************************************************************************ *************** 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 14:37:02 2019 Host name : nazare077.cluster * Work memory size : 6400000000 = 47.684 gigabytes. * Directories for basis set searches: 1) /home/CEISAM/jacquemin-d/TITOU/CO/DZ 2) /home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis Compilation information ----------------------- Who compiled | blondel-a Host | jaws.cluster System | Linux-3.10.0-862.9.1.el7.x86_64 CMake generator | Unix Makefiles Processor | x86_64 64-bit integers | ON MPI | OFF Fortran compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/ifort Fortran compiler version | ifort (IFORT) 18.0.3 20180410 C compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/icc C compiler version | icc (ICC) 18.0.3 20180410 C++ compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/icpc C++ compiler version | icpc (ICC) 18.0.3 20180410 Static linking | ON Last Git revision | 9303ffee678b31bc7478a34c517e03bc6fdd0083 Git branch | master Configuration time | 2018-07-26 15:11:23.544354 Content of the .dal input file ---------------------------------- **DALTON INPUT .RUN WAVE FUNCTIONS **INTEGRALS .DIPLEN .DEROVL .DERHAM **WAVE FUNCTIONS .CC *CC INP .CC2 .CCSD .CC3 *CCEXCI .NCCEXCI 3 3 3 3 3 3 3 3 **END OF DALTON INPUT Content of the .mol file ---------------------------- BASIS cc-pVDZ CO/Scan Dalton Run w/o symmetry AtomTypes=2 Charge=0 Cartesian Charge=6.0 Atoms=1 C 0.0000000 0.0000000000 0.000 Charge=8.0 Atoms=1 O 0.00000000 0.0000000000 2.700 ******************************************************************* *********** 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: 6.00000 Number of symmetry independent centers: 1 Number of basis sets to read; 2 Basis set file used for this atomic type with Z = 6 : "/home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis/cc-pVDZ" Atomic type no. 2 -------------------- Nuclear charge: 8.00000 Number of symmetry independent centers: 1 Number of basis sets to read; 2 Basis set file used for this atomic type with Z = 8 : "/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 ---------------------------- 8 : 0.00000000 0.00000000 1.15735304 Isotope 1 6 : 0.00000000 0.00000000 -1.54264696 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 --------------- C 12.000000 O 15.994915 Total mass: 27.994915 amu Natural abundance: 98.663 % 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 ---------------------------------------------------------------------- C 1 6.0000 27 15 [9s4p1d|3s2p1d] O 1 8.0000 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 C : 1 x 0.0000000000 2 y 0.0000000000 3 z -1.5426469593 O : 4 x 0.0000000000 5 y 0.0000000000 6 z 1.1573530407 Symmetry Coordinates -------------------- Number of coordinates in each symmetry: 2 2 2 0 Symmetry A1 ( 1) 1 C z 3 2 O z 6 Symmetry B1 ( 2) 3 C x 1 4 O x 4 Symmetry B2 ( 3) 5 C y 2 6 O y 5 Interatomic separations (in Angstrom): -------------------------------------- C O ------ ------ C : 0.000000 O : 1.428778 0.000000 Max interatomic separation is 1.4288 Angstrom ( 2.7000 Bohr) between atoms 2 and 1, "O " and "C ". Min YX interatomic separation is 1.4288 Angstrom ( 2.7000 Bohr) Bond distances (Angstrom): -------------------------- atom 1 atom 2 distance ------ ------ -------- bond distance: O C 1.428778 Principal moments of inertia (u*A**2) and principal axes -------------------------------------------------------- IA 0.000000 0.000000 0.000000 1.000000 IB 13.996319 0.000000 1.000000 0.000000 IC 13.996319 1.000000 0.000000 0.000000 Rotational constants -------------------- @ The molecule is linear. B = 36107.99 MHz ( 1.204433 cm-1) @ Nuclear repulsion energy : 17.777777777778 Hartree Symmetry Orbitals ----------------- Number of orbitals in each symmetry: 16 6 6 2 Symmetry A1 ( 1) 1 C s 1 2 C s 2 3 C s 3 4 C pz 6 5 C pz 9 6 C dxx 10 7 C dyy 13 8 C dzz 15 9 O s 16 10 O s 17 11 O s 18 12 O pz 21 13 O pz 24 14 O dxx 25 15 O dyy 28 16 O dzz 30 Symmetry B1 ( 2) 17 C px 4 18 C px 7 19 C dxz 12 20 O px 19 21 O px 22 22 O dxz 27 Symmetry B2 ( 3) 23 C py 5 24 C py 8 25 C dyz 14 26 O py 20 27 O py 23 28 O dyz 29 Symmetry A2 ( 4) 29 C dxy 11 30 O 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 0.00294257 0.00747927 0.02494815 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 -20.682591 -11.341144 -1.451340 -0.805453 -0.502728 -0.221644 Huckel EWMO eigenvalues for symmetry : 2 -0.669854 -0.353246 Huckel EWMO eigenvalues for symmetry : 3 -0.669854 -0.353246 ********************************************************************** *SIRIUS* a direct, restricted step, second order MCSCF program * ********************************************************************** Date and time (Linux) : Wed Oct 9 14:37:02 2019 Host name : nazare077.cluster Title lines from ".mol" input file: CO/Scan Dalton Run w/o symmetry Print level on unit LUPRI = 2 is 0 Print level on unit LUW4 = 2 is 5 @ (Integral direct) CC calculation. @ This is a combination run starting with @ a restricted, closed shell Hartree-Fock calculation Initial molecular orbitals are obtained according to ".MOSTART EWMO " input option Wave function specification ============================ For the specification of the Coupled Cluster: see later. @ Wave function type --- CC --- @ Number of closed shell electrons 14 @ Number of electrons in active shells 0 @ Total charge of the molecule 0 @ Spin multiplicity and 2 M_S 1 0 @ Total number of symmetries 4 (point group: C2v) @ Reference state symmetry 1 (irrep name : A1 ) Orbital specifications ====================== @ Abelian symmetry species All | 1 2 3 4 @ | A1 B1 B2 A2 --- | --- --- --- --- @ Total number of orbitals 30 | 16 6 6 2 @ Number of basis functions 30 | 16 6 6 2 ** Automatic occupation of RHF orbitals ** -- Initial occupation of symmetries is determined from extended Huckel guess. -- Initial occupation of symmetries is : @ Occupied SCF orbitals 7 | 5 1 1 0 Maximum number of Fock iterations 0 Maximum number of DIIS iterations 60 Maximum number of QC-SCF iterations 60 Threshold for SCF convergence 1.00D-06 Changes of defaults for CC: --------------------------- -Iterative triple excitations included -Excitation energies calculated *********************************************** ***** DIIS acceleration of SCF iterations ***** *********************************************** C1-DIIS algorithm; max error vectors = 8 Automatic occupation of symmetries with 14 electrons. Iter Total energy Error norm Delta(E) SCF occupation ----------------------------------------------------------------------------- Calculating AOSUPINT (Precalculated AO two-electron integrals are transformed to P-supermatrix elements. Threshold for discarding integrals : 1.00D-12 ) @ 1 -112.418547489 1.73D+00 -1.12D+02 5 1 1 0 Virial theorem: -V/T = 2.003223 @ MULPOP C 0.63; O -0.63; 1 Level shift: doubly occupied orbital energies shifted by -2.00D-01 ----------------------------------------------------------------------------- @ 2 -112.545373000 1.07D+00 -1.27D-01 5 1 1 0 Virial theorem: -V/T = 2.016645 @ MULPOP C -0.04; O 0.04; 2 Level shift: doubly occupied orbital energies shifted by -2.00D-01 ----------------------------------------------------------------------------- @ 3 -112.601507296 2.09D-01 -5.61D-02 5 1 1 0 Virial theorem: -V/T = 2.007137 @ MULPOP C 0.34; O -0.34; 3 Level shift: doubly occupied orbital energies shifted by -5.00D-02 ----------------------------------------------------------------------------- @ 4 -112.604298126 6.91D-02 -2.79D-03 5 1 1 0 Virial theorem: -V/T = 2.008951 @ MULPOP C 0.35; O -0.35; 4 Level shift: doubly occupied orbital energies shifted by -2.50D-02 ----------------------------------------------------------------------------- @ 5 -112.604957784 2.62D-02 -6.60D-04 5 1 1 0 Virial theorem: -V/T = 2.008972 @ MULPOP C 0.35; O -0.35; 5 Level shift: doubly occupied orbital energies shifted by -1.25D-02 ----------------------------------------------------------------------------- @ 6 -112.605143484 1.33D-02 -1.86D-04 5 1 1 0 Virial theorem: -V/T = 2.008913 @ MULPOP C 0.35; O -0.35; 6 Level shift: doubly occupied orbital energies shifted by -1.25D-02 ----------------------------------------------------------------------------- @ 7 -112.605177909 1.08D-03 -3.44D-05 5 1 1 0 Virial theorem: -V/T = 2.008931 @ MULPOP C 0.35; O -0.35; ----------------------------------------------------------------------------- @ 8 -112.605178154 1.41D-04 -2.46D-07 5 1 1 0 Virial theorem: -V/T = 2.008931 @ MULPOP C 0.35; O -0.35; ----------------------------------------------------------------------------- @ 9 -112.605178158 1.14D-05 -3.42D-09 5 1 1 0 Virial theorem: -V/T = 2.008930 @ MULPOP C 0.35; O -0.35; ----------------------------------------------------------------------------- @ 10 -112.605178158 1.72D-06 -1.32D-11 5 1 1 0 Virial theorem: -V/T = 2.008930 @ MULPOP C 0.35; O -0.35; ----------------------------------------------------------------------------- @ 11 -112.605178158 2.92D-07 -3.13D-13 5 1 1 0 @ *** DIIS converged in 11 iterations ! @ Converged SCF energy, gradient: -112.605178157726 2.92D-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 -20.66122165 -11.47552936 -1.34484910 -0.78925462 -0.55163754 0.31693866 0.61072051 0.66168338 1.13930395 1.32808297 1.79810565 1.88108435 2.57279246 2.93769174 3.55022442 5.87247915 2 B1 -0.52905884 0.04999134 0.65855186 1.23311832 1.42271425 3.17611628 3 B2 -0.52905884 0.04999134 0.65855186 1.23311832 1.42271425 3.17611628 4 A2 1.32808297 2.93769174 E(LUMO) : 0.04999134 au (symmetry 2) - E(HOMO) : -0.52905884 au (symmetry 3) ------------------------------------------ gap : 0.57905018 au --- Writing SIRIFC interface file CPU and wall time for SCF : 0.035 0.009 .-----------------------------------. | --- Final results from SIRIUS --- | `-----------------------------------' @ Spin multiplicity: 1 @ Spatial symmetry: 1 ( irrep A1 in C2v ) @ Total charge of molecule: 0 @ Final HF energy: -112.605178157726 @ Nuclear repulsion: 17.777777777778 @ Electronic energy: -130.382955935504 @ Final gradient norm: 0.000000292343 Date and time (Linux) : Wed Oct 9 14:37:02 2019 Host name : nazare077.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 C :s 0.0001 0.9999 -0.0036 0.0201 -0.0018 -0.0392 0.5998 2 C :s 0.0003 0.0006 0.3307 0.8914 0.4125 0.1756 2.5525 3 C :s 0.0010 0.0027 -0.1079 -0.1623 0.1742 0.8879 -3.5596 4 C :pz 0.0004 0.0029 0.2026 0.0310 -0.6957 0.4172 -0.4609 5 C :pz 0.0005 -0.0014 -0.0732 -0.0552 0.1421 1.1210 0.3412 6 C :dxx -0.0001 -0.0010 -0.0067 -0.0010 0.0046 0.0013 0.1657 7 C :dyy -0.0001 -0.0010 -0.0067 -0.0010 0.0046 0.0013 0.1657 8 C :dzz -0.0001 -0.0002 0.0217 0.0116 -0.0305 -0.0085 0.1862 9 O :s 1.0004 0.0001 -0.0040 -0.0025 -0.0016 0.0463 0.0202 10 O :s 0.0026 0.0009 0.8707 -0.4205 0.0854 -0.2401 0.1558 11 O :s -0.0014 -0.0015 -0.0415 -0.0796 0.0645 -1.0663 0.1386 12 O :pz -0.0018 -0.0004 -0.1216 -0.4639 0.5825 0.4385 0.0791 13 O :pz 0.0018 0.0011 0.0209 0.0295 0.0033 0.5262 -0.1143 14 O :dxx -0.0006 0.0001 -0.0023 -0.0016 0.0016 0.0171 0.0015 15 O :dyy -0.0006 0.0001 -0.0023 -0.0016 0.0016 0.0171 0.0015 16 O :dzz -0.0006 -0.0002 0.0068 0.0126 -0.0108 0.0093 0.0076 Orbital 8 9 10 11 12 13 14 1 C :s -0.2108 -0.1087 0.0000 0.0443 0.1516 0.2154 0.0000 2 C :s -1.0110 -0.3657 0.0000 0.4148 0.2772 2.7258 0.0000 3 C :s 1.3531 -0.1424 -0.0000 -1.3727 -1.6196 0.0576 -0.0000 4 C :pz -1.4469 -0.4456 0.0000 -0.4657 -0.2367 -0.0758 0.0000 5 C :pz 1.8520 -0.0081 -0.0000 -0.6728 -0.9138 0.0538 -0.0000 6 C :dxx -0.0653 0.0852 0.4980 -0.1156 0.4334 -0.7237 -0.0517 7 C :dyy -0.0653 0.0852 -0.4980 -0.1156 0.4334 -0.7237 0.0517 8 C :dzz 0.0555 -0.3060 -0.0000 -0.0788 -0.5986 -0.8600 -0.0000 9 O :s 0.0576 0.1147 0.0000 -0.7210 -0.2966 0.1049 0.0000 10 O :s 0.2555 0.6665 0.0000 -2.8496 -0.9853 0.4879 0.0000 11 O :s -0.8837 -0.3143 -0.0000 4.7271 2.6901 -0.5452 -0.0000 12 O :pz -0.5288 1.0078 -0.0000 0.6020 -0.7671 -0.3490 -0.0000 13 O :pz 0.3209 -1.8189 0.0000 -1.5210 -0.0750 0.1348 0.0000 14 O :dxx 0.0314 0.0471 0.0266 -0.1201 -0.0348 0.0249 0.4999 15 O :dyy 0.0314 0.0471 -0.0266 -0.1201 -0.0348 0.0249 -0.4999 16 O :dzz -0.0331 0.0333 -0.0000 -0.2256 -0.0898 0.0127 -0.0000 Orbital 15 1 C :s 0.0553 2 C :s 0.0706 3 C :s 0.3156 4 C :pz 0.8952 5 C :pz 0.1046 6 C :dxx 0.0115 7 C :dyy 0.0115 8 C :dzz 0.5139 9 O :s 0.2936 10 O :s 1.0897 11 O :s -2.1669 12 O :pz 0.0510 13 O :pz 0.8770 14 O :dxx 0.3337 15 O :dyy 0.3337 16 O :dzz -0.6450 Molecular orbitals for symmetry species 2 (B1 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 1 C :px -0.3638 -0.7582 1.5461 -0.0137 -0.1386 0.1025 2 C :px -0.0011 -0.2612 -1.7993 -0.2573 0.3624 0.1039 3 C :dxz -0.0481 0.0115 0.0460 0.2494 0.9821 0.4213 4 O :px -0.8111 0.4655 0.0408 -1.3752 0.3476 0.0966 5 O :px -0.0384 0.1497 0.0999 1.6460 -0.8503 -0.2909 6 O :dxz 0.0226 0.0082 -0.0233 -0.0051 -0.1421 1.0289 Molecular orbitals for symmetry species 3 (B2 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 1 C :py -0.3638 -0.7582 1.5461 -0.0137 -0.1386 0.1025 2 C :py -0.0011 -0.2612 -1.7993 -0.2573 0.3624 0.1039 3 C :dyz -0.0481 0.0115 0.0460 0.2494 0.9821 0.4213 4 O :py -0.8111 0.4655 0.0408 -1.3752 0.3476 0.0966 5 O :py -0.0384 0.1497 0.0999 1.6460 -0.8503 -0.2909 6 O :dyz 0.0226 0.0082 -0.0233 -0.0051 -0.1421 1.0289 Molecular orbitals for symmetry species 4 (A2 ) ------------------------------------------------ Orbital 1 2 1 C :dxy -0.9959 -0.1035 2 O :dxy -0.0533 0.9998 Total CPU time used in SIRIUS : 0.08 seconds Total wall time used in SIRIUS : 0.02 seconds Date and time (Linux) : Wed Oct 9 14:37:02 2019 Host name : nazare077.cluster NOTE: 1 informational messages have been issued. Check output, result, and error files for "INFO". .---------------------------------------. | End of Wave Function Section (SIRIUS) | `---------------------------------------' .------------------------------------------. | Starting in Coupled Cluster Section (CC) | `------------------------------------------' ******************************************************************************* ******************************************************************************* * * * * * START OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 65 Number of t2 amplitudes : 3837 Total number of amplitudes in ccsd : 3902 Iter. 1: Coupled cluster MP2 energy : -112.9577044241845414 Iter. 1: Coupled cluster CC2 energy : -112.9529937391835261 Iter. 2: Coupled cluster CC2 energy : -112.9761622431716717 Iter. 3: Coupled cluster CC2 energy : -112.9930871594209663 Iter. 4: Coupled cluster CC2 energy : -112.9920814222089263 Iter. 5: Coupled cluster CC2 energy : -112.9919105189230635 Iter. 6: Coupled cluster CC2 energy : -112.9921024258216278 Iter. 7: Coupled cluster CC2 energy : -112.9920796159753706 Iter. 8: Coupled cluster CC2 energy : -112.9920707173334051 Iter. 9: Coupled cluster CC2 energy : -112.9920713567575916 Iter. 10: Coupled cluster CC2 energy : -112.9920724744704330 Iter. 11: Coupled cluster CC2 energy : -112.9920727139099625 Iter. 12: Coupled cluster CC2 energy : -112.9920729954365868 Iter. 13: Coupled cluster CC2 energy : -112.9920730475135713 Iter. 14: Coupled cluster CC2 energy : -112.9920730756494720 Iter. 15: Coupled cluster CC2 energy : -112.9920730791605195 CC2 energy converged to within 0.10D-07 is -112.992073079161 Final 2-norm of the CC vector function: 3.03964850D-08 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -112.6051781577 Total MP2 energy: -112.9577044242 Total CC2 energy: -112.9920730792 +--------------------------------------------+ ! Calculating singlet intermediates for CCLR ! +--------------------------------------------+ E-intermediates calculated Fock-intermediate calculated ******************************************************************* * * *---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------* * * *---------- CALCULATION OF EXCITATION ENERGIES >---------* * * ******************************************************************* +--------------------------+ ! CC2 Excitation Energies ! +--------------------------+ -------------------------- Symmetry class Nr.: 1 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 3902 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 61 Start vector guessed from diagonal ... selected element no. 56 Start vector guessed from diagonal ... selected element no. 45 SYMMETRY CLASS NR. 1 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2447180611 6.6591171826 2 0.3151924380 8.5768225294 