9 1 1 | 25 9 | 249 | 0.073015 | | 1 1 3 1 | 9 9 1 1 | 26 9 | 250 | -0.044799 | | 1 1 3 1 | 11 9 1 1 | 28 9 | 252 | -0.056961 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9852 Printed all single excitations greater than 0.195576 Printed all double excitations greater than 0.041835 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 3332 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 11 Start vector guessed from diagonal ... selected element no. 12 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 0.2063310410 5.6145532299 2 0.5058277058 13.7642720463 3 0.7478425933 20.3498321335 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -123.626420320853455 @@ 3 2 -123.326923656017243 @@ 3 3 -123.084908768556673 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.6146 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.7345 % Double Excitation Contribution (+/-): 0.0472 % / 0.2182 % ||T1||/||T2|| : 19.3827 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 11 | | 0.953562 | | 3 1 | 2 3 | 12 | | -0.292166 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 6 1 2 | 5 17 | (-) 453 | 0.011035 | | 3 1 1 1 | 1 6 2 2 | 6 17 | (-) 454 | -0.022725 | | 3 1 1 1 | 3 6 2 2 | 8 17 | (-) 456 | 0.011729 | | 4 1 2 1 | 2 6 1 2 | 17 17 | (-) 465 | 0.011806 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9978 Printed all single excitations greater than 0.199734 Printed all double excitations greater than 0.010305 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.7643 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.7589 % Double Excitation Contribution (+/-): 0.0461 % / 0.1950 % ||T1||/||T2|| : 20.3393 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 11 | | 0.287021 | | 3 1 | 2 3 | 12 | | 0.955931 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 6 2 2 | 6 17 | (-) 454 | -0.012565 | | 3 1 1 1 | 3 6 2 2 | 8 17 | (-) 456 | 0.010519 | | 1 1 3 1 | 5 6 1 2 | 22 17 | (-) 470 | 0.014680 | | 1 1 3 1 | 3 7 1 2 | 20 18 | (-) 496 | 0.015111 | | 1 1 3 1 | 4 7 1 2 | 21 18 | (-) 497 | -0.014642 | | 1 1 3 1 | 6 7 1 2 | 23 18 | (-) 499 | 0.012676 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9986 Printed all single excitations greater than 0.199759 Printed all double excitations greater than 0.009821 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 20.3498 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4846 % Double Excitation Contribution (+/-): 0.5087 % / 1.0066 % ||T1||/||T2|| : 8.0617 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 6 | | -0.945683 | | 3 1 | 2 2 | 7 | | 0.271406 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 10 1 1 | 2 10 | (-) 254 | -0.032737 | | 3 1 1 1 | 5 10 1 1 | 5 10 | (+) 257 | -0.030449 | | 3 1 1 1 | 5 10 1 1 | 5 10 | (-) 257 | 0.027941 | | 1 1 3 1 | 8 9 1 1 | 25 9 | (-) 249 | -0.035699 | | 1 1 3 1 | 11 9 1 1 | 28 9 | (-) 252 | 0.027878 | | 4 2 1 1 | 1 2 1 3 | 1 12 | (+) 1381 | 0.026164 | | 2 2 3 1 | 3 1 1 3 | 14 11 | (+) 1378 | -0.030853 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9871 Printed all single excitations greater than 0.198479 Printed all double excitations greater than 0.024620 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1488 Converging for 3 roots. Start vector guessed from diagonal ... selected element no.307 Start vector guessed from diagonal ... selected element no. 7 Start vector guessed from diagonal ... selected element no. 12 SYMMETRY CLASS NR. 4 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.7438110334 20.2401278095 2 0.7450074201 20.2726831481 3 0.8788663116 23.9151688754 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -123.088940328405329 @@ 4 2 -123.087743941690078 @@ 4 3 -122.953885050162825 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 20.2401 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.5691 % Double Excitation Contribution : 3.4309 % ||T1||/||T2|| : 5.3054 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 | 12 | | -0.669156 | | 3 2 | 1 1 | 7 | | 0.669156 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 8 2 2 | 4 19 | 1076 | -0.047246 | | 4 1 1 1 | 1 11 2 3 | 3 33 | 1299 | -0.039044 | | 3 1 2 1 | 1 8 1 2 | 7 19 | 1079 | 0.039044 | | 3 1 2 1 | 3 8 1 2 | 9 19 | 1081 | -0.047246 | | 3 1 2 1 | 5 10 1 3 | 11 32 | 1291 | 0.047246 | | 2 1 3 1 | 5 10 1 3 | 16 32 | 1296 | 0.047246 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9526 Printed all single excitations greater than 0.196539 Printed all double excitations greater than 0.037045 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 20.2727 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.7096 % Double Excitation Contribution : 4.2904 % ||T1||/||T2|| : 4.7231 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 | 12 | | 0.668416 | | 3 2 | 1 1 | 7 | | 0.668416 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 3 | 11 11 | 291 | 0.076390 | | 4 1 1 1 | 2 8 2 2 | 4 19 | 1076 | -0.054624 | | 3 1 2 1 | 3 8 1 2 | 9 19 | 1081 | -0.049230 | | 3 1 2 1 | 5 10 1 3 | 11 32 | 1291 | -0.049230 | | 2 1 3 1 | 5 10 1 3 | 16 32 | 1296 | -0.054624 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9540 Printed all single excitations greater than 0.195663 Printed all double excitations greater than 0.041427 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 23.9152 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 88.0036 % Double Excitation Contribution : 11.9964 % ||T1||/||T2|| : 2.7085 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 3 | 5 | | -0.935158 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 3 | 11 11 | 291 | -0.312730 | | 3 2 1 1 | 2 1 3 3 | 12 11 | 292 | 0.071792 | | 3 2 1 1 | 1 2 3 3 | 11 12 | 319 | 0.071792 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9913 Printed all single excitations greater than 0.187620 Printed all double excitations greater than 0.069272 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 2960 Converging for 3 roots. Start vector guessed from diagonal ... selected element no.*** Start vector guessed from diagonal ... selected element no. 7 Start vector guessed from diagonal ... selected element no. 12 SYMMETRY CLASS NR. 4 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.7209060506 19.6168515222 2 0.7417977214 20.1853428031 3 0.8478557514 23.0713286052 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -123.111845311208342 @@ 4 2 -123.090953640407207 @@ 4 3 -122.984895610437036 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 19.6169 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9617 % Double Excitation Contribution (+/-): 0.2966 % / 0.7417 % ||T1||/||T2|| : 9.7628 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 | 12 | | 0.658580 | | 2 3 | 2 1 | 13 | | -0.200680 | | 3 2 | 1 1 | 7 | | 0.658580 | | 3 2 | 2 1 | 8 | | -0.200680 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 8 2 2 | 4 19 | (-) 1076 | 0.021850 | | 2 1 3 1 | 5 10 1 3 | 16 32 | (-) 1296 | 0.021850 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9741 Printed all single excitations greater than 0.198959 Printed all double excitations greater than 0.020379 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 20.1853 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6594 % Double Excitation Contribution (+/-): 0.3330 % / 1.0076 % ||T1||/||T2|| : 8.5786 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 | 12 | | 0.676000 | | 3 2 | 1 1 | 7 | | -0.676000 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 3 | 11 11 | (-) 291 | 0.034188 | | 4 1 1 1 | 2 8 2 2 | 4 19 | (-) 1076 | -0.026558 | | 2 1 3 1 | 5 10 1 3 | 16 32 | (-) 1296 | 0.026558 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9574 Printed all single excitations greater than 0.198655 Printed all double excitations greater than 0.023157 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 23.0713 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.7589 % Double Excitation Contribution (+/-): 0.0363 % / 0.2048 % ||T1||/||T2|| : 20.3402 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 3 | 5 | | 0.982085 | +-----------------------------------------------------------------------------+ | 1 2 3 1 | 10 1 1 3 | 27 11 | (-) 307 | 0.013917 | | 3 1 1 2 | 1 1 3 1 | 11 16 | (-) 431 | -0.013917 | | 4 1 1 1 | 1 2 2 2 | 3 13 | (-) 979 | 0.013715 | | 4 1 1 1 | 2 2 2 2 | 4 13 | (-) 980 | -0.015698 | | 4 1 1 1 | 2 2 3 2 | 6 13 | (-) 982 | 0.014452 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9826 Printed all single excitations greater than 0.199759 Printed all double excitations greater than 0.009821 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 43 Number of t2 amplitudes : 1894 Total number of amplitudes in ccsd : 1937 Iter. 1: Coupled cluster RSTAR energy : -123.8327513618079365 Iter. 1: Coupled cluster CCSD energy : -123.8397981111416044 Iter. 2: Coupled cluster CCSD energy : -123.8451992562565067 Iter. 3: Coupled cluster CCSD energy : -123.8450442900945774 Iter. 4: Coupled cluster CCSD energy : -123.8450361310875252 Iter. 5: Coupled cluster CCSD energy : -123.8450340615435863 Iter. 6: Coupled cluster CCSD energy : -123.8450276963369987 Iter. 7: Coupled cluster CCSD energy : -123.8450277446068668 Iter. 8: Coupled cluster CCSD energy : -123.8450277759719569 Iter. 9: Coupled cluster CCSD energy : -123.8450277762951117 CCSD energy converged to within 0.10D-07 is -123.845027776295 Final 2-norm of the CC vector function: 8.48879373D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -123.5975479583 Total RSTAR energy: -123.8327513618 Total CCSD energy: -123.8450277763 +--------------------------------------------+ ! 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: 1937 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 0.3591308656 9.7724479661 2 0.5607304668 15.2582521701 3 0.6054300438 16.4745895347 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -123.485896910672821 @@ 1 2 -123.284297309502278 @@ 1 3 -123.239597732474181 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.7724 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.9384 % Double Excitation Contribution : 4.0616 % ||T1||/||T2|| : 4.8601 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 23 | | 0.977481 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 3 3 | 23 23 | 276 | -0.059028 | | 1 1 1 1 | 2 1 3 3 | 24 23 | 299 | 0.132474 | | 1 1 1 1 | 4 1 3 3 | 26 23 | 348 | -0.061310 | | 2 1 2 1 | 2 1 1 3 | 35 23 | 618 | -0.054637 | | 3 1 3 1 | 2 1 1 3 | 40 23 | 803 | -0.054637 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9931 Printed all single excitations greater than 0.195896 Printed all double excitations greater than 0.040307 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.2583 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.5952 % Double Excitation Contribution : 4.4048 % ||T1||/||T2|| : 4.6586 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 3 | 24 | | 0.970343 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 2 3 3 | 24 24 | 300 | 0.089079 | | 2 2 1 1 | 1 1 3 3 | 11 11 | 1012 | 0.051402 | | 2 2 1 1 | 2 1 3 3 | 12 11 | 1023 | 0.083981 | | 2 2 1 1 | 2 2 3 3 | 12 12 | 1024 | -0.065915 | | 3 3 1 1 | 1 1 3 3 | 11 11 | 1418 | 0.051402 | | 3 3 1 1 | 2 1 3 3 | 12 11 | 1429 | 0.083981 | | 3 3 1 1 | 2 2 3 3 | 12 12 | 1430 | -0.065915 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9887 Printed all single excitations greater than 0.195546 Printed all double excitations greater than 0.041975 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.4746 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 17.1893 % Double Excitation Contribution : 82.8107 % ||T1||/||T2|| : 0.4556 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 3 3 | 25 | | -0.312631 | | 2 2 | 1 1 | 34 | | 0.184171 | | 3 3 | 1 1 | 39 | | -0.184171 | +-----------------------------------------------------------------------------+ | 2 2 1 1 | 1 1 3 3 | 11 11 | 1012 | 0.494208 | | 2 2 1 1 | 2 1 3 3 | 12 11 | 1023 | -0.401709 | | 3 3 1 1 | 1 1 3 3 | 11 11 | 1418 | -0.494208 | | 3 3 1 1 | 2 1 3 3 | 12 11 | 1429 | 0.401709 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9883 Printed all single excitations greater than 0.082920 Printed all double excitations greater than 0.182001 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 3831 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 0.3309216032 9.0048348869 2 0.4597594039 12.5106897827 3 0.6967707181 18.9600957162 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -123.514106173136142 @@ 1 2 -123.385268372431128 @@ 1 3 -123.148257058205701 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.0048 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1894 % Double Excitation Contribution (+/-): 0.1048 % / 0.7058 % ||T1||/||T2|| : 11.0618 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 23 | | 0.989025 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 3 3 | 24 23 | (-) 299 | 0.048751 | | 1 1 1 1 | 4 1 3 3 | 26 23 | (-) 348 | -0.033447 | | 2 1 2 1 | 2 1 1 3 | 35 23 | (-) 618 | -0.027074 | | 3 1 3 1 | 2 1 1 3 | 40 23 | (-) 803 | -0.027074 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9915 Printed all single excitations greater than 0.199188 Printed all double excitations greater than 0.018007 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.5107 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.5364 % Double Excitation Contribution (+/-): 0.0338 % / 0.4298 % ||T1||/||T2|| : 14.6534 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 3 | 24 | | 0.991525 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 3 3 | 24 23 | (-) 299 | 0.019750 | | 1 1 1 1 | 4 2 3 3 | 26 24 | (-) 349 | -0.016623 | | 2 2 1 1 | 2 1 3 3 | 12 11 | (-) 1023 | -0.033206 | | 3 3 1 1 | 2 1 3 3 | 12 11 | (-) 1429 | -0.033206 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9930 Printed all single excitations greater than 0.199536 Printed all double excitations greater than 0.013617 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 18.9601 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6425 % Double Excitation Contribution (+/-): 0.4527 % / 0.9048 % ||T1||/||T2|| : 8.5243 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 | 34 | | 0.652877 | | 2 2 | 2 1 | 35 | | -0.226811 | | 3 3 | 1 1 | 39 | | 0.652777 | | 3 3 | 2 1 | 40 | | -0.226779 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 39 34 | (+) 775 | -0.030986 | | 2 2 1 1 | 2 1 3 3 | 12 11 | (-) 1023 | -0.027084 | | 3 3 1 1 | 2 1 3 3 | 12 11 | (-) 1429 | -0.027078 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9786 Printed all single excitations greater than 0.198638 Printed all double excitations greater than 0.023303 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1680 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 0.3011635954 8.1950783050 2 0.5564489508 15.1417461932 3 0.7504323414 20.4203027667 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -123.543864180875715 @@ 2 2 -123.288578825504445 @@ 2 3 -123.094595434848998 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.1951 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.3457 % Double Excitation Contribution : 4.6543 % ||T1||/||T2|| : 4.5261 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 11 | | 0.971536 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 6 1 2 | 5 17 | 453 | -0.073489 | | 2 1 1 1 | 1 6 2 2 | 6 17 | 454 | 0.123216 | | 2 1 1 1 | 2 6 2 2 | 7 17 | 455 | -0.048092 | | 2 1 1 1 | 3 6 2 2 | 8 17 | 456 | -0.084052 | | 3 3 2 1 | 5 3 1 2 | 11 8 | 1327 | 0.048092 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9880 Printed all single excitations greater than 0.195290 Printed all double excitations greater than 0.043148 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.1417 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.0353 % Double Excitation Contribution : 7.9647 % ||T1||/||T2|| : 3.3993 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 2 3 | 12 | | 0.953769 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 6 2 2 | 6 17 | 454 | 0.217367 | | 1 1 2 1 | 5 7 1 2 | 20 18 | 496 | -0.059543 | | 1 1 2 1 | 6 7 1 2 | 21 18 | 497 | -0.101504 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9853 Printed all single excitations greater than 0.191870 Printed all double excitations greater than 0.056443 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 20.4203 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 10.7031 % Double Excitation Contribution : 89.2969 % ||T1||/||T2|| : 0.3462 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 | 16 | | 0.305996 | | 2 1 | 3 3 | 13 | | 0.075484 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 6 1 2 | 5 17 | 453 | 0.798236 | | 1 1 2 1 | 5 7 1 2 | 20 18 | 496 | -0.466335 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9767 Printed all single excitations greater than 0.065431 Printed all double excitations greater than 0.188994 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 3332 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 0.2109471897 5.7401650260 2 0.5084229068 13.8348910573 3 0.7344702468 19.9859520761 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -123.634080586629224 @@ 2 2 -123.336604869524265 @@ 2 3 -123.110557529509634 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.7402 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.5218 % Double Excitation Contribution (+/-): 0.0490 % / 0.4292 % ||T1||/||T2|| : 14.4263 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 11 | | 0.953586 | | 2 1 | 2 3 | 12 | | -0.288480 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 6 1 2 | 5 17 | (-) 453 | 0.018444 | | 2 1 1 1 | 1 6 2 2 | 6 17 | (-) 454 | -0.035258 | | 2 1 1 1 | 3 6 2 2 | 8 17 | (-) 456 | 0.020916 | | 1 1 2 1 | 7 6 1 2 | 22 17 | (-) 470 | 0.015711 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9974 Printed all single excitations greater than 0.199521 Printed all double excitations greater than 0.013830 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.8349 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3783 % Double Excitation Contribution (+/-): 0.0648 % / 0.5569 % ||T1||/||T2|| : 12.6428 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 11 | | 0.279875 | | 2 1 | 2 3 | 12 | | 0.956168 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 6 2 2 | 6 17 | (-) 454 | -0.023245 | | 2 1 1 1 | 3 6 2 2 | 8 17 | (-) 456 | 0.016921 | | 1 1 2 1 | 2 6 1 2 | 17 17 | (-) 465 | 0.024548 | | 1 1 2 1 | 5 7 1 2 | 20 18 | (-) 496 | 0.033503 | | 1 1 2 1 | 6 7 1 2 | 21 18 | (-) 497 | -0.026750 | | 1 1 2 1 | 8 7 1 2 | 23 18 | (-) 499 | 0.023527 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9982 Printed all single excitations greater than 0.199377 Printed all double excitations greater than 0.015770 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.9860 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 35.9253 % Double Excitation Contribution (+/-): 0.3038 % / 63.7710 % ||T1||/||T2|| : 0.7488 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 | 16 | | 0.544760 | | 2 1 | 1 2 | 6 | | 0.222420 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 6 1 2 | 5 17 | (-) 453 | 0.696923 | | 1 1 2 1 | 5 7 1 2 | 20 18 | (-) 496 | -0.350429 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9771 Printed all single excitations greater than 0.119875 Printed all double excitations greater than 0.160093 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1680 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 0.3011635954 8.1950783050 2 0.5564489508 15.1417461932 3 0.7504323414 20.4203027667 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -123.543864180875715 @@ 3 2 -123.288578825504459 @@ 3 3 -123.094595434848998 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.1951 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.3457 % Double Excitation Contribution : 4.6543 % ||T1||/||T2|| : 4.5261 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 11 | | 0.971536 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 6 1 2 | 5 17 | 453 | -0.073489 | | 3 1 1 1 | 1 6 2 2 | 6 17 | 454 | 0.123216 | | 3 1 1 1 | 2 6 2 2 | 7 17 | 455 | 0.048092 | | 3 1 1 1 | 3 6 2 2 | 8 17 | 456 | -0.084052 | | 3 2 2 1 | 5 3 1 2 | 11 8 | 1327 | 0.048092 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9880 Printed all single excitations greater than 0.195290 Printed all double excitations greater than 0.043148 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.1417 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.0353 % Double Excitation Contribution : 7.9647 % ||T1||/||T2|| : 3.3993 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 2 3 | 12 | | 0.953769 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 6 2 2 | 6 17 | 454 | 0.217367 | | 1 1 3 1 | 3 7 1 2 | 20 18 | 496 | -0.059543 | | 1 1 3 1 | 4 7 1 2 | 21 18 | 497 | -0.101504 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9853 Printed all single excitations greater than 0.191870 Printed all double excitations greater than 0.056443 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 20.4203 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 10.7031 % Double Excitation Contribution : 89.2969 % ||T1||/||T2|| : 0.3462 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 | 18 | | 0.305996 | | 3 1 | 3 3 | 13 | | 0.075484 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 6 1 2 | 5 17 | 453 | 0.798236 | | 1 1 3 1 | 3 7 1 2 | 20 18 | 496 | -0.466335 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9767 Printed all single excitations greater than 0.065431 Printed all double excitations greater than 0.188994 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 3332 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 0.2109471897 5.7401650260 2 0.5084229068 13.8348910573 3 0.7344702468 19.9859520761 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -123.634080586629224 @@ 3 2 -123.336604869524280 @@ 3 3 -123.110557529509634 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.7402 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.5218 % Double Excitation Contribution (+/-): 0.0490 % / 0.4292 % ||T1||/||T2|| : 14.4263 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 11 | | 0.953586 | | 3 1 | 2 3 | 12 | | -0.288480 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 6 1 2 | 5 17 | (-) 453 | 0.018444 | | 3 1 1 1 | 1 6 2 2 | 6 17 | (-) 454 | -0.035258 | | 3 1 1 1 | 3 6 2 2 | 8 17 | (-) 456 | 0.020916 | | 4 1 2 1 | 2 6 1 2 | 17 17 | (-) 465 | 0.015711 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9974 Printed all single excitations greater than 0.199521 Printed all double excitations greater than 0.013830 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.8349 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3783 % Double Excitation Contribution (+/-): 0.0648 % / 0.5569 % ||T1||/||T2|| : 12.6428 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 11 | | 0.279875 | | 3 1 | 2 3 | 12 | | 0.956168 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 6 2 2 | 6 17 | (-) 454 | -0.023245 | | 3 1 1 1 | 3 6 2 2 | 8 17 | (-) 456 | 0.016921 | | 1 1 3 1 | 5 6 1 2 | 22 17 | (-) 470 | 0.024548 | | 1 1 3 1 | 3 7 1 2 | 20 18 | (-) 496 | 0.033503 | | 1 1 3 1 | 4 7 1 2 | 21 18 | (-) 497 | -0.026750 | | 1 1 3 1 | 6 7 1 2 | 23 18 | (-) 499 | 0.023527 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9982 Printed all single excitations greater than 0.199377 Printed all double excitations greater than 0.015770 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.9860 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 35.9253 % Double Excitation Contribution (+/-): 0.3038 % / 63.7710 % ||T1||/||T2|| : 0.7488 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 | 18 | | 0.544760 | | 3 1 | 1 2 | 6 | | 0.222420 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 6 1 2 | 5 17 | (-) 453 | 0.696923 | | 1 1 3 1 | 3 7 1 2 | 20 18 | (-) 496 | -0.350429 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9771 Printed all single excitations greater than 0.119875 Printed all double excitations greater than 0.160093 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1488 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 0.6054301402 16.4745921567 2 0.7417150331 20.1830927396 3 0.7553371736 20.5537700381 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -123.239597636117082 @@ 4 2 -123.103312743210410 @@ 4 3 -123.089690602726094 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.4746 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 