3 0.5518966773 15.0178725290 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -112.747355018100606 @@ 1 2 -112.676880641202459 @@ 1 3 -112.440176401906683 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.6591 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.3840 % Double Excitation Contribution : 5.6160 % ||T1||/||T2|| : 4.0996 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 56 | | 0.681093 | | 3 3 | 1 1 | 61 | | -0.681093 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 1 1 1 1 | 56 56 | 1596 | -0.115102 | | 3 3 3 3 | 1 1 1 1 | 61 61 | 1891 | 0.115102 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9769 Printed all single excitations greater than 0.194303 Printed all double excitations greater than 0.047396 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.5768 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.9938 % Double Excitation Contribution : 10.0062 % ||T1||/||T2|| : 2.9990 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 45 | | 0.285234 | | 2 2 | 1 1 | 56 | | 0.619851 | | 3 3 | 1 1 | 61 | | 0.619851 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 1 1 1 1 | 56 56 | 1596 | -0.119491 | | 3 2 3 2 | 1 1 1 1 | 61 56 | 1886 | -0.198226 | | 3 3 3 3 | 1 1 1 1 | 61 61 | 1891 | -0.119491 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9579 Printed all single excitations greater than 0.189730 Printed all double excitations greater than 0.063265 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.0179 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.2062 % Double Excitation Contribution : 6.7938 % ||T1||/||T2|| : 3.7040 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 45 | | 0.912769 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 5 4 | 45 34 | 1024 | -0.062969 | | 1 1 1 1 | 3 1 5 4 | 47 34 | 1115 | 0.053511 | | 2 1 2 1 | 1 1 1 4 | 56 34 | 1574 | 0.108368 | | 3 1 3 1 | 1 1 1 4 | 61 34 | 1864 | 0.108368 | | 3 2 3 2 | 1 1 1 1 | 61 56 | 1886 | 0.084298 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9330 Printed all single excitations greater than 0.193087 Printed all double excitations greater than 0.052130 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 7739 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 61 Start vector guessed from diagonal ... selected element no. 56 Start vector guessed from diagonal ... selected element no. 45 SYMMETRY CLASS NR. 1 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1766183717 4.8060303714 2 0.2069250943 5.6307182425 3 0.4385188226 11.9327041646 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -112.815454707441148 @@ 1 2 -112.785147984903375 @@ 1 3 -112.553554256578067 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.8060 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4822 % Double Excitation Contribution (+/-): 0.9800 % / 0.5377 % ||T1||/||T2|| : 8.0552 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 56 | | 0.692962 | | 3 3 | 1 1 | 61 | | 0.692962 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 61 56 | (+) 1886 | -0.078664 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9831 Printed all single excitations greater than 0.198476 Printed all double excitations greater than 0.024640 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.6307 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.1980 % Double Excitation Contribution (+/-): 0.3220 % / 1.4800 % ||T1||/||T2|| : 7.3820 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 56 | | 0.693839 | | 3 3 | 1 1 | 61 | | -0.693839 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 61 56 | (-) 1886 | -0.091725 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9855 Printed all single excitations greater than 0.198190 Printed all double excitations greater than 0.026848 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 11.9327 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5741 % Double Excitation Contribution (+/-): 0.4637 % / 0.9622 % ||T1||/||T2|| : 8.3146 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 45 | | 0.953199 | | 1 1 | 3 5 | 47 | | -0.255221 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 1 1 4 | 56 34 | (+) 1574 | 0.036786 | | 2 1 2 1 | 1 1 1 4 | 56 34 | (-) 1574 | 0.046314 | | 3 1 3 1 | 1 1 1 4 | 61 34 | (+) 1864 | 0.036786 | | 3 1 3 1 | 1 1 1 4 | 61 34 | (-) 1864 | 0.046314 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9903 Printed all single excitations greater than 0.198569 Printed all double excitations greater than 0.023882 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 3268 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 21 Start vector guessed from diagonal ... selected element no. 16 Start vector guessed from diagonal ... selected element no. 26 SYMMETRY CLASS NR. 2 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2379216800 6.4741782459 2 0.4544036301 12.3649517648 3 0.5143065845 13.9949940714 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -112.754151399178440 @@ 2 2 -112.537669449068275 @@ 2 3 -112.477766494701243 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.4742 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.2335 % Double Excitation Contribution : 5.7665 % ||T1||/||T2|| : 4.0425 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 5 | 21 | | 0.956428 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 6 1 3 | 5 28 | 1031 | 0.126976 | | 2 1 1 1 | 5 6 2 3 | 10 28 | 1036 | 0.106461 | | 1 1 2 1 | 7 5 1 3 | 32 27 | 1020 | -0.071194 | | 1 1 2 1 | 9 5 1 3 | 34 27 | 1022 | 0.050351 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9746 Printed all single excitations greater than 0.194148 Printed all double excitations greater than 0.048027 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.3650 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 88.5717 % Double Excitation Contribution : 11.4283 % ||T1||/||T2|| : 2.7839 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 26 | | -0.273893 | | 2 1 | 1 4 | 16 | | 0.880941 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 8 5 2 | 22 19 | 706 | 0.073944 | | 2 1 1 1 | 5 3 3 4 | 15 36 | 1345 | -0.079171 | | 1 1 2 1 | 1 3 1 4 | 26 36 | 1356 | 0.201393 | | 1 1 2 1 | 6 3 1 4 | 31 36 | 1361 | 0.160556 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9639 Printed all single excitations greater than 0.188225 Printed all double excitations greater than 0.067611 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.9950 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.5730 % Double Excitation Contribution : 5.4270 % ||T1||/||T2|| : 4.1745 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 26 | | 0.932173 | | 1 2 | 3 1 | 28 | | -0.200664 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 4 1 2 5 | 9 45 | 1681 | -0.124244 | | 2 1 1 1 | 4 1 3 5 | 14 45 | 1686 | -0.103772 | | 1 1 2 1 | 11 11 1 4 | 36 44 | 1670 | 0.053385 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9686 Printed all single excitations greater than 0.194497 Printed all double excitations greater than 0.046592 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 6498 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 21 Start vector guessed from diagonal ... selected element no. 16 Start vector guessed from diagonal ... selected element no. 26 SYMMETRY CLASS NR. 2 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1812113945 4.9310128783 2 0.3642516226 9.9117908527 3 0.4709414142 12.8149677609 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -112.810861684685122 @@ 2 2 -112.627821456523449 @@ 2 3 -112.521131665006521 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.9310 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7729 % Double Excitation Contribution (+/-): 0.3641 % / 0.8630 % ||T1||/||T2|| : 8.9717 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 5 | 21 | | 0.972947 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 6 1 3 | 5 28 | (-) 1031 | -0.035750 | | 2 1 1 1 | 5 6 2 3 | 10 28 | (+) 1036 | 0.036154 | | 2 1 1 1 | 5 6 2 3 | 10 28 | (-) 1036 | -0.047095 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9754 Printed all single excitations greater than 0.198769 Printed all double excitations greater than 0.022155 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.9118 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.2216 % Double Excitation Contribution (+/-): 0.7387 % / 2.0397 % ||T1||/||T2|| : 5.9154 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 4 | 16 | | 0.958255 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 3 3 4 | 15 36 | (-) 1345 | 0.036771 | | 1 1 2 1 | 1 3 1 4 | 26 36 | (-) 1356 | -0.059578 | | 1 1 2 1 | 6 3 1 4 | 31 36 | (+) 1361 | 0.057814 | | 1 1 2 1 | 6 3 1 4 | 31 36 | (-) 1361 | -0.075583 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9655 Printed all single excitations greater than 0.197202 Printed all double excitations greater than 0.033337 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.8150 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5183 % Double Excitation Contribution (+/-): 0.3677 % / 1.1140 % ||T1||/||T2|| : 8.1541 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 26 | | 0.954238 | | 1 2 | 3 1 | 28 | | -0.239580 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 4 1 2 5 | 9 45 | (-) 1681 | 0.056120 | | 2 1 1 1 | 4 1 3 5 | 14 45 | (+) 1686 | -0.042861 | | 2 1 1 1 | 4 1 3 5 | 14 45 | (-) 1686 | 0.049697 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9876 Printed all single excitations greater than 0.198513 Printed all double excitations greater than 0.024345 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 3268 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 21 Start vector guessed from diagonal ... selected element no. 16 Start vector guessed from diagonal ... selected element no. 28 SYMMETRY CLASS NR. 3 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2379216800 6.4741782459 2 0.4544036301 12.3649517648 3 0.5143065845 13.9949940714 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -112.754151399178440 @@ 3 2 -112.537669449068275 @@ 3 3 -112.477766494701243 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.4742 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.2335 % Double Excitation Contribution : 5.7665 % ||T1||/||T2|| : 4.0425 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 5 | 21 | | 0.956428 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 6 1 3 | 5 28 | 1031 | 0.106461 | | 3 1 1 1 | 5 6 2 3 | 10 28 | 1036 | 0.126976 | | 1 1 3 1 | 5 5 1 3 | 32 27 | 1020 | -0.071194 | | 1 1 3 1 | 7 5 1 3 | 34 27 | 1022 | 0.050351 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9746 Printed all single excitations greater than 0.194148 Printed all double excitations greater than 0.048027 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.3650 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 88.5717 % Double Excitation Contribution : 11.4283 % ||T1||/||T2|| : 2.7839 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 28 | | -0.273893 | | 3 1 | 1 4 | 16 | | 0.880941 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 3 3 4 | 15 36 | 1345 | -0.079171 | | 4 1 2 1 | 2 8 1 2 | 27 19 | 711 | 0.073944 | | 4 1 2 1 | 1 3 1 4 | 26 36 | 1356 | 0.160556 | | 1 1 3 1 | 4 3 1 4 | 31 36 | 1361 | 0.201393 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9639 Printed all single excitations greater than 0.188225 Printed all double excitations greater than 0.067611 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.9950 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.5730 % Double Excitation Contribution : 5.4270 % ||T1||/||T2|| : 4.1745 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 28 | | 0.932173 | | 1 3 | 3 1 | 30 | | -0.200664 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 4 4 3 5 | 14 48 | 1800 | 0.053385 | | 3 1 1 1 | 5 4 5 5 | 25 48 | 1811 | -0.103772 | | 1 1 3 1 | 3 4 1 5 | 30 48 | 1816 | -0.124244 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9686 Printed all single excitations greater than 0.194497 Printed all double excitations greater than 0.046592 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 6498 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 21 Start vector guessed from diagonal ... selected element no. 16 Start vector guessed from diagonal ... selected element no. 28 SYMMETRY CLASS NR. 3 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1812113945 4.9310128783 2 0.3642516226 9.9117908527 3 0.4709414142 12.8149677609 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -112.810861684685122 @@ 3 2 -112.627821456523449 @@ 3 3 -112.521131665006521 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.9310 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7729 % Double Excitation Contribution (+/-): 0.3641 % / 0.8630 % ||T1||/||T2|| : 8.9717 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 5 | 21 | | 0.972947 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 6 1 3 | 5 28 | (-) 1031 | -0.047095 | | 3 1 1 1 | 5 6 2 3 | 10 28 | (-) 1036 | -0.035750 | | 2 2 3 1 | 1 5 1 4 | 16 20 | (+) 2866 | -0.036154 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9754 Printed all single excitations greater than 0.198769 Printed all double excitations greater than 0.022155 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.9118 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.2216 % Double Excitation Contribution (+/-): 0.7387 % / 2.0397 % ||T1||/||T2|| : 5.9154 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 4 | 16 | | 0.958255 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 3 3 4 | 15 36 | (-) 1345 | 0.036771 | | 4 1 2 1 | 1 3 1 4 | 26 36 | (-) 1356 | -0.075583 | | 1 1 3 1 | 4 3 1 4 | 31 36 | (-) 1361 | -0.059578 | | 4 2 1 1 | 1 1 1 5 | 1 21 | (+) 2871 | -0.057814 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9655 Printed all single excitations greater than 0.197202 Printed all double excitations greater than 0.033337 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.8150 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5183 % Double Excitation Contribution (+/-): 0.3677 % / 1.1140 % ||T1||/||T2|| : 8.1541 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 28 | | 0.954238 | | 1 3 | 3 1 | 30 | | -0.239580 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 4 5 5 | 25 48 | (-) 1811 | 0.049697 | | 1 1 3 1 | 3 4 1 5 | 30 48 | (-) 1816 | 0.056120 | | 2 1 3 2 | 1 5 1 1 | 16 30 | (+) 3066 | 0.042861 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9876 Printed all single excitations greater than 0.198513 Printed all double excitations greater than 0.024345 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 2764 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 16 Start vector guessed from diagonal ... selected element no. 11 Start vector guessed from diagonal ... selected element no.*** SYMMETRY CLASS NR. 4 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2326727071 6.3313464280 2 0.2447200023 6.6591700054 3 0.7949806774 21.6325246534 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -112.759400372064150 @@ 4 2 -112.747353076897951 @@ 4 3 -112.197092401717470 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.3313 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.1204 % Double Excitation Contribution : 6.8796 % ||T1||/||T2|| : 3.6791 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 16 | | 0.676321 | | 3 2 | 1 1 | 11 | | -0.676302 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 3 3 4 | 6 36 | 2150 | 0.102437 | | 3 1 2 1 | 1 3 1 4 | 11 36 | 2155 | 0.102437 | | 3 1 2 1 | 1 8 1 5 | 11 52 | 2475 | -0.102440 | | 2 1 3 1 | 1 8 1 5 | 16 52 | 2480 | -0.102440 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9781 Printed all single excitations greater than 0.192998 Printed all double excitations greater than 0.052458 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.6592 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.7508 % Double Excitation Contribution : 8.2492 % ||T1||/||T2|| : 3.3350 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 16 | | 0.671512 | | 3 2 | 1 1 | 11 | | 0.671537 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 3 3 4 | 6 36 | 2150 | -0.117522 | | 3 1 2 1 | 1 3 1 4 | 11 36 | 2155 | -0.109448 | | 3 1 2 1 | 1 8 1 5 | 11 52 | 2475 | -0.109443 | | 2 1 3 1 | 1 8 1 5 | 16 52 | 2480 | -0.117518 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9765 Printed all single excitations greater than 0.191573 Printed all double excitations greater than 0.057443 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 21.6325 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 87.4740 % Double Excitation Contribution : 12.5260 % ||T1||/||T2|| : 2.6426 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 2 1 | 17 | | 0.651190 | | 3 2 | 2 1 | 12 | | 0.651204 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 1 6 1 4 | 11 39 | 2215 | -0.142841 | | 2 1 3 1 | 1 6 1 4 | 16 39 | 2220 | -0.141737 | | 2 1 3 1 | 1 11 1 5 | 16 55 | 2540 | -0.141736 | | 4 2 1 2 | 1 1 1 1 | 1 56 | 2545 | -0.142840 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9639 Printed all single excitations greater than 0.187055 Printed all double excitations greater than 0.070784 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 5508 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 16 Start vector guessed from diagonal ... selected element no. 11 Start vector guessed from diagonal ... selected element no.