11.5372 % Double Excitation Contribution : 88.4628 % ||T1||/||T2|| : 0.3611 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 | 12 | | -0.150875 | | 3 2 | 1 1 | 7 | | -0.150875 | | 4 1 | 1 3 | 5 | | -0.256129 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 3 | 11 11 | 291 | -0.809751 | | 3 2 1 1 | 2 1 3 3 | 12 11 | 292 | 0.329099 | | 3 2 1 1 | 1 2 3 3 | 11 12 | 319 | 0.329099 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9917 Printed all single excitations greater than 0.067933 Printed all double excitations greater than 0.188109 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 20.1831 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.9310 % Double Excitation Contribution : 7.0690 % ||T1||/||T2|| : 3.6258 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 | 12 | | -0.655183 | | 3 2 | 1 1 | 7 | | 0.655183 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 3 3 | 12 11 | 292 | -0.119127 | | 3 2 1 1 | 1 2 3 3 | 11 12 | 319 | 0.119127 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9418 Printed all single excitations greater than 0.192801 Printed all double excitations greater than 0.053175 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 20.5538 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.4055 % Double Excitation Contribution : 9.5945 % ||T1||/||T2|| : 3.0696 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 | 12 | | 0.641623 | | 3 2 | 1 1 | 7 | | 0.641623 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 3 | 11 11 | 291 | -0.213631 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9322 Printed all single excitations greater than 0.190164 Printed all double excitations greater than 0.061950 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 2960 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 0.5960882008 16.2203850557 2 0.7195766577 19.5806769004 3 0.7521793725 20.4678418998 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -123.248939575470487 @@ 4 2 -123.125451118624241 @@ 4 3 -123.092848403799479 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.2204 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 17.5160 % Double Excitation Contribution (+/-): 0.3777 % / 82.1063 % ||T1||/||T2|| : 0.4608 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 | 12 | | -0.284007 | | 3 2 | 1 1 | 7 | | 0.284007 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 3 | 11 11 | (-) 291 | -0.788031 | | 3 2 1 1 | 2 1 3 3 | 12 11 | (-) 292 | 0.305633 | | 3 2 1 1 | 1 2 3 3 | 11 12 | (-) 319 | 0.305633 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9844 Printed all single excitations greater than 0.083704 Printed all double excitations greater than 0.181641 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.5807 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4387 % Double Excitation Contribution (+/-): 0.3081 % / 1.2532 % ||T1||/||T2|| : 7.9404 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 | 12 | | 0.656648 | | 2 3 | 2 1 | 13 | | -0.206802 | | 3 2 | 1 1 | 7 | | 0.656648 | | 3 2 | 2 1 | 8 | | -0.206802 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 3 3 | 12 11 | (-) 292 | 0.038572 | | 3 2 1 1 | 1 2 3 3 | 11 12 | (-) 319 | -0.038572 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9751 Printed all single excitations greater than 0.198433 Printed all double excitations greater than 0.024990 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 20.4678 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8711 % Double Excitation Contribution (+/-): 0.3067 % / 2.8222 % ||T1||/||T2|| : 5.5642 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 | 12 | | 0.664670 | | 2 3 | 2 1 | 13 | | -0.197282 | | 3 2 | 1 1 | 7 | | -0.664670 | | 3 2 | 2 1 | 8 | | 0.197282 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 3 | 11 11 | (-) 291 | -0.124525 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9884 Printed all single excitations greater than 0.196846 Printed all double excitations greater than 0.035377 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 43 Number of t2 amplitudes : 1894 Total number of amplitudes in ccsd : 1937 Iter. 1: Coupled cluster RSTAR energy : -123.8450277762951117 Iter. 1: Coupled cluster CC3 energy : -123.8492169384296773 Iter. 2: Coupled cluster CC3 energy : -123.8492134237887967 Iter. 3: Coupled cluster CC3 energy : -123.8494119868503844 Iter. 4: Coupled cluster CC3 energy : -123.8494288800305156 Iter. 5: Coupled cluster CC3 energy : -123.8494265519879178 Iter. 6: Coupled cluster CC3 energy : -123.8494262532343129 Iter. 7: Coupled cluster CC3 energy : -123.8494262557349401 CC3 energy converged to within 0.10D-07 is -123.849426255735 Final 2-norm of the CC vector function: 3.11120628D-06 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -123.5975479583 Total RSTAR energy: -123.8450277763 Total CC3 energy: -123.8494262557 +--------------------------------------------+ ! 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: 1937 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= 0.605430 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3566629746 9.7052932365 2 0.5590057365 15.2113198716 3 0.5747137651 15.6387570721 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -123.492763281090944 @@ 1 2 -123.290420519230963 @@ 1 3 -123.274712490663234 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.7053 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.4203 % Double Excitation Contribution : 4.5797 % ||T1||/||T2|| : 4.5646 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 23 | | 0.974937 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 3 3 | 23 23 | 276 | -0.066575 | | 1 1 1 1 | 2 1 3 3 | 24 23 | 299 | 0.138014 | | 1 1 1 1 | 4 1 3 3 | 26 23 | 348 | -0.061843 | | 2 1 2 1 | 2 1 1 3 | 35 23 | 618 | -0.060032 | | 3 1 3 1 | 2 1 1 3 | 40 23 | 803 | -0.060032 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9925 Printed all single excitations greater than 0.195367 Printed all double excitations greater than 0.042801 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.2113 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.1362 % Double Excitation Contribution : 4.8638 % ||T1||/||T2|| : 4.4227 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 3 | 24 | | 0.968423 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 2 3 3 | 24 24 | 300 | 0.089652 | | 2 2 1 1 | 1 1 3 3 | 11 11 | 1012 | 0.057933 | | 2 2 1 1 | 2 1 3 3 | 12 11 | 1023 | 0.088103 | | 2 2 1 1 | 2 2 3 3 | 12 12 | 1024 | -0.068633 | | 3 3 1 1 | 1 1 3 3 | 11 11 | 1418 | 0.057933 | | 3 3 1 1 | 2 1 3 3 | 12 11 | 1429 | 0.088103 | | 3 3 1 1 | 2 2 3 3 | 12 12 | 1430 | -0.068633 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9887 Printed all single excitations greater than 0.195076 Printed all double excitations greater than 0.044108 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.6388 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 13.2526 % Double Excitation Contribution : 86.7474 % ||T1||/||T2|| : 0.3909 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 3 3 | 25 | | -0.283734 | | 2 2 | 1 1 | 34 | | 0.153852 | | 3 3 | 1 1 | 39 | | -0.153852 | +-----------------------------------------------------------------------------+ | 2 2 1 1 | 1 1 3 3 | 11 11 | 1012 | 0.513130 | | 2 2 1 1 | 2 1 3 3 | 12 11 | 1023 | -0.403333 | | 3 3 1 1 | 1 1 3 3 | 11 11 | 1418 | -0.513130 | | 3 3 1 1 | 2 1 3 3 | 12 11 | 1429 | 0.403333 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9899 Printed all single excitations greater than 0.072808 Printed all double excitations greater than 0.186277 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= 0.574714 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.356711 9.706604 2 0.559033 15.212058 3 0.575021 15.647108 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= 0.575021 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.356711 9.706594 2 0.559033 15.212052 3 0.575018 15.647038 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 -123.274408186961040 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.7066 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.4252 % Double Excitation Contribution : 4.5748 % ||T1||/||T2|| : 4.5672 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 23 | | 0.974962 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 3 3 | 23 23 | 276 | -0.066494 | | 1 1 1 1 | 2 1 3 3 | 24 23 | 299 | 0.137949 | | 1 1 1 1 | 4 1 3 3 | 26 23 | 348 | -0.061854 | | 2 1 2 1 | 2 1 1 3 | 35 23 | 618 | -0.059989 | | 3 1 3 1 | 2 1 1 3 | 40 23 | 803 | -0.059989 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9925 Printed all single excitations greater than 0.195372 Printed all double excitations greater than 0.042777 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.2121 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.1397 % Double Excitation Contribution : 4.8603 % ||T1||/||T2|| : 4.4243 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 3 | 24 | | 0.968437 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 2 3 3 | 24 24 | 300 | 0.089637 | | 2 2 1 1 | 1 1 3 3 | 11 11 | 1012 | 0.057902 | | 2 2 1 1 | 2 1 3 3 | 12 11 | 1023 | 0.088063 | | 2 2 1 1 | 2 2 3 3 | 12 12 | 1024 | -0.068624 | | 3 3 1 1 | 1 1 3 3 | 11 11 | 1418 | 0.057902 | | 3 3 1 1 | 2 1 3 3 | 12 11 | 1429 | 0.088063 | | 3 3 1 1 | 2 2 3 3 | 12 12 | 1430 | -0.068624 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9887 Printed all single excitations greater than 0.195079 Printed all double excitations greater than 0.044092 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.6470 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 13.2718 % Double Excitation Contribution : 86.7282 % ||T1||/||T2|| : 0.3912 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 3 3 | 25 | | -0.283969 | | 2 2 | 1 1 | 34 | | 0.153939 | | 3 3 | 1 1 | 39 | | -0.153939 | +-----------------------------------------------------------------------------+ | 2 2 1 1 | 1 1 3 3 | 11 11 | 1012 | 0.512950 | | 2 2 1 1 | 2 1 3 3 | 12 11 | 1023 | -0.403443 | | 3 3 1 1 | 1 1 3 3 | 11 11 | 1418 | -0.512950 | | 3 3 1 1 | 2 1 3 3 | 12 11 | 1429 | 0.403443 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9898 Printed all single excitations greater than 0.072861 Printed all double excitations greater than 0.186256 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= 0.559033 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.356731 9.707139 2 0.559044 15.212354 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 -123.290382514203884 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.7071 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.4252 % Double Excitation Contribution : 4.5748 % ||T1||/||T2|| : 4.5672 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 23 | | 0.974962 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 3 3 | 23 23 | 276 | -0.066494 | | 1 1 1 1 | 2 1 3 3 | 24 23 | 299 | 0.137949 | | 1 1 1 1 | 4 1 3 3 | 26 23 | 348 | -0.061854 | | 2 1 2 1 | 2 1 1 3 | 35 23 | 618 | -0.059988 | | 3 1 3 1 | 2 1 1 3 | 40 23 | 803 | -0.059988 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9925 Printed all single excitations greater than 0.195372 Printed all double excitations greater than 0.042777 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.2124 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.1397 % Double Excitation Contribution : 4.8603 % ||T1||/||T2|| : 4.4243 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 3 | 24 | | 0.968437 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 2 3 3 | 24 24 | 300 | 0.089637 | | 2 2 1 1 | 1 1 3 3 | 11 11 | 1012 | 0.057903 | | 2 2 1 1 | 2 1 3 3 | 12 11 | 1023 | 0.088063 | | 2 2 1 1 | 2 2 3 3 | 12 12 | 1024 | -0.068624 | | 3 3 1 1 | 1 1 3 3 | 11 11 | 1418 | 0.057903 | | 3 3 1 1 | 2 1 3 3 | 12 11 | 1429 | 0.088063 | | 3 3 1 1 | 2 2 3 3 | 12 12 | 1430 | -0.068624 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9887 Printed all single excitations greater than 0.195079 Printed all double excitations greater than 0.044092 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.356731 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.357021 9.715048 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.357021 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.357021 9.715040 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 -123.492405109727883 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.7150 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.4614 % Double Excitation Contribution : 4.5386 % ||T1||/||T2|| : 4.5862 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 23 | | 0.975143 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 3 3 | 23 23 | 276 | -0.065912 | | 1 1 1 1 | 2 1 3 3 | 24 23 | 299 | 0.137550 | | 1 1 1 1 | 4 1 3 3 | 26 23 | 348 | -0.061832 | | 2 1 2 1 | 2 1 1 3 | 35 23 | 618 | -0.059649 | | 3 1 3 1 | 2 1 1 3 | 40 23 | 803 | -0.059649 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9925 Printed all single excitations greater than 0.195409 Printed all double excitations greater than 0.042608 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 3831 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= 0.696771 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3283234221 8.9341347851 2 0.4599547205 12.5160046198 3 0.6986438146 19.0110652661 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -123.521102833590291 @@ 1 2 -123.389471535195128 @@ 1 3 -123.150782441095373 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.9341 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0884 % Double Excitation Contribution (+/-): 0.1197 % / 0.7918 % ||T1||/||T2|| : 10.4260 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 23 | | 0.988494 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 3 3 | 24 23 | (-) 299 | 0.050530 | | 1 1 1 1 | 4 1 3 3 | 26 23 | (-) 348 | -0.034092 | | 2 1 2 1 | 2 1 1 3 | 35 23 | (-) 618 | -0.029698 | | 3 1 3 1 | 2 1 1 3 | 40 23 | (-) 803 | -0.029698 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9913 Printed all single excitations greater than 0.199086 Printed all double excitations greater than 0.019095 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.5160 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4805 % Double Excitation Contribution (+/-): 0.0385 % / 0.4810 % ||T1||/||T2|| : 13.8377 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 3 | 24 | | 0.991357 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 3 3 | 24 23 | (-) 299 | 0.021416 | | 1 1 1 1 | 4 2 3 3 | 26 24 | (-) 349 | -0.016824 | | 2 2 1 1 | 2 1 3 3 | 12 11 | (-) 1023 | -0.034966 | | 3 3 1 1 | 2 1 3 3 | 12 11 | (-) 1429 | -0.034966 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9930 Printed all single excitations greater than 0.199480 Printed all double excitations greater than 0.014416 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.0111 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2737 % Double Excitation Contribution (+/-): 0.6047 % / 1.1216 % ||T1||/||T2|| : 7.5450 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 | 34 | | 0.651282 | | 2 2 | 2 1 | 35 | | -0.227511 | | 3 3 | 1 1 | 39 | | 0.651220 | | 3 3 | 2 1 | 40 | | -0.227491 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 39 34 | (+) 775 | -0.038034 | | 2 2 1 1 | 2 1 3 3 | 12 11 | (-) 1023 | -0.031545 | | 3 3 1 1 | 2 1 3 3 | 12 11 | (-) 1429 | -0.031541 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9773 Printed all single excitations greater than 0.198266 Printed all double excitations greater than 0.026278 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= 0.698644 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.328321 8.934075 2 0.459954 12.515998 3 0.698647 19.011157 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 -123.150779086922370 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.9341 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0884 % Double Excitation Contribution (+/-): 0.1197 % / 0.7918 % ||T1||/||T2|| : 10.4260 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 23 | | 0.988494 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 3 3 | 24 23 | (-) 299 | 0.050530 | | 1 1 1 1 | 4 1 3 3 | 26 23 | (-) 348 | -0.034092 | | 2 1 2 1 | 2 1 1 3 | 35 23 | (-) 618 | -0.029698 | | 3 1 3 1 | 2 1 1 3 | 40 23 | (-) 803 | -0.029698 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9913 Printed all single excitations greater than 0.199086 Printed all double excitations greater than 0.019095 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.5160 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4805 % Double Excitation Contribution (+/-): 0.0385 % / 0.4810 % ||T1||/||T2|| : 13.8377 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 3 | 24 | | 0.991357 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 3 3 | 24 23 | (-) 299 | 0.021416 | | 1 1 1 1 | 4 2 3 3 | 26 24 | (-) 349 | -0.016824 | | 2 2 1 1 | 2 1 3 3 | 12 11 | (-) 1023 | -0.034966 | | 3 3 1 1 | 2 1 3 3 | 12 11 | (-) 1429 | -0.034966 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9930 Printed all single excitations greater than 0.199480 Printed all double excitations greater than 0.014416 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.0112 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2737 % Double Excitation Contribution (+/-): 0.6047 % / 1.1216 % ||T1||/||T2|| : 7.5450 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 | 34 | | 0.651282 | | 2 2 | 2 1 | 35 | | -0.227512 | | 3 3 | 1 1 | 39 | | 0.651220 | | 3 3 | 2 1 | 40 | | -0.227491 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 39 34 | (+) 775 | -0.038034 | | 2 2 1 1 | 2 1 3 3 | 12 11 | (-) 1023 | -0.031545 | | 3 3 1 1 | 2 1 3 3 | 12 11 | (-) 1429 | -0.031541 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9773 Printed all single excitations greater than 0.198266 Printed all double excitations greater than 0.026278 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= 0.459954 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.328688 8.944064 2 0.460022 12.517836 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 -123.389404241882801 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.9441 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0956 % Double Excitation Contribution (+/-): 0.1187 % / 0.7857 % ||T1||/||T2|| : 10.4674 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 23 | | 0.988534 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 3 3 | 24 23 | (-) 299 | 0.050378 | | 1 1 1 1 | 4 1 3 3 | 26 23 | (-) 348 | -0.034056 | | 2 1 2 1 | 2 1 1 3 | 35 23 | (-) 618 | -0.029525 | | 3 1 3 1 | 2 1 1 3 | 40 23 | (-) 803 | -0.029525 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9913 Printed all single excitations greater than 0.199094 Printed all double excitations greater than 0.019020 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.5178 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4840 % Double Excitation Contribution (+/-): 0.0382 % / 0.4779 % ||T1||/||T2|| : 13.8845 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 3 | 24 | | 0.991370 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 3 3 | 24 23 | (-) 299 | 0.021283 | | 1 1 1 1 | 4 2 3 3 | 26 24 | (-) 349 | -0.016815 | | 2 2 1 1 | 2 1 3 3 | 12 11 | (-) 1023 | -0.034886 | | 3 3 1 1 | 2 1 3 3 | 12 11 | (-) 1429 | -0.034886 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9930 Printed all single excitations greater than 0.199483 Printed all double excitations greater than 0.014367 Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.328688 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.328868 8.948951 Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.328868 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.328868 8.948946 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 -123.520558518065627 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.9489 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0992 % Double Excitation Contribution (+/-): 0.1182 % / 0.7825 % ||T1||/||T2|| : 10.4888 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 23 | | 0.988548 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 3 3 | 24 23 | (-) 299 | 0.050300 | | 1 1 1 1 | 4 1 3 3 | 26 23 | (-) 348 | -0.034042 | | 2 1 2 1 | 2 1 1 3 | 35 23 | (-) 618 | -0.029436 | | 3 1 3 1 | 2 1 1 3 | 40 23 | (-) 803 | -0.029436 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9913 Printed all single excitations greater than 0.199097 Printed all double excitations greater than 0.018982 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1680 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= 0.750432 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2992020020 8.1417006323 2 0.5543996397 15.0859816013 3 0.7105596829 19.3353125357 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -123.550224253752262 @@ 2 2 -123.295026616050038 @@ 2 3 -123.138866572828960 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.1417 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.9028 % Double Excitation Contribution : 5.0972 % ||T1||/||T2|| : 4.3149 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 11 | | 0.969356 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 6 1 2 | 5 17 | 453 | -0.082311 | | 2 1 1 1 | 1 6 2 2 | 6 17 | 454 | 0.127116 | | 2 1 1 1 | 2 6 2 2 | 7 17 | 455 | -0.048735 | | 2 1 1 1 | 3 6 2 2 | 8 17 | 456 | -0.085273 | | 3 3 2 1 | 5 3 1 2 | 11 8 | 1327 | 0.048735 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9872 Printed all single excitations greater than 0.194836 Printed all double excitations greater than 0.045154 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.0860 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.0529 % Double Excitation Contribution : 8.9471 % ||T1||/||T2|| : 3.1901 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 2 3 | 12 | | 0.948854 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 6 2 2 | 6 17 | 454 | 0.233071 | | 1 1 2 1 | 5 7 1 2 | 20 18 | 496 | -0.062209 | | 1 1 2 1 | 6 7 1 2 | 21 18 | 497 | -0.106572 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9848 Printed all single excitations greater than 0.190843 Printed all double excitations greater than 0.059824 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.3353 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 5.1578 % Double Excitation Contribution : 94.8422 % ||T1||/||T2|| : 0.2332 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 | 16 | | 0.201186 | | 2 1 | 1 3 | 11 | | 0.055296 | | 2 1 | 3 3 | 13 | | 0.072350 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 6 1 2 | 5 17 | 453 | 0.843226 | | 1 1 2 1 | 5 7 1 2 | 20 18 | 496 | -0.452363 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9821 Printed all single excitations greater than 0.045421 Printed all double excitations greater than 0.194774 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= 0.710560 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.299256 8.143177 2 0.554450 15.087346 3 0.711169 19.351889 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= 0.711169 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.299255 8.143156 2 0.554449 15.087327 3 0.711160 19.351641 Converged root to diff. 0.000009 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 3 -123.138266525436194 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.1432 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.9086 % Double Excitation Contribution : 5.0914 % ||T1||/||T2|| : 4.3175 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 11 | | 0.969386 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 6 1 2 | 5 17 | 453 | -0.082170 | | 2 1 1 1 | 1 6 2 2 | 6 17 | 454 | 0.127068 | | 2 1 1 1 | 2 6 2 2 | 7 17 | 455 | -0.048725 | | 2 1 1 1 | 3 6 2 2 | 8 17 | 456 | -0.085264 | | 3 3 2 1 | 5 3 1 2 | 11 8 | 1327 | 0.048725 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9872 Printed all single excitations greater than 0.194842 Printed all double excitations greater than 0.045128 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.0873 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.0617 % Double Excitation Contribution : 8.9383 % ||T1||/||T2|| : 3.1918 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 2 3 | 12 | | 0.948900 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 6 2 2 | 6 17 | 454 | 0.232936 | | 1 1 2 1 | 5 7 1 2 | 20 18 | 496 | -0.062193 | | 1 1 2 1 | 6 7 1 2 | 21 18 | 497 | -0.106553 