*** SYMMETRY CLASS NR. 4 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2069226147 5.6306507703 2 0.2290934958 6.2339511340 3 0.7962019006 21.6657558248 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -112.785150464463371 @@ 4 2 -112.762979583370225 @@ 4 3 -112.195871178602900 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.6307 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.1980 % Double Excitation Contribution (+/-): 0.3220 % / 1.4800 % ||T1||/||T2|| : 7.3819 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 16 | | 0.693826 | | 3 2 | 1 1 | 11 | | 0.693852 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 3 3 4 | 6 36 | (-) 2150 | 0.047918 | | 3 1 2 1 | 1 3 1 4 | 11 36 | (-) 2155 | 0.043809 | | 3 1 2 1 | 1 8 1 5 | 11 52 | (-) 2475 | 0.043797 | | 2 1 3 1 | 1 8 1 5 | 16 52 | (-) 2480 | 0.047923 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9855 Printed all single excitations greater than 0.198190 Printed all double excitations greater than 0.026848 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.2340 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7649 % Double Excitation Contribution (+/-): 0.3528 % / 1.8823 % ||T1||/||T2|| : 6.6137 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 16 | | -0.692983 | | 3 2 | 1 1 | 11 | | 0.692987 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 3 3 4 | 6 36 | (-) 2150 | 0.056373 | | 3 1 2 1 | 1 3 1 4 | 11 36 | (-) 2155 | 0.048077 | | 3 1 2 1 | 1 8 1 5 | 11 52 | (-) 2475 | -0.048075 | | 2 1 3 1 | 1 8 1 5 | 16 52 | (-) 2480 | -0.056380 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9856 Printed all single excitations greater than 0.197752 Printed all double excitations greater than 0.029900 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 21.6658 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.9881 % Double Excitation Contribution (+/-): 0.9641 % / 3.0478 % ||T1||/||T2|| : 4.8914 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 2 1 | 17 | | 0.683143 | | 3 2 | 2 1 | 12 | | 0.683058 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 2 3 1 4 | 12 36 | (+) 2156 | 0.049939 | | 3 1 2 1 | 1 6 1 4 | 11 39 | (-) 2215 | 0.071074 | | 2 1 3 1 | 1 6 1 4 | 16 39 | (-) 2220 | 0.070508 | | 2 1 3 1 | 1 11 1 5 | 16 55 | (+) 2540 | -0.049947 | | 2 1 3 1 | 1 11 1 5 | 16 55 | (-) 2540 | 0.070519 | | 4 2 1 2 | 1 1 1 1 | 1 56 | (-) 2545 | 0.071084 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9789 Printed all single excitations greater than 0.195947 Printed all double excitations greater than 0.040059 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 65 Number of t2 amplitudes : 3837 Total number of amplitudes in ccsd : 3902 Iter. 1: Coupled cluster RSTAR energy : -112.9920730791605195 Iter. 1: Coupled cluster CCSD energy : -112.9168508034748157 Iter. 2: Coupled cluster CCSD energy : -112.9417021809553177 Iter. 3: Coupled cluster CCSD energy : -112.9494135891019937 Iter. 4: Coupled cluster CCSD energy : -112.9497912298670883 Iter. 5: Coupled cluster CCSD energy : -112.9495256521059474 Iter. 6: Coupled cluster CCSD energy : -112.9492861602972908 Iter. 7: Coupled cluster CCSD energy : -112.9491964431759357 Iter. 8: Coupled cluster CCSD energy : -112.9491854572555667 Iter. 9: Coupled cluster CCSD energy : -112.9491800111382673 Iter. 10: Coupled cluster CCSD energy : -112.9491820406246347 Iter. 11: Coupled cluster CCSD energy : -112.9491807798651593 Iter. 12: Coupled cluster CCSD energy : -112.9491806432387477 Iter. 13: Coupled cluster CCSD energy : -112.9491806249466919 Iter. 14: Coupled cluster CCSD energy : -112.9491806134760878 Iter. 15: Coupled cluster CCSD energy : -112.9491805997121503 Iter. 16: Coupled cluster CCSD energy : -112.9491806027870666 CCSD energy converged to within 0.10D-07 is -112.949180602787 Final 2-norm of the CC vector function: 2.74467209D-08 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -112.6051781577 Total RSTAR energy: -112.9920730792 Total CCSD energy: -112.9491806028 +--------------------------------------------+ ! Calculating singlet intermediates for CCLR ! +--------------------------------------------+ E-intermediates calculated Fock-intermediate calculated Gamma-intermediate calculated BF-intermediate calculated C-intermediate calculated D-intermediate calculated +--------------------------------------------+ ! Calculating triplet intermediates for CCLR ! +--------------------------------------------+ Triplet D and CD intermediate calculated ******************************************************************* * * *---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------* * * *---------- CALCULATION OF EXCITATION ENERGIES >---------* * * ******************************************************************* +---------------------------+ ! CCSD Excitation Energies ! +---------------------------+ -------------------------- Symmetry class Nr.: 1 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 3902 Converging for 3 roots. Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 1 MULTIPLICITY 1 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2022404604 5.5032428695 2 0.3387266765 9.2172217356 3 0.5649185112 15.3722146569 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -112.746940142430944 @@ 1 2 -112.610453926316083 @@ 1 3 -112.384262091539000 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.5032 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.4126 % Double Excitation Contribution : 7.5874 % ||T1||/||T2|| : 3.4899 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 56 | | 0.673933 | | 3 3 | 1 1 | 61 | | -0.673933 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 1 1 1 1 | 56 56 | 1596 | -0.143426 | | 3 3 3 3 | 1 1 1 1 | 61 61 | 1891 | 0.143426 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9744 Printed all single excitations greater than 0.192263 Printed all double excitations greater than 0.055091 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.2172 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.4413 % Double Excitation Contribution : 8.5587 % ||T1||/||T2|| : 3.2687 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 45 | | 0.379633 | | 1 1 | 3 5 | 47 | | -0.192347 | | 2 2 | 1 1 | 56 | | 0.594523 | | 3 3 | 1 1 | 61 | | 0.594523 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 1 1 1 1 | 56 56 | 1596 | -0.127338 | | 3 2 3 2 | 1 1 1 1 | 61 56 | 1886 | -0.123494 | | 3 3 3 3 | 1 1 1 1 | 61 61 | 1891 | -0.127338 | | 2 3 3 2 | 1 1 1 1 | 16 11 | 3758 | -0.089702 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9715 Printed all single excitations greater than 0.191250 Printed all double excitations greater than 0.058510 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.3722 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 76.2428 % Double Excitation Contribution : 23.7572 % ||T1||/||T2|| : 1.7914 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 45 | | 0.779093 | | 2 2 | 1 1 | 56 | | -0.214391 | | 3 3 | 1 1 | 61 | | -0.214391 | +-----------------------------------------------------------------------------+ | 2 2 1 1 | 1 1 5 5 | 21 21 | 2376 | -0.221852 | | 3 3 1 1 | 1 1 5 5 | 21 21 | 3117 | -0.221852 | | 2 3 3 2 | 1 1 1 1 | 16 11 | 3758 | 0.119042 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9008 Printed all single excitations greater than 0.174634 Printed all double excitations greater than 0.097483 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 7739 Converging for 3 roots. Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 1 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1428627192 3.8874923413 2 0.1742398682 4.7413079975 3 0.4279449434 11.6449742761 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -112.806317883592754 @@ 1 2 -112.774940734614702 @@ 1 3 -112.521235659369111 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.8875 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6516 % Double Excitation Contribution (+/-): 0.7277 % / 0.6208 % ||T1||/||T2|| : 8.5534 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 56 | | 0.693407 | | 3 3 | 1 1 | 61 | | 0.693407 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 61 56 | (+) 1886 | -0.065482 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9828 Printed all single excitations greater than 0.198647 Printed all double excitations greater than 0.023224 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 4.7413 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.1858 % Double Excitation Contribution (+/-): 0.1994 % / 1.6148 % ||T1||/||T2|| : 7.3568 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 56 | | 0.693939 | | 3 3 | 1 1 | 61 | | -0.693939 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 61 56 | (-) 1886 | -0.094991 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9860 Printed all single excitations greater than 0.198178 Printed all double excitations greater than 0.026938 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 11.6450 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3178 % Double Excitation Contribution (+/-): 0.2570 % / 1.4252 % ||T1||/||T2|| : 7.6451 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 45 | | 0.943734 | | 1 1 | 3 5 | 47 | | -0.286380 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 1 1 4 | 56 34 | (-) 1574 | 0.045090 | | 3 1 3 1 | 1 1 1 4 | 61 34 | (-) 1864 | 0.045090 | | 2 2 1 1 | 1 1 5 4 | 21 16 | (-) 2371 | 0.033598 | | 3 3 1 1 | 1 1 5 4 | 21 16 | (-) 3112 | 0.033598 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9894 Printed all single excitations greater than 0.198311 Printed all double excitations greater than 0.025940 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 3268 Converging for 3 roots. Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 2 MULTIPLICITY 1 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2255249677 6.1368465444 2 0.4199027420 11.4261348436 3 0.4797561495 13.0548289107 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -112.723655635111186 @@ 2 2 -112.529277860778464 @@ 2 3 -112.469424453301855 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.1368 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.2739 % Double Excitation Contribution : 5.7261 % ||T1||/||T2|| : 4.0576 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 5 | 21 | | 0.955233 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 6 1 3 | 5 28 | 1031 | 0.115368 | | 2 1 1 1 | 5 6 2 3 | 10 28 | 1036 | 0.078632 | | 1 1 2 1 | 7 5 1 3 | 32 27 | 1020 | -0.075565 | | 1 1 2 1 | 9 5 1 3 | 34 27 | 1022 | 0.049574 | | 1 1 2 1 | 1 3 1 4 | 26 36 | 1356 | -0.055986 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9712 Printed all single excitations greater than 0.194189 Printed all double excitations greater than 0.047859 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.4261 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 63.2143 % Double Excitation Contribution : 36.7857 % ||T1||/||T2|| : 1.3109 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 26 | | -0.276134 | | 2 1 | 1 4 | 16 | | 0.731633 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 6 1 3 | 5 28 | 1031 | 0.149265 | | 1 1 2 1 | 1 3 1 4 | 26 36 | 1356 | 0.429103 | | 1 1 2 1 | 6 3 1 4 | 31 36 | 1361 | 0.182162 | | 3 1 2 3 | 1 3 1 1 | 11 30 | 3061 | 0.258353 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9581 Printed all single excitations greater than 0.159015 Printed all double excitations greater than 0.121302 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.0548 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 87.2891 % Double Excitation Contribution : 12.7109 % ||T1||/||T2|| : 2.6205 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 26 | | 0.885149 | | 1 2 | 3 1 | 28 | | -0.231369 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 4 1 2 5 | 9 45 | 1681 | -0.150767 | | 2 1 1 1 | 4 1 3 5 | 14 45 | 1686 | -0.089198 | | 1 1 2 1 | 1 3 1 4 | 26 36 | 1356 | 0.086455 | | 1 1 2 1 | 6 3 1 4 | 31 36 | 1361 | 0.081815 | | 4 3 1 1 | 1 1 1 5 | 1 21 | 2871 | -0.128567 | | 2 3 3 1 | 1 5 1 4 | 16 20 | 2866 | -0.098910 | | 3 1 2 3 | 1 3 1 1 | 11 30 | 3061 | 0.133207 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9623 Printed all single excitations greater than 0.186857 Printed all double excitations greater than 0.071305 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 6498 Converging for 3 roots. Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 2 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1654618341 4.5024455395 2 0.3511603572 9.5555593980 3 0.4303774364 11.7111657759 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -112.783718768699060 @@ 2 2 -112.598020245625179 @@ 2 3 -112.518803166433628 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.5024 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6778 % Double Excitation Contribution (+/-): 0.2208 % / 1.1014 % ||T1||/||T2|| : 8.6390 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 5 | 21 | | 0.973017 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 6 2 3 | 10 28 | (+) 1036 | 0.027379 | | 2 1 1 1 | 5 6 2 3 | 10 28 | (-) 1036 | -0.044783 | | 1 1 2 1 | 1 3 1 4 | 26 36 | (-) 1356 | 0.034711 | | 4 1 1 3 | 2 3 3 1 | 6 30 | (-) 3056 | -0.026366 | | 3 1 2 3 | 1 3 1 1 | 11 30 | (-) 3061 | -0.028887 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9758 Printed all single excitations greater than 0.198673 Printed all double excitations greater than 0.022997 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.5556 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.3433 % Double Excitation Contribution (+/-): 0.4427 % / 4.2140 % ||T1||/||T2|| : 4.5248 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 4 | 16 | | 0.943198 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 6 1 3 | 5 28 | (-) 1031 | 0.049721 | | 2 1 1 1 | 5 3 3 4 | 15 36 | (-) 1345 | 0.049440 | | 1 1 2 1 | 6 3 1 4 | 31 36 | (+) 1361 | 0.053325 | | 1 1 2 1 | 6 3 1 4 | 31 36 | (-) 1361 | -0.112559 | | 4 1 1 3 | 2 3 3 1 | 6 30 | (-) 3056 | -0.061614 | | 3 1 2 3 | 1 3 1 1 | 11 30 | (-) 3061 | -0.107774 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9620 Printed all single excitations greater than 0.195288 Printed all double excitations greater than 0.043159 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 11.7112 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.4194 % Double Excitation Contribution (+/-): 0.6376 % / 4.9430 % ||T1||/||T2|| : 4.1133 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 26 | | 0.927907 | | 1 2 | 3 1 | 28 | | -0.267082 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 6 1 3 | 5 28 | (-) 1031 | -0.072741 | | 2 1 1 1 | 4 1 2 5 | 9 45 | (-) 1681 | 0.075527 | | 2 1 1 1 | 4 1 3 5 | 14 45 | (-) 1686 | 0.048862 | | 1 1 2 1 | 1 3 1 4 | 26 36 | (-) 1356 | -0.104280 | | 1 1 2 1 | 6 3 1 4 | 31 36 | (+) 1361 | -0.058227 | | 4 1 1 3 | 2 3 3 1 | 6 30 | (-) 3056 | 0.054623 | | 3 1 2 3 | 1 3 1 1 | 11 30 | (-) 3061 | 0.108661 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9873 Printed all single excitations greater than 0.194339 Printed all double excitations greater than 0.047247 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 3268 Converging for 3 roots. Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 3 MULTIPLICITY 1 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2255249677 6.1368465444 2 0.4199027420 11.4261348436 3 0.4797561495 13.0548289107 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -112.723655635111186 @@ 3 2 -112.529277860778464 @@ 3 3 -112.469424453301855 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.1368 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.2739 % Double Excitation Contribution : 5.7261 % ||T1||/||T2|| : 4.0576 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 5 | 21 | | 0.955233 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 6 1 3 | 5 28 | 1031 | 0.078632 | | 3 1 1 1 | 5 6 2 3 | 10 28 | 1036 | 0.115368 | | 1 1 3 1 | 5 5 1 3 | 32 27 | 1020 | -0.075565 | | 1 1 3 1 | 7 5 1 3 | 34 27 | 1022 | 0.049574 | | 1 1 3 1 | 4 3 1 4 | 31 36 | 1361 | -0.055986 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9712 Printed all single excitations greater than 0.194189 Printed all double excitations greater than 0.047859 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.4261 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 63.2143 % Double Excitation Contribution : 36.7857 % ||T1||/||T2|| : 1.3109 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 28 | | -0.276134 | | 3 1 | 1 4 | 16 | | 0.731633 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 6 2 3 | 10 28 | 1036 | 0.149265 | | 4 1 2 1 | 1 3 1 4 | 26 36 | 1356 | 0.182162 | | 1 1 3 1 | 4 3 1 4 | 31 36 | 1361 | 0.429103 | | 4 2 1 1 | 1 1 1 5 | 1 21 | 2871 | 0.258353 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9581 Printed all single excitations greater than 0.159015 Printed all double excitations greater than 0.121302 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.0548 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 87.2891 % Double Excitation Contribution : 12.7109 % ||T1||/||T2|| : 2.6205 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 28 | | 0.885149 | | 1 3 | 3 1 | 30 | | -0.231369 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 4 5 5 | 25 48 | 1811 | -0.089198 | | 4 1 2 1 | 1 3 1 4 | 26 36 | 1356 | 0.081815 | | 1 1 3 1 | 4 3 1 4 | 31 36 | 1361 | 0.086455 | | 1 1 3 1 | 3 4 1 5 | 30 48 | 1816 | -0.150767 | | 4 2 1 1 | 1 1 1 5 | 1 21 | 2871 | 0.133207 | | 4 1 1 2 | 2 5 3 1 | 6 30 | 3056 | -0.098910 | | 3 1 2 2 | 1 5 1 1 | 11 30 | 3061 | -0.128567 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9623 Printed all single excitations greater than 0.186857 Printed all double excitations greater than 0.071305 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 6498 Converging for 3 roots. Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 3 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1654618341 4.5024455395 2 0.3511603572 9.5555593980 3 0.4303774364 11.7111657759 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -112.783718768699060 @@ 3 2 -112.598020245625165 @@ 3 3 -112.518803166433628 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.5024 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6778 % Double Excitation Contribution (+/-): 0.2208 % / 1.1014 % ||T1||/||T2|| : 8.6390 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 5 | 21 | | 0.973017 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 6 1 3 | 5 28 | (-) 1031 | -0.044783 | | 1 1 3 1 | 4 3 1 4 | 31 36 | (-) 1361 | 0.034711 | | 4 2 1 1 | 1 1 1 5 | 1 21 | (-) 2871 | -0.028887 | | 2 2 3 1 | 1 5 1 4 | 16 20 | (+) 2866 | -0.027379 | | 2 2 3 1 | 1 5 1 4 | 16 20 | (-) 2866 | -0.026366 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9758 Printed all single excitations greater than 0.198673 Printed all double excitations greater than 0.022997 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.5556 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.3433 % Double Excitation Contribution (+/-): 0.4427 % / 4.2140 % ||T1||/||T2|| : 4.5248 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 4 | 16 | | 0.943198 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 6 2 3 | 10 28 | (-) 1036 | 0.049721 | | 3 1 1 1 | 5 3 3 4 | 15 36 | (-) 1345 | 0.049440 | | 4 1 2 1 | 1 3 1 4 | 26 36 | (-) 1356 | -0.112559 | | 4 2 1 1 | 1 1 1 5 | 1 21 | (+) 2871 | -0.053325 | | 4 2 1 1 | 1 1 1 5 | 1 21 | (-) 2871 | -0.107774 | | 2 2 3 1 | 1 5 1 4 | 16 20 | (-) 2866 | -0.061614 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9620 Printed all single excitations greater than 0.195288 Printed all double excitations greater than 0.043159 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 11.7112 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.4194 % Double Excitation Contribution (+/-): 0.6376 % / 4.9430 % ||T1||/||T2|| : 4.1133 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 28 | | 0.927907 | | 1 3 | 3 1 | 30 | | -0.267082 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 6 2 3 | 10 28 | (-) 1036 | -0.072741 | | 3 1 1 1 | 5 4 5 5 | 25 48 | (-) 1811 | 0.048862 | | 1 1 3 1 | 4 3 1 4 | 31 36 | (-) 1361 | -0.104280 | | 1 1 3 1 | 3 4 1 5 | 30 48 | (-) 1816 | 0.075527 | | 4 2 1 1 | 1 1 1 5 | 1 21 | (+) 2871 | 0.058227 | | 4 2 1 1 | 1 1 1 5 | 1 21 | (-) 2871 | 0.108661 | | 2 2 3 1 | 1 5 1 4 | 16 20 | (-) 2866 | 0.054623 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9873 Printed all single excitations greater than 0.194339 Printed all double excitations greater than 0.047247 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 2764 Converging for 3 roots. Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 4 MULTIPLICITY 1 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1988789603 5.4117718011 2 0.2022387149 5.5031953739 3 0.5572372549 15.1631970387 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -112.750301642448164 @@ 4 2 -112.746941887863628 @@ 4 3 -112.391943347906562 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.4118 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.6523 % Double Excitation Contribution : 8.3477 % ||T1||/||T2|| : 3.3135 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 16 | | 0.671052 | | 3 2 | 1 1 | 11 | | -0.671052 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 3 3 4 | 6 36 | 2150 | 0.119338 | | 3 1 2 1 | 1 3 1 4 | 11 36 | 2155 | 0.119338 | | 3 1 2 1 | 1 8 1 5 | 11 52 | 2475 | -0.119338 | | 2 1 3 1 | 1 8 1 5 | 16 52 | 2480 | -0.119338 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9786 Printed all single excitations greater than 0.191470 Printed all double excitations greater than 0.057785 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.5032 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 88.5695 % Double Excitation Contribution : 11.4305 % ||T1||/||T2|| : 2.7836 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 16 | | 0.659771 | | 3 2 | 1 1 | 11 | | 0.659771 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 3 3 4 | 6 36 | 2150 | -0.146597 | | 3 1 2 1 | 1 3 1 4 | 11 36 | 2155 | -0.134232 | | 3 1 2 1 | 1 8 1 5 | 11 52 | 2475 | -0.134232 | | 2 1 3 1 | 1 8 1 5 | 16 52 | 2480 | -0.146597 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9745 Printed all single excitations greater than 0.188223 Printed all double excitations greater than 0.067618 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.1632 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.7333 % Double Excitation Contribution : 99.2667 % ||T1||/||T2|| : 0.0859 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 16 | | 0.023269 | | 3 2 | 1 1 | 11 | | 0.023269 | | 4 1 | 1 5 | 9 | | -0.077511 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 4 4 | 16 16 | 586 | 0.214066 | | 3 2 1 1 | 1 1 5 5 | 21 21 | 781 | -0.943277 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9709 Printed all single excitations greater than 0.017127 Printed all double excitations greater than 0.199265 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 5508 Converging for 3 roots. Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 4 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1742436230 4.7414101721 2 0.1907897272 5.1916525708 3 0.5098475847 13.8736585162 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -112.774936979766892 @@ 4 2 -112.758390875561489 @@ 4 3 -112.439333018071380 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.7414 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.1860 % Double Excitation Contribution (+/-): 0.1994 % / 1.6146 % ||T1||/||T2|| : 7.3572 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 16 | | 0.693939 | | 3 2 | 1 1 | 11 | | 0.693939 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 3 3 4 | 6 36 | (-) 2150 | 0.053381 | | 3 1 2 1 | 1 3 1 4 | 11 36 | (-) 2155 | 0.041599 | | 3 1 2 1 | 1 8 1 5 | 11 52 | (-) 2475 | 0.041599 | | 2 1 3 1 | 1 8 1 5 | 16 52 | (-) 2480 | 0.053381 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9860 Printed all single excitations greater than 0.198178 Printed all double excitations greater than 0.026937 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.1917 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.4032 % Double Excitation Contribution (+/-): 0.1953 % / 2.4015 % ||T1||/||T2|| : 6.1245 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 16 | | -0.691857 | | 3 2 | 1 1 | 11 | | 0.691857 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 3 3 4 | 6 36 | (-) 2150 | 0.067944 | | 3 1 2 1 | 1 3 1 4 | 11 36 | (-) 2155 | 0.049283 | | 3 1 2 1 | 1 8 1 5 | 11 52 | (-) 2475 | -0.049283 | | 2 1 3 1 | 1 8 1 5 | 16 52 | (-) 2480 | -0.067944 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9856 Printed all single excitations greater than 0.197386 Printed all double excitations greater than 0.032229 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.8737 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.5807 % Double Excitation Contribution (+/-): 7.2008 % / 92.2185 % ||T1||/||T2|| : 0.0764 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 16 | | -0.053303 | | 3 2 | 1 1 | 11 | | 0.053303 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 4 4 | 16 16 | (-) 586 | -0.217027 | | 3 2 1 1 | 1 1 4 5 | 16 21 | (+) 776 | 0.253503 | | 3 2 1 1 | 1 1 5 5 | 21 21 | (-) 781 | 0.902306 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9650 Printed all single excitations greater than 0.015241 Printed all double excitations greater than 0.199418 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 65 Number of t2 amplitudes : 3837 Total number of amplitudes in ccsd : 3902 Iter. 1: Coupled cluster RSTAR energy : -112.9491806027870666 Iter. 1: Coupled cluster CC3 energy : -112.9852734606671021 Iter. 2: Coupled cluster CC3 energy : -112.9794484230895790 Iter. 3: Coupled cluster CC3 energy : -112.9814421490693377 Iter. 4: Coupled cluster CC3 energy : -112.9821211355391739 Iter. 5: Coupled cluster CC3 energy : -112.9820998757805341 Iter. 6: Coupled cluster CC3 energy : -112.9821541681598660 Iter. 7: Coupled cluster CC3 energy : -112.9821535833836208 Iter. 8: Coupled cluster CC3 energy : -112.9821556798008402 Iter. 9: Coupled cluster CC3 energy : -112.9821554983142420 Iter. 10: Coupled cluster CC3 energy : -112.9821555698990494 Iter. 11: Coupled cluster CC3 energy : -112.9821555877313131 Iter. 12: Coupled cluster CC3 energy : -112.9821556519048045 Iter. 13: Coupled cluster CC3 energy : -112.9821556548555037 CC3 energy converged to within 0.10D-07 is -112.982155654856 Final 2-norm of the CC vector function: 8.64844316D-08 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -112.6051781577 Total RSTAR energy: -112.9491806028 Total CC3 energy: -112.9821556549 +--------------------------------------------+ ! Calculating singlet intermediates for CCLR ! +--------------------------------------------+ E-intermediates calculated Fock-intermediate calculated Gamma-intermediate calculated BF-intermediate calculated C-intermediate calculated D-intermediate calculated +--------------------------------------------+ ! Calculating triplet intermediates for CCLR ! +--------------------------------------------+ Triplet D and CD intermediate calculated ******************************************************************* * * *---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------* * * *---------- CALCULATION OF EXCITATION ENERGIES >---------* * * ******************************************************************* +--------------------------+ ! CC3 Excitation Energies ! +--------------------------+ -------------------------- Symmetry class Nr.: 1 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 3902 Converging for 3 roots. Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 1 MULTIPLICITY 1 CC3 excitation energies with Omega= 0.564919 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2118853110 5.7656926054 2 0.3396055968 9.2411383749 3 0.4763778397 12.9629004259 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -112.770270343880753 @@ 1 2 -112.642550058035553 @@ 1 3 -112.505777815127772 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.7657 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.0840 % Double Excitation Contribution : 10.9160 % ||T1||/||T2|| : 2.8567 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 56 | | 0.661739 | | 3 3 | 1 1 | 61 | | -0.661739 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 1 1 1 1 | 56 56 | 1596 | -0.181335 | | 3 3 3 3 | 1 1 1 1 | 61 61 | 1891 | 0.181335 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9703 Printed all single excitations greater than 0.188769 Printed all double excitations greater than 0.066079 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.2411 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 79.9530 % Double Excitation Contribution : 20.0470 % ||T1||/||T2|| : 1.9971 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 45 | | 0.387638 | | 1 1 | 3 5 | 47 | | -0.188464 | | 2 2 | 1 1 | 56 | | 0.541374 | | 3 3 | 1 1 | 61 | | 0.541374 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 1 1 1 1 | 56 56 | 1596 | -0.201414 | | 3 2 3 2 | 1 1 1 1 | 61 56 | 1886 | -0.234170 | | 3 3 3 3 | 1 1 1 1 | 61 61 | 1891 | -0.201414 | | 2 3 3 2 | 1 1 1 1 | 16 11 | 3758 | -0.143794 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9636 Printed all single excitations greater than 0.178833 Printed all double excitations greater than 0.089548 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.9629 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.2883 % Double Excitation Contribution : 98.7117 % ||T1||/||T2|| : 0.1142 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 5 4 | 38 | | -0.023433 | | 1 1 | 5 5 | 49 | | 0.084262 | | 2 2 | 1 1 | 56 | | 0.050816 | | 3 3 | 1 1 | 61 | | -0.050817 | +-----------------------------------------------------------------------------+ | 2 2 1 1 | 1 1 5 5 | 21 21 | 2376 | -0.656872 | | 3 3 1 1 | 1 1 5 5 | 21 21 | 3117 | 0.656872 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9358 Printed all single excitations greater than 0.022701 Printed all double excitations greater than 0.198708 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= 0.476378 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.212485 5.782004 2 0.338038 9.198483 3 0.480236 13.067887 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= 0.480236 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.212455 5.781192 2 0.338088 9.199845 3 0.480076 13.063536 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= 0.480076 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.212455 5.781201 2 0.338088 9.199843 3 0.480083 13.063714 Converged root to diff. -0.000007 for root 3 in 4 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 3 -112.502072987388487 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.7812 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.4360 % Double Excitation Contribution : 10.5640 % ||T1||/||T2|| : 2.9097 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 56 | | 0.663086 | | 3 3 | 1 1 | 61 | | -0.663086 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 1 1 1 1 | 56 56 | 1596 | -0.177293 | | 3 3 3 3 | 1 1 1 1 | 61 61 | 1891 | 0.177293 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9707 Printed all single excitations greater than 0.189141 Printed all double excitations greater than 0.065005 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.1998 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 81.8461 % Double Excitation Contribution : 18.1539 % ||T1||/||T2|| : 2.1233 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 45 | | 0.383108 | | 1 1 | 3 5 | 47 | | -0.188070 | | 2 2 | 1 1 | 56 | | 0.551965 | | 3 3 | 1 1 | 61 | | 0.551965 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 1 1 1 1 | 56 56 | 1596 | -0.191717 | | 3 2 3 2 | 1 1 1 1 | 61 56 | 1886 | -0.213171 | | 3 3 3 3 | 1 1 1 1 | 61 61 | 1891 | -0.191717 | | 2 3 3 2 | 1 1 1 1 | 16 11 | 3758 | -0.143350 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9649 Printed all single excitations greater than 0.180938 Printed all double excitations greater than 0.085215 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.0637 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.2748 % Double Excitation Contribution : 98.7252 % ||T1||/||T2|| : 0.1136 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 5 4 | 38 | | -0.023426 | | 1 1 | 5 5 | 49 | | 0.085247 | | 2 2 | 1 1 | 56 | | 0.049316 | | 3 3 | 1 1 | 61 | | -0.049316 | +-----------------------------------------------------------------------------+ | 2 2 1 1 | 1 1 5 5 | 21 21 | 2376 | -0.656935 | | 3 3 1 1 | 1 1 5 5 | 21 21 | 3117 | 0.656934 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9358 Printed all single excitations greater than 0.022581 Printed all double excitations greater than 0.198721 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= 0.338088 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.213306 5.804357 2 0.336841 9.165903 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= 0.336841 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.213308 5.804413 2 0.336841 9.165897 Converged root to diff. 0.000000 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -112.645315140128091 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.8044 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.8990 % Double Excitation Contribution : 10.1010 % ||T1||/||T2|| : 2.9833 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 56 | | 0.664847 | | 3 3 | 1 1 | 61 | | -0.664847 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 1 1 1 1 | 56 56 | 1596 | -0.171918 | | 3 3 3 3 | 1 1 1 1 | 61 61 | 1891 | 0.171918 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9712 Printed all single excitations greater than 0.189630 Printed all double excitations greater than 0.063564 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.1659 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 83.9267 % Double Excitation Contribution : 16.0733 % ||T1||/||T2|| : 2.2851 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 45 | | 0.378131 | | 1 1 | 3 5 | 47 | | -0.187525 | | 2 2 | 1 1 | 56 | | 0.563343 | | 3 3 | 1 1 | 61 | | 0.563343 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 1 1 1 1 | 56 56 | 1596 | -0.180025 | | 3 2 3 2 | 1 1 1 1 | 61 56 | 1886 | -0.189566 | | 3 3 3 3 | 1 1 1 1 | 61 61 | 1891 | -0.180025 | | 2 3 3 2 | 1 1 1 1 | 16 11 | 3758 | -0.141134 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9662 Printed all single excitations greater than 0.183223 Printed all double excitations greater than 0.080183 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.213308 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.213972 5.822479 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.213972 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.213971 5.822453 Converged root to diff. 0.000001 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -112.768184446010906 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.8225 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.2210 % Double Excitation Contribution : 9.7790 % ||T1||/||T2|| : 3.0374 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 56 | | 0.666070 | | 3 3 | 1 1 | 61 | | -0.666070 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 1 1 1 1 | 56 56 | 1596 | -0.168129 | | 3 3 3 3 | 1 1 1 1 | 61 61 | 1891 | 0.168129 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9715 Printed all single excitations greater than 0.189969 Printed all double excitations greater than 0.062543 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 7739 Converging for 3 roots. Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 1 MULTIPLICITY 3 CC3 excitation energies with Omega= 0.427945 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1610676062 4.3828725159 2 0.1893019859 5.1511690691 3 0.4196718563 11.4198521232 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -112.821088048663412 @@ 1 2 -112.792853668991484 @@ 1 3 -112.562483798579976 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.3829 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9099 % Double Excitation Contribution (+/-): 1.3917 % / 0.6984 % ||T1||/||T2|| : 6.8443 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 56 | | 0.690910 | | 3 3 | 1 1 | 61 | | 0.690910 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 61 56 | (+) 1886 | -0.099236 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9821 Printed all single excitations greater than 0.197899 Printed all double excitations greater than 0.028914 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.1512 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.1443 % Double Excitation Contribution (+/-): 0.2093 % / 2.6463 % ||T1||/||T2|| : 5.8325 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 56 | | 0.690332 | | 3 3 | 1 1 | 61 | | -0.690332 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 61 56 | (-) 1886 | -0.132043 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9852 Printed all single excitations greater than 0.197124 Printed all double excitations greater than 0.033797 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 11.4199 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.6986 % Double Excitation Contribution (+/-): 0.3138 % / 1.9877 % ||T1||/||T2|| : 6.5154 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 45 | | 0.943810 | | 1 1 | 3 5 | 47 | | -0.268865 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 1 1 4 | 56 34 | (-) 1574 | 0.052278 | | 3 1 3 1 | 1 1 1 4 | 61 34 | (-) 1864 | 0.052278 | | 2 2 1 1 | 1 1 5 4 | 21 16 | (-) 2371 | 0.044061 | | 3 3 1 1 | 1 1 5 4 | 21 16 | (-) 3112 | 0.044061 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9861 Printed all single excitations greater than 0.197685 Printed all double excitations greater than 0.030341 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= 0.419672 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.161030 4.381844 2 0.189302 5.151182 3 0.419746 11.421882 Converged root to diff. -0.000075 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 3 -112.562409189157009 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.3818 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9194 % Double Excitation Contribution (+/-): 1.3825 % / 0.6981 % ||T1||/||T2|| : 6.8603 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 56 | | 0.690945 | | 3 3 | 1 1 | 61 | | 0.690945 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 61 56 | (+) 1886 | -0.098826 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9821 Printed all single excitations greater than 0.197908 Printed all double excitations greater than 0.028848 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.1512 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.1563 % Double Excitation Contribution (+/-): 0.2092 % / 2.6346 % ||T1||/||T2|| : 5.8451 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 56 | | 0.690377 | | 3 3 | 1 1 | 61 | | -0.690377 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 61 56 | (-) 1886 | -0.131655 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9852 Printed all single excitations greater than 0.197136 Printed all double excitations greater than 0.033727 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 11.4219 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7005 % Double Excitation Contribution (+/-): 0.3133 % / 1.9861 % ||T1||/||T2|| : 6.5183 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 45 | | 0.943825 | | 1 1 | 3 5 | 47 | | -0.268876 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 1 1 4 | 56 34 | (-) 1574 | 0.052240 | | 3 1 3 1 | 1 1 1 4 | 61 34 | (-) 1864 | 0.052240 | | 2 2 1 1 | 1 1 5 4 | 21 16 | (-) 2371 | 0.044042 | | 3 3 1 1 | 1 1 5 4 | 21 16 | (-) 3112 | 0.044042 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9861 Printed all single excitations greater than 0.197687 Printed all double excitations greater than 0.030328 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= 0.189302 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.160263 4.360984 2 0.189375 5.153157 Converged root to diff. -0.000073 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -112.792780628780434 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.3610 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.1241 % Double Excitation Contribution (+/-): 1.1814 % / 0.6945 % ||T1||/||T2|| : 7.2325 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 56 | | 0.691698 | | 3 3 | 1 1 | 61 | | 0.691698 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 61 56 | (+) 1886 | -0.089236 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9823 Printed all single excitations greater than 0.198115 Printed all double excitations greater than 0.027392 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.1532 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.4223 % Double Excitation Contribution (+/-): 0.2082 % / 2.3695 % ||T1||/||T2|| : 6.1478 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 56 | | 0.691369 | | 3 3 | 1 1 | 61 | | -0.691369 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 61 56 | (-) 1886 | -0.122359 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9854 Printed all single excitations greater than 0.197406 Printed all double excitations greater than 0.032110 Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.160263 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.160183 4.358797 Converged root to diff. 0.000080 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -112.821972800851711 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.3588 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.1429 % Double Excitation Contribution (+/-): 1.1628 % / 0.6944 % ||T1||/||T2|| : 7.2695 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 56 | | 0.691765 | | 3 3 | 1 1 | 61 | | 0.691765 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 61 56 | (+) 1886 | -0.088293 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9823 Printed all single excitations greater than 0.198134 Printed all double excitations greater than 0.027255 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 3268 Converging for 3 roots. Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 2 MULTIPLICITY 1 CC3 excitation energies with Omega= 0.479756 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2259897631 6.1494942706 2 0.3799674758 10.3394409718 3 0.4722423793 12.8503688235 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -112.756165891778139 @@ 2 2 -112.602188179036304 @@ 2 3 -112.509913275548570 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.1495 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.8778 % Double Excitation Contribution : 8.1222 % ||T1||/||T2|| : 3.3633 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 5 | 21 | | 0.946337 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 6 1 3 | 5 28 | 1031 | 0.151597 | | 2 1 1 1 | 5 6 2 3 | 10 28 | 1036 | 0.110214 | | 1 1 2 1 | 7 5 1 3 | 32 27 | 1020 | -0.083891 | | 1 1 2 1 | 1 3 1 4 | 26 36 | 1356 | -0.067523 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9707 Printed all single excitations greater than 0.191706 Printed all double excitations greater than 0.056999 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.3394 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 38.9542 % Double Excitation Contribution : 61.0458 % ||T1||/||T2|| : 0.7988 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 4 | 16 | | 0.604151 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 1 3 1 4 | 26 36 | 1356 | 0.569265 | | 1 1 2 1 | 6 3 1 4 | 31 36 | 1361 | 0.275627 | | 3 1 2 3 | 1 3 1 1 | 11 30 | 3061 | 0.365739 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9480 Printed all single excitations greater than 0.124827 Printed all double excitations greater than 0.156264 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.8504 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 49.6018 % Double Excitation Contribution : 50.3982 % ||T1||/||T2|| : 0.9921 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 26 | | 0.659795 | | 1 2 | 3 1 | 28 | | -0.164881 | | 2 1 | 1 4 | 16 | | -0.173238 | +-----------------------------------------------------------------------------+ | 4 3 1 1 | 1 1 1 5 | 1 21 | 2871 | -0.501075 | | 2 3 3 1 | 1 5 1 4 | 16 20 | 2866 | -0.195527 | | 3 1 2 3 | 1 3 1 1 | 11 30 | 3061 | 0.348789 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9505 Printed all single excitations greater than 0.140857 Printed all double excitations greater than 0.141983 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= 0.472242 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.226041 6.150891 2 0.380225 10.346447 3 0.472408 12.854863 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= 0.472408 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.226040 6.150857 2 0.380218 10.346270 3 0.472404 12.854776 Converged root to diff. 0.000003 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 3 -112.509751325118103 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.1509 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.8996 % Double Excitation Contribution : 8.1004 % ||T1||/||T2|| : 3.3682 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 5 | 21 | | 0.946440 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 6 1 3 | 5 28 | 1031 | 0.151345 | | 2 1 1 1 | 5 6 2 3 | 10 28 | 1036 | 0.109963 | | 1 1 2 1 | 7 5 1 3 | 32 27 | 1020 | -0.083860 | | 1 1 2 1 | 1 3 1 4 | 26 36 | 1356 | -0.067296 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9707 Printed all single excitations greater than 0.191729 Printed all double excitations greater than 0.056923 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.3463 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 39.0365 % Double Excitation Contribution : 60.9635 % ||T1||/||T2|| : 0.8002 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 4 | 16 | | 0.604719 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 1 3 1 4 | 26 36 | 1356 | 0.568716 | | 1 1 2 1 | 6 3 1 4 | 31 36 | 1361 | 0.274956 | | 3 1 2 3 | 1 3 1 1 | 11 30 | 3061 | 0.365730 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9479 Printed all single excitations greater than 0.124958 Printed all double excitations greater than 0.156158 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.8548 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 50.0332 % Double Excitation Contribution : 49.9668 % ||T1||/||T2|| : 1.0007 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 26 | | 0.663472 | | 1 2 | 3 1 | 28 | | -0.165875 | | 2 1 | 1 4 | 16 | | -0.170712 | +-----------------------------------------------------------------------------+ | 4 3 1 1 | 1 1 1 5 | 1 21 | 2871 | -0.498371 | | 2 3 3 1 | 1 5 1 4 | 16 20 | 2866 | -0.195238 | | 3 1 2 3 | 1 3 1 1 | 11 30 | 3061 | 0.346558 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9505 Printed all single excitations greater than 0.141468 Printed all double excitations greater than 0.141374 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= 0.380218 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.226656 6.167618 2 0.383148 10.425999 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= 0.383148 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.226637 6.167101 2 0.383060 10.423592 Converged root to diff. 0.000088 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -112.599095688056565 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.1671 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.1287 % Double Excitation Contribution : 7.8713 % ||T1||/||T2|| : 3.4212 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 5 | 21 | | 0.947509 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 6 1 3 | 5 28 | 1031 | 0.148585 | | 2 1 1 1 | 5 6 2 3 | 10 28 | 1036 | 0.107211 | | 1 1 2 1 | 7 5 1 3 | 32 27 | 1020 | -0.083549 | | 1 1 2 1 | 1 3 1 4 | 26 36 | 1356 | -0.064985 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9708 Printed all single excitations greater than 0.191967 Printed all double excitations greater than 0.056112 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.4236 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 39.9193 % Double Excitation Contribution : 60.0807 % ||T1||/||T2|| : 0.8151 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 4 | 16 | | 0.610636 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 1 3 1 4 | 26 36 | 1356 | 0.562970 | | 1 1 2 1 | 6 3 1 4 | 31 36 | 1361 | 0.267331 | | 3 1 2 3 | 1 3 1 1 | 11 30 | 3061 | 0.365549 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9460 Printed all single excitations greater than 0.126363 Printed all double excitations greater than 0.155024 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.226637 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.227635 6.194258 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.227635 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.227629 6.194108 Converged root to diff. 0.000006 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 1 -112.754526370998477 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.1941 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.4433 % Double Excitation Contribution : 7.5567 % ||T1||/||T2|| : 3.4976 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 5 | 21 | | 0.948940 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 6 1 3 | 5 28 | 1031 | 0.144645 | | 2 1 1 1 | 5 6 2 3 | 10 28 | 1036 | 0.103372 | | 1 1 2 1 | 7 5 1 3 | 32 27 | 1020 | -0.083043 | | 1 1 2 1 | 1 3 1 4 | 26 36 | 1356 | -0.061822 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9710 Printed all single excitations greater than 0.192295 Printed all double excitations greater than 0.054979 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 6498 Converging for 3 roots. Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 2 MULTIPLICITY 3 CC3 excitation energies with Omega= 0.430377 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1644676537 4.4753925159 2 0.3349532666 9.1145420311 3 0.3882687794 10.5653309318 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -112.817688001121113 @@ 2 2 -112.647202388209834 @@ 2 3 -112.593886875499777 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.4754 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0107 % Double Excitation Contribution (+/-): 0.3414 % / 1.6478 % ||T1||/||T2|| : 7.0193 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 5 | 21 | | 0.965828 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 6 2 3 | 10 28 | (+) 1036 | 0.039921 | | 2 1 1 1 | 5 6 2 3 | 10 28 | (-) 1036 | -0.060990 | | 1 1 2 1 | 1 3 1 4 | 26 36 | (-) 1356 | 0.042074 | | 4 1 1 3 | 2 3 3 1 | 6 30 | (-) 3056 | -0.036866 | | 3 1 2 3 | 1 3 1 1 | 11 30 | (-) 3061 | -0.046917 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9713 Printed all single excitations greater than 0.198001 Printed all double excitations greater than 0.028208 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.1145 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 84.1081 % Double Excitation Contribution (+/-): 2.3178 % / 13.5741 % ||T1||/||T2|| : 2.3005 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 4 | 16 | | 0.870069 | | 2 1 | 1 5 | 21 | | -0.233873 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 6 1 3 | 5 28 | (-) 1031 | 0.090683 | | 1 1 2 1 | 6 3 1 4 | 31 36 | (+) 1361 | 0.140486 | | 1 1 2 1 | 6 3 1 4 | 31 36 | (-) 1361 | -0.208702 | | 4 1 1 3 | 2 3 3 1 | 6 30 | (-) 3056 | -0.100571 | | 3 1 2 3 | 1 3 1 1 | 11 30 | (-) 3061 | -0.238458 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9748 Printed all single excitations greater than 0.183421 Printed all double excitations greater than 0.079729 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.5653 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 40.4086 % Double Excitation Contribution (+/-): 9.2250 % / 50.3664 % ||T1||/||T2|| : 0.8235 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 26 | | -0.227833 | | 2 1 | 1 4 | 16 | | -0.571787 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 1 3 1 4 | 26 36 | (-) 1356 | 0.454914 | | 1 1 2 1 | 6 3 1 4 | 31 36 | (+) 1361 | 0.269628 | | 4 1 1 3 | 2 3 3 1 | 6 30 | (-) 3056 | -0.159033 | | 3 1 2 3 | 1 3 1 1 | 11 30 | (-) 3061 | -0.462128 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9473 Printed all single excitations greater than 0.127135 Printed all double excitations greater than 0.154391 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= 0.388269 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.164861 4.486083 2 0.335825 9.138271 3 0.389669 10.603425 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= 0.389669 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.164850 4.485790 2 0.335799 9.137565 3 0.389626 10.602259 Converged root to diff. 0.000043 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 3 -112.592529810383184 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.4858 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0307 % Double Excitation Contribution (+/-): 0.3379 % / 1.6314 % ||T1||/||T2|| : 7.0555 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 5 | 21 | | 0.966090 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 6 2 3 | 10 28 | (+) 1036 | 0.039522 | | 2 1 1 1 | 5 6 2 3 | 10 28 | (-) 1036 | -0.060549 | | 1 1 2 1 | 1 3 1 4 | 26 36 | (-) 1356 | 0.041705 | | 4 1 1 3 | 2 3 3 1 | 6 30 | (-) 3056 | -0.036674 | | 3 1 2 3 | 1 3 1 1 | 11 30 | (-) 3061 | -0.046532 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9715 Printed all single excitations greater than 0.198021 Printed all double excitations greater than 0.028066 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.1376 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 84.5262 % Double Excitation Contribution (+/-): 2.2072 % / 13.2666 % ||T1||/||T2|| : 2.3372 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 4 | 16 | | 0.873585 | | 2 1 | 1 5 | 21 | | -0.228893 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 6 1 3 | 5 28 | (-) 1031 | 0.089309 | | 1 1 2 1 | 6 3 1 4 | 31 36 | (+) 1361 | 0.136811 | | 1 1 2 1 | 6 3 1 4 | 31 36 | (-) 1361 | -0.205382 | | 4 1 1 3 | 2 3 3 1 | 6 30 | (-) 3056 | -0.100259 | | 3 1 2 3 | 1 3 1 1 | 11 30 | (-) 3061 | -0.235759 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9747 Printed all single excitations greater than 0.183876 Printed all double excitations greater than 0.078673 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.6023 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 40.2308 % Double Excitation Contribution (+/-): 9.3314 % / 50.4378 % ||T1||/||T2|| : 0.8204 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 26 | | -0.235165 | | 2 1 | 1 4 | 16 | | -0.566956 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 1 3 1 4 | 26 36 | (-) 1356 | 0.452943 | | 1 1 2 1 | 6 3 1 4 | 31 36 | (+) 1361 | 0.271304 | | 4 1 1 3 | 2 3 3 1 | 6 30 | (-) 3056 | -0.161701 | | 3 1 2 3 | 1 3 1 1 | 11 30 | (-) 3061 | -0.464432 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9473 Printed all single excitations greater than 0.126856 Printed all double excitations greater than 0.154621 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= 0.335799 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.165330 4.498847 2 0.336843 9.165964 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= 0.336843 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.165323 4.498668 2 0.336826 9.165506 Converged root to diff. 0.000017 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -112.645329514886257 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.4987 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0543 % Double Excitation Contribution (+/-): 0.3338 % / 1.6120 % ||T1||/||T2|| : 7.0989 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 5 | 21 | | 0.966402 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 6 2 3 | 10 28 | (+) 1036 | 0.039046 | | 2 1 1 1 | 5 6 2 3 | 10 28 | (-) 1036 | -0.060005 | | 1 1 2 1 | 1 3 1 4 | 26 36 | (-) 1356 | 0.041277 | | 4 1 1 3 | 2 3 3 1 | 6 30 | (-) 3056 | -0.036448 | | 3 1 2 3 | 1 3 1 1 | 11 30 | (-) 3061 | -0.046098 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9717 Printed all single excitations greater than 0.198045 Printed all double excitations greater than 0.027898 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.1655 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 85.0243 % Double Excitation Contribution (+/-): 2.0812 % / 12.8945 % ||T1||/||T2|| : 2.3827 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 4 | 16 | | 0.877676 | | 2 1 | 1 5 | 21 | | -0.223057 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 6 1 3 | 5 28 | (-) 1031 | 0.087649 | | 1 1 2 1 | 6 3 1 4 | 31 36 | (+) 1361 | 0.132499 | | 1 1 2 1 | 6 3 1 4 | 31 36 | (-) 1361 | -0.201420 | | 4 1 1 3 | 2 3 3 1 | 6 30 | (-) 3056 | -0.099810 | | 3 1 2 3 | 1 3 1 1 | 11 30 | (-) 3061 | -0.232364 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9746 Printed all single excitations greater than 0.184417 Printed all double excitations greater than 0.077397 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.165323 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.166704 4.536247 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.166704 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.166698 4.536070 Converged root to diff. 0.000007 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 1 -112.815458142938510 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.5361 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.1224 % Double Excitation Contribution (+/-): 0.3226 % / 1.5551 % ||T1||/||T2|| : 7.2290 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 5 | 21 | | 0.967259 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 6 2 3 | 10 28 | (+) 1036 | 0.037743 | | 2 1 1 1 | 5 6 2 3 | 10 28 | (-) 1036 | -0.058489 | | 1 1 2 1 | 1 3 1 4 | 26 36 | (-) 1356 | 0.039976 | | 4 1 1 3 | 2 3 3 1 | 6 30 | (-) 3056 | -0.035726 | | 3 1 2 3 | 1 3 1 1 | 11 30 | (-) 3061 | -0.044720 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9723 Printed all single excitations greater than 0.198113 Printed all double excitations greater than 0.027405 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 3268 Converging for 3 roots. Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 3 MULTIPLICITY 1 CC3 excitation energies with Omega= 0.479756 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2259897631 6.1494942706 2 0.3799674758 10.3394409718 3 0.4722423793 12.8503688235 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -112.756165891778139 @@ 3 2 -112.602188179036304 @@ 3 3 -112.509913275548570 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.1495 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.8778 % Double Excitation Contribution : 8.1222 % ||T1||/||T2|| : 3.3633 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 5 | 21 | | 0.946337 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 6 1 3 | 5 28 | 1031 | 0.110214 | | 3 1 1 1 | 5 6 2 3 | 10 28 | 1036 | 0.151597 | | 1 1 3 1 | 5 5 1 3 | 32 27 | 1020 | -0.083891 | | 1 1 3 1 | 4 3 1 4 | 31 36 | 1361 | -0.067523 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9707 Printed all single excitations greater than 0.191706 Printed all double excitations greater than 0.056999 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.3394 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 38.9542 % Double Excitation Contribution : 61.0458 % ||T1||/||T2|| : 0.7988 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 4 | 16 | | 0.604151 | +-----------------------------------------------------------------------------+ | 4 1 2 1 | 1 3 1 4 | 26 36 | 1356 | 0.275627 | | 1 1 3 1 | 4 3 1 4 | 31 36 | 1361 | 0.569265 | | 4 2 1 1 | 1 1 1 5 | 1 21 | 2871 | 0.365739 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9480 Printed all single excitations greater than 0.124827 Printed all double excitations greater than 0.156264 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.8504 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 49.6018 % Double Excitation Contribution : 50.3982 % ||T1||/||T2|| : 0.9921 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 28 | | 0.659795 | | 1 3 | 3 1 | 30 | | -0.164881 | | 3 1 | 1 4 | 16 | | -0.173238 | +-----------------------------------------------------------------------------+ | 4 2 1 1 | 1 1 1 5 | 1 21 | 2871 | 0.348789 | | 4 1 1 2 | 2 5 3 1 | 6 30 | 3056 | -0.195527 | | 3 1 2 2 | 1 5 1 1 | 11 30 | 3061 | -0.501075 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9505 Printed all single excitations greater than 0.140857 Printed all double excitations greater than 0.141983 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= 0.472242 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.226041 6.150891 2 0.380225 10.346447 3 0.472408 12.854863 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= 0.472408 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.226040 6.150857 2 0.380218 10.346270 3 0.472404 12.854776 Converged root to diff. 0.000003 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 3 -112.509751325118089 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.1509 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.8996 % Double Excitation Contribution : 8.1004 % ||T1||/||T2|| : 3.3682 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 5 | 21 | | 0.946440 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 6 1 3 | 5 28 | 1031 | 0.109963 | | 3 1 1 1 | 5 6 2 3 | 10 28 | 1036 | 0.151345 | | 1 1 3 1 | 5 5 1 3 | 32 27 | 1020 | -0.083860 | | 1 1 3 1 | 4 3 1 4 | 31 36 | 1361 | -0.067296 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9707 Printed all single excitations greater than 0.191729 Printed all double excitations greater than 0.056923 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.3463 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 39.0365 % Double Excitation Contribution : 60.9635 % ||T1||/||T2|| : 0.8002 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 4 | 16 | | 0.604719 | +-----------------------------------------------------------------------------+ | 4 1 2 1 | 1 3 1 4 | 26 36 | 1356 | 0.274956 | | 1 1 3 1 | 4 3 1 4 | 31 36 | 1361 | 0.568716 | | 4 2 1 1 | 1 1 1 5 | 1 21 | 2871 | 0.365730 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9479 Printed all single excitations greater than 0.124958 Printed all double excitations greater than 0.156158 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.8548 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 50.0332 % Double Excitation Contribution : 49.9668 % ||T1||/||T2|| : 1.0007 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 28 | | 0.663472 | | 1 3 | 3 1 | 30 | | -0.165875 | | 3 1 | 1 4 | 16 | | -0.170712 | +-----------------------------------------------------------------------------+ | 4 2 1 1 | 1 1 1 5 | 1 21 | 2871 | 0.346558 | | 4 1 1 2 | 2 5 3 1 | 6 30 | 3056 | -0.195238 | | 3 1 2 2 | 1 5 1 1 | 11 30 | 3061 | -0.498371 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9505 Printed all single excitations greater than 0.141468 Printed all double excitations greater than 0.141374 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= 0.380218 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.226656 6.167618 2 0.383148 10.425999 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= 0.383148 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.226637 6.167101 2 0.383060 10.423592 Converged root to diff. 0.000088 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -112.599095688056565 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.1671 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.1287 % Double Excitation Contribution : 7.8713 % ||T1||/||T2|| : 3.4212 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 5 | 21 | | 0.947509 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 6 1 3 | 5 28 | 1031 | 0.107211 | | 3 1 1 1 | 5 6 2 3 | 10 28 | 1036 | 0.148585 | | 1 1 3 1 | 5 5 1 3 | 32 27 | 1020 | -0.083549 | | 1 1 3 1 | 4 3 1 4 | 31 36 | 1361 | -0.064985 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9708 Printed all single excitations greater than 0.191967 Printed all double excitations greater than 0.056112 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.4236 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 39.9193 % Double Excitation Contribution : 60.0807 % ||T1||/||T2|| : 0.8151 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 4 | 16 | | 0.610636 | +-----------------------------------------------------------------------------+ | 4 1 2 1 | 1 3 1 4 | 26 36 | 1356 | 0.267331 | | 1 1 3 1 | 4 3 1 4 | 31 36 | 1361 | 0.562970 | | 4 2 1 1 | 1 1 1 5 | 1 21 | 2871 | 0.365549 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9460 Printed all single excitations greater than 0.126363 Printed all double excitations greater than 0.155024 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.226637 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.227635 6.194258 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.227635 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.227629 6.194108 Converged root to diff. 0.000006 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 1 -112.754526370998462 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.1941 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.4433 % Double Excitation Contribution : 7.5567 % ||T1||/||T2|| : 3.4976 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 5 | 21 | | 0.948940 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 6 1 3 | 5 28 | 1031 | 0.103372 | | 3 1 1 1 | 5 6 2 3 | 10 28 | 1036 | 0.144645 | | 1 1 3 1 | 5 5 1 3 | 32 27 | 1020 | -0.083043 | | 1 1 3 1 | 4 3 1 4 | 31 36 | 1361 | -0.061822 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9710 Printed all single excitations greater than 0.192295 Printed all double excitations greater than 0.054979 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 6498 Converging for 3 roots. Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 3 MULTIPLICITY 3 CC3 excitation energies with Omega= 0.430377 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1644676537 4.4753925159 2 0.3349532666 9.1145420311 3 0.3882687794 10.5653309318 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -112.817688001121113 @@ 3 2 -112.647202388209834 @@ 3 3 -112.593886875499777 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.4754 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0107 % Double Excitation Contribution (+/-): 0.3414 % / 1.6478 % ||T1||/||T2|| : 7.0193 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 5 | 21 | | 0.965828 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 6 1 3 | 5 28 | (-) 1031 | -0.060990 | | 1 1 3 1 | 4 3 1 4 | 31 36 | (-) 1361 | 0.042074 | | 4 2 1 1 | 1 1 1 5 | 1 21 | (-) 2871 | -0.046917 | | 2 2 3 1 | 1 5 1 4 | 16 20 | (+) 2866 | -0.039921 | | 2 2 3 1 | 1 5 1 4 | 16 20 | (-) 2866 | -0.036866 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9713 Printed all single excitations greater than 0.198001 Printed all double excitations greater than 0.028208 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.1145 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 84.1081 % Double Excitation Contribution (+/-): 2.3178 % / 13.5741 % ||T1||/||T2|| : 2.3005 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 4 | 16 | | 0.870069 | | 3 1 | 1 5 | 21 | | -0.233873 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 6 2 3 | 10 28 | (-) 1036 | 0.090683 | | 4 1 2 1 | 1 3 1 4 | 26 36 | (-) 1356 | -0.208702 | | 4 2 1 1 | 1 1 1 5 | 1 21 | (+) 2871 | -0.140486 | | 4 2 1 1 | 1 1 1 5 | 1 21 | (-) 2871 | -0.238458 | | 2 2 3 1 | 1 5 1 4 | 16 20 | (-) 2866 | -0.100571 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9748 Printed all single excitations greater than 0.183421 Printed all double excitations greater than 0.079729 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.5653 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 40.4086 % Double Excitation Contribution (+/-): 9.2250 % / 50.3664 % ||T1||/||T2|| : 0.8235 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 28 | | -0.227833 | | 3 1 | 1 4 | 16 | | -0.571787 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 4 3 1 4 | 31 36 | (-) 1361 | 0.454914 | | 4 2 1 1 | 1 1 1 5 | 1 21 | (+) 2871 | -0.269628 | | 4 2 1 1 | 1 1 1 5 | 1 21 | (-) 2871 | -0.462128 | | 2 2 3 1 | 1 5 1 4 | 16 20 | (-) 2866 | -0.159033 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9473 Printed all single excitations greater than 0.127135 Printed all double excitations greater than 0.154391 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= 0.388269 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.164861 4.486083 2 0.335825 9.138271 3 0.389669 10.603425 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= 0.389669 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.164850 4.485790 2 0.335799 9.137565 3 0.389626 10.602259 Converged root to diff. 0.000043 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 3 -112.592529810383184 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.4858 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0307 % Double Excitation Contribution (+/-): 0.3379 % / 1.6314 % ||T1||/||T2|| : 7.0555 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 5 | 21 | | 0.966090 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 6 1 3 | 5 28 | (-) 1031 | -0.060549 | | 1 1 3 1 | 4 3 1 4 | 31 36 | (-) 1361 | 0.041705 | | 4 2 1 1 | 1 1 1 5 | 1 21 | (-) 2871 | -0.046532 | | 2 2 3 1 | 1 5 1 4 | 16 20 | (+) 2866 | -0.039522 | | 2 2 3 1 | 1 5 1 4 | 16 20 | (-) 2866 | -0.036674 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9715 Printed all single excitations greater than 0.198021 Printed all double excitations greater than 0.028066 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.1376 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 84.5262 % Double Excitation Contribution (+/-): 2.2072 % / 13.2666 % ||T1||/||T2|| : 2.3372 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 4 | 16 | | 0.873585 | | 3 1 | 1 5 | 21 | | -0.228893 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 6 2 3 | 10 28 | (-) 1036 | 0.089309 | | 4 1 2 1 | 1 3 1 4 | 26 36 | (-) 1356 | -0.205382 | | 4 2 1 1 | 1 1 1 5 | 1 21 | (+) 2871 | -0.136811 | | 4 2 1 1 | 1 1 1 5 | 1 21 | (-) 2871 | -0.235759 | | 2 2 3 1 | 1 5 1 4 | 16 20 | (-) 2866 | -0.100259 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9747 Printed all single excitations greater than 0.183876 Printed all double excitations greater than 0.078673 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.6023 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 40.2308 % Double Excitation Contribution (+/-): 9.3314 % / 50.4378 % ||T1||/||T2|| : 0.8204 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 28 | | -0.235165 | | 3 1 | 1 4 | 16 | | -0.566956 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 4 3 1 4 | 31 36 | (-) 1361 | 0.452943 | | 4 2 1 1 | 1 1 1 5 | 1 21 | (+) 2871 | -0.271304 | | 4 2 1 1 | 1 1 1 5 | 1 21 | (-) 2871 | -0.464432 | | 2 2 3 1 | 1 5 1 4 | 16 20 | (-) 2866 | -0.161701 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9473 Printed all single excitations greater than 0.126856 Printed all double excitations greater than 0.154621 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= 0.335799 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.165330 4.498847 2 0.336843 9.165964 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= 0.336843 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.165323 4.498668 2 0.336826 9.165506 Converged root to diff. 0.000017 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -112.645329514886257 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.4987 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0543 % Double Excitation Contribution (+/-): 0.3338 % / 1.6120 % ||T1||/||T2|| : 7.0989 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 5 | 21 | | 0.966402 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 6 1 3 | 5 28 | (-) 1031 | -0.060005 | | 1 1 3 1 | 4 3 1 4 | 31 36 | (-) 1361 | 0.041277 | | 4 2 1 1 | 1 1 1 5 | 1 21 | (-) 2871 | -0.046098 | | 2 2 3 1 | 1 5 1 4 | 16 20 | (+) 2866 | -0.039046 | | 2 2 3 1 | 1 5 1 4 | 16 20 | (-) 2866 | -0.036448 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9717 Printed all single excitations greater than 0.198045 Printed all double excitations greater than 0.027898 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.1655 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 85.0243 % Double Excitation Contribution (+/-): 2.0812 % / 12.8945 % ||T1||/||T2|| : 2.3827 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 4 | 16 | | 0.877676 | | 3 1 | 1 5 | 21 | | -0.223057 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 6 2 3 | 10 28 | (-) 1036 | 0.087649 | | 4 1 2 1 | 1 3 1 4 | 26 36 | (-) 1356 | -0.201420 | | 4 2 1 1 | 1 1 1 5 | 1 21 | (+) 2871 | -0.132499 | | 4 2 1 1 | 1 1 1 5 | 1 21 | (-) 2871 | -0.232364 | | 2 2 3 1 | 1 5 1 4 | 16 20 | (-) 2866 | -0.099810 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9746 Printed all single excitations greater than 0.184417 Printed all double excitations greater than 0.077397 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.165323 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.166704 4.536247 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.166704 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.166698 4.536070 Converged root to diff. 0.000007 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 1 -112.815458142938510 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.5361 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.1224 % Double Excitation Contribution (+/-): 0.3226 % / 1.5551 % ||T1||/||T2|| : 7.2290 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 5 | 21 | | 0.967259 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 6 1 3 | 5 28 | (-) 1031 | -0.058489 | | 1 1 3 1 | 4 3 1 4 | 31 36 | (-) 1361 | 0.039976 | | 4 2 1 1 | 1 1 1 5 | 1 21 | (-) 2871 | -0.044720 | | 2 2 3 1 | 1 5 1 4 | 16 20 | (+) 2866 | -0.037743 | | 2 2 3 1 | 1 5 1 4 | 16 20 | (-) 2866 | -0.035726 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9723 Printed all single excitations greater than 0.198113 Printed all double excitations greater than 0.027405 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 2764 Converging for 3 roots. Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 4 MULTIPLICITY 1 CC3 excitation energies with Omega= 0.557237 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2094506644 5.6994425008 2 0.2119392761 5.7671610723 3 0.4767280016 12.9724288152 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -112.772704990500955 @@ 4 2 -112.770216378712917 @@ 4 3 -112.505427653253946 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.6994 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 86.4737 % Double Excitation Contribution : 13.5263 % ||T1||/||T2|| : 2.5284 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 16 | | 0.651828 | | 3 2 | 1 1 | 11 | | -0.651828 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 3 3 4 | 6 36 | 2150 | 0.160160 | | 3 1 2 1 | 1 3 1 4 | 11 36 | 2155 | 0.160160 | | 3 1 2 1 | 1 8 1 5 | 11 52 | 2475 | -0.160160 | | 2 1 3 1 | 1 8 1 5 | 16 52 | 2480 | -0.160160 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9759 Printed all single excitations greater than 0.185982 Printed all double excitations greater than 0.073556 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.7672 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 83.4129 % Double Excitation Contribution : 16.5871 % ||T1||/||T2|| : 2.2425 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 16 | | 0.640333 | | 3 2 | 1 1 | 11 | | 0.640333 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 3 3 4 | 6 36 | 2150 | -0.181727 | | 3 1 2 1 | 1 3 1 4 | 11 36 | 2155 | -0.168381 | | 3 1 2 1 | 1 8 1 5 | 11 52 | 2475 | -0.168381 | | 2 1 3 1 | 1 8 1 5 | 16 52 | 2480 | -0.181727 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9710 Printed all single excitations greater than 0.182661 Printed all double excitations greater than 0.081455 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.9724 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.6730 % Double Excitation Contribution : 99.3270 % ||T1||/||T2|| : 0.0823 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 16 | | 0.036641 | | 3 2 | 1 1 | 11 | | 0.036641 | | 4 1 | 1 4 | 7 | | 0.016940 | | 4 1 | 1 5 | 9 | | -0.061006 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 4 4 | 16 16 | 586 | 0.204048 | | 3 2 1 1 | 1 1 5 5 | 21 21 | 781 | -0.950011 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9751 Printed all single excitations greater than 0.016407 Printed all double excitations greater than 0.199326 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= 0.476728 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.209779 5.708374 2 0.212482 5.781938 3 0.480222 13.067499 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= 0.480222 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.209761 5.707874 2 0.212456 5.781233 3 0.480076 13.063538 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= 0.480076 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.209762 5.707904 2 0.212458 5.781269 3 0.480082 13.063704 Converged root to diff. -0.000006 for root 3 in 4 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -112.502073362832107 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.7079 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 86.9867 % Double Excitation Contribution : 13.0133 % ||T1||/||T2|| : 2.5854 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 16 | | 0.653791 | | 3 2 | 1 1 | 11 | | -0.653791 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 3 3 4 | 6 36 | 2150 | 0.156399 | | 3 1 2 1 | 1 3 1 4 | 11 36 | 2155 | 0.156399 | | 3 1 2 1 | 1 8 1 5 | 11 52 | 2475 | -0.156399 | | 2 1 3 1 | 1 8 1 5 | 16 52 | 2480 | -0.156399 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9761 Printed all single excitations greater than 0.186533 Printed all double excitations greater than 0.072148 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.7813 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 83.9144 % Double Excitation Contribution : 16.0856 % ||T1||/||T2|| : 2.2840 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 16 | | 0.642289 | | 3 2 | 1 1 | 11 | | 0.642289 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 3 3 4 | 6 36 | 2150 | -0.178428 | | 3 1 2 1 | 1 3 1 4 | 11 36 | 2155 | -0.165116 | | 3 1 2 1 | 1 8 1 5 | 11 52 | 2475 | -0.165116 | | 2 1 3 1 | 1 8 1 5 | 16 52 | 2480 | -0.178428 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9712 Printed all single excitations greater than 0.183210 Printed all double excitations greater than 0.080214 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.0637 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.6665 % Double Excitation Contribution : 99.3335 % ||T1||/||T2|| : 0.0819 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 16 | | 0.035668 | | 3 2 | 1 1 | 11 | | 0.035668 | | 4 1 | 1 4 | 7 | | 0.016934 | | 4 1 | 1 5 | 9 | | -0.061635 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 4 4 | 16 16 | 586 | 0.206014 | | 3 2 1 1 | 1 1 5 5 | 21 21 | 781 | -0.950063 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9755 Printed all single excitations greater than 0.016328 Printed all double excitations greater than 0.199332 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= 0.212458 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.210761 5.735104 2 0.213971 5.822436 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= 0.213971 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.210753 5.734894 2 0.213961 5.822178 Converged root to diff. 0.000009 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -112.768194538014384 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.7349 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 88.2427 % Double Excitation Contribution : 11.7573 % ||T1||/||T2|| : 2.7396 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 16 | | 0.658570 | | 3 2 | 1 1 | 11 | | -0.658570 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 3 3 4 | 6 36 | 2150 | 0.146880 | | 3 1 2 1 | 1 3 1 4 | 11 36 | 2155 | 0.146880 | | 3 1 2 1 | 1 8 1 5 | 11 52 | 2475 | -0.146880 | | 2 1 3 1 | 1 8 1 5 | 16 52 | 2480 | -0.146880 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9766 Printed all single excitations greater than 0.187875 Printed all double excitations greater than 0.068578 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.8222 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 85.1739 % Double Excitation Contribution : 14.8261 % ||T1||/||T2|| : 2.3968 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 16 | | 0.647170 | | 3 2 | 1 1 | 11 | | 0.647170 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 3 3 4 | 6 36 | 2150 | -0.169912 | | 3 1 2 1 | 1 3 1 4 | 11 36 | 2155 | -0.156745 | | 3 1 2 1 | 1 8 1 5 | 11 52 | 2475 | -0.156745 | | 2 1 3 1 | 1 8 1 5 | 16 52 | 2480 | -0.169912 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9719 Printed all single excitations greater than 0.184579 Printed all double excitations greater than 0.077009 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.210753 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.210770 5.735341 Converged root to diff. -0.000016 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -112.771385738382307 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.7353 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 88.2427 % Double Excitation Contribution : 11.7573 % ||T1||/||T2|| : 2.7396 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 16 | | 0.658570 | | 3 2 | 1 1 | 11 | | -0.658570 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 3 3 4 | 6 36 | 2150 | 0.146880 | | 3 1 2 1 | 1 3 1 4 | 11 36 | 2155 | 0.146880 | | 3 1 2 1 | 1 8 1 5 | 11 52 | 2475 | -0.146880 | | 2 1 3 1 | 1 8 1 5 | 16 52 | 2480 | -0.146880 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9766 Printed all single excitations greater than 0.187875 Printed all double excitations greater than 0.068578 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 5508 Converging for 3 roots. Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 4 MULTIPLICITY 3 CC3 excitation energies with Omega= 0.509848 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1893442813 5.1523199868 2 0.2023177618 5.5053463481 3 0.4266243438 11.6090389323 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -112.792811373540601 @@ 4 2 -112.779837893083041 @@ 4 3 -112.555531311062737 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.1523 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.0085 % Double Excitation Contribution (+/-): 0.2096 % / 2.7820 % ||T1||/||T2|| : 5.6946 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 16 | | 0.689823 | | 3 2 | 1 1 | 11 | | 0.689823 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 3 3 4 | 6 36 | (-) 2150 | 0.076327 | | 3 1 2 1 | 1 3 1 4 | 11 36 | (-) 2155 | 0.060265 | | 3 1 2 1 | 1 8 1 5 | 11 52 | (-) 2475 | 0.060265 | | 2 1 3 1 | 1 8 1 5 | 16 52 | (-) 2480 | 0.076327 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9852 Printed all single excitations greater than 0.196986 Printed all double excitations greater than 0.034592 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.5053 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.0056 % Double Excitation Contribution (+/-): 0.2177 % / 3.7767 % ||T1||/||T2|| : 4.9026 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 16 | | -0.686934 | | 3 2 | 1 1 | 11 | | 0.686934 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 3 3 4 | 6 36 | (-) 2150 | 0.089720 | | 3 1 2 1 | 1 3 1 4 | 11 36 | (-) 2155 | 0.066689 | | 3 1 2 1 | 1 8 1 5 | 11 52 | (-) 2475 | -0.066689 | | 2 1 3 1 | 1 8 1 5 | 16 52 | (-) 2480 | -0.089720 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9843 Printed all single excitations greater than 0.195965 Printed all double excitations greater than 0.039972 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 11.6090 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.0379 % Double Excitation Contribution (+/-): 7.3173 % / 91.6449 % ||T1||/||T2|| : 0.1024 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 16 | | -0.071355 | | 3 2 | 1 1 | 11 | | 0.071355 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 4 4 | 16 16 | (-) 586 | -0.214863 | | 3 2 1 1 | 1 1 4 5 | 16 21 | (+) 776 | 0.257706 | | 3 2 1 1 | 1 1 5 5 | 21 21 | (-) 781 | 0.905062 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9705 Printed all single excitations greater than 0.020375 Printed all double excitations greater than 0.198959 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= 0.426624 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.189311 5.151423 2 0.202630 5.513851 3 0.430329 11.709839 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= 0.430329 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.189298 5.151061 2 0.202609 5.513261 3 0.430170 11.705528 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= 0.430170 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.189297 5.151029 2 0.202608 5.513234 3 0.430177 11.705713 Converged root to diff. -0.000007 for root 3 in 4 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -112.551978586521614 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.1510 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.1422 % Double Excitation Contribution (+/-): 0.2095 % / 2.6483 % ||T1||/||T2|| : 5.8303 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 16 | | 0.690326 | | 3 2 | 1 1 | 11 | | 0.690326 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 3 3 4 | 6 36 | (-) 2150 | 0.074011 | | 3 1 2 1 | 1 3 1 4 | 11 36 | (-) 2155 | 0.058099 | | 3 1 2 1 | 1 8 1 5 | 11 52 | (-) 2475 | 0.058099 | | 2 1 3 1 | 1 8 1 5 | 16 52 | (-) 2480 | 0.074011 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9853 Printed all single excitations greater than 0.197121 Printed all double excitations greater than 0.033810 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.5132 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.1579 % Double Excitation Contribution (+/-): 0.2166 % / 3.6255 % ||T1||/||T2|| : 5.0027 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 16 | | -0.687510 | | 3 2 | 1 1 | 11 | | 0.687510 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 3 3 4 | 6 36 | (-) 2150 | 0.087536 | | 3 1 2 1 | 1 3 1 4 | 11 36 | (-) 2155 | 0.064598 | | 3 1 2 1 | 1 8 1 5 | 11 52 | (-) 2475 | -0.064598 | | 2 1 3 1 | 1 8 1 5 | 16 52 | (-) 2480 | -0.087536 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9844 Printed all single excitations greater than 0.196120 Printed all double excitations greater than 0.039203 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 11.7057 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.0101 % Double Excitation Contribution (+/-): 7.3433 % / 91.6465 % ||T1||/||T2|| : 0.1010 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 16 | | -0.070386 | | 3 2 | 1 1 | 11 | | 0.070386 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 4 4 | 16 16 | (-) 586 | -0.216298 | | 3 2 1 1 | 1 1 4 5 | 16 21 | (+) 776 | 0.258144 | | 3 2 1 1 | 1 1 5 5 | 21 21 | (-) 781 | 0.905010 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9708 Printed all single excitations greater than 0.020101 Printed all double excitations greater than 0.198987 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= 0.202608 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.189366 5.152913 2 0.203403 5.534886 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= 0.203403 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.189370 5.153025 2 0.203407 5.534981 Converged root to diff. -0.000003 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -112.778748849604767 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.1530 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.4101 % Double Excitation Contribution (+/-): 0.2083 % / 2.3816 % ||T1||/||T2|| : 6.1328 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 16 | | 0.691324 | | 3 2 | 1 1 | 11 | | 0.691324 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 3 3 4 | 6 36 | (-) 2150 | 0.069196 | | 3 1 2 1 | 1 3 1 4 | 11 36 | (-) 2155 | 0.053600 | | 3 1 2 1 | 1 8 1 5 | 11 52 | (-) 2475 | 0.053600 | | 2 1 3 1 | 1 8 1 5 | 16 52 | (-) 2480 | 0.069196 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9855 Printed all single excitations greater than 0.197393 Printed all double excitations greater than 0.032186 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.5350 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.4704 % Double Excitation Contribution (+/-): 0.2137 % / 3.3158 % ||T1||/||T2|| : 5.2280 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 16 | | -0.688682 | | 3 2 | 1 1 | 11 | | 0.688682 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 3 3 4 | 6 36 | (-) 2150 | 0.082868 | | 3 1 2 1 | 1 3 1 4 | 11 36 | (-) 2155 | 0.060244 | | 3 1 2 1 | 1 8 1 5 | 11 52 | (-) 2475 | -0.060244 | | 2 1 3 1 | 1 8 1 5 | 16 52 | (-) 2480 | -0.082868 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9847 Printed all single excitations greater than 0.196439 Printed all double excitations greater than 0.037574 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.189370 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.189375 5.153167 Converged root to diff. -0.000005 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -112.792780235926401 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.1532 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.4219 % Double Excitation Contribution (+/-): 0.2081 % / 2.3701 % ||T1||/||T2|| : 6.1472 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 16 | | 0.691368 | | 3 2 | 1 1 | 11 | | 0.691368 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 3 3 4 | 6 36 | (-) 2150 | 0.068986 | | 3 1 2 1 | 1 3 1 4 | 11 36 | (-) 2155 | 0.053397 | | 3 1 2 1 | 1 8 1 5 | 11 52 | (-) 2475 | 0.053397 | | 2 1 3 1 | 1 8 1 5 | 16 52 | (-) 2480 | 0.068986 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9855 Printed all single excitations greater than 0.197405 Printed all double excitations greater than 0.032113 ******************************************************************************* ******************************************************************************* * * * * * SUMMARY OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* Total SCF energy: -112.6051781577 Total MP2 energy: -112.9577044242 Total CC2 energy: -112.9920730792 +=============================================================================+ | sym. | Exci. | CC2 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.2447181 | 6.65912 | 53709.406 | 94.38 | | ^1A1 | 2 | 0.3151924 | 8.57682 | 69176.743 | 89.99 | | ^1A1 | 3 | 0.5518967 | 15.01787 | 121127.319 | 93.21 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.1766184 | 4.80603 | 38763.252 | 98.48 | | ^3A1 | 2 | 0.2069251 | 5.63072 | 45414.808 | 98.20 | | ^3A1 | 3 | 0.4385188 | 11.93270 | 96243.756 | 98.57 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.2379217 | 6.47418 | 52217.773 | 94.23 | | ^1B1 | 2 | 0.4544036 | 12.36495 | 99730.068 | 88.57 | | ^1B1 | 3 | 0.5143066 | 13.99499 | 112877.247 | 94.57 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.1812114 | 4.93101 | 39771.304 | 98.77 | | ^3B1 | 2 | 0.3642516 | 9.91179 | 79943.990 | 97.22 | | ^3B1 | 3 | 0.4709414 | 12.81497 | 103359.692 | 98.52 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.2379217 | 6.47418 | 52217.773 | 94.23 | | ^1B2 | 2 | 0.4544036 | 12.36495 | 99730.068 | 88.57 | | ^1B2 | 3 | 0.5143066 | 13.99499 | 112877.247 | 94.57 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.1812114 | 4.93101 | 39771.304 | 98.77 | | ^3B2 | 2 | 0.3642516 | 9.91179 | 79943.990 | 97.22 | | ^3B2 | 3 | 0.4709414 | 12.81497 | 103359.692 | 98.52 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.2326727 | 6.33135 | 51065.756 | 93.12 | | ^1A2 | 2 | 0.2447200 | 6.65917 | 53709.832 | 91.75 | | ^1A2 | 3 | 0.7949807 | 21.63252 | 174478.090 | 87.47 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.2069226 | 5.63065 | 45414.264 | 98.20 | | ^3A2 | 2 | 0.2290935 | 6.23395 | 50280.210 | 97.76 | | ^3A2 | 3 | 0.7962019 | 21.66576 | 174746.117 | 95.99 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -112.7473550181 2 ^1A1 -112.6768806412 3 ^1A1 -112.4401764019 1 ^3A1 -112.8154547074 2 ^3A1 -112.7851479849 3 ^3A1 -112.5535542566 1 ^1B1 -112.7541513992 2 ^1B1 -112.5376694491 3 ^1B1 -112.4777664947 1 ^3B1 -112.8108616847 2 ^3B1 -112.6278214565 3 ^3B1 -112.5211316650 1 ^1B2 -112.7541513992 2 ^1B2 -112.5376694491 3 ^1B2 -112.4777664947 1 ^3B2 -112.8108616847 2 ^3B2 -112.6278214565 3 ^3B2 -112.5211316650 1 ^1A2 -112.7594003721 2 ^1A2 -112.7473530769 3 ^1A2 -112.1970924017 1 ^3A2 -112.7851504645 2 ^3A2 -112.7629795834 3 ^3A2 -112.1958711786 Total SCF energy: -112.6051781577 Total RSTAR energy: -112.9920730792 Total CCSD energy: -112.9491806028 +=============================================================================+ | sym. | Exci. | CCSD Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.2022405 | 5.50324 | 44386.650 | 92.41 | | ^1A1 | 2 | 0.3387267 | 9.21722 | 74341.912 | 91.44 | | ^1A1 | 3 | 0.5649185 | 15.37221 | 123985.281 | 76.24 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.1428627 | 3.88749 | 31354.742 | 98.65 | | ^3A1 | 2 | 0.1742399 | 4.74131 | 38241.230 | 98.19 | | ^3A1 | 3 | 0.4279449 | 11.64497 | 93923.058 | 98.32 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.2255250 | 6.13685 | 49497.009 | 94.27 | | ^1B1 | 2 | 0.4199027 | 11.42613 | 92157.999 | 63.21 | | ^1B1 | 3 | 0.4797561 | 13.05483 | 105294.303 | 87.29 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.1654618 | 4.50245 | 36314.675 | 98.68 | | ^3B1 | 2 | 0.3511604 | 9.55556 | 77070.789 | 95.34 | | ^3B1 | 3 | 0.4303774 | 11.71117 | 94456.928 | 94.42 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.2255250 | 6.13685 | 49497.009 | 94.27 | | ^1B2 | 2 | 0.4199027 | 11.42613 | 92157.999 | 63.21 | | ^1B2 | 3 | 0.4797561 | 13.05483 | 105294.303 | 87.29 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.1654618 | 4.50245 | 36314.675 | 98.68 | | ^3B2 | 2 | 0.3511604 | 9.55556 | 77070.789 | 95.34 | | ^3B2 | 3 | 0.4303774 | 11.71117 | 94456.928 | 94.42 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.1988790 | 5.41177 | 43648.886 | 91.65 | | ^1A2 | 2 | 0.2022387 | 5.50320 | 44386.267 | 88.57 | | ^1A2 | 3 | 0.5572373 | 15.16320 | 122299.440 | 0.73 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.1742436 | 4.74141 | 38242.055 | 98.19 | | ^3A2 | 2 | 0.1907897 | 5.19165 | 41873.505 | 97.40 | | ^3A2 | 3 | 0.5098476 | 13.87366 | 111898.610 | 0.58 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -112.7469401424 2 ^1A1 -112.6104539263 3 ^1A1 -112.3842620915 1 ^3A1 -112.8063178836 2 ^3A1 -112.7749407346 3 ^3A1 -112.5212356594 1 ^1B1 -112.7236556351 2 ^1B1 -112.5292778608 3 ^1B1 -112.4694244533 1 ^3B1 -112.7837187687 2 ^3B1 -112.5980202456 3 ^3B1 -112.5188031664 1 ^1B2 -112.7236556351 2 ^1B2 -112.5292778608 3 ^1B2 -112.4694244533 1 ^3B2 -112.7837187687 2 ^3B2 -112.5980202456 3 ^3B2 -112.5188031664 1 ^1A2 -112.7503016424 2 ^1A2 -112.7469418879 3 ^1A2 -112.3919433479 1 ^3A2 -112.7749369798 2 ^3A2 -112.7583908756 3 ^3A2 -112.4393330181 Total SCF energy: -112.6051781577 Total RSTAR energy: -112.9491806028 Total CC3 energy: -112.9821556549 +=============================================================================+ | sym. | Exci. | CC3 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.2139712 | 5.82245 | 46961.252 | 90.22 | | ^1A1 | 2 | 0.3368405 | 9.16590 | 73927.947 | 83.93 | | ^1A1 | 3 | 0.4800827 | 13.06371 | 105365.965 | 1.27 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.1601829 | 4.35880 | 35156.073 | 98.14 | | ^3A1 | 2 | 0.1893750 | 5.15316 | 41563.014 | 97.42 | | ^3A1 | 3 | 0.4197465 | 11.42188 | 92123.700 | 97.70 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.2276293 | 6.19411 | 49958.853 | 92.44 | | ^1B1 | 2 | 0.3830600 | 10.42359 | 84071.944 | 39.92 | | ^1B1 | 3 | 0.4724043 | 12.85478 | 103680.765 | 50.03 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.1666975 | 4.53607 | 36585.875 | 98.12 | | ^3B1 | 2 | 0.3368261 | 9.16551 | 73924.792 | 85.02 | | ^3B1 | 3 | 0.3896258 | 10.60226 | 85512.988 | 40.23 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.2276293 | 6.19411 | 49958.853 | 92.44 | | ^1B2 | 2 | 0.3830600 | 10.42359 | 84071.944 | 39.92 | | ^1B2 | 3 | 0.4724043 | 12.85478 | 103680.765 | 50.03 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.1666975 | 4.53607 | 36585.875 | 98.12 | | ^3B2 | 2 | 0.3368261 | 9.16551 | 73924.792 | 85.02 | | ^3B2 | 3 | 0.3896258 | 10.60226 | 85512.988 | 40.23 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.2107699 | 5.73534 | 46258.649 | 88.24 | | ^1A2 | 2 | 0.2139611 | 5.82218 | 46959.037 | 85.17 | | ^1A2 | 3 | 0.4800823 | 13.06370 | 105365.883 | 0.67 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.1893754 | 5.15317 | 41563.100 | 97.42 | | ^3A2 | 2 | 0.2034068 | 5.53498 | 44642.633 | 96.47 | | ^3A2 | 3 | 0.4301771 | 11.70571 | 94412.953 | 1.01 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -112.7681844460 2 ^1A1 -112.6453151401 3 ^1A1 -112.5020729874 1 ^3A1 -112.8219728009 2 ^3A1 -112.7927806288 3 ^3A1 -112.5624091892 1 ^1B1 -112.7545263710 2 ^1B1 -112.5990956881 3 ^1B1 -112.5097513251 1 ^3B1 -112.8154581429 2 ^3B1 -112.6453295149 3 ^3B1 -112.5925298104 1 ^1B2 -112.7545263710 2 ^1B2 -112.5990956881 3 ^1B2 -112.5097513251 1 ^3B2 -112.8154581429 2 ^3B2 -112.6453295149 3 ^3B2 -112.5925298104 1 ^1A2 -112.7713857384 2 ^1A2 -112.7681945380 3 ^1A2 -112.5020733628 1 ^3A2 -112.7927802359 2 ^3A2 -112.7787488496 3 ^3A2 -112.5519785865 1 a.u. = 27.21138 eV. 1 a.u. = 219474.62934 cm-1. ******************************************************************************* ******************************************************************************* * * * * * END OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* CPU and wall time for CC : 1943.165 258.606 Date and time (Linux) : Wed Oct 9 14:41:20 2019 Host name : nazare077.cluster .-------------------------------------. | End of Coupled Cluster Section (CC) | `-------------------------------------' Total CPU time used in DALTON: 32 minutes 23 seconds Total wall time used in DALTON: 4 minutes 19 seconds Date and time (Linux) : Wed Oct 9 14:41:20 2019 Host name : nazare077.cluster