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9848 Printed all single excitations greater than 0.190852 Printed all double excitations greater than 0.059794 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.3516 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 5.1893 % Double Excitation Contribution : 94.8107 % ||T1||/||T2|| : 0.2340 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 | 16 | | 0.201873 | | 2 1 | 1 3 | 11 | | 0.055334 | | 2 1 | 3 3 | 13 | | 0.072428 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 6 1 2 | 5 17 | 453 | 0.842697 | | 1 1 2 1 | 5 7 1 2 | 20 18 | 496 | -0.452885 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9820 Printed all single excitations greater than 0.045560 Printed all double excitations greater than 0.194742 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= 0.554449 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.299452 8.148493 2 0.554632 15.092307 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= 0.554632 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.299451 8.148488 2 0.554632 15.092302 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 -123.294794351344080 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.1485 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.9315 % Double Excitation Contribution : 5.0685 % ||T1||/||T2|| : 4.3278 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 11 | | 0.969506 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 6 1 2 | 5 17 | 453 | -0.081684 | | 2 1 1 1 | 1 6 2 2 | 6 17 | 454 | 0.126885 | | 2 1 1 1 | 2 6 2 2 | 7 17 | 455 | -0.048680 | | 2 1 1 1 | 3 6 2 2 | 8 17 | 456 | -0.085236 | | 3 3 2 1 | 5 3 1 2 | 11 8 | 1327 | 0.048680 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9873 Printed all single excitations greater than 0.194866 Printed all double excitations greater than 0.045026 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.0923 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.1142 % Double Excitation Contribution : 8.8858 % ||T1||/||T2|| : 3.2022 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 2 3 | 12 | | 0.949170 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 6 2 2 | 6 17 | 454 | 0.232092 | | 1 1 2 1 | 5 7 1 2 | 20 18 | 496 | -0.062140 | | 1 1 2 1 | 6 7 1 2 | 21 18 | 497 | -0.106317 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9849 Printed all single excitations greater than 0.190907 Printed all double excitations greater than 0.059618 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.299451 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.299733 8.156144 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.299733 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.299733 8.156136 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 -123.549693748768419 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.1561 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.9637 % Double Excitation Contribution : 5.0363 % ||T1||/||T2|| : 4.3423 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 11 | | 0.969673 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 6 1 2 | 5 17 | 453 | -0.080972 | | 2 1 1 1 | 1 6 2 2 | 6 17 | 454 | 0.126644 | | 2 1 1 1 | 2 6 2 2 | 7 17 | 455 | -0.048631 | | 2 1 1 1 | 3 6 2 2 | 8 17 | 456 | -0.085192 | | 3 3 2 1 | 5 3 1 2 | 11 8 | 1327 | 0.048631 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9873 Printed all single excitations greater than 0.194899 Printed all double excitations greater than 0.044883 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 3332 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= 0.734470 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2101084660 5.7173421952 2 0.5070690227 13.7980499985 3 0.6952168054 18.9178116021 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -123.639317789694147 @@ 2 2 -123.342357233004179 @@ 2 3 -123.154209450292910 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.7173 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4725 % Double Excitation Contribution (+/-): 0.0539 % / 0.4736 % ||T1||/||T2|| : 13.7328 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 11 | | 0.953881 | | 2 1 | 2 3 | 12 | | -0.286802 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 6 1 2 | 5 17 | (-) 453 | 0.020829 | | 2 1 1 1 | 1 6 2 2 | 6 17 | (-) 454 | -0.036262 | | 2 1 1 1 | 3 6 2 2 | 8 17 | (-) 456 | 0.021393 | | 1 1 2 1 | 7 6 1 2 | 22 17 | (-) 470 | 0.017505 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9973 Printed all single excitations greater than 0.199472 Printed all double excitations greater than 0.014525 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.7980 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2949 % Double Excitation Contribution (+/-): 0.0771 % / 0.6280 % ||T1||/||T2|| : 11.8668 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 11 | | 0.279433 | | 2 1 | 2 3 | 12 | | 0.955914 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 6 2 2 | 6 17 | (-) 454 | -0.024136 | | 1 1 2 1 | 2 6 1 2 | 17 17 | (-) 465 | 0.027388 | | 1 1 2 1 | 5 7 1 2 | 20 18 | (-) 496 | 0.036396 | | 1 1 2 1 | 6 7 1 2 | 21 18 | (-) 497 | -0.027110 | | 1 1 2 1 | 8 7 1 2 | 23 18 | (-) 499 | 0.023946 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9979 Printed all single excitations greater than 0.199294 Printed all double excitations greater than 0.016794 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 18.9178 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 16.4167 % Double Excitation Contribution (+/-): 0.3459 % / 83.2374 % ||T1||/||T2|| : 0.4432 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 | 16 | | 0.389526 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 6 1 2 | 5 17 | (-) 453 | 0.815338 | | 1 1 2 1 | 5 7 1 2 | 20 18 | (-) 496 | -0.372142 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9772 Printed all single excitations greater than 0.081035 Printed all double excitations greater than 0.182848 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= 0.695217 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.210137 5.718123 2 0.507096 13.798795 3 0.695810 18.933963 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= 0.695810 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.210137 5.718111 2 0.507096 13.798784 3 0.695803 18.933751 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 -123.153623680429774 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.7181 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4727 % Double Excitation Contribution (+/-): 0.0539 % / 0.4735 % ||T1||/||T2|| : 13.7345 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 11 | | 0.953877 | | 2 1 | 2 3 | 12 | | -0.286817 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 6 1 2 | 5 17 | (-) 453 | 0.020801 | | 2 1 1 1 | 1 6 2 2 | 6 17 | (-) 454 | -0.036260 | | 2 1 1 1 | 3 6 2 2 | 8 17 | (-) 456 | 0.021393 | | 1 1 2 1 | 7 6 1 2 | 22 17 | (-) 470 | 0.017506 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9973 Printed all single excitations greater than 0.199472 Printed all double excitations greater than 0.014523 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.7988 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2951 % Double Excitation Contribution (+/-): 0.0771 % / 0.6278 % ||T1||/||T2|| : 11.8685 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 11 | | 0.279417 | | 2 1 | 2 3 | 12 | | 0.955919 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 6 2 2 | 6 17 | (-) 454 | -0.024132 | | 1 1 2 1 | 2 6 1 2 | 17 17 | (-) 465 | 0.027388 | | 1 1 2 1 | 5 7 1 2 | 20 18 | (-) 496 | 0.036371 | | 1 1 2 1 | 6 7 1 2 | 21 18 | (-) 497 | -0.027112 | | 1 1 2 1 | 8 7 1 2 | 23 18 | (-) 499 | 0.023942 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9979 Printed all single excitations greater than 0.199294 Printed all double excitations greater than 0.016792 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 18.9338 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 16.5453 % Double Excitation Contribution (+/-): 0.3453 % / 83.1094 % ||T1||/||T2|| : 0.4453 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 | 16 | | 0.391062 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 6 1 2 | 5 17 | (-) 453 | 0.814372 | | 1 1 2 1 | 5 7 1 2 | 20 18 | (-) 496 | -0.372478 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9772 Printed all single excitations greater than 0.081352 Printed all double excitations greater than 0.182707 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= 0.507096 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.210309 5.722805 2 0.507278 13.803749 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= 0.507278 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.210309 5.722802 2 0.507278 13.803746 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 -123.342147897095074 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.7228 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4758 % Double Excitation Contribution (+/-): 0.0536 % / 0.4707 % ||T1||/||T2|| : 13.7751 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 11 | | 0.953857 | | 2 1 | 2 3 | 12 | | -0.286927 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 6 1 2 | 5 17 | (-) 453 | 0.020676 | | 2 1 1 1 | 1 6 2 2 | 6 17 | (-) 454 | -0.036184 | | 2 1 1 1 | 3 6 2 2 | 8 17 | (-) 456 | 0.021385 | | 1 1 2 1 | 7 6 1 2 | 22 17 | (-) 470 | 0.017394 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9973 Printed all single excitations greater than 0.199475 Printed all double excitations greater than 0.014481 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.8037 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3004 % Double Excitation Contribution (+/-): 0.0762 % / 0.6234 % ||T1||/||T2|| : 11.9136 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 11 | | 0.279445 | | 2 1 | 2 3 | 12 | | 0.955936 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 6 2 2 | 6 17 | (-) 454 | -0.024066 | | 1 1 2 1 | 2 6 1 2 | 17 17 | (-) 465 | 0.027201 | | 1 1 2 1 | 5 7 1 2 | 20 18 | (-) 496 | 0.036251 | | 1 1 2 1 | 6 7 1 2 | 21 18 | (-) 497 | -0.027080 | | 1 1 2 1 | 8 7 1 2 | 23 18 | (-) 499 | 0.023931 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9979 Printed all single excitations greater than 0.199299 Printed all double excitations greater than 0.016729 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.210309 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.210533 5.728882 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.210533 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.210532 5.728879 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 -123.638893814703479 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.7289 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4794 % Double Excitation Contribution (+/-): 0.0532 % / 0.4674 % ||T1||/||T2|| : 13.8232 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 11 | | 0.953846 | | 2 1 | 2 3 | 12 | | -0.287013 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 6 1 2 | 5 17 | (-) 453 | 0.020510 | | 2 1 1 1 | 1 6 2 2 | 6 17 | (-) 454 | -0.036096 | | 2 1 1 1 | 3 6 2 2 | 8 17 | (-) 456 | 0.021373 | | 1 1 2 1 | 7 6 1 2 | 22 17 | (-) 470 | 0.017267 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9973 Printed all single excitations greater than 0.199479 Printed all double excitations greater than 0.014431 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1680 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= 0.750432 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2992020020 8.1417006323 2 0.5543996397 15.0859816013 3 0.7105596829 19.3353125357 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -123.550224253752262 @@ 3 2 -123.295026616050038 @@ 3 3 -123.138866572828974 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.1417 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.9028 % Double Excitation Contribution : 5.0972 % ||T1||/||T2|| : 4.3149 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 11 | | 0.969356 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 6 1 2 | 5 17 | 453 | -0.082311 | | 3 1 1 1 | 1 6 2 2 | 6 17 | 454 | 0.127116 | | 3 1 1 1 | 2 6 2 2 | 7 17 | 455 | 0.048735 | | 3 1 1 1 | 3 6 2 2 | 8 17 | 456 | -0.085273 | | 3 2 2 1 | 5 3 1 2 | 11 8 | 1327 | 0.048735 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9872 Printed all single excitations greater than 0.194836 Printed all double excitations greater than 0.045154 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.0860 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.0529 % Double Excitation Contribution : 8.9471 % ||T1||/||T2|| : 3.1901 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 2 3 | 12 | | 0.948854 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 6 2 2 | 6 17 | 454 | 0.233071 | | 1 1 3 1 | 3 7 1 2 | 20 18 | 496 | -0.062209 | | 1 1 3 1 | 4 7 1 2 | 21 18 | 497 | -0.106572 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9848 Printed all single excitations greater than 0.190843 Printed all double excitations greater than 0.059824 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.3353 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 5.1578 % Double Excitation Contribution : 94.8422 % ||T1||/||T2|| : 0.2332 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 | 18 | | 0.201186 | | 3 1 | 1 3 | 11 | | 0.055296 | | 3 1 | 3 3 | 13 | | 0.072350 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 6 1 2 | 5 17 | 453 | 0.843226 | | 1 1 3 1 | 3 7 1 2 | 20 18 | 496 | -0.452363 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9821 Printed all single excitations greater than 0.045421 Printed all double excitations greater than 0.194774 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= 0.710560 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.299256 8.143177 2 0.554450 15.087346 3 0.711169 19.351889 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= 0.711169 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.299255 8.143156 2 0.554449 15.087327 3 0.711160 19.351641 Converged root to diff. 0.000009 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 3 -123.138266525436194 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.1432 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.9086 % Double Excitation Contribution : 5.0914 % ||T1||/||T2|| : 4.3175 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 11 | | 0.969386 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 6 1 2 | 5 17 | 453 | -0.082170 | | 3 1 1 1 | 1 6 2 2 | 6 17 | 454 | 0.127068 | | 3 1 1 1 | 2 6 2 2 | 7 17 | 455 | 0.048725 | | 3 1 1 1 | 3 6 2 2 | 8 17 | 456 | -0.085264 | | 3 2 2 1 | 5 3 1 2 | 11 8 | 1327 | 0.048725 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9872 Printed all single excitations greater than 0.194842 Printed all double excitations greater than 0.045128 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.0873 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.0617 % Double Excitation Contribution : 8.9383 % ||T1||/||T2|| : 3.1918 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 2 3 | 12 | | 0.948900 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 6 2 2 | 6 17 | 454 | 0.232936 | | 1 1 3 1 | 3 7 1 2 | 20 18 | 496 | -0.062193 | | 1 1 3 1 | 4 7 1 2 | 21 18 | 497 | -0.106553 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9848 Printed all single excitations greater than 0.190852 Printed all double excitations greater than 0.059794 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.3516 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 5.1893 % Double Excitation Contribution : 94.8107 % ||T1||/||T2|| : 0.2340 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 | 18 | | 0.201873 | | 3 1 | 1 3 | 11 | | 0.055334 | | 3 1 | 3 3 | 13 | | 0.072428 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 6 1 2 | 5 17 | 453 | 0.842697 | | 1 1 3 1 | 3 7 1 2 | 20 18 | 496 | -0.452885 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9820 Printed all single excitations greater than 0.045560 Printed all double excitations greater than 0.194742 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= 0.554449 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.299452 8.148493 2 0.554632 15.092307 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= 0.554632 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.299451 8.148488 2 0.554632 15.092302 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 -123.294794351344080 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.1485 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.9315 % Double Excitation Contribution : 5.0685 % ||T1||/||T2|| : 4.3278 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 11 | | 0.969506 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 6 1 2 | 5 17 | 453 | -0.081684 | | 3 1 1 1 | 1 6 2 2 | 6 17 | 454 | 0.126885 | | 3 1 1 1 | 2 6 2 2 | 7 17 | 455 | 0.048680 | | 3 1 1 1 | 3 6 2 2 | 8 17 | 456 | -0.085236 | | 3 2 2 1 | 5 3 1 2 | 11 8 | 1327 | 0.048680 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9873 Printed all single excitations greater than 0.194866 Printed all double excitations greater than 0.045026 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.0923 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.1142 % Double Excitation Contribution : 8.8858 % ||T1||/||T2|| : 3.2022 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 2 3 | 12 | | 0.949170 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 6 2 2 | 6 17 | 454 | 0.232092 | | 1 1 3 1 | 3 7 1 2 | 20 18 | 496 | -0.062140 | | 1 1 3 1 | 4 7 1 2 | 21 18 | 497 | -0.106317 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9849 Printed all single excitations greater than 0.190907 Printed all double excitations greater than 0.059618 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.299451 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.299733 8.156144 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.299733 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.299733 8.156136 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 -123.549693748768419 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.1561 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.9637 % Double Excitation Contribution : 5.0363 % ||T1||/||T2|| : 4.3423 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 11 | | 0.969673 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 6 1 2 | 5 17 | 453 | -0.080972 | | 3 1 1 1 | 1 6 2 2 | 6 17 | 454 | 0.126644 | | 3 1 1 1 | 2 6 2 2 | 7 17 | 455 | 0.048631 | | 3 1 1 1 | 3 6 2 2 | 8 17 | 456 | -0.085192 | | 3 2 2 1 | 5 3 1 2 | 11 8 | 1327 | 0.048631 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9873 Printed all single excitations greater than 0.194899 Printed all double excitations greater than 0.044883 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 3332 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= 0.734470 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2101084660 5.7173421952 2 0.5070690227 13.7980499985 3 0.6952168054 18.9178116021 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -123.639317789694147 @@ 3 2 -123.342357233004165 @@ 3 3 -123.154209450292910 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.7173 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4725 % Double Excitation Contribution (+/-): 0.0539 % / 0.4736 % ||T1||/||T2|| : 13.7328 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 11 | | 0.953881 | | 3 1 | 2 3 | 12 | | -0.286802 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 6 1 2 | 5 17 | (-) 453 | 0.020829 | | 3 1 1 1 | 1 6 2 2 | 6 17 | (-) 454 | -0.036262 | | 3 1 1 1 | 3 6 2 2 | 8 17 | (-) 456 | 0.021393 | | 4 1 2 1 | 2 6 1 2 | 17 17 | (-) 465 | 0.017505 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9973 Printed all single excitations greater than 0.199472 Printed all double excitations greater than 0.014525 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.7980 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2949 % Double Excitation Contribution (+/-): 0.0771 % / 0.6280 % ||T1||/||T2|| : 11.8668 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 11 | | 0.279433 | | 3 1 | 2 3 | 12 | | 0.955914 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 6 2 2 | 6 17 | (-) 454 | -0.024136 | | 1 1 3 1 | 5 6 1 2 | 22 17 | (-) 470 | 0.027388 | | 1 1 3 1 | 3 7 1 2 | 20 18 | (-) 496 | 0.036396 | | 1 1 3 1 | 4 7 1 2 | 21 18 | (-) 497 | -0.027110 | | 1 1 3 1 | 6 7 1 2 | 23 18 | (-) 499 | 0.023946 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9979 Printed all single excitations greater than 0.199294 Printed all double excitations greater than 0.016794 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 18.9178 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 16.4167 % Double Excitation Contribution (+/-): 0.3459 % / 83.2374 % ||T1||/||T2|| : 0.4432 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 | 18 | | 0.389526 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 6 1 2 | 5 17 | (-) 453 | 0.815338 | | 1 1 3 1 | 3 7 1 2 | 20 18 | (-) 496 | -0.372142 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9772 Printed all single excitations greater than 0.081035 Printed all double excitations greater than 0.182848 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= 0.695217 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.210137 5.718123 2 0.507096 13.798795 3 0.695810 18.933963 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= 0.695810 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.210137 5.718111 2 0.507096 13.798784 3 0.695803 18.933751 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 -123.153623680429774 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.7181 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4727 % Double Excitation Contribution (+/-): 0.0539 % / 0.4735 % ||T1||/||T2|| : 13.7345 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 11 | | 0.953877 | | 3 1 | 2 3 | 12 | | -0.286817 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 6 1 2 | 5 17 | (-) 453 | 0.020801 | | 3 1 1 1 | 1 6 2 2 | 6 17 | (-) 454 | -0.036260 | | 3 1 1 1 | 3 6 2 2 | 8 17 | (-) 456 | 0.021393 | | 4 1 2 1 | 2 6 1 2 | 17 17 | (-) 465 | 0.017506 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9973 Printed all single excitations greater than 0.199472 Printed all double excitations greater than 0.014523 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.7988 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2951 % Double Excitation Contribution (+/-): 0.0771 % / 0.6278 % ||T1||/||T2|| : 11.8685 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 11 | | 0.279417 | | 3 1 | 2 3 | 12 | | 0.955919 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 6 2 2 | 6 17 | (-) 454 | -0.024132 | | 1 1 3 1 | 5 6 1 2 | 22 17 | (-) 470 | 0.027388 | | 1 1 3 1 | 3 7 1 2 | 20 18 | (-) 496 | 0.036371 | | 1 1 3 1 | 4 7 1 2 | 21 18 | (-) 497 | -0.027112 | | 1 1 3 1 | 6 7 1 2 | 23 18 | (-) 499 | 0.023942 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9979 Printed all single excitations greater than 0.199294 Printed all double excitations greater than 0.016792 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 18.9338 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 16.5453 % Double Excitation Contribution (+/-): 0.3453 % / 83.1094 % ||T1||/||T2|| : 0.4453 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 | 18 | | 0.391062 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 6 1 2 | 5 17 | (-) 453 | 0.814372 | | 1 1 3 1 | 3 7 1 2 | 20 18 | (-) 496 | -0.372478 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9772 Printed all single excitations greater than 0.081352 Printed all double excitations greater than 0.182707 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= 0.507096 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.210309 5.722805 2 0.507278 13.803749 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= 0.507278 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.210309 5.722802 2 0.507278 13.803746 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 -123.342147897095074 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.7228 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4758 % Double Excitation Contribution (+/-): 0.0536 % / 0.4707 % ||T1||/||T2|| : 13.7751 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 11 | | 0.953857 | | 3 1 | 2 3 | 12 | | -0.286927 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 6 1 2 | 5 17 | (-) 453 | 0.020676 | | 3 1 1 1 | 1 6 2 2 | 6 17 | (-) 454 | -0.036184 | | 3 1 1 1 | 3 6 2 2 | 8 17 | (-) 456 | 0.021385 | | 4 1 2 1 | 2 6 1 2 | 17 17 | (-) 465 | 0.017394 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9973 Printed all single excitations greater than 0.199475 Printed all double excitations greater than 0.014481 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.8037 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3004 % Double Excitation Contribution (+/-): 0.0762 % / 0.6234 % ||T1||/||T2|| : 11.9136 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 11 | | 0.279445 | | 3 1 | 2 3 | 12 | | 0.955936 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 6 2 2 | 6 17 | (-) 454 | -0.024066 | | 1 1 3 1 | 5 6 1 2 | 22 17 | (-) 470 | 0.027201 | | 1 1 3 1 | 3 7 1 2 | 20 18 | (-) 496 | 0.036251 | | 1 1 3 1 | 4 7 1 2 | 21 18 | (-) 497 | -0.027080 | | 1 1 3 1 | 6 7 1 2 | 23 18 | (-) 499 | 0.023931 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9979 Printed all single excitations greater than 0.199299 Printed all double excitations greater than 0.016729 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.210309 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.210533 5.728882 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.210533 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.210532 5.728879 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 -123.638893814703479 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.7289 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4794 % Double Excitation Contribution (+/-): 0.0532 % / 0.4674 % ||T1||/||T2|| : 13.8232 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 11 | | 0.953846 | | 3 1 | 2 3 | 12 | | -0.287013 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 6 1 2 | 5 17 | (-) 453 | 0.020510 | | 3 1 1 1 | 1 6 2 2 | 6 17 | (-) 454 | -0.036096 | | 3 1 1 1 | 3 6 2 2 | 8 17 | (-) 456 | 0.021373 | | 4 1 2 1 | 2 6 1 2 | 17 17 | (-) 465 | 0.017267 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9973 Printed all single excitations greater than 0.199479 Printed all double excitations greater than 0.014431 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1488 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= 0.755337 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5731116372 15.5951609544 2 0.7416024968 20.1800304716 3 0.7549353132 20.5428348599 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -123.276314618560278 @@ 4 2 -123.107823758932383 @@ 4 3 -123.094490942579313 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.5952 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 8.5705 % Double Excitation Contribution : 91.4295 % ||T1||/||T2|| : 0.3062 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 | 12 | | -0.123726 | | 3 2 | 1 1 | 7 | | -0.123726 | | 4 1 | 1 3 | 5 | | -0.228162 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 3 | 11 11 | 291 | -0.831207 | | 3 2 1 1 | 2 1 3 3 | 12 11 | 292 | 0.325678 | | 3 2 1 1 | 1 2 3 3 | 11 12 | 319 | 0.325678 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9928 Printed all single excitations greater than 0.058551 Printed all double excitations greater than 0.191238 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 20.1800 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.6662 % Double Excitation Contribution : 10.3338 % ||T1||/||T2|| : 2.9457 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 | 12 | | -0.643623 | | 3 2 | 1 1 | 7 | | 0.643623 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 3 3 | 12 11 | 292 | -0.159201 | | 3 2 1 1 | 1 2 3 3 | 11 12 | 319 | 0.159201 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9377 Printed all single excitations greater than 0.189384 Printed all double excitations greater than 0.064292 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 20.5428 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.9485 % Double Excitation Contribution : 9.0515 % ||T1||/||T2|| : 3.1698 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 | 12 | | 0.644757 | | 3 2 | 1 1 | 7 | | 0.644757 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 3 | 11 11 | 291 | -0.181383 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9297 Printed all single excitations greater than 0.190734 Printed all double excitations greater than 0.060171 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= 0.754935 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.573116 15.595284 2 0.741603 20.180033 3 0.754935 20.542833 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 -123.094491016616004 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.5953 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 8.5706 % Double Excitation Contribution : 91.4294 % ||T1||/||T2|| : 0.3062 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 | 12 | | -0.123728 | | 3 2 | 1 1 | 7 | | -0.123728 | | 4 1 | 1 3 | 5 | | -0.228162 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 3 | 11 11 | 291 | -0.831207 | | 3 2 1 1 | 2 1 3 3 | 12 11 | 292 | 0.325678 | | 3 2 1 1 | 1 2 3 3 | 11 12 | 319 | 0.325678 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9928 Printed all single excitations greater than 0.058551 Printed all double excitations greater than 0.191237 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 20.1800 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.6662 % Double Excitation Contribution : 10.3338 % ||T1||/||T2|| : 2.9457 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 | 12 | | -0.643623 | | 3 2 | 1 1 | 7 | | 0.643623 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 3 3 | 12 11 | 292 | -0.159201 | | 3 2 1 1 | 1 2 3 3 | 11 12 | 319 | 0.159201 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9377 Printed all single excitations greater than 0.189384 Printed all double excitations greater than 0.064292 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 20.5428 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.9484 % Double Excitation Contribution : 9.0516 % ||T1||/||T2|| : 3.1698 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 | 12 | | 0.644756 | | 3 2 | 1 1 | 7 | | 0.644756 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 3 | 11 11 | 291 | -0.181386 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9297 Printed all single excitations greater than 0.190734 Printed all double excitations greater than 0.060172 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= 0.741603 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.573267 15.599379 2 0.741614 20.180341 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 -123.107812344096445 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.5994 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 8.5758 % Double Excitation Contribution : 91.4242 % ||T1||/||T2|| : 0.3063 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 | 12 | | -0.123761 | | 3 2 | 1 1 | 7 | | -0.123761 | | 4 1 | 1 3 | 5 | | -0.228237 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 3 | 11 11 | 291 | -0.831154 | | 3 2 1 1 | 2 1 3 3 | 12 11 | 292 | 0.325707 | | 3 2 1 1 | 1 2 3 3 | 11 12 | 319 | 0.325707 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9928 Printed all single excitations greater than 0.058569 Printed all double excitations greater than 0.191232 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 20.1803 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.6725 % Double Excitation Contribution : 10.3275 % ||T1||/||T2|| : 2.9467 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 | 12 | | -0.643654 | | 3 2 | 1 1 | 7 | | 0.643654 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 3 3 | 12 11 | 292 | -0.159177 | | 3 2 1 1 | 1 2 3 3 | 11 12 | 319 | 0.159177 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9377 Printed all single excitations greater than 0.189391 Printed all double excitations greater than 0.064273 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.573267 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.575042 15.647691 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.575042 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.575025 15.647215 Converged root to diff. 0.000017 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -123.274401672833946 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.6472 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 8.6888 % Double Excitation Contribution : 91.3112 % ||T1||/||T2|| : 0.3085 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 | 12 | | -0.124505 | | 3 2 | 1 1 | 7 | | -0.124505 | | 4 1 | 1 3 | 5 | | -0.229829 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 3 | 11 11 | 291 | -0.829909 | | 3 2 1 1 | 2 1 3 3 | 12 11 | 292 | 0.326422 | | 3 2 1 1 | 1 2 3 3 | 11 12 | 319 | 0.326422 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9928 Printed all single excitations greater than 0.058954 Printed all double excitations greater than 0.191114 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 2960 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= 0.752179 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5613559826 15.2752733218 2 0.7207270604 19.6119809501 3 0.7514781459 20.4487605546 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -123.288070273107508 @@ 4 2 -123.128699195370388 @@ 4 3 -123.097948109793208 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.2753 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 11.9121 % Double Excitation Contribution (+/-): 0.4700 % / 87.6179 % ||T1||/||T2|| : 0.3677 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 | 12 | | -0.234167 | | 3 2 | 1 1 | 7 | | 0.234167 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 3 | 11 11 | (-) 291 | -0.820500 | | 3 2 1 1 | 2 1 3 3 | 12 11 | (-) 292 | 0.308224 | | 3 2 1 1 | 1 2 3 3 | 11 12 | (-) 319 | 0.308224 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9864 Printed all single excitations greater than 0.069028 Printed all double excitations greater than 0.187710 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 : 97.9410 % Double Excitation Contribution (+/-): 0.3980 % / 1.6610 % ||T1||/||T2|| : 6.8969 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 | 12 | | 0.654159 | | 2 3 | 2 1 | 13 | | -0.206930 | | 3 2 | 1 1 | 7 | | 0.654159 | | 3 2 | 2 1 | 8 | | -0.206930 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 3 3 | 12 11 | (-) 292 | 0.047456 | | 3 2 1 1 | 1 2 3 3 | 11 12 | (-) 319 | -0.047456 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9726 Printed all single excitations greater than 0.197930 Printed all double excitations greater than 0.028699 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 20.4488 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.0545 % Double Excitation Contribution (+/-): 0.3966 % / 2.5489 % ||T1||/||T2|| : 5.7402 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 | 12 | | 0.664305 | | 2 3 | 2 1 | 13 | | -0.200388 | | 3 2 | 1 1 | 7 | | -0.664305 | | 3 2 | 2 1 | 8 | | 0.200388 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 3 | 11 11 | (-) 291 | -0.104170 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9868 Printed all single excitations greater than 0.197032 Printed all double excitations greater than 0.034325 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= 0.751478 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.561364 15.275502 2 0.720726 19.611948 3 0.751477 20.448730 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 -123.097949241416231 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.2755 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 11.9130 % Double Excitation Contribution (+/-): 0.4700 % / 87.6170 % ||T1||/||T2|| : 0.3678 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 | 12 | | -0.234176 | | 3 2 | 1 1 | 7 | | 0.234176 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 3 | 11 11 | (-) 291 | -0.820496 | | 3 2 1 1 | 2 1 3 3 | 12 11 | (-) 292 | 0.308222 | | 3 2 1 1 | 1 2 3 3 | 11 12 | (-) 319 | 0.308222 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9864 Printed all single excitations greater than 0.069030 Printed all double excitations greater than 0.187709 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.6119 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9410 % Double Excitation Contribution (+/-): 0.3980 % / 1.6610 % ||T1||/||T2|| : 6.8969 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 | 12 | | 0.654159 | | 2 3 | 2 1 | 13 | | -0.206930 | | 3 2 | 1 1 | 7 | | 0.654159 | | 3 2 | 2 1 | 8 | | -0.206930 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 3 3 | 12 11 | (-) 292 | 0.047456 | | 3 2 1 1 | 1 2 3 3 | 11 12 | (-) 319 | -0.047456 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9726 Printed all single excitations greater than 0.197930 Printed all double excitations greater than 0.028699 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 20.4487 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.0544 % Double Excitation Contribution (+/-): 0.3966 % / 2.5490 % ||T1||/||T2|| : 5.7401 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 | 12 | | 0.664304 | | 2 3 | 2 1 | 13 | | -0.200387 | | 3 2 | 1 1 | 7 | | -0.664304 | | 3 2 | 2 1 | 8 | | 0.200387 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 3 | 11 11 | (-) 291 | -0.104174 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9868 Printed all single excitations greater than 0.197032 Printed all double excitations greater than 0.034326 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= 0.720726 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.561721 15.285208 2 0.720734 19.612166 Converged root to diff. -0.000008 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -123.128692393504522 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.2852 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 11.9318 % Double Excitation Contribution (+/-): 0.4689 % / 87.5992 % ||T1||/||T2|| : 0.3681 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 | 12 | | -0.234361 | | 3 2 | 1 1 | 7 | | 0.234361 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 3 | 11 11 | (-) 291 | -0.820286 | | 3 2 1 1 | 2 1 3 3 | 12 11 | (-) 292 | 0.308361 | | 3 2 1 1 | 1 2 3 3 | 11 12 | (-) 319 | 0.308361 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9864 Printed all single excitations greater than 0.069085 Printed all double excitations greater than 0.187689 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 : 97.9446 % Double Excitation Contribution (+/-): 0.3972 % / 1.6582 % ||T1||/||T2|| : 6.9031 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 | 12 | | 0.654189 | | 2 3 | 2 1 | 13 | | -0.206909 | | 3 2 | 1 1 | 7 | | 0.654189 | | 3 2 | 2 1 | 8 | | -0.206909 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 3 3 | 12 11 | (-) 292 | 0.047436 | | 3 2 1 1 | 1 2 3 3 | 11 12 | (-) 319 | -0.047436 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9727 Printed all single excitations greater than 0.197934 Printed all double excitations greater than 0.028673 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.561721 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.563495 15.333483 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.563495 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.563478 15.333025 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 -123.285947941754060 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.3330 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 12.0943 % Double Excitation Contribution (+/-): 0.4638 % / 87.4419 % ||T1||/||T2|| : 0.3709 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 | 12 | | -0.235927 | | 3 2 | 1 1 | 7 | | 0.235927 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 3 | 11 11 | (-) 291 | -0.818922 | | 3 2 1 1 | 2 1 3 3 | 12 11 | (-) 292 | 0.308907 | | 3 2 1 1 | 1 2 3 3 | 11 12 | (-) 319 | 0.308907 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9863 Printed all single excitations greater than 0.069554 Printed all double excitations greater than 0.187516 ******************************************************************************* ******************************************************************************* * * * * * SUMMARY OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* Total SCF energy: -123.5975479583 Total MP2 energy: -123.8310913412 Total CC2 energy: -123.8327513618 +=============================================================================+ | sym. | Exci. | CC2 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.3598692 | 9.79254 | 78982.151 | 97.79 | | ^1A1 | 2 | 0.5669826 | 15.42838 | 124438.302 | 98.39 | | ^1A1 | 3 | 0.7450056 | 20.27263 | 163509.831 | 96.61 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.3290638 | 8.95428 | 72221.149 | 99.55 | | ^3A1 | 2 | 0.4549127 | 12.37880 | 99841.797 | 99.83 | | ^3A1 | 3 | 0.6993921 | 19.03143 | 153498.825 | 99.03 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.3036081 | 8.26160 | 66634.282 | 97.64 | | ^1B1 | 2 | 0.5652147 | 15.38028 | 124050.294 | 97.80 | | ^1B1 | 3 | 0.7647228 | 20.80916 | 167837.245 | 95.62 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.2063310 | 5.61455 | 45284.429 | 99.73 | | ^3B1 | 2 | 0.5058277 | 13.76427 | 111016.348 | 99.76 | | ^3B1 | 3 | 0.7478426 | 20.34983 | 164132.476 | 98.48 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.3036081 | 8.26160 | 66634.282 | 97.64 | | ^1B2 | 2 | 0.5652147 | 15.38028 | 124050.294 | 97.80 | | ^1B2 | 3 | 0.7647228 | 20.80916 | 167837.245 | 95.62 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.2063310 | 5.61455 | 45284.429 | 99.73 | | ^3B2 | 2 | 0.5058277 | 13.76427 | 111016.348 | 99.76 | | ^3B2 | 3 | 0.7478426 | 20.34983 | 164132.476 | 98.48 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.7438110 | 20.24013 | 163247.651 | 96.57 | | ^1A2 | 2 | 0.7450074 | 20.27268 | 163510.227 | 95.71 | | ^1A2 | 3 | 0.8788663 | 23.91517 | 192888.858 | 88.00 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.7209061 | 19.61685 | 158220.588 | 98.96 | | ^3A2 | 2 | 0.7417977 | 20.18534 | 162805.780 | 98.66 | | ^3A2 | 3 | 0.8478558 | 23.07133 | 186082.827 | 99.76 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -123.4728821980 2 ^1A1 -123.2657687349 3 ^1A1 -123.0877457489 1 ^3A1 -123.5036875926 2 ^3A1 -123.3778386600 3 ^3A1 -123.1333592495 1 ^1B1 -123.5291432299 2 ^1B1 -123.2675366295 3 ^1B1 -123.0680285967 1 ^3B1 -123.6264203209 2 ^3B1 -123.3269236560 3 ^3B1 -123.0849087686 1 ^1B2 -123.5291432299 2 ^1B2 -123.2675366295 3 ^1B2 -123.0680285967 1 ^3B2 -123.6264203209 2 ^3B2 -123.3269236560 3 ^3B2 -123.0849087686 1 ^1A2 -123.0889403284 2 ^1A2 -123.0877439417 3 ^1A2 -122.9538850502 1 ^3A2 -123.1118453112 2 ^3A2 -123.0909536404 3 ^3A2 -122.9848956104 Total SCF energy: -123.5975479583 Total RSTAR energy: -123.8327513618 Total CCSD energy: -123.8450277763 +=============================================================================+ | sym. | Exci. | CCSD Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.3591309 | 9.77245 | 78820.114 | 95.94 | | ^1A1 | 2 | 0.5607305 | 15.25825 | 123066.111 | 95.60 | | ^1A1 | 3 | 0.6054300 | 16.47459 | 132876.534 | 17.19 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.3309216 | 9.00483 | 72628.896 | 99.19 | | ^3A1 | 2 | 0.4597594 | 12.51069 | 100905.525 | 99.54 | | ^3A1 | 3 | 0.6967707 | 18.96010 | 152923.495 | 98.64 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.3011636 | 8.19508 | 66097.768 | 95.35 | | ^1B1 | 2 | 0.5564490 | 15.14175 | 122126.427 | 92.04 | | ^1B1 | 3 | 0.7504323 | 20.42030 | 164700.860 | 10.70 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.2109472 | 5.74017 | 46297.556 | 99.52 | | ^3B1 | 2 | 0.5084229 | 13.83489 | 111585.929 | 99.38 | | ^3B1 | 3 | 0.7344702 | 19.98595 | 161197.585 | 35.93 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.3011636 | 8.19508 | 66097.768 | 95.35 | | ^1B2 | 2 | 0.5564490 | 15.14175 | 122126.427 | 92.04 | | ^1B2 | 3 | 0.7504323 | 20.42030 | 164700.860 | 10.70 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.2109472 | 5.74017 | 46297.556 | 99.52 | | ^3B2 | 2 | 0.5084229 | 13.83489 | 111585.929 | 99.38 | | ^3B2 | 3 | 0.7344702 | 19.98595 | 161197.585 | 35.93 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.6054301 | 16.47459 | 132876.556 | 11.54 | | ^1A2 | 2 | 0.7417150 | 20.18309 | 162787.632 | 92.93 | | ^1A2 | 3 | 0.7553372 | 20.55377 | 165777.346 | 90.41 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.5960882 | 16.22039 | 130826.237 | 17.52 | | ^3A2 | 2 | 0.7195767 | 19.58068 | 157928.820 | 98.44 | | ^3A2 | 3 | 0.7521794 | 20.46784 | 165084.289 | 96.87 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -123.4858969107 2 ^1A1 -123.2842973095 3 ^1A1 -123.2395977325 1 ^3A1 -123.5141061731 2 ^3A1 -123.3852683724 3 ^3A1 -123.1482570582 1 ^1B1 -123.5438641809 2 ^1B1 -123.2885788255 3 ^1B1 -123.0945954348 1 ^3B1 -123.6340805866 2 ^3B1 -123.3366048695 3 ^3B1 -123.1105575295 1 ^1B2 -123.5438641809 2 ^1B2 -123.2885788255 3 ^1B2 -123.0945954348 1 ^3B2 -123.6340805866 2 ^3B2 -123.3366048695 3 ^3B2 -123.1105575295 1 ^1A2 -123.2395976361 2 ^1A2 -123.1033127432 3 ^1A2 -123.0896906027 1 ^3A2 -123.2489395755 2 ^3A2 -123.1254511186 3 ^3A2 -123.0928484038 Total SCF energy: -123.5975479583 Total RSTAR energy: -123.8450277763 Total CC3 energy: -123.8494262557 +=============================================================================+ | sym. | Exci. | CC3 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.3570211 | 9.71504 | 78357.084 | 95.46 | | ^1A1 | 2 | 0.5590437 | 15.21235 | 122695.918 | 95.14 | | ^1A1 | 3 | 0.5750181 | 15.64704 | 126201.878 | 13.27 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.3288677 | 8.94895 | 72178.125 | 99.10 | | ^3A1 | 2 | 0.4600220 | 12.51784 | 100963.161 | 99.48 | | ^3A1 | 3 | 0.6986472 | 19.01116 | 153335.328 | 98.27 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.2997325 | 8.15614 | 65783.681 | 94.96 | | ^1B1 | 2 | 0.5546319 | 15.09230 | 121727.632 | 91.11 | | ^1B1 | 3 | 0.7111597 | 19.35164 | 156081.518 | 5.19 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.2105324 | 5.72888 | 46206.529 | 99.48 | | ^3B1 | 2 | 0.5072784 | 13.80375 | 111334.730 | 99.30 | | ^3B1 | 3 | 0.6958026 | 18.93375 | 152711.012 | 16.55 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.2997325 | 8.15614 | 65783.681 | 94.96 | | ^1B2 | 2 | 0.5546319 | 15.09230 | 121727.632 | 91.11 | | ^1B2 | 3 | 0.7111597 | 19.35164 | 156081.518 | 5.19 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.2105324 | 5.72888 | 46206.529 | 99.48 | | ^3B2 | 2 | 0.5072784 | 13.80375 | 111334.730 | 99.30 | | ^3B2 | 3 | 0.6958026 | 18.93375 | 152711.012 | 16.55 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.5750246 | 15.64721 | 126203.307 | 8.69 | | ^1A2 | 2 | 0.7416139 | 20.18034 | 162765.438 | 89.67 | | ^1A2 | 3 | 0.7549352 | 20.54283 | 165689.132 | 90.95 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.5634783 | 15.33302 | 123669.194 | 12.09 | | ^3A2 | 2 | 0.7207339 | 19.61217 | 158182.797 | 97.94 | | ^3A2 | 3 | 0.7514770 | 20.44873 | 164930.139 | 97.05 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -123.4924051097 2 ^1A1 -123.2903825142 3 ^1A1 -123.2744081870 1 ^3A1 -123.5205585181 2 ^3A1 -123.3894042419 3 ^3A1 -123.1507790869 1 ^1B1 -123.5496937488 2 ^1B1 -123.2947943513 3 ^1B1 -123.1382665254 1 ^3B1 -123.6388938147 2 ^3B1 -123.3421478971 3 ^3B1 -123.1536236804 1 ^1B2 -123.5496937488 2 ^1B2 -123.2947943513 3 ^1B2 -123.1382665254 1 ^3B2 -123.6388938147 2 ^3B2 -123.3421478971 3 ^3B2 -123.1536236804 1 ^1A2 -123.2744016728 2 ^1A2 -123.1078123441 3 ^1A2 -123.0944910166 1 ^3A2 -123.2859479418 2 ^3A2 -123.1286923935 3 ^3A2 -123.0979492414 1 a.u. = 27.21138 eV. 1 a.u. = 219474.62934 cm-1. ******************************************************************************* ******************************************************************************* * * * * * END OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* CPU and wall time for CC : 743.866 108.255 Date and time (Linux) : Wed Oct 9 15:38:56 2019 Host name : nazare063.cluster .-------------------------------------. | End of Coupled Cluster Section (CC) | `-------------------------------------' Total CPU time used in DALTON: 12 minutes 24 seconds Total wall time used in DALTON: 1 minute 48 seconds Date and time (Linux) : Wed Oct 9 15:38:56 2019 Host name : nazare063.cluster