************************************************************************ *************** 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 14:40:42 2019 Host name : nazare062.cluster * Work memory size : 6400000000 = 47.684 gigabytes. * Directories for basis set searches: 1) /home/CEISAM/jacquemin-d/TITOU/CO/DZ-FC 2) /home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis Compilation information ----------------------- Who compiled | blondel-a Host | jaws.cluster System | Linux-3.10.0-862.9.1.el7.x86_64 CMake generator | Unix Makefiles Processor | x86_64 64-bit integers | ON MPI | OFF Fortran compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/ifort Fortran compiler version | ifort (IFORT) 18.0.3 20180410 C compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/icc C compiler version | icc (ICC) 18.0.3 20180410 C++ compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/icpc C++ compiler version | icpc (ICC) 18.0.3 20180410 Static linking | ON Last Git revision | 9303ffee678b31bc7478a34c517e03bc6fdd0083 Git branch | master Configuration time | 2018-07-26 15:11:23.544354 Content of the .dal input file ---------------------------------- **DALTON INPUT .RUN WAVE FUNCTIONS **INTEGRALS .DIPLEN .DEROVL .DERHAM **WAVE FUNCTIONS .CC *CC INP .CC2 .CCSD .CC3 .FREEZE 2 0 *CCEXCI .NCCEXCI 3 3 3 3 3 3 3 3 **END OF DALTON INPUT Content of the .mol file ---------------------------- BASIS cc-pVDZ CO/Scan Dalton Run w/o symmetry AtomTypes=2 Charge=0 Cartesian Charge=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 14:40:42 2019 Host name : nazare062.cluster Title lines from ".mol" input file: CO/Scan Dalton Run w/o symmetry Print level on unit LUPRI = 2 is 0 Print level on unit LUW4 = 2 is 5 @ (Integral direct) CC calculation. @ This is a combination run starting with @ a restricted, closed shell Hartree-Fock calculation Initial molecular orbitals are obtained according to ".MOSTART EWMO " input option Wave function specification ============================ For the specification of the Coupled Cluster: see later. @ Wave function type --- CC --- @ Number of closed shell electrons 14 @ Number of electrons in active shells 0 @ Total charge of the molecule 0 @ Spin multiplicity and 2 M_S 1 0 @ Total number of symmetries 4 (point group: C2v) @ Reference state symmetry 1 (irrep name : A1 ) Orbital specifications ====================== @ Abelian symmetry species All | 1 2 3 4 @ | A1 B1 B2 A2 --- | --- --- --- --- @ Total number of orbitals 30 | 16 6 6 2 @ Number of basis functions 30 | 16 6 6 2 ** Automatic occupation of RHF orbitals ** -- Initial occupation of symmetries is determined from extended Huckel guess. -- Initial occupation of symmetries is : @ Occupied SCF orbitals 7 | 5 1 1 0 Maximum number of Fock iterations 0 Maximum number of DIIS iterations 60 Maximum number of QC-SCF iterations 60 Threshold for SCF convergence 1.00D-06 Changes of defaults for CC: --------------------------- -Iterative triple excitations included -Implicit frozen core calculation -Excitation energies calculated *********************************************** ***** DIIS acceleration of SCF iterations ***** *********************************************** C1-DIIS algorithm; max error vectors = 8 Automatic occupation of symmetries with 14 electrons. Iter Total energy Error norm Delta(E) SCF occupation ----------------------------------------------------------------------------- Calculating AOSUPINT (Precalculated AO two-electron integrals are transformed to P-supermatrix elements. Threshold for discarding integrals : 1.00D-12 ) @ 1 -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 0.008 .-----------------------------------. | --- 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 14:40:42 2019 Host name : nazare062.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 : 0.06 seconds Total wall time used in SIRIUS : 0.02 seconds Date and time (Linux) : Wed Oct 9 14:40:42 2019 Host name : nazare062.cluster NOTE: 1 informational messages have been issued. Check output, result, and error files for "INFO". .---------------------------------------. | End of Wave Function Section (SIRIUS) | `---------------------------------------' .------------------------------------------. | Starting in Coupled Cluster Section (CC) | `------------------------------------------' ******************************************************************************* ******************************************************************************* * * * * * START OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* I am freezing! Freezing HF-orbital 1 of symmetry 1 and with orbital energy -20.6612 Freezing HF-orbital 2 of symmetry 1 and with orbital energy -11.4755 In total frozen-core per symmetry-class: 2 0 0 0 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 43 Number of t2 amplitudes : 1894 Total number of amplitudes in ccsd : 1937 Iter. 1: Coupled cluster MP2 energy : -112.9518330541204705 Iter. 1: Coupled cluster CC2 energy : -112.9471324126594993 Iter. 2: Coupled cluster CC2 energy : -112.9702746934017625 Iter. 3: Coupled cluster CC2 energy : -112.9871618239160966 Iter. 4: Coupled cluster CC2 energy : -112.9861537403989900 Iter. 5: Coupled cluster CC2 energy : -112.9859884433018351 Iter. 6: Coupled cluster CC2 energy : -112.9861777267520750 Iter. 7: Coupled cluster CC2 energy : -112.9861552331001207 Iter. 8: Coupled cluster CC2 energy : -112.9861465586558609 Iter. 9: Coupled cluster CC2 energy : -112.9861471952235519 Iter. 10: Coupled cluster CC2 energy : -112.9861482831202864 Iter. 11: Coupled cluster CC2 energy : -112.9861485158197212 Iter. 12: Coupled cluster CC2 energy : -112.9861487915506046 Iter. 13: Coupled cluster CC2 energy : -112.9861488423550071 Iter. 14: Coupled cluster CC2 energy : -112.9861488700432517 Iter. 15: Coupled cluster CC2 energy : -112.9861488735051296 CC2 energy converged to within 0.10D-07 is -112.986148873505 Final 2-norm of the CC vector function: 2.93610002D-08 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -112.6051781577 Total MP2 energy: -112.9518330541 Total CC2 energy: -112.9861488735 +--------------------------------------------+ ! Calculating singlet intermediates for CCLR ! +--------------------------------------------+ E-intermediates calculated Fock-intermediate calculated ******************************************************************* * * *---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------* * * *---------- CALCULATION OF EXCITATION ENERGIES >---------* * * ******************************************************************* +--------------------------+ ! CC2 Excitation Energies ! +--------------------------+ -------------------------- Symmetry class Nr.: 1 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1937 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 39 Start vector guessed from diagonal ... selected element no. 34 Start vector guessed from diagonal ... selected element no. 23 SYMMETRY CLASS NR. 1 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2447242797 6.6592864017 2 0.3151989785 8.5770005075 3 0.5520470926 15.0219655392 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -112.741424593759362 @@ 1 2 -112.670949894969993 @@ 1 3 -112.434101780886365 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.6593 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.3863 % Double Excitation Contribution : 5.6137 % ||T1||/||T2|| : 4.1004 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 34 | | 0.681116 | | 3 3 | 1 1 | 39 | | -0.681116 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 1 1 1 1 | 34 34 | 595 | -0.115106 | | 3 3 3 3 | 1 1 1 1 | 39 39 | 780 | 0.115106 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9769 Printed all single excitations greater than 0.194305 Printed all double excitations greater than 0.047387 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.5770 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.9975 % Double Excitation Contribution : 10.0025 % ||T1||/||T2|| : 2.9996 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 23 | | 0.285525 | | 2 2 | 1 1 | 34 | | 0.619810 | | 3 3 | 1 1 | 39 | | 0.619810 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 1 1 1 1 | 34 34 | 595 | -0.119484 | | 3 2 3 2 | 1 1 1 1 | 39 34 | 775 | -0.198215 | | 3 3 3 3 | 1 1 1 1 | 39 39 | 780 | -0.119484 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9580 Printed all single excitations greater than 0.189734 Printed all double excitations greater than 0.063253 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.0220 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.2101 % Double Excitation Contribution : 6.7899 % ||T1||/||T2|| : 3.7051 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 23 | | 0.912970 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 3 2 | 23 12 | 265 | -0.062995 | | 1 1 1 1 | 3 1 3 2 | 25 12 | 312 | 0.053507 | | 2 1 2 1 | 1 1 1 2 | 34 12 | 573 | 0.108361 | | 3 1 3 1 | 1 1 1 2 | 39 12 | 753 | 0.108361 | | 3 2 3 2 | 1 1 1 1 | 39 34 | 775 | 0.084354 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9332 Printed all single excitations greater than 0.193091 Printed all double excitations greater than 0.052115 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 3831 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 39 Start vector guessed from diagonal ... selected element no. 34 Start vector guessed from diagonal ... selected element no. 23 SYMMETRY CLASS NR. 1 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1766358025 4.8065046865 2 0.2069092369 5.6302867408 3 0.4385335697 11.9331054544 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -112.809513071024725 @@ 1 2 -112.779239636644974 @@ 1 3 -112.547615303792540 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.8065 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4830 % Double Excitation Contribution (+/-): 0.9798 % / 0.5373 % ||T1||/||T2|| : 8.0572 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 34 | | 0.692976 | | 3 3 | 1 1 | 39 | | 0.692976 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 39 34 | (+) 775 | -0.078668 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9832 Printed all single excitations greater than 0.198477 Printed all double excitations greater than 0.024634 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.6303 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.1988 % Double Excitation Contribution (+/-): 0.3217 % / 1.4795 % ||T1||/||T2|| : 7.3837 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 34 | | -0.693853 | | 3 3 | 1 1 | 39 | | 0.693853 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 39 34 | (-) 775 | 0.091725 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9855 Printed all single excitations greater than 0.198191 Printed all double excitations greater than 0.026842 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 11.9331 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5762 % Double Excitation Contribution (+/-): 0.4630 % / 0.9608 % ||T1||/||T2|| : 8.3209 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 23 | | 0.953326 | | 1 1 | 3 3 | 25 | | -0.254934 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 1 1 2 | 34 12 | (+) 573 | 0.036774 | | 2 1 2 1 | 1 1 1 2 | 34 12 | (-) 573 | 0.046297 | | 3 1 3 1 | 1 1 1 2 | 39 12 | (+) 753 | 0.036774 | | 3 1 3 1 | 1 1 1 2 | 39 12 | (-) 753 | 0.046297 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9904 Printed all single excitations greater than 0.198571 Printed all double excitations greater than 0.023864 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1680 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 11 Start vector guessed from diagonal ... selected element no. 6 Start vector guessed from diagonal ... selected element no. 16 SYMMETRY CLASS NR. 2 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2380212068 6.4768865096 2 0.4551136978 12.3842736891 3 0.5142992242 13.9947937888 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -112.748127666658121 @@ 2 2 -112.531035175739632 @@ 2 3 -112.471849649299031 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.4769 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.2358 % Double Excitation Contribution : 5.7642 % ||T1||/||T2|| : 4.0433 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 11 | | 0.956393 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 4 9 3 1 | 14 9 | 238 | -0.071203 | | 2 1 1 1 | 2 10 1 1 | 2 10 | 254 | 0.106433 | | 1 1 2 1 | 1 9 1 1 | 16 9 | 240 | 0.050347 | | 1 1 2 1 | 10 9 1 1 | 25 9 | 249 | 0.126940 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9745 Printed all single excitations greater than 0.194150 Printed all double excitations greater than 0.048017 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.3843 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 88.5738 % Double Excitation Contribution : 11.4262 % ||T1||/||T2|| : 2.7842 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 16 | | -0.278081 | | 2 1 | 1 2 | 6 | | 0.879598 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 2 2 1 | 6 2 | 34 | 0.073824 | | 2 1 1 1 | 5 6 1 2 | 5 17 | 453 | -0.079159 | | 1 1 2 1 | 1 6 1 2 | 16 17 | 464 | 0.201354 | | 1 1 2 1 | 6 6 1 2 | 21 17 | 469 | 0.160462 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9639 Printed all single excitations greater than 0.188227 Printed all double excitations greater than 0.067605 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.9948 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.5676 % Double Excitation Contribution : 5.4324 % ||T1||/||T2|| : 4.1723 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 16 | | 0.931614 | | 1 2 | 3 1 | 18 | | -0.200432 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 3 2 3 | 7 25 | 679 | -0.124106 | | 2 1 1 1 | 2 3 3 3 | 12 25 | 684 | -0.103702 | | 1 1 2 1 | 9 2 1 3 | 24 24 | 668 | 0.053367 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9680 Printed all single excitations greater than 0.194492 Printed all double excitations greater than 0.046615 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 3332 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 11 Start vector guessed from diagonal ... selected element no. 6 Start vector guessed from diagonal ... selected element no. 16 SYMMETRY CLASS NR. 2 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1812702496 4.9326144070 2 0.3646062677 9.9214412347 3 0.4708350411 12.8120732030 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -112.804878623931572 @@ 2 2 -112.621542605841995 @@ 2 3 -112.515313832399315 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.9326 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7740 % Double Excitation Contribution (+/-): 0.3637 % / 0.8623 % ||T1||/||T2|| : 8.9758 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 11 | | 0.973040 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 10 1 1 | 2 10 | (+) 254 | 0.036150 | | 2 1 1 1 | 2 10 1 1 | 2 10 | (-) 254 | -0.047087 | | 1 1 2 1 | 10 9 1 1 | 25 9 | (-) 249 | -0.035747 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9755 Printed all single excitations greater than 0.198770 Printed all double excitations greater than 0.022145 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.9214 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.2237 % Double Excitation Contribution (+/-): 0.7377 % / 2.0386 % ||T1||/||T2|| : 5.9177 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 6 | | 0.958194 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 6 1 2 | 5 17 | (-) 453 | 0.036791 | | 1 1 2 1 | 1 6 1 2 | 16 17 | (-) 464 | -0.059580 | | 1 1 2 1 | 6 6 1 2 | 21 17 | (+) 469 | 0.057812 | | 1 1 2 1 | 6 6 1 2 | 21 17 | (-) 469 | -0.075590 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9655 Printed all single excitations greater than 0.197204 Printed all double excitations greater than 0.033325 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.8121 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5190 % Double Excitation Contribution (+/-): 0.3675 % / 1.1135 % ||T1||/||T2|| : 8.1560 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 16 | | 0.954236 | | 1 2 | 3 1 | 18 | | -0.239378 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 3 2 3 | 7 25 | (-) 679 | 0.056108 | | 2 1 1 1 | 2 3 3 3 | 12 25 | (+) 684 | -0.042855 | | 2 1 1 1 | 2 3 3 3 | 12 25 | (-) 684 | 0.049690 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9876 Printed all single excitations greater than 0.198513 Printed all double excitations greater than 0.024339 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1680 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 11 Start vector guessed from diagonal ... selected element no. 6 Start vector guessed from diagonal ... selected element no. 18 SYMMETRY CLASS NR. 3 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2380212068 6.4768865096 2 0.4551136978 12.3842736891 3 0.5142992242 13.9947937888 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -112.748127666658121 @@ 3 2 -112.531035175739632 @@ 3 3 -112.471849649299031 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.4769 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.2358 % Double Excitation Contribution : 5.7642 % ||T1||/||T2|| : 4.0433 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 11 | | 0.956393 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 4 9 3 1 | 14 9 | 238 | -0.071203 | | 3 1 1 1 | 2 10 1 1 | 2 10 | 254 | 0.126940 | | 4 1 2 1 | 1 9 1 1 | 16 9 | 240 | 0.050347 | | 1 1 3 1 | 8 9 1 1 | 25 9 | 249 | 0.106433 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9745 Printed all single excitations greater than 0.194150 Printed all double excitations greater than 0.048017 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.3843 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 88.5738 % Double Excitation Contribution : 11.4262 % ||T1||/||T2|| : 2.7842 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 18 | | -0.278081 | | 3 1 | 1 2 | 6 | | 0.879598 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 2 3 1 | 11 2 | 39 | 0.073824 | | 3 1 1 1 | 5 6 1 2 | 5 17 | 453 | -0.079159 | | 4 1 2 1 | 1 6 1 2 | 16 17 | 464 | 0.160462 | | 1 1 3 1 | 4 6 1 2 | 21 17 | 469 | 0.201354 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9639 Printed all single excitations greater than 0.188227 Printed all double excitations greater than 0.067605 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.9948 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.5676 % Double Excitation Contribution : 5.4324 % ||T1||/||T2|| : 4.1723 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 18 | | 0.931614 | | 1 3 | 3 1 | 20 | | -0.200432 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 4 6 2 3 | 9 28 | 765 | -0.103702 | | 3 1 1 1 | 4 6 3 3 | 14 28 | 770 | -0.124106 | | 1 1 3 1 | 9 5 1 3 | 26 27 | 754 | 0.053367 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9680 Printed all single excitations greater than 0.194492 Printed all double excitations greater than 0.046615 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 3332 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 11 Start vector guessed from diagonal ... selected element no. 6 Start vector guessed from diagonal ... selected element no. 18 SYMMETRY CLASS NR. 3 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1812702496 4.9326144070 2 0.3646062677 9.9214412347 3 0.4708350411 12.8120732030 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -112.804878623931572 @@ 3 2 -112.621542605841995 @@ 3 3 -112.515313832399315 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.9326 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7740 % Double Excitation Contribution (+/-): 0.3637 % / 0.8623 % ||T1||/||T2|| : 8.9758 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 11 | | 0.973040 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 10 1 1 | 2 10 | (-) 254 | -0.035747 | | 1 1 3 1 | 8 9 1 1 | 25 9 | (-) 249 | -0.047087 | | 2 2 3 1 | 3 1 1 3 | 14 11 | (+) 1378 | -0.036150 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9755 Printed all single excitations greater than 0.198770 Printed all double excitations greater than 0.022145 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.9214 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.2237 % Double Excitation Contribution (+/-): 0.7377 % / 2.0386 % ||T1||/||T2|| : 5.9177 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 6 | | 0.958194 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 6 1 2 | 5 17 | (-) 453 | 0.036791 | | 4 1 2 1 | 1 6 1 2 | 16 17 | (-) 464 | -0.075590 | | 1 1 3 1 | 4 6 1 2 | 21 17 | (-) 469 | -0.059580 | | 4 2 1 1 | 1 2 2 3 | 3 12 | (+) 1383 | -0.057812 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9655 Printed all single excitations greater than 0.197204 Printed all double excitations greater than 0.033325 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.8121 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5190 % Double Excitation Contribution (+/-): 0.3675 % / 1.1135 % ||T1||/||T2|| : 8.1560 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 18 | | 0.954236 | | 1 3 | 3 1 | 20 | | -0.239378 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 4 6 2 3 | 9 28 | (-) 765 | 0.049690 | | 3 1 1 1 | 4 6 3 3 | 14 28 | (-) 770 | 0.056108 | | 4 1 1 2 | 2 6 2 1 | 4 21 | (+) 1528 | 0.042855 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9876 Printed all single excitations greater than 0.198513 Printed all double excitations greater than 0.024339 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1488 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 12 Start vector guessed from diagonal ... selected element no. 7 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 0.2326365871 6.3303635532 2 0.2447262033 6.6593387444 3 0.7950002488 21.6330572170 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -112.753512286392123 @@ 4 2 -112.741422670198574 @@ 4 3 -112.191148624708163 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.3304 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.1228 % Double Excitation Contribution : 6.8772 % ||T1||/||T2|| : 3.6798 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 12 | | 0.676340 | | 3 2 | 1 1 | 7 | | -0.676323 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 8 2 2 | 4 19 | 1076 | 0.102435 | | 3 1 2 1 | 3 8 1 2 | 9 19 | 1081 | 0.102435 | | 3 1 2 1 | 5 10 1 3 | 11 32 | 1291 | -0.102437 | | 2 1 3 1 | 5 10 1 3 | 16 32 | 1296 | -0.102438 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9782 Printed all single excitations greater than 0.193000 Printed all double excitations greater than 0.052449 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.6593 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.7529 % Double Excitation Contribution : 8.2471 % ||T1||/||T2|| : 3.3355 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 12 | | 0.671534 | | 3 2 | 1 1 | 7 | | 0.671560 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 8 2 2 | 4 19 | 1076 | -0.117527 | | 3 1 2 1 | 3 8 1 2 | 9 19 | 1081 | -0.109452 | | 3 1 2 1 | 5 10 1 3 | 11 32 | 1291 | -0.109447 | | 2 1 3 1 | 5 10 1 3 | 16 32 | 1296 | -0.117522 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9765 Printed all single excitations greater than 0.191575 Printed all double excitations greater than 0.057436 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 21.6331 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 87.4744 % Double Excitation Contribution : 12.5256 % ||T1||/||T2|| : 2.6427 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 | 13 | | 0.651179 | | 3 2 | 2 1 | 8 | | 0.651257 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 11 2 2 | 4 22 | 1124 | -0.141737 | | 2 1 3 1 | 4 10 1 2 | 15 21 | 1119 | -0.142843 | | 4 2 1 2 | 2 2 3 1 | 6 35 | 1334 | -0.141726 | | 3 2 2 2 | 5 2 1 1 | 11 35 | 1339 | -0.142832 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9639 Printed all single excitations greater than 0.187055 Printed all double excitations greater than 0.070783 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 2960 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 12 Start vector guessed from diagonal ... selected element no. 7 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 0.2069067622 5.6302194018 2 0.2291319477 6.2349974647 3 0.7962205531 21.6662633857 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -112.779242111307383 @@ 4 2 -112.757016925765384 @@ 4 3 -112.189928320426901 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.6302 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.1988 % Double Excitation Contribution (+/-): 0.3217 % / 1.4795 % ||T1||/||T2|| : 7.3836 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 12 | | 0.693843 | | 3 2 | 1 1 | 7 | | 0.693864 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 8 2 2 | 4 19 | (-) 1076 | 0.047918 | | 3 1 2 1 | 3 8 1 2 | 9 19 | (-) 1081 | 0.043808 | | 3 1 2 1 | 5 10 1 3 | 11 32 | (-) 1291 | 0.043797 | | 2 1 3 1 | 5 10 1 3 | 16 32 | (-) 1296 | 0.047923 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9855 Printed all single excitations greater than 0.198191 Printed all double excitations greater than 0.026842 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.2350 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7657 % Double Excitation Contribution (+/-): 0.3525 % / 1.8818 % ||T1||/||T2|| : 6.6149 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 12 | | 0.693005 | | 3 2 | 1 1 | 7 | | -0.693005 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 8 2 2 | 4 19 | (-) 1076 | -0.056377 | | 3 1 2 1 | 3 8 1 2 | 9 19 | (-) 1081 | -0.048081 | | 3 1 2 1 | 5 10 1 3 | 11 32 | (-) 1291 | 0.048080 | | 2 1 3 1 | 5 10 1 3 | 16 32 | (-) 1296 | 0.056385 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9856 Printed all single excitations greater than 0.197753 Printed all double excitations greater than 0.029895 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 21.6663 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.9884 % Double Excitation Contribution (+/-): 0.9639 % / 3.0477 % ||T1||/||T2|| : 4.8916 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 | 13 | | 0.683200 | | 3 2 | 2 1 | 8 | | 0.683038 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 11 2 2 | 4 22 | (-) 1124 | 0.070502 | | 3 1 2 1 | 4 8 1 2 | 10 19 | (+) 1082 | 0.049935 | | 2 1 3 1 | 4 10 1 2 | 15 21 | (-) 1119 | 0.071069 | | 4 2 1 2 | 2 2 3 1 | 6 35 | (+) 1334 | -0.049949 | | 4 2 1 2 | 2 2 3 1 | 6 35 | (-) 1334 | 0.070521 | | 3 2 2 2 | 5 2 1 1 | 11 35 | (-) 1339 | 0.071088 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9789 Printed all single excitations greater than 0.195947 Printed all double excitations greater than 0.040058 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 43 Number of t2 amplitudes : 1894 Total number of amplitudes in ccsd : 1937 Iter. 1: Coupled cluster RSTAR energy : -112.9861488735051296 Iter. 1: Coupled cluster CCSD energy : -112.9115597678363940 Iter. 2: Coupled cluster CCSD energy : -112.9363051777721410 Iter. 3: Coupled cluster CCSD energy : -112.9440264761859396 Iter. 4: Coupled cluster CCSD energy : -112.9444122300750450 Iter. 5: Coupled cluster CCSD energy : -112.9441498003691891 Iter. 6: Coupled cluster CCSD energy : -112.9439093956530229 Iter. 7: Coupled cluster CCSD energy : -112.9438209171034799 Iter. 8: Coupled cluster CCSD energy : -112.9438098140372375 Iter. 9: Coupled cluster CCSD energy : -112.9438043683263260 Iter. 10: Coupled cluster CCSD energy : -112.9438063998721020 Iter. 11: Coupled cluster CCSD energy : -112.9438051418689781 Iter. 12: Coupled cluster CCSD energy : -112.9438050043199127 Iter. 13: Coupled cluster CCSD energy : -112.9438049847668140 Iter. 14: Coupled cluster CCSD energy : -112.9438049732737284 Iter. 15: Coupled cluster CCSD energy : -112.9438049594526063 Iter. 16: Coupled cluster CCSD energy : -112.9438049625724290 CCSD energy converged to within 0.10D-07 is -112.943804962572 Final 2-norm of the CC vector function: 2.72641002D-08 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -112.6051781577 Total RSTAR energy: -112.9861488735 Total CCSD energy: -112.9438049626 +--------------------------------------------+ ! Calculating singlet intermediates for CCLR ! +--------------------------------------------+ E-intermediates calculated Fock-intermediate calculated Gamma-intermediate calculated BF-intermediate calculated C-intermediate calculated D-intermediate calculated +--------------------------------------------+ ! Calculating triplet intermediates for CCLR ! +--------------------------------------------+ Triplet D and CD intermediate calculated ******************************************************************* * * *---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------* * * *---------- CALCULATION OF EXCITATION ENERGIES >---------* * * ******************************************************************* +---------------------------+ ! CCSD Excitation Energies ! +---------------------------+ -------------------------- Symmetry class Nr.: 1 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1937 Converging for 3 roots. Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 1 MULTIPLICITY 1 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2022177986 5.5026262108 2 0.3386609306 9.2154326986 3 0.5646717290 15.3654993698 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -112.741587164009061 @@ 1 2 -112.605144032003381 @@ 1 3 -112.379133233592299 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.5026 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.3944 % Double Excitation Contribution : 7.6056 % ||T1||/||T2|| : 3.4854 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 34 | | 0.673876 | | 3 3 | 1 1 | 39 | | -0.673876 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 1 1 1 1 | 34 34 | 595 | -0.143568 | | 3 3 3 3 | 1 1 1 1 | 39 39 | 780 | 0.143568 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9744 Printed all single excitations greater than 0.192244 Printed all double excitations greater than 0.055157 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.2154 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.4210 % Double Excitation Contribution : 8.5790 % ||T1||/||T2|| : 3.2644 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 23 | | 0.379689 | | 1 1 | 3 3 | 25 | | -0.192331 | | 2 2 | 1 1 | 34 | | 0.594436 | | 3 3 | 1 1 | 39 | | 0.594436 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 1 1 1 1 | 34 34 | 595 | -0.127480 | | 3 2 3 2 | 1 1 1 1 | 39 34 | 775 | -0.123575 | | 3 3 3 3 | 1 1 1 1 | 39 39 | 780 | -0.127480 | | 2 3 3 2 | 1 1 1 1 | 12 7 | 1831 | -0.089860 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9714 Printed all single excitations greater than 0.191229 Printed all double excitations greater than 0.058580 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.3655 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 75.5909 % Double Excitation Contribution : 24.4091 % ||T1||/||T2|| : 1.7598 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 23 | | 0.776299 | | 2 2 | 1 1 | 34 | | -0.213330 | | 3 3 | 1 1 | 39 | | -0.213330 | +-----------------------------------------------------------------------------+ | 2 2 1 1 | 1 1 3 3 | 11 11 | 1012 | -0.228160 | | 3 3 1 1 | 1 1 3 3 | 11 11 | 1418 | -0.228160 | | 2 3 3 2 | 1 1 1 1 | 12 7 | 1831 | 0.119455 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9011 Printed all single excitations greater than 0.173886 Printed all double excitations greater than 0.098811 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 3831 Converging for 3 roots. Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 1 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1429223564 3.8891151534 2 0.1742584902 4.7418147287 3 0.4279364843 11.6447440906 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -112.800882606128766 @@ 1 2 -112.769546472371673 @@ 1 3 -112.515868478316165 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.8891 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6485 % Double Excitation Contribution (+/-): 0.7294 % / 0.6222 % ||T1||/||T2|| : 8.5434 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 34 | | 0.693408 | | 3 3 | 1 1 | 39 | | 0.693408 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 39 34 | (+) 775 | -0.065557 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9828 Printed all single excitations greater than 0.198644 Printed all double excitations greater than 0.023251 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 4.7418 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.1820 % Double Excitation Contribution (+/-): 0.1998 % / 1.6182 % ||T1||/||T2|| : 7.3489 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 34 | | -0.693934 | | 3 3 | 1 1 | 39 | | 0.693934 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 39 34 | (-) 775 | 0.095092 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9860 Printed all single excitations greater than 0.198174 Printed all double excitations greater than 0.026966 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 11.6447 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3112 % Double Excitation Contribution (+/-): 0.2569 % / 1.4319 % ||T1||/||T2|| : 7.6298 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 23 | | 0.943786 | | 1 1 | 3 3 | 25 | | -0.286093 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 1 1 2 | 34 12 | (-) 573 | 0.045147 | | 3 1 3 1 | 1 1 1 2 | 39 12 | (-) 753 | 0.045147 | | 2 2 1 1 | 1 1 3 2 | 11 6 | (-) 1007 | 0.033812 | | 3 3 1 1 | 1 1 3 2 | 11 6 | (-) 1413 | 0.033812 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9894 Printed all single excitations greater than 0.198304 Printed all double excitations greater than 0.025991 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1680 Converging for 3 roots. Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 2 MULTIPLICITY 1 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2256018645 6.1389390123 2 0.4199473158 11.4273477587 3 0.4796351986 13.0515376700 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -112.718203098113520 @@ 2 2 -112.523857646753655 @@ 2 3 -112.464169763962374 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.1389 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.2578 % Double Excitation Contribution : 5.7422 % ||T1||/||T2|| : 4.0515 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 11 | | 0.955088 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 4 9 3 1 | 14 9 | 238 | -0.075722 | | 2 1 1 1 | 2 10 1 1 | 2 10 | 254 | 0.078695 | | 1 1 2 1 | 1 9 1 1 | 16 9 | 240 | 0.049696 | | 1 1 2 1 | 10 9 1 1 | 25 9 | 249 | 0.115511 | | 1 1 2 1 | 1 6 1 2 | 16 17 | 464 | -0.056157 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9711 Printed all single excitations greater than 0.194173 Printed all double excitations greater than 0.047926 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.4273 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 62.8471 % Double Excitation Contribution : 37.1529 % ||T1||/||T2|| : 1.3006 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 16 | | -0.277265 | | 2 1 | 1 2 | 6 | | 0.728673 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 10 9 1 1 | 25 9 | 249 | 0.150610 | | 1 1 2 1 | 1 6 1 2 | 16 17 | 464 | 0.431201 | | 1 1 2 1 | 6 6 1 2 | 21 17 | 469 | 0.182585 | | 2 1 3 3 | 4 3 1 1 | 15 20 | 1523 | 0.260213 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9579 Printed all single excitations greater than 0.158552 Printed all double excitations greater than 0.121906 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.0515 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 87.1285 % Double Excitation Contribution : 12.8715 % ||T1||/||T2|| : 2.6018 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 16 | | 0.884441 | | 1 2 | 3 1 | 18 | | -0.231027 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 3 2 3 | 7 25 | 679 | -0.150843 | | 2 1 1 1 | 2 3 3 3 | 12 25 | 684 | -0.089214 | | 1 1 2 1 | 1 6 1 2 | 16 17 | 464 | 0.087546 | | 1 1 2 1 | 6 6 1 2 | 21 17 | 469 | 0.082585 | | 4 3 1 1 | 1 2 2 3 | 3 12 | 1383 | -0.130121 | | 2 3 3 1 | 3 1 1 3 | 14 11 | 1378 | -0.099693 | | 2 1 3 3 | 4 3 1 1 | 15 20 | 1523 | 0.135082 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9622 Printed all single excitations greater than 0.186685 Printed all double excitations greater than 0.071754 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 3332 Converging for 3 roots. Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 2 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1655782087 4.5056122528 2 0.3513451425 9.5605876629 3 0.4301464360 11.7048799364 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -112.778226753907262 @@ 2 2 -112.592459820072634 @@ 2 3 -112.513658526578254 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.5056 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6733 % Double Excitation Contribution (+/-): 0.2210 % / 1.1056 % ||T1||/||T2|| : 8.6243 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 11 | | 0.973086 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 10 1 1 | 2 10 | (+) 254 | 0.027411 | | 2 1 1 1 | 2 10 1 1 | 2 10 | (-) 254 | -0.044855 | | 1 1 2 1 | 1 6 1 2 | 16 17 | (-) 464 | 0.034842 | | 3 1 2 3 | 4 3 1 1 | 10 20 | (-) 1518 | -0.026446 | | 2 1 3 3 | 4 3 1 1 | 15 20 | (-) 1523 | -0.029004 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9759 Printed all single excitations greater than 0.198669 Printed all double excitations greater than 0.023036 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.5606 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.2861 % Double Excitation Contribution (+/-): 0.4467 % / 4.2672 % ||T1||/||T2|| : 4.4960 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 6 | | 0.942861 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 6 1 2 | 5 17 | (-) 453 | 0.049581 | | 1 1 2 1 | 10 9 1 1 | 25 9 | (-) 249 | 0.049991 | | 1 1 2 1 | 6 6 1 2 | 21 17 | (+) 469 | 0.053678 | | 1 1 2 1 | 6 6 1 2 | 21 17 | (-) 469 | -0.113094 | | 3 1 2 3 | 4 3 1 1 | 10 20 | (-) 1518 | -0.062235 | | 2 1 3 3 | 4 3 1 1 | 15 20 | (-) 1523 | -0.108967 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9620 Printed all single excitations greater than 0.195229 Printed all double excitations greater than 0.043423 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 11.7049 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.2348 % Double Excitation Contribution (+/-): 0.6635 % / 5.1017 % ||T1||/||T2|| : 4.0430 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 16 | | 0.927143 | | 1 2 | 3 1 | 18 | | -0.266697 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 3 2 3 | 7 25 | (-) 679 | 0.075597 | | 2 1 1 1 | 2 3 3 3 | 12 25 | (-) 684 | 0.048877 | | 1 1 2 1 | 10 9 1 1 | 25 9 | (-) 249 | -0.073814 | | 1 1 2 1 | 1 6 1 2 | 16 17 | (-) 464 | -0.106789 | | 1 1 2 1 | 6 6 1 2 | 21 17 | (+) 469 | -0.059856 | | 3 1 2 3 | 4 3 1 1 | 10 20 | (-) 1518 | 0.056040 | | 2 1 3 3 | 4 3 1 1 | 15 20 | (-) 1523 | 0.111641 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9874 Printed all single excitations greater than 0.194149 Printed all double excitations greater than 0.048022 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1680 Converging for 3 roots. Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 3 MULTIPLICITY 1 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2256018645 6.1389390123 2 0.4199473158 11.4273477587 3 0.4796351986 13.0515376700 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -112.718203098113520 @@ 3 2 -112.523857646753669 @@ 3 3 -112.464169763962360 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.1389 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.2578 % Double Excitation Contribution : 5.7422 % ||T1||/||T2|| : 4.0515 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 11 | | 0.955088 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 4 9 3 1 | 14 9 | 238 | -0.075722 | | 3 1 1 1 | 2 10 1 1 | 2 10 | 254 | 0.115511 | | 4 1 2 1 | 1 9 1 1 | 16 9 | 240 | 0.049696 | | 1 1 3 1 | 8 9 1 1 | 25 9 | 249 | 0.078695 | | 1 1 3 1 | 4 6 1 2 | 21 17 | 469 | -0.056157 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9711 Printed all single excitations greater than 0.194173 Printed all double excitations greater than 0.047926 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.4273 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 62.8471 % Double Excitation Contribution : 37.1529 % ||T1||/||T2|| : 1.3006 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 18 | | -0.277265 | | 3 1 | 1 2 | 6 | | 0.728673 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 10 1 1 | 2 10 | 254 | 0.150610 | | 4 1 2 1 | 1 6 1 2 | 16 17 | 464 | 0.182585 | | 1 1 3 1 | 4 6 1 2 | 21 17 | 469 | 0.431201 | | 4 2 1 1 | 1 2 2 3 | 3 12 | 1383 | 0.260213 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9579 Printed all single excitations greater than 0.158552 Printed all double excitations greater than 0.121906 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.0515 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 87.1285 % Double Excitation Contribution : 12.8715 % ||T1||/||T2|| : 2.6018 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 18 | | 0.884441 | | 1 3 | 3 1 | 20 | | -0.231027 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 4 6 2 3 | 9 28 | 765 | -0.089214 | | 3 1 1 1 | 4 6 3 3 | 14 28 | 770 | -0.150843 | | 4 1 2 1 | 1 6 1 2 | 16 17 | 464 | 0.082585 | | 1 1 3 1 | 4 6 1 2 | 21 17 | 469 | 0.087546 | | 4 2 1 1 | 1 2 2 3 | 3 12 | 1383 | 0.135082 | | 3 1 2 2 | 4 5 1 1 | 10 20 | 1518 | -0.099693 | | 2 1 3 2 | 4 5 1 1 | 15 20 | 1523 | -0.130121 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9622 Printed all single excitations greater than 0.186685 Printed all double excitations greater than 0.071754 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 3332 Converging for 3 roots. Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 3 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1655782087 4.5056122528 2 0.3513451425 9.5605876629 3 0.4301464360 11.7048799364 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -112.778226753907262 @@ 3 2 -112.592459820072634 @@ 3 3 -112.513658526578240 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.5056 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6733 % Double Excitation Contribution (+/-): 0.2210 % / 1.1056 % ||T1||/||T2|| : 8.6243 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 11 | | 0.973086 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 8 9 1 1 | 25 9 | (-) 249 | -0.044855 | | 1 1 3 1 | 4 6 1 2 | 21 17 | (-) 469 | 0.034842 | | 4 2 1 1 | 1 2 2 3 | 3 12 | (-) 1383 | -0.029004 | | 2 2 3 1 | 3 1 1 3 | 14 11 | (+) 1378 | -0.027411 | | 2 2 3 1 | 3 1 1 3 | 14 11 | (-) 1378 | -0.026446 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9759 Printed all single excitations greater than 0.198669 Printed all double excitations greater than 0.023036 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.5606 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.2861 % Double Excitation Contribution (+/-): 0.4467 % / 4.2672 % ||T1||/||T2|| : 4.4960 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 6 | | 0.942861 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 10 1 1 | 2 10 | (-) 254 | 0.049991 | | 3 1 1 1 | 5 6 1 2 | 5 17 | (-) 453 | 0.049581 | | 4 1 2 1 | 1 6 1 2 | 16 17 | (-) 464 | -0.113094 | | 4 2 1 1 | 1 2 2 3 | 3 12 | (+) 1383 | -0.053678 | | 4 2 1 1 | 1 2 2 3 | 3 12 | (-) 1383 | -0.108967 | | 2 2 3 1 | 3 1 1 3 | 14 11 | (-) 1378 | -0.062235 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9620 Printed all single excitations greater than 0.195229 Printed all double excitations greater than 0.043423 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 11.7049 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.2348 % Double Excitation Contribution (+/-): 0.6635 % / 5.1017 % ||T1||/||T2|| : 4.0430 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 18 | | 0.927143 | | 1 3 | 3 1 | 20 | | -0.266697 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 10 1 1 | 2 10 | (-) 254 | -0.073814 | | 3 1 1 1 | 4 6 2 3 | 9 28 | (-) 765 | 0.048877 | | 3 1 1 1 | 4 6 3 3 | 14 28 | (-) 770 | 0.075597 | | 1 1 3 1 | 4 6 1 2 | 21 17 | (-) 469 | -0.106789 | | 4 2 1 1 | 1 2 2 3 | 3 12 | (+) 1383 | 0.059856 | | 4 2 1 1 | 1 2 2 3 | 3 12 | (-) 1383 | 0.111641 | | 2 2 3 1 | 3 1 1 3 | 14 11 | (-) 1378 | 0.056040 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9874 Printed all single excitations greater than 0.194149 Printed all double excitations greater than 0.048022 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1488 Converging for 3 roots. Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 4 MULTIPLICITY 1 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1988646061 5.4113812027 2 0.2022159572 5.5025761043 3 0.5564331506 15.1413162470 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -112.744940356460546 @@ 4 2 -112.741589005388406 @@ 4 3 -112.387371812015417 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.4114 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.6375 % Double Excitation Contribution : 8.3625 % ||T1||/||T2|| : 3.3103 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 12 | | 0.671005 | | 3 2 | 1 1 | 7 | | -0.671005 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 8 2 2 | 4 19 | 1076 | 0.119450 | | 3 1 2 1 | 3 8 1 2 | 9 19 | 1081 | 0.119450 | | 3 1 2 1 | 5 10 1 3 | 11 32 | 1291 | -0.119450 | | 2 1 3 1 | 5 10 1 3 | 16 32 | 1296 | -0.119450 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9786 Printed all single excitations greater than 0.191455 Printed all double excitations greater than 0.057836 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.5026 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 88.5442 % Double Excitation Contribution : 11.4558 % ||T1||/||T2|| : 2.7801 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 12 | | 0.659686 | | 3 2 | 1 1 | 7 | | 0.659686 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 8 2 2 | 4 19 | 1076 | -0.146746 | | 3 1 2 1 | 3 8 1 2 | 9 19 | 1081 | -0.134348 | | 3 1 2 1 | 5 10 1 3 | 11 32 | 1291 | -0.134348 | | 2 1 3 1 | 5 10 1 3 | 16 32 | 1296 | -0.146746 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9744 Printed all single excitations greater than 0.188196 Printed all double excitations greater than 0.067693 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.1413 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.7341 % Double Excitation Contribution : 99.2659 % ||T1||/||T2|| : 0.0860 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 12 | | 0.023349 | | 3 2 | 1 1 | 7 | | 0.023349 | | 4 1 | 1 3 | 5 | | -0.077507 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 2 2 | 6 6 | 146 | 0.214179 | | 3 2 1 1 | 1 1 3 3 | 11 11 | 291 | -0.943290 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9710 Printed all single excitations greater than 0.017136 Printed all double excitations greater than 0.199265 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 2960 Converging for 3 roots. Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 4 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1742623595 4.7419200168 2 0.1907964252 5.1918348318 3 0.5089858948 13.8502107411 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -112.769542603103773 @@ 4 2 -112.753008537381035 @@ 4 3 -112.434819067764437 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.7419 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.1822 % Double Excitation Contribution (+/-): 0.1998 % / 1.6180 % ||T1||/||T2|| : 7.3493 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 12 | | 0.693934 | | 3 2 | 1 1 | 7 | | 0.693934 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 8 2 2 | 4 19 | (-) 1076 | 0.053431 | | 3 1 2 1 | 3 8 1 2 | 9 19 | (-) 1081 | 0.041650 | | 3 1 2 1 | 5 10 1 3 | 11 32 | (-) 1291 | 0.041650 | | 2 1 3 1 | 5 10 1 3 | 16 32 | (-) 1296 | 0.053431 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9860 Printed all single excitations greater than 0.198174 Printed all double excitations greater than 0.026965 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.1918 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.3961 % Double Excitation Contribution (+/-): 0.1957 % / 2.4083 % ||T1||/||T2|| : 6.1158 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 12 | | 0.691842 | | 3 2 | 1 1 | 7 | | -0.691842 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 8 2 2 | 4 19 | (-) 1076 | -0.068024 | | 3 1 2 1 | 3 8 1 2 | 9 19 | (-) 1081 | -0.049342 | | 3 1 2 1 | 5 10 1 3 | 11 32 | (-) 1291 | 0.049342 | | 2 1 3 1 | 5 10 1 3 | 16 32 | (-) 1296 | 0.068024 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9856 Printed all single excitations greater than 0.197379 Printed all double excitations greater than 0.032274 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.8502 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.5850 % Double Excitation Contribution (+/-): 7.2281 % / 92.1869 % ||T1||/||T2|| : 0.0767 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 12 | | 0.053503 | | 3 2 | 1 1 | 7 | | -0.053503 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 2 2 | 6 6 | (-) 146 | 0.217184 | | 3 2 1 1 | 1 1 2 3 | 6 11 | (+) 286 | -0.253966 | | 3 2 1 1 | 1 1 3 3 | 11 11 | (-) 291 | -0.902147 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9650 Printed all single excitations greater than 0.015298 Printed all double excitations greater than 0.199414 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 43 Number of t2 amplitudes : 1894 Total number of amplitudes in ccsd : 1937 Iter. 1: Coupled cluster RSTAR energy : -112.9438049625724290 Iter. 1: Coupled cluster CC3 energy : -112.9797751018617760 Iter. 2: Coupled cluster CC3 energy : -112.9739644656239932 Iter. 3: Coupled cluster CC3 energy : -112.9759373365565693 Iter. 4: Coupled cluster CC3 energy : -112.9766108190083287 Iter. 5: Coupled cluster CC3 energy : -112.9765892825019904 Iter. 6: Coupled cluster CC3 energy : -112.9766429162645238 Iter. 7: Coupled cluster CC3 energy : -112.9766422593519337 Iter. 8: Coupled cluster CC3 energy : -112.9766443952159420 Iter. 9: Coupled cluster CC3 energy : -112.9766442209214148 Iter. 10: Coupled cluster CC3 energy : -112.9766443038349735 Iter. 11: Coupled cluster CC3 energy : -112.9766443207847999 Iter. 12: Coupled cluster CC3 energy : -112.9766443855312446 Iter. 13: Coupled cluster CC3 energy : -112.9766443886035461 CC3 energy converged to within 0.10D-07 is -112.976644388604 Final 2-norm of the CC vector function: 8.62911591D-08 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -112.6051781577 Total RSTAR energy: -112.9438049626 Total CC3 energy: -112.9766443886 +--------------------------------------------+ ! Calculating singlet intermediates for CCLR ! +--------------------------------------------+ E-intermediates calculated Fock-intermediate calculated Gamma-intermediate calculated BF-intermediate calculated C-intermediate calculated D-intermediate calculated +--------------------------------------------+ ! Calculating triplet intermediates for CCLR ! +--------------------------------------------+ Triplet D and CD intermediate calculated ******************************************************************* * * *---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------* * * *---------- CALCULATION OF EXCITATION ENERGIES >---------* * * ******************************************************************* +--------------------------+ ! CC3 Excitation Energies ! +--------------------------+ -------------------------- Symmetry class Nr.: 1 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1937 Converging for 3 roots. Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 1 MULTIPLICITY 1 CC3 excitation energies with Omega= 0.564672 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2118882707 5.7657731438 2 0.3395805479 9.2404567598 3 0.4951732694 13.4743500839 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -112.764756117895359 @@ 1 2 -112.637063840677897 @@ 1 3 -112.481471119213055 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.7658 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.0911 % Double Excitation Contribution : 10.9089 % ||T1||/||T2|| : 2.8578 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 34 | | 0.661780 | | 3 3 | 1 1 | 39 | | -0.661780 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 1 1 1 1 | 34 34 | 595 | -0.181229 | | 3 3 3 3 | 1 1 1 1 | 39 39 | 780 | 0.181229 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9704 Printed all single excitations greater than 0.188776 Printed all double excitations greater than 0.066057 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.2405 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 79.9999 % Double Excitation Contribution : 20.0001 % ||T1||/||T2|| : 2.0000 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 23 | | 0.387859 | | 1 1 | 3 3 | 25 | | -0.188493 | | 2 2 | 1 1 | 34 | | 0.541516 | | 3 3 | 1 1 | 39 | | 0.541516 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 1 1 1 1 | 34 34 | 595 | -0.201145 | | 3 2 3 2 | 1 1 1 1 | 39 34 | 775 | -0.233925 | | 3 3 3 3 | 1 1 1 1 | 39 39 | 780 | -0.201145 | | 2 3 3 2 | 1 1 1 1 | 12 7 | 1831 | -0.143353 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9637 Printed all single excitations greater than 0.178885 Printed all double excitations greater than 0.089443 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.4744 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 22.8313 % Double Excitation Contribution : 77.1687 % ||T1||/||T2|| : 0.5439 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 23 | | 0.450609 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 1 1 1 1 | 34 34 | 595 | 0.242497 | | 3 3 3 3 | 1 1 1 1 | 39 39 | 780 | 0.242497 | | 2 2 1 1 | 1 1 3 3 | 11 11 | 1012 | -0.186356 | | 3 3 1 1 | 1 1 3 3 | 11 11 | 1418 | -0.186356 | | 2 3 3 2 | 1 1 1 1 | 12 7 | 1831 | 0.699908 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9381 Printed all single excitations greater than 0.095564 Printed all double excitations greater than 0.175691 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= 0.495173 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.212362 5.778662 2 0.338284 9.205164 3 0.500407 13.616758 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= 0.500407 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.212324 5.777643 2 0.338361 9.207270 3 0.500041 13.606809 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= 0.500041 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.212325 5.777663 2 0.338362 9.207287 3 0.500059 13.607290 Converged root to diff. -0.000018 for root 3 in 4 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 3 -112.476585658140863 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.7777 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.3616 % Double Excitation Contribution : 10.6384 % ||T1||/||T2|| : 2.8983 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 34 | | 0.662813 | | 3 3 | 1 1 | 39 | | -0.662813 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 1 1 1 1 | 34 34 | 595 | -0.178113 | | 3 3 3 3 | 1 1 1 1 | 39 39 | 780 | 0.178113 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9706 Printed all single excitations greater than 0.189063 Printed all double excitations greater than 0.065233 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.2073 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 81.4941 % Double Excitation Contribution : 18.5059 % ||T1||/||T2|| : 2.0985 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 23 | | 0.384286 | | 1 1 | 3 3 | 25 | | -0.188202 | | 2 2 | 1 1 | 34 | | 0.549888 | | 3 3 | 1 1 | 39 | | 0.549888 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 1 1 1 1 | 34 34 | 595 | -0.193546 | | 3 2 3 2 | 1 1 1 1 | 39 34 | 775 | -0.217412 | | 3 3 3 3 | 1 1 1 1 | 39 39 | 780 | -0.193546 | | 2 3 3 2 | 1 1 1 1 | 12 7 | 1831 | -0.143047 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9646 Printed all single excitations greater than 0.180548 Printed all double excitations greater than 0.086037 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.6073 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 22.6394 % Double Excitation Contribution : 77.3606 % ||T1||/||T2|| : 0.5410 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 23 | | 0.453789 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 1 1 1 1 | 34 34 | 595 | 0.250139 | | 3 3 3 3 | 1 1 1 1 | 39 39 | 780 | 0.250139 | | 2 2 1 1 | 1 1 3 3 | 11 11 | 1012 | -0.233700 | | 3 3 1 1 | 1 1 3 3 | 11 11 | 1418 | -0.233700 | | 2 3 3 2 | 1 1 1 1 | 12 7 | 1831 | 0.667847 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9414 Printed all single excitations greater than 0.095162 Printed all double excitations greater than 0.175910 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= 0.338362 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.213302 5.804244 2 0.336827 9.165527 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= 0.336827 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.213305 5.804312 2 0.336821 9.165365 Converged root to diff. 0.000006 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -112.639823424891702 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.8043 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.9023 % Double Excitation Contribution : 10.0977 % ||T1||/||T2|| : 2.9838 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 34 | | 0.664872 | | 3 3 | 1 1 | 39 | | -0.664872 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 1 1 1 1 | 34 34 | 595 | -0.171835 | | 3 3 3 3 | 1 1 1 1 | 39 39 | 780 | 0.171835 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9712 Printed all single excitations greater than 0.189634 Printed all double excitations greater than 0.063554 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.1654 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 83.9577 % Double Excitation Contribution : 16.0423 % ||T1||/||T2|| : 2.2877 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 23 | | 0.378361 | | 1 1 | 3 3 | 25 | | -0.187571 | | 2 2 | 1 1 | 34 | | 0.563405 | | 3 3 | 1 1 | 39 | | 0.563405 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 1 1 1 1 | 34 34 | 595 | -0.179811 | | 3 2 3 2 | 1 1 1 1 | 39 34 | 775 | -0.189425 | | 3 3 3 3 | 1 1 1 1 | 39 39 | 780 | -0.179811 | | 2 3 3 2 | 1 1 1 1 | 12 7 | 1831 | -0.140724 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9662 Printed all single excitations greater than 0.183257 Printed all double excitations greater than 0.080106 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.213305 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.213969 5.822405 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.213969 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.213968 5.822379 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 -112.762675899455076 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.8224 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.2244 % Double Excitation Contribution : 9.7756 % ||T1||/||T2|| : 3.0380 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 34 | | 0.666096 | | 3 3 | 1 1 | 39 | | -0.666096 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 1 1 1 1 | 34 34 | 595 | -0.168043 | | 3 3 3 3 | 1 1 1 1 | 39 39 | 780 | 0.168043 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9715 Printed all single excitations greater than 0.189973 Printed all double excitations greater than 0.062532 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 3831 Converging for 3 roots. Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 1 MULTIPLICITY 3 CC3 excitation energies with Omega= 0.427936 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1611142112 4.3841407028 2 0.1893116370 5.1514316890 3 0.4197111350 11.4209209508 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -112.815530177398628 @@ 1 2 -112.787332751632292 @@ 1 3 -112.556933253637013 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.3841 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9087 % Double Excitation Contribution (+/-): 1.3920 % / 0.6992 % ||T1||/||T2|| : 6.8424 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 34 | | 0.690923 | | 3 3 | 1 1 | 39 | | 0.690923 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 39 34 | (+) 775 | -0.099235 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9821 Printed all single excitations greater than 0.197898 Printed all double excitations greater than 0.028922 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.1514 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.1455 % Double Excitation Contribution (+/-): 0.2098 % / 2.6447 % ||T1||/||T2|| : 5.8337 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 34 | | -0.690348 | | 3 3 | 1 1 | 39 | | 0.690348 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 39 34 | (-) 775 | 0.131971 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9852 Printed all single excitations greater than 0.197125 Printed all double excitations greater than 0.033791 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 11.4209 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.6982 % Double Excitation Contribution (+/-): 0.3134 % / 1.9884 % ||T1||/||T2|| : 6.5150 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 23 | | 0.943940 | | 1 1 | 3 3 | 25 | | -0.268565 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 1 1 2 | 34 12 | (-) 573 | 0.052259 | | 3 1 3 1 | 1 1 1 2 | 39 12 | (-) 753 | 0.052259 | | 2 2 1 1 | 1 1 3 2 | 11 6 | (-) 1007 | 0.044128 | | 3 3 1 1 | 1 1 3 2 | 11 6 | (-) 1413 | 0.044128 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9862 Printed all single excitations greater than 0.197685 Printed all double excitations greater than 0.030343 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= 0.419711 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.161077 4.383119 2 0.189312 5.151447 3 0.419786 11.422960 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 -112.556858303838339 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.3831 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9182 % Double Excitation Contribution (+/-): 1.3828 % / 0.6990 % ||T1||/||T2|| : 6.8582 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 34 | | 0.690957 | | 3 3 | 1 1 | 39 | | 0.690957 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 39 34 | (+) 775 | -0.098828 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9821 Printed all single excitations greater than 0.197907 Printed all double excitations greater than 0.028857 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.1514 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.1573 % Double Excitation Contribution (+/-): 0.2096 % / 2.6331 % ||T1||/||T2|| : 5.8462 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 34 | | -0.690392 | | 3 3 | 1 1 | 39 | | 0.690392 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 39 34 | (-) 775 | 0.131585 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9852 Printed all single excitations greater than 0.197137 Printed all double excitations greater than 0.033721 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 11.4230 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7003 % Double Excitation Contribution (+/-): 0.3130 % / 1.9868 % ||T1||/||T2|| : 6.5179 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 23 | | 0.943956 | | 1 1 | 3 3 | 25 | | -0.268576 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 1 1 2 | 34 12 | (-) 573 | 0.052220 | | 3 1 3 1 | 1 1 1 2 | 39 12 | (-) 753 | 0.052220 | | 2 2 1 1 | 1 1 3 2 | 11 6 | (-) 1007 | 0.044104 | | 3 3 1 1 | 1 1 3 2 | 11 6 | (-) 1413 | 0.044104 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9862 Printed all single excitations greater than 0.197687 Printed all double excitations greater than 0.030330 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= 0.189312 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.160311 4.362297 2 0.189400 5.153832 Converged root to diff. -0.000088 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -112.787244528895187 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.3623 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.1227 % Double Excitation Contribution (+/-): 1.1820 % / 0.6953 % ||T1||/||T2|| : 7.2297 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 34 | | 0.691709 | | 3 3 | 1 1 | 39 | | 0.691709 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 39 34 | (+) 775 | -0.089249 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9823 Printed all single excitations greater than 0.198114 Printed all double excitations greater than 0.027403 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.1538 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.4232 % Double Excitation Contribution (+/-): 0.2084 % / 2.3684 % ||T1||/||T2|| : 6.1488 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 34 | | -0.691387 | | 3 3 | 1 1 | 39 | | 0.691387 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 39 34 | (-) 775 | 0.122314 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9854 Printed all single excitations greater than 0.197406 Printed all double excitations greater than 0.032105 Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.160311 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.160231 4.360116 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 -112.816413079302365 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.3601 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.1414 % Double Excitation Contribution (+/-): 1.1634 % / 0.6952 % ||T1||/||T2|| : 7.2666 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 34 | | 0.691776 | | 3 3 | 1 1 | 39 | | 0.691776 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 39 34 | (+) 775 | -0.088308 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9823 Printed all single excitations greater than 0.198133 Printed all double excitations greater than 0.027266 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1680 Converging for 3 roots. Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 2 MULTIPLICITY 1 CC3 excitation energies with Omega= 0.479635 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2261007880 6.1525154122 2 0.3803350966 10.3494444415 3 0.4723331057 12.8528376142 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -112.750543600611891 @@ 2 2 -112.596309292026916 @@ 2 3 -112.504311282907935 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.1525 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.8754 % Double Excitation Contribution : 8.1246 % ||T1||/||T2|| : 3.3628 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 11 | | 0.946269 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 4 9 3 1 | 14 9 | 238 | -0.083965 | | 2 1 1 1 | 2 10 1 1 | 2 10 | 254 | 0.110126 | | 1 1 2 1 | 10 9 1 1 | 25 9 | 249 | 0.151503 | | 1 1 2 1 | 1 6 1 2 | 16 17 | 464 | -0.067666 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9706 Printed all single excitations greater than 0.191703 Printed all double excitations greater than 0.057007 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.3494 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 38.8625 % Double Excitation Contribution : 61.1375 % ||T1||/||T2|| : 0.7973 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 6 | | 0.603224 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 1 6 1 2 | 16 17 | 464 | 0.569707 | | 1 1 2 1 | 6 6 1 2 | 21 17 | 469 | 0.275559 | | 2 1 3 3 | 4 3 1 1 | 15 20 | 1523 | 0.366235 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9479 Printed all single excitations greater than 0.124680 Printed all double excitations greater than 0.156381 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.8528 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 50.1118 % Double Excitation Contribution : 49.8882 % ||T1||/||T2|| : 1.0022 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 16 | | 0.664544 | | 1 2 | 3 1 | 18 | | -0.166112 | | 2 1 | 1 2 | 6 | | -0.168627 | +-----------------------------------------------------------------------------+ | 4 3 1 1 | 1 2 2 3 | 3 12 | 1383 | -0.498425 | | 2 3 3 1 | 3 1 1 3 | 14 11 | 1378 | -0.194815 | | 2 1 3 3 | 4 3 1 1 | 15 20 | 1523 | 0.345443 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9505 Printed all single excitations greater than 0.141579 Printed all double excitations greater than 0.141263 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= 0.472333 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.226150 6.153865 2 0.380586 10.356272 3 0.472492 12.857150 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= 0.472492 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.226149 6.153832 2 0.380580 10.356103 3 0.472489 12.857068 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 -112.504155828833561 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.1538 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.8965 % Double Excitation Contribution : 8.1035 % ||T1||/||T2|| : 3.3676 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 11 | | 0.946369 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 4 9 3 1 | 14 9 | 238 | -0.083932 | | 2 1 1 1 | 2 10 1 1 | 2 10 | 254 | 0.109882 | | 1 1 2 1 | 10 9 1 1 | 25 9 | 249 | 0.151261 | | 1 1 2 1 | 1 6 1 2 | 16 17 | 464 | -0.067439 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9706 Printed all single excitations greater than 0.191725 Printed all double excitations greater than 0.056933 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.3561 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 38.9438 % Double Excitation Contribution : 61.0562 % ||T1||/||T2|| : 0.7986 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 6 | | 0.603781 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 1 6 1 2 | 16 17 | 464 | 0.569164 | | 1 1 2 1 | 6 6 1 2 | 21 17 | 469 | 0.274929 | | 2 1 3 3 | 4 3 1 1 | 15 20 | 1523 | 0.366207 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9477 Printed all single excitations greater than 0.124810 Printed all double excitations greater than 0.156277 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.8571 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 50.5284 % Double Excitation Contribution : 49.4716 % ||T1||/||T2|| : 1.0106 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 16 | | 0.668036 | | 1 2 | 3 1 | 18 | | -0.167056 | | 2 1 | 1 2 | 6 | | -0.166259 | +-----------------------------------------------------------------------------+ | 4 3 1 1 | 1 2 2 3 | 3 12 | 1383 | -0.495781 | | 2 3 3 1 | 3 1 1 3 | 14 11 | 1378 | -0.194502 | | 2 1 3 3 | 4 3 1 1 | 15 20 | 1523 | 0.343328 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9504 Printed all single excitations greater than 0.142167 Printed all double excitations greater than 0.140672 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= 0.380580 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.226761 6.170490 2 0.383500 10.435561 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= 0.383500 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.226742 6.169971 2 0.383412 10.433171 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 -112.593232415179912 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.1700 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.1250 % Double Excitation Contribution : 7.8750 % ||T1||/||T2|| : 3.4203 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 11 | | 0.947435 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 4 9 3 1 | 14 9 | 238 | -0.083625 | | 2 1 1 1 | 2 10 1 1 | 2 10 | 254 | 0.107142 | | 1 1 2 1 | 10 9 1 1 | 25 9 | 249 | 0.148510 | | 1 1 2 1 | 1 6 1 2 | 16 17 | 464 | -0.065136 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9708 Printed all single excitations greater than 0.191964 Printed all double excitations greater than 0.056125 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.4332 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 39.8198 % Double Excitation Contribution : 60.1802 % ||T1||/||T2|| : 0.8134 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 6 | | 0.609635 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 1 6 1 2 | 16 17 | 464 | 0.563454 | | 1 1 2 1 | 6 6 1 2 | 21 17 | 469 | 0.267314 | | 2 1 3 3 | 4 3 1 1 | 15 20 | 1523 | 0.366047 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9458 Printed all single excitations greater than 0.126206 Printed all double excitations greater than 0.155152 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.226742 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.227739 6.197094 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.227739 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.227733 6.196931 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 -112.748911339973503 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.1969 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.4414 % Double Excitation Contribution : 7.5586 % ||T1||/||T2|| : 3.4971 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 11 | | 0.948871 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 4 9 3 1 | 14 9 | 238 | -0.083119 | | 2 1 1 1 | 2 10 1 1 | 2 10 | 254 | 0.103290 | | 1 1 2 1 | 10 9 1 1 | 25 9 | 249 | 0.144555 | | 1 1 2 1 | 1 6 1 2 | 16 17 | 464 | -0.061942 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9709 Printed all single excitations greater than 0.192293 Printed all double excitations greater than 0.054986 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 3332 Converging for 3 roots. Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 2 MULTIPLICITY 3 CC3 excitation energies with Omega= 0.430146 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1646141727 4.4793795001 2 0.3352274704 9.1220034955 3 0.3885805940 10.5738158391 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -112.812030215891198 @@ 2 2 -112.641416918177995 @@ 2 3 -112.588063794632660 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.4794 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0116 % Double Excitation Contribution (+/-): 0.3410 % / 1.6474 % ||T1||/||T2|| : 7.0208 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 11 | | 0.965976 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 10 1 1 | 2 10 | (+) 254 | 0.039899 | | 2 1 1 1 | 2 10 1 1 | 2 10 | (-) 254 | -0.060964 | | 1 1 2 1 | 1 6 1 2 | 16 17 | (-) 464 | 0.042089 | | 3 1 2 3 | 4 3 1 1 | 10 20 | (-) 1518 | -0.036821 | | 2 1 3 3 | 4 3 1 1 | 15 20 | (-) 1523 | -0.046861 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9715 Printed all single excitations greater than 0.198002 Printed all double excitations greater than 0.028202 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.1220 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 84.0877 % Double Excitation Contribution (+/-): 2.3219 % / 13.5904 % ||T1||/||T2|| : 2.2988 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 6 | | 0.870148 | | 2 1 | 1 3 | 11 | | -0.233032 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 10 9 1 1 | 25 9 | (-) 249 | 0.090576 | | 1 1 2 1 | 6 6 1 2 | 21 17 | (+) 469 | 0.140633 | | 1 1 2 1 | 6 6 1 2 | 21 17 | (-) 469 | -0.208749 | | 3 1 2 3 | 4 3 1 1 | 10 20 | (-) 1518 | -0.100624 | | 2 1 3 3 | 4 3 1 1 | 15 20 | (-) 1523 | -0.238765 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9748 Printed all single excitations greater than 0.183399 Printed all double excitations greater than 0.079780 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.5738 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 40.5068 % Double Excitation Contribution (+/-): 9.2207 % / 50.2725 % ||T1||/||T2|| : 0.8251 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 16 | | -0.230055 | | 2 1 | 1 2 | 6 | | -0.571646 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 1 6 1 2 | 16 17 | (-) 464 | 0.454667 | | 1 1 2 1 | 6 6 1 2 | 21 17 | (+) 469 | 0.269650 | | 3 1 2 3 | 4 3 1 1 | 10 20 | (-) 1518 | -0.158569 | | 2 1 3 3 | 4 3 1 1 | 15 20 | (-) 1523 | -0.461602 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9473 Printed all single excitations greater than 0.127290 Printed all double excitations greater than 0.154264 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= 0.388581 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.165001 4.489905 2 0.336088 9.145432 3 0.389960 10.611350 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= 0.389960 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.164990 4.489608 2 0.336064 9.144780 3 0.389920 10.610263 Converged root to diff. 0.000040 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 3 -112.586724379884913 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.4896 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0313 % Double Excitation Contribution (+/-): 0.3375 % / 1.6312 % ||T1||/||T2|| : 7.0565 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 11 | | 0.966233 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 10 1 1 | 2 10 | (+) 254 | 0.039504 | | 2 1 1 1 | 2 10 1 1 | 2 10 | (-) 254 | -0.060529 | | 1 1 2 1 | 1 6 1 2 | 16 17 | (-) 464 | 0.041720 | | 3 1 2 3 | 4 3 1 1 | 10 20 | (-) 1518 | -0.036637 | | 2 1 3 3 | 4 3 1 1 | 15 20 | (-) 1523 | -0.046487 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9716 Printed all single excitations greater than 0.198021 Printed all double excitations greater than 0.028062 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.1448 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 84.5043 % Double Excitation Contribution (+/-): 2.2132 % / 13.2826 % ||T1||/||T2|| : 2.3352 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 6 | | 0.873639 | | 2 1 | 1 3 | 11 | | -0.228094 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 10 9 1 1 | 25 9 | (-) 249 | 0.089200 | | 1 1 2 1 | 6 6 1 2 | 21 17 | (+) 469 | 0.137022 | | 1 1 2 1 | 6 6 1 2 | 21 17 | (-) 469 | -0.205396 | | 3 1 2 3 | 4 3 1 1 | 10 20 | (-) 1518 | -0.100317 | | 2 1 3 3 | 4 3 1 1 | 15 20 | (-) 1523 | -0.236077 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9747 Printed all single excitations greater than 0.183852 Printed all double excitations greater than 0.078729 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.6103 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 40.3531 % Double Excitation Contribution (+/-): 9.3191 % / 50.3278 % ||T1||/||T2|| : 0.8225 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 16 | | -0.237444 | | 2 1 | 1 2 | 6 | | -0.566971 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 1 6 1 2 | 16 17 | (-) 464 | 0.452616 | | 1 1 2 1 | 6 6 1 2 | 21 17 | (+) 469 | 0.271190 | | 3 1 2 3 | 4 3 1 1 | 10 20 | (-) 1518 | -0.161231 | | 2 1 3 3 | 4 3 1 1 | 15 20 | (-) 1523 | -0.463832 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9473 Printed all single excitations greater than 0.127048 Printed all double excitations greater than 0.154463 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= 0.336064 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.165469 4.502648 2 0.337107 9.173159 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= 0.337107 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.165463 4.502484 2 0.337092 9.172726 Converged root to diff. 0.000016 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -112.639552886957702 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.5025 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0547 % Double Excitation Contribution (+/-): 0.3334 % / 1.6118 % ||T1||/||T2|| : 7.0998 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 11 | | 0.966543 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 10 1 1 | 2 10 | (+) 254 | 0.039028 | | 2 1 1 1 | 2 10 1 1 | 2 10 | (-) 254 | -0.059984 | | 1 1 2 1 | 1 6 1 2 | 16 17 | (-) 464 | 0.041300 | | 3 1 2 3 | 4 3 1 1 | 10 20 | (-) 1518 | -0.036408 | | 2 1 3 3 | 4 3 1 1 | 15 20 | (-) 1523 | -0.046056 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9718 Printed all single excitations greater than 0.198045 Printed all double excitations greater than 0.027895 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.1727 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 84.9952 % Double Excitation Contribution (+/-): 2.0872 % / 12.9176 % ||T1||/||T2|| : 2.3800 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 6 | | 0.877677 | | 2 1 | 1 3 | 11 | | -0.222284 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 10 9 1 1 | 25 9 | (-) 249 | 0.087575 | | 1 1 2 1 | 6 6 1 2 | 21 17 | (+) 469 | 0.132719 | | 1 1 2 1 | 6 6 1 2 | 21 17 | (-) 469 | -0.201490 | | 3 1 2 3 | 4 3 1 1 | 10 20 | (-) 1518 | -0.099886 | | 2 1 3 3 | 4 3 1 1 | 15 20 | (-) 1523 | -0.232762 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9746 Printed all single excitations greater than 0.184386 Printed all double excitations greater than 0.077472 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.165463 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.166842 4.539999 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.166842 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.166835 4.539823 Converged root to diff. 0.000006 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 1 -112.809808967138906 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.5398 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.1228 % Double Excitation Contribution (+/-): 0.3222 % / 1.5550 % ||T1||/||T2|| : 7.2299 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 11 | | 0.967396 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 10 1 1 | 2 10 | (+) 254 | 0.037727 | | 2 1 1 1 | 2 10 1 1 | 2 10 | (-) 254 | -0.058471 | | 1 1 2 1 | 1 6 1 2 | 16 17 | (-) 464 | 0.039994 | | 3 1 2 3 | 4 3 1 1 | 10 20 | (-) 1518 | -0.035687 | | 2 1 3 3 | 4 3 1 1 | 15 20 | (-) 1523 | -0.044675 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9724 Printed all single excitations greater than 0.198114 Printed all double excitations greater than 0.027402 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1680 Converging for 3 roots. Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 3 MULTIPLICITY 1 CC3 excitation energies with Omega= 0.479635 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2261007880 6.1525154122 2 0.3803350966 10.3494444415 3 0.4723331057 12.8528376142 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -112.750543600611891 @@ 3 2 -112.596309292026930 @@ 3 3 -112.504311282907935 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.1525 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.8754 % Double Excitation Contribution : 8.1246 % ||T1||/||T2|| : 3.3628 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 11 | | 0.946269 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 4 9 3 1 | 14 9 | 238 | -0.083965 | | 3 1 1 1 | 2 10 1 1 | 2 10 | 254 | 0.151503 | | 1 1 3 1 | 8 9 1 1 | 25 9 | 249 | 0.110126 | | 1 1 3 1 | 4 6 1 2 | 21 17 | 469 | -0.067666 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9706 Printed all single excitations greater than 0.191703 Printed all double excitations greater than 0.057007 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.3494 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 38.8625 % Double Excitation Contribution : 61.1375 % ||T1||/||T2|| : 0.7973 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 6 | | 0.603224 | +-----------------------------------------------------------------------------+ | 4 1 2 1 | 1 6 1 2 | 16 17 | 464 | 0.275559 | | 1 1 3 1 | 4 6 1 2 | 21 17 | 469 | 0.569707 | | 4 2 1 1 | 1 2 2 3 | 3 12 | 1383 | 0.366235 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9479 Printed all single excitations greater than 0.124680 Printed all double excitations greater than 0.156381 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.8528 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 50.1118 % Double Excitation Contribution : 49.8882 % ||T1||/||T2|| : 1.0022 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 18 | | 0.664544 | | 1 3 | 3 1 | 20 | | -0.166112 | | 3 1 | 1 2 | 6 | | -0.168627 | +-----------------------------------------------------------------------------+ | 4 2 1 1 | 1 2 2 3 | 3 12 | 1383 | 0.345443 | | 3 1 2 2 | 4 5 1 1 | 10 20 | 1518 | -0.194815 | | 2 1 3 2 | 4 5 1 1 | 15 20 | 1523 | -0.498425 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9505 Printed all single excitations greater than 0.141579 Printed all double excitations greater than 0.141263 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= 0.472333 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.226150 6.153865 2 0.380586 10.356272 3 0.472492 12.857150 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= 0.472492 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.226149 6.153832 2 0.380580 10.356103 3 0.472489 12.857068 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 -112.504155828833561 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.1538 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.8965 % Double Excitation Contribution : 8.1035 % ||T1||/||T2|| : 3.3676 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 11 | | 0.946369 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 4 9 3 1 | 14 9 | 238 | -0.083932 | | 3 1 1 1 | 2 10 1 1 | 2 10 | 254 | 0.151261 | | 1 1 3 1 | 8 9 1 1 | 25 9 | 249 | 0.109882 | | 1 1 3 1 | 4 6 1 2 | 21 17 | 469 | -0.067439 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9706 Printed all single excitations greater than 0.191725 Printed all double excitations greater than 0.056933 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.3561 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 38.9438 % Double Excitation Contribution : 61.0562 % ||T1||/||T2|| : 0.7986 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 6 | | 0.603781 | +-----------------------------------------------------------------------------+ | 4 1 2 1 | 1 6 1 2 | 16 17 | 464 | 0.274929 | | 1 1 3 1 | 4 6 1 2 | 21 17 | 469 | 0.569164 | | 4 2 1 1 | 1 2 2 3 | 3 12 | 1383 | 0.366207 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9477 Printed all single excitations greater than 0.124810 Printed all double excitations greater than 0.156277 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.8571 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 50.5284 % Double Excitation Contribution : 49.4716 % ||T1||/||T2|| : 1.0106 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 18 | | 0.668036 | | 1 3 | 3 1 | 20 | | -0.167056 | | 3 1 | 1 2 | 6 | | -0.166259 | +-----------------------------------------------------------------------------+ | 4 2 1 1 | 1 2 2 3 | 3 12 | 1383 | 0.343328 | | 3 1 2 2 | 4 5 1 1 | 10 20 | 1518 | -0.194502 | | 2 1 3 2 | 4 5 1 1 | 15 20 | 1523 | -0.495781 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9504 Printed all single excitations greater than 0.142167 Printed all double excitations greater than 0.140672 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= 0.380580 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.226761 6.170490 2 0.383500 10.435561 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= 0.383500 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.226742 6.169971 2 0.383412 10.433171 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 -112.593232415179912 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.1700 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.1250 % Double Excitation Contribution : 7.8750 % ||T1||/||T2|| : 3.4203 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 11 | | 0.947435 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 4 9 3 1 | 14 9 | 238 | -0.083625 | | 3 1 1 1 | 2 10 1 1 | 2 10 | 254 | 0.148510 | | 1 1 3 1 | 8 9 1 1 | 25 9 | 249 | 0.107142 | | 1 1 3 1 | 4 6 1 2 | 21 17 | 469 | -0.065136 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9708 Printed all single excitations greater than 0.191964 Printed all double excitations greater than 0.056125 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.4332 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 39.8198 % Double Excitation Contribution : 60.1802 % ||T1||/||T2|| : 0.8134 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 6 | | 0.609635 | +-----------------------------------------------------------------------------+ | 4 1 2 1 | 1 6 1 2 | 16 17 | 464 | 0.267314 | | 1 1 3 1 | 4 6 1 2 | 21 17 | 469 | 0.563454 | | 4 2 1 1 | 1 2 2 3 | 3 12 | 1383 | 0.366047 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9458 Printed all single excitations greater than 0.126206 Printed all double excitations greater than 0.155152 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.226742 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.227739 6.197094 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.227739 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.227733 6.196931 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 -112.748911339973503 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.1969 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.4414 % Double Excitation Contribution : 7.5586 % ||T1||/||T2|| : 3.4971 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 11 | | 0.948871 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 4 9 3 1 | 14 9 | 238 | -0.083119 | | 3 1 1 1 | 2 10 1 1 | 2 10 | 254 | 0.144555 | | 1 1 3 1 | 8 9 1 1 | 25 9 | 249 | 0.103290 | | 1 1 3 1 | 4 6 1 2 | 21 17 | 469 | -0.061942 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9709 Printed all single excitations greater than 0.192293 Printed all double excitations greater than 0.054986 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 3332 Converging for 3 roots. Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 3 MULTIPLICITY 3 CC3 excitation energies with Omega= 0.430146 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1646141727 4.4793795001 2 0.3352274704 9.1220034955 3 0.3885805940 10.5738158391 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -112.812030215891198 @@ 3 2 -112.641416918178010 @@ 3 3 -112.588063794632660 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.4794 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0116 % Double Excitation Contribution (+/-): 0.3410 % / 1.6474 % ||T1||/||T2|| : 7.0208 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 11 | | 0.965976 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 8 9 1 1 | 25 9 | (-) 249 | -0.060964 | | 1 1 3 1 | 4 6 1 2 | 21 17 | (-) 469 | 0.042089 | | 4 2 1 1 | 1 2 2 3 | 3 12 | (-) 1383 | -0.046861 | | 2 2 3 1 | 3 1 1 3 | 14 11 | (+) 1378 | -0.039899 | | 2 2 3 1 | 3 1 1 3 | 14 11 | (-) 1378 | -0.036821 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9715 Printed all single excitations greater than 0.198002 Printed all double excitations greater than 0.028202 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.1220 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 84.0877 % Double Excitation Contribution (+/-): 2.3219 % / 13.5904 % ||T1||/||T2|| : 2.2988 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 6 | | 0.870148 | | 3 1 | 1 3 | 11 | | -0.233032 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 10 1 1 | 2 10 | (-) 254 | 0.090576 | | 4 1 2 1 | 1 6 1 2 | 16 17 | (-) 464 | -0.208749 | | 4 2 1 1 | 1 2 2 3 | 3 12 | (+) 1383 | -0.140633 | | 4 2 1 1 | 1 2 2 3 | 3 12 | (-) 1383 | -0.238765 | | 2 2 3 1 | 3 1 1 3 | 14 11 | (-) 1378 | -0.100624 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9748 Printed all single excitations greater than 0.183399 Printed all double excitations greater than 0.079780 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.5738 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 40.5068 % Double Excitation Contribution (+/-): 9.2207 % / 50.2725 % ||T1||/||T2|| : 0.8251 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 18 | | -0.230055 | | 3 1 | 1 2 | 6 | | -0.571646 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 4 6 1 2 | 21 17 | (-) 469 | 0.454667 | | 4 2 1 1 | 1 2 2 3 | 3 12 | (+) 1383 | -0.269650 | | 4 2 1 1 | 1 2 2 3 | 3 12 | (-) 1383 | -0.461602 | | 2 2 3 1 | 3 1 1 3 | 14 11 | (-) 1378 | -0.158569 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9473 Printed all single excitations greater than 0.127290 Printed all double excitations greater than 0.154264 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= 0.388581 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.165001 4.489905 2 0.336088 9.145432 3 0.389960 10.611350 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= 0.389960 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.164990 4.489608 2 0.336064 9.144780 3 0.389920 10.610263 Converged root to diff. 0.000040 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 3 -112.586724379884913 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.4896 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0313 % Double Excitation Contribution (+/-): 0.3375 % / 1.6312 % ||T1||/||T2|| : 7.0565 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 11 | | 0.966233 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 8 9 1 1 | 25 9 | (-) 249 | -0.060529 | | 1 1 3 1 | 4 6 1 2 | 21 17 | (-) 469 | 0.041720 | | 4 2 1 1 | 1 2 2 3 | 3 12 | (-) 1383 | -0.046487 | | 2 2 3 1 | 3 1 1 3 | 14 11 | (+) 1378 | -0.039504 | | 2 2 3 1 | 3 1 1 3 | 14 11 | (-) 1378 | -0.036637 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9716 Printed all single excitations greater than 0.198021 Printed all double excitations greater than 0.028062 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.1448 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 84.5043 % Double Excitation Contribution (+/-): 2.2132 % / 13.2826 % ||T1||/||T2|| : 2.3352 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 6 | | 0.873639 | | 3 1 | 1 3 | 11 | | -0.228094 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 10 1 1 | 2 10 | (-) 254 | 0.089200 | | 4 1 2 1 | 1 6 1 2 | 16 17 | (-) 464 | -0.205396 | | 4 2 1 1 | 1 2 2 3 | 3 12 | (+) 1383 | -0.137022 | | 4 2 1 1 | 1 2 2 3 | 3 12 | (-) 1383 | -0.236077 | | 2 2 3 1 | 3 1 1 3 | 14 11 | (-) 1378 | -0.100317 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9747 Printed all single excitations greater than 0.183852 Printed all double excitations greater than 0.078729 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.6103 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 40.3531 % Double Excitation Contribution (+/-): 9.3191 % / 50.3278 % ||T1||/||T2|| : 0.8225 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 18 | | -0.237444 | | 3 1 | 1 2 | 6 | | -0.566971 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 4 6 1 2 | 21 17 | (-) 469 | 0.452616 | | 4 2 1 1 | 1 2 2 3 | 3 12 | (+) 1383 | -0.271190 | | 4 2 1 1 | 1 2 2 3 | 3 12 | (-) 1383 | -0.463832 | | 2 2 3 1 | 3 1 1 3 | 14 11 | (-) 1378 | -0.161231 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9473 Printed all single excitations greater than 0.127048 Printed all double excitations greater than 0.154463 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= 0.336064 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.165469 4.502648 2 0.337107 9.173159 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= 0.337107 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.165463 4.502484 2 0.337092 9.172726 Converged root to diff. 0.000016 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -112.639552886957716 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.5025 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0547 % Double Excitation Contribution (+/-): 0.3334 % / 1.6118 % ||T1||/||T2|| : 7.0998 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 11 | | 0.966543 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 8 9 1 1 | 25 9 | (-) 249 | -0.059984 | | 1 1 3 1 | 4 6 1 2 | 21 17 | (-) 469 | 0.041300 | | 4 2 1 1 | 1 2 2 3 | 3 12 | (-) 1383 | -0.046056 | | 2 2 3 1 | 3 1 1 3 | 14 11 | (+) 1378 | -0.039028 | | 2 2 3 1 | 3 1 1 3 | 14 11 | (-) 1378 | -0.036408 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9718 Printed all single excitations greater than 0.198045 Printed all double excitations greater than 0.027895 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.1727 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 84.9952 % Double Excitation Contribution (+/-): 2.0872 % / 12.9176 % ||T1||/||T2|| : 2.3800 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 6 | | 0.877677 | | 3 1 | 1 3 | 11 | | -0.222284 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 10 1 1 | 2 10 | (-) 254 | 0.087575 | | 4 1 2 1 | 1 6 1 2 | 16 17 | (-) 464 | -0.201490 | | 4 2 1 1 | 1 2 2 3 | 3 12 | (+) 1383 | -0.132719 | | 4 2 1 1 | 1 2 2 3 | 3 12 | (-) 1383 | -0.232762 | | 2 2 3 1 | 3 1 1 3 | 14 11 | (-) 1378 | -0.099886 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9746 Printed all single excitations greater than 0.184386 Printed all double excitations greater than 0.077472 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.165463 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.166842 4.539999 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.166842 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.166835 4.539823 Converged root to diff. 0.000006 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 1 -112.809808967138920 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.5398 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.1228 % Double Excitation Contribution (+/-): 0.3222 % / 1.5550 % ||T1||/||T2|| : 7.2299 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 11 | | 0.967396 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 8 9 1 1 | 25 9 | (-) 249 | -0.058471 | | 1 1 3 1 | 4 6 1 2 | 21 17 | (-) 469 | 0.039994 | | 4 2 1 1 | 1 2 2 3 | 3 12 | (-) 1383 | -0.044675 | | 2 2 3 1 | 3 1 1 3 | 14 11 | (+) 1378 | -0.037727 | | 2 2 3 1 | 3 1 1 3 | 14 11 | (-) 1378 | -0.035687 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9724 Printed all single excitations greater than 0.198114 Printed all double excitations greater than 0.027402 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1488 Converging for 3 roots. Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 4 MULTIPLICITY 1 CC3 excitation energies with Omega= 0.556433 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2094531157 5.6995092042 2 0.2119433913 5.7672730515 3 0.4770876097 12.9822142491 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -112.767191272944402 @@ 4 2 -112.764700997301489 @@ 4 3 -112.499556778912989 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.6995 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 86.4953 % Double Excitation Contribution : 13.5047 % ||T1||/||T2|| : 2.5308 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 12 | | 0.651922 | | 3 2 | 1 1 | 7 | | -0.651922 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 8 2 2 | 4 19 | 1076 | 0.159988 | | 3 1 2 1 | 3 8 1 2 | 9 19 | 1081 | 0.159988 | | 3 1 2 1 | 5 10 1 3 | 11 32 | 1291 | -0.159988 | | 2 1 3 1 | 5 10 1 3 | 16 32 | 1296 | -0.159988 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9759 Printed all single excitations greater than 0.186006 Printed all double excitations greater than 0.073498 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.7673 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 83.4293 % Double Excitation Contribution : 16.5707 % ||T1||/||T2|| : 2.2438 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 12 | | 0.640409 | | 3 2 | 1 1 | 7 | | 0.640409 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 8 2 2 | 4 19 | 1076 | -0.181628 | | 3 1 2 1 | 3 8 1 2 | 9 19 | 1081 | -0.168214 | | 3 1 2 1 | 5 10 1 3 | 11 32 | 1291 | -0.168214 | | 2 1 3 1 | 5 10 1 3 | 16 32 | 1296 | -0.181628 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9710 Printed all single excitations greater than 0.182679 Printed all double excitations greater than 0.081414 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.9822 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.6727 % Double Excitation Contribution : 99.3273 % ||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 | 12 | | 0.036535 | | 3 2 | 1 1 | 7 | | 0.036535 | | 4 1 | 1 2 | 3 | | 0.016992 | | 4 1 | 1 3 | 5 | | -0.061093 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 2 2 | 6 6 | 146 | 0.204155 | | 3 2 1 1 | 1 1 3 3 | 11 11 | 291 | -0.949979 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9751 Printed all single excitations greater than 0.016403 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= 0.477088 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.209777 5.708326 2 0.212478 5.781834 3 0.480527 13.075796 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= 0.480527 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.209759 5.707834 2 0.212453 5.781138 3 0.480383 13.071896 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= 0.480383 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.209760 5.707863 2 0.212454 5.781173 3 0.480389 13.072059 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 -112.496255044753724 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 : 86.9996 % Double Excitation Contribution : 13.0004 % ||T1||/||T2|| : 2.5869 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 12 | | 0.653851 | | 3 2 | 1 1 | 7 | | -0.653851 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 8 2 2 | 4 19 | 1076 | 0.156291 | | 3 1 2 1 | 3 8 1 2 | 9 19 | 1081 | 0.156291 | | 3 1 2 1 | 5 10 1 3 | 11 32 | 1291 | -0.156291 | | 2 1 3 1 | 5 10 1 3 | 16 32 | 1296 | -0.156291 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9761 Printed all single excitations greater than 0.186547 Printed all double excitations greater than 0.072112 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.7812 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 83.9229 % Double Excitation Contribution : 16.0771 % ||T1||/||T2|| : 2.2847 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 12 | | 0.642334 | | 3 2 | 1 1 | 7 | | 0.642334 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 8 2 2 | 4 19 | 1076 | -0.178377 | | 3 1 2 1 | 3 8 1 2 | 9 19 | 1081 | -0.165006 | | 3 1 2 1 | 5 10 1 3 | 11 32 | 1291 | -0.165006 | | 2 1 3 1 | 5 10 1 3 | 16 32 | 1296 | -0.178377 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9712 Printed all single excitations greater than 0.183219 Printed all double excitations greater than 0.080193 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.0721 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.6663 % Double Excitation Contribution : 99.3337 % ||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 | 12 | | 0.035575 | | 3 2 | 1 1 | 7 | | 0.035575 | | 4 1 | 1 2 | 3 | | 0.016978 | | 4 1 | 1 3 | 5 | | -0.061714 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 2 2 | 6 6 | 146 | 0.206064 | | 3 2 1 1 | 1 1 3 3 | 11 11 | 291 | -0.950048 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9755 Printed all single excitations greater than 0.016326 Printed all double excitations greater than 0.199333 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= 0.212454 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.210759 5.735040 2 0.213968 5.822363 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= 0.213968 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.210751 5.734829 2 0.213958 5.822106 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 -112.762685929477684 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.7348 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 88.2545 % Double Excitation Contribution : 11.7455 % ||T1||/||T2|| : 2.7412 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 12 | | 0.658626 | | 3 2 | 1 1 | 7 | | -0.658626 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 8 2 2 | 4 19 | 1076 | 0.146772 | | 3 1 2 1 | 3 8 1 2 | 9 19 | 1081 | 0.146772 | | 3 1 2 1 | 5 10 1 3 | 11 32 | 1291 | -0.146772 | | 2 1 3 1 | 5 10 1 3 | 16 32 | 1296 | -0.146772 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9766 Printed all single excitations greater than 0.187888 Printed all double excitations greater than 0.068543 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.8221 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 85.1815 % Double Excitation Contribution : 14.8185 % ||T1||/||T2|| : 2.3976 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 12 | | 0.647211 | | 3 2 | 1 1 | 7 | | 0.647211 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 8 2 2 | 4 19 | 1076 | -0.169863 | | 3 1 2 1 | 3 8 1 2 | 9 19 | 1081 | -0.156635 | | 3 1 2 1 | 5 10 1 3 | 11 32 | 1291 | -0.156635 | | 2 1 3 1 | 5 10 1 3 | 16 32 | 1296 | -0.169863 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9719 Printed all single excitations greater than 0.184588 Printed all double excitations greater than 0.076990 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.210751 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.210768 5.735276 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 -112.765876876948639 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 : 88.2545 % Double Excitation Contribution : 11.7455 % ||T1||/||T2|| : 2.7412 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 12 | | 0.658626 | | 3 2 | 1 1 | 7 | | -0.658626 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 8 2 2 | 4 19 | 1076 | 0.146772 | | 3 1 2 1 | 3 8 1 2 | 9 19 | 1081 | 0.146772 | | 3 1 2 1 | 5 10 1 3 | 11 32 | 1291 | -0.146772 | | 2 1 3 1 | 5 10 1 3 | 16 32 | 1296 | -0.146772 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9766 Printed all single excitations greater than 0.187888 Printed all double excitations greater than 0.068543 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 2960 Converging for 3 roots. Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 4 MULTIPLICITY 3 CC3 excitation energies with Omega= 0.508986 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1893531743 5.1525619762 2 0.2023333878 5.5057715545 3 0.4269864795 11.6188931465 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -112.787291214342090 @@ 4 2 -112.774311000781609 @@ 4 3 -112.549657909091835 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.1526 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.0115 % Double Excitation Contribution (+/-): 0.2100 % / 2.7785 % ||T1||/||T2|| : 5.6975 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 12 | | 0.689846 | | 3 2 | 1 1 | 7 | | 0.689846 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 8 2 2 | 4 19 | (-) 1076 | 0.076236 | | 3 1 2 1 | 3 8 1 2 | 9 19 | (-) 1081 | 0.060225 | | 3 1 2 1 | 5 10 1 3 | 11 32 | (-) 1291 | 0.060225 | | 2 1 3 1 | 5 10 1 3 | 16 32 | (-) 1296 | 0.076236 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9852 Printed all single excitations greater than 0.196989 Printed all double excitations greater than 0.034575 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.5058 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.0077 % Double Excitation Contribution (+/-): 0.2182 % / 3.7741 % ||T1||/||T2|| : 4.9039 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 12 | | 0.686955 | | 3 2 | 1 1 | 7 | | -0.686955 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 8 2 2 | 4 19 | (-) 1076 | -0.089665 | | 3 1 2 1 | 3 8 1 2 | 9 19 | (-) 1081 | -0.066641 | | 3 1 2 1 | 5 10 1 3 | 11 32 | (-) 1291 | 0.066641 | | 2 1 3 1 | 5 10 1 3 | 16 32 | (-) 1296 | 0.089665 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9843 Printed all single excitations greater than 0.195967 Printed all double excitations greater than 0.039961 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 11.6189 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.0309 % Double Excitation Contribution (+/-): 7.3342 % / 91.6350 % ||T1||/||T2|| : 0.1021 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 12 | | 0.071114 | | 3 2 | 1 1 | 7 | | -0.071114 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 2 2 | 6 6 | (-) 146 | 0.214972 | | 3 2 1 1 | 1 1 2 3 | 6 11 | (+) 286 | -0.257993 | | 3 2 1 1 | 1 1 3 3 | 11 11 | (-) 291 | -0.905038 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9706 Printed all single excitations greater than 0.020306 Printed all double excitations greater than 0.198966 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= 0.426986 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.189321 5.151685 2 0.202643 5.514210 3 0.430630 11.718046 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= 0.430630 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.189308 5.151329 2 0.202622 5.513622 3 0.430474 11.713806 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= 0.430474 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.189307 5.151297 2 0.202621 5.513596 3 0.430481 11.713988 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 -112.546163254208835 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.1513 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.1428 % Double Excitation Contribution (+/-): 0.2099 % / 2.6472 % ||T1||/||T2|| : 5.8309 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 12 | | 0.690340 | | 3 2 | 1 1 | 7 | | 0.690340 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 8 2 2 | 4 19 | (-) 1076 | 0.073959 | | 3 1 2 1 | 3 8 1 2 | 9 19 | (-) 1081 | 0.058095 | | 3 1 2 1 | 5 10 1 3 | 11 32 | (-) 1291 | 0.058095 | | 2 1 3 1 | 5 10 1 3 | 16 32 | (-) 1296 | 0.073959 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9853 Printed all single excitations greater than 0.197122 Printed all double excitations greater than 0.033806 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.5136 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.1575 % Double Excitation Contribution (+/-): 0.2171 % / 3.6254 % ||T1||/||T2|| : 5.0024 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 12 | | 0.687522 | | 3 2 | 1 1 | 7 | | -0.687522 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 8 2 2 | 4 19 | (-) 1076 | -0.087512 | | 3 1 2 1 | 3 8 1 2 | 9 19 | (-) 1081 | -0.064589 | | 3 1 2 1 | 5 10 1 3 | 11 32 | (-) 1291 | 0.064589 | | 2 1 3 1 | 5 10 1 3 | 16 32 | (-) 1296 | 0.087512 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9844 Printed all single excitations greater than 0.196120 Printed all double excitations greater than 0.039205 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 11.7140 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.0038 % Double Excitation Contribution (+/-): 7.3613 % / 91.6349 % ||T1||/||T2|| : 0.1007 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 12 | | 0.070165 | | 3 2 | 1 1 | 7 | | -0.070165 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 2 2 | 6 6 | (-) 146 | 0.216378 | | 3 2 1 1 | 1 1 2 3 | 6 11 | (+) 286 | -0.258448 | | 3 2 1 1 | 1 1 3 3 | 11 11 | (-) 291 | -0.904979 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9708 Printed all single excitations greater than 0.020038 Printed all double excitations greater than 0.198994 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= 0.202621 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.189391 5.153592 2 0.203417 5.535271 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= 0.203417 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.189395 5.153705 2 0.203421 5.535366 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 -112.773223421756029 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.1537 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.4110 % Double Excitation Contribution (+/-): 0.2084 % / 2.3805 % ||T1||/||T2|| : 6.1339 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 12 | | 0.691342 | | 3 2 | 1 1 | 7 | | 0.691342 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 8 2 2 | 4 19 | (-) 1076 | 0.069139 | | 3 1 2 1 | 3 8 1 2 | 9 19 | (-) 1081 | 0.053612 | | 3 1 2 1 | 5 10 1 3 | 11 32 | (-) 1291 | 0.053612 | | 2 1 3 1 | 5 10 1 3 | 16 32 | (-) 1296 | 0.069139 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9855 Printed all single excitations greater than 0.197394 Printed all double excitations greater than 0.032181 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.5354 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.4699 % Double Excitation Contribution (+/-): 0.2142 % / 3.3158 % ||T1||/||T2|| : 5.2276 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 12 | | 0.688694 | | 3 2 | 1 1 | 7 | | -0.688694 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 8 2 2 | 4 19 | (-) 1076 | -0.082848 | | 3 1 2 1 | 3 8 1 2 | 9 19 | (-) 1081 | -0.060232 | | 3 1 2 1 | 5 10 1 3 | 11 32 | (-) 1291 | 0.060232 | | 2 1 3 1 | 5 10 1 3 | 16 32 | (-) 1296 | 0.082848 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9847 Printed all single excitations greater than 0.196438 Printed all double excitations greater than 0.037577 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.189395 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.189385 5.153436 Converged root to diff. 0.000010 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -112.787259106496649 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.1534 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.4224 % Double Excitation Contribution (+/-): 0.2085 % / 2.3691 % ||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 3 | 1 1 | 12 | | 0.691382 | | 3 2 | 1 1 | 7 | | 0.691382 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 8 2 2 | 4 19 | (-) 1076 | 0.068934 | | 3 1 2 1 | 3 8 1 2 | 9 19 | (-) 1081 | 0.053397 | | 3 1 2 1 | 5 10 1 3 | 11 32 | (-) 1291 | 0.053397 | | 2 1 3 1 | 5 10 1 3 | 16 32 | (-) 1296 | 0.068934 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9855 Printed all single excitations greater than 0.197406 Printed all double excitations greater than 0.032110 ******************************************************************************* ******************************************************************************* * * * * * SUMMARY OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* Total SCF energy: -112.6051781577 Total MP2 energy: -112.9518330541 Total CC2 energy: -112.9861488735 +=============================================================================+ | sym. | Exci. | CC2 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.2447243 | 6.65929 | 53710.771 | 94.39 | | ^1A1 | 2 | 0.3151990 | 8.57700 | 69178.179 | 90.00 | | ^1A1 | 3 | 0.5520471 | 15.02197 | 121160.331 | 93.21 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.1766358 | 4.80650 | 38767.077 | 98.48 | | ^3A1 | 2 | 0.2069092 | 5.63029 | 45411.328 | 98.20 | | ^3A1 | 3 | 0.4385336 | 11.93311 | 96246.993 | 98.58 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.2380212 | 6.47689 | 52239.616 | 94.24 | | ^1B1 | 2 | 0.4551137 | 12.38427 | 99885.910 | 88.57 | | ^1B1 | 3 | 0.5142992 | 13.99479 | 112875.632 | 94.57 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.1812702 | 4.93261 | 39784.221 | 98.77 | | ^3B1 | 2 | 0.3646063 | 9.92144 | 80021.825 | 97.22 | | ^3B1 | 3 | 0.4708350 | 12.81207 | 103336.346 | 98.52 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.2380212 | 6.47689 | 52239.616 | 94.24 | | ^1B2 | 2 | 0.4551137 | 12.38427 | 99885.910 | 88.57 | | ^1B2 | 3 | 0.5142992 | 13.99479 | 112875.632 | 94.57 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.1812702 | 4.93261 | 39784.221 | 98.77 | | ^3B2 | 2 | 0.3646063 | 9.92144 | 80021.825 | 97.22 | | ^3B2 | 3 | 0.4708350 | 12.81207 | 103336.346 | 98.52 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.2326366 | 6.33036 | 51057.829 | 93.12 | | ^1A2 | 2 | 0.2447262 | 6.65934 | 53711.193 | 91.75 | | ^1A2 | 3 | 0.7950002 | 21.63306 | 174482.385 | 87.47 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.2069068 | 5.63022 | 45410.785 | 98.20 | | ^3A2 | 2 | 0.2291319 | 6.23500 | 50288.649 | 97.77 | | ^3A2 | 3 | 0.7962206 | 21.66626 | 174750.211 | 95.99 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -112.7414245938 2 ^1A1 -112.6709498950 3 ^1A1 -112.4341017809 1 ^3A1 -112.8095130710 2 ^3A1 -112.7792396366 3 ^3A1 -112.5476153038 1 ^1B1 -112.7481276667 2 ^1B1 -112.5310351757 3 ^1B1 -112.4718496493 1 ^3B1 -112.8048786239 2 ^3B1 -112.6215426058 3 ^3B1 -112.5153138324 1 ^1B2 -112.7481276667 2 ^1B2 -112.5310351757 3 ^1B2 -112.4718496493 1 ^3B2 -112.8048786239 2 ^3B2 -112.6215426058 3 ^3B2 -112.5153138324 1 ^1A2 -112.7535122864 2 ^1A2 -112.7414226702 3 ^1A2 -112.1911486247 1 ^3A2 -112.7792421113 2 ^3A2 -112.7570169258 3 ^3A2 -112.1899283204 Total SCF energy: -112.6051781577 Total RSTAR energy: -112.9861488735 Total CCSD energy: -112.9438049626 +=============================================================================+ | sym. | Exci. | CCSD Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.2022178 | 5.50263 | 44381.676 | 92.39 | | ^1A1 | 2 | 0.3386609 | 9.21543 | 74327.482 | 91.42 | | ^1A1 | 3 | 0.5646717 | 15.36550 | 123931.118 | 75.59 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.1429224 | 3.88912 | 31367.831 | 98.65 | | ^3A1 | 2 | 0.1742585 | 4.74181 | 38245.318 | 98.18 | | ^3A1 | 3 | 0.4279365 | 11.64474 | 93921.201 | 98.31 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.2256019 | 6.13894 | 49513.886 | 94.26 | | ^1B1 | 2 | 0.4199473 | 11.42735 | 92167.781 | 62.85 | | ^1B1 | 3 | 0.4796352 | 13.05154 | 105267.757 | 87.13 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.1655782 | 4.50561 | 36340.216 | 98.67 | | ^3B1 | 2 | 0.3513451 | 9.56059 | 77111.345 | 95.29 | | ^3B1 | 3 | 0.4301464 | 11.70488 | 94406.230 | 94.23 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.2256019 | 6.13894 | 49513.886 | 94.26 | | ^1B2 | 2 | 0.4199473 | 11.42735 | 92167.781 | 62.85 | | ^1B2 | 3 | 0.4796352 | 13.05154 | 105267.757 | 87.13 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.1655782 | 4.50561 | 36340.216 | 98.67 | | ^3B2 | 2 | 0.3513451 | 9.56059 | 77111.345 | 95.29 | | ^3B2 | 3 | 0.4301464 | 11.70488 | 94406.230 | 94.23 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.1988646 | 5.41138 | 43645.736 | 91.64 | | ^1A2 | 2 | 0.2022160 | 5.50258 | 44381.272 | 88.54 | | ^1A2 | 3 | 0.5564332 | 15.14132 | 122122.959 | 0.73 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.1742624 | 4.74192 | 38246.167 | 98.18 | | ^3A2 | 2 | 0.1907964 | 5.19183 | 41874.975 | 97.40 | | ^3A2 | 3 | 0.5089859 | 13.85021 | 111709.491 | 0.59 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -112.7415871640 2 ^1A1 -112.6051440320 3 ^1A1 -112.3791332336 1 ^3A1 -112.8008826061 2 ^3A1 -112.7695464724 3 ^3A1 -112.5158684783 1 ^1B1 -112.7182030981 2 ^1B1 -112.5238576468 3 ^1B1 -112.4641697640 1 ^3B1 -112.7782267539 2 ^3B1 -112.5924598201 3 ^3B1 -112.5136585266 1 ^1B2 -112.7182030981 2 ^1B2 -112.5238576468 3 ^1B2 -112.4641697640 1 ^3B2 -112.7782267539 2 ^3B2 -112.5924598201 3 ^3B2 -112.5136585266 1 ^1A2 -112.7449403565 2 ^1A2 -112.7415890054 3 ^1A2 -112.3873718120 1 ^3A2 -112.7695426031 2 ^3A2 -112.7530085374 3 ^3A2 -112.4348190678 Total SCF energy: -112.6051781577 Total RSTAR energy: -112.9438049626 Total CC3 energy: -112.9766443886 +=============================================================================+ | sym. | Exci. | CC3 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.2139685 | 5.82238 | 46960.655 | 90.22 | | ^1A1 | 2 | 0.3368210 | 9.16536 | 73923.656 | 83.96 | | ^1A1 | 3 | 0.5000587 | 13.60729 | 109750.205 | 22.64 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.1602313 | 4.36012 | 35166.707 | 98.14 | | ^3A1 | 2 | 0.1893999 | 5.15383 | 41568.464 | 97.42 | | ^3A1 | 3 | 0.4197861 | 11.42296 | 92132.395 | 97.70 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.2277330 | 6.19693 | 49981.626 | 92.44 | | ^1B1 | 2 | 0.3834120 | 10.43317 | 84149.201 | 39.82 | | ^1B1 | 3 | 0.4724886 | 12.85707 | 103699.252 | 50.53 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.1668354 | 4.53982 | 36616.142 | 98.12 | | ^3B1 | 2 | 0.3370915 | 9.17273 | 73983.032 | 85.00 | | ^3B1 | 3 | 0.3899200 | 10.61026 | 85577.549 | 40.35 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.2277330 | 6.19693 | 49981.626 | 92.44 | | ^1B2 | 2 | 0.3834120 | 10.43317 | 84149.201 | 39.82 | | ^1B2 | 3 | 0.4724886 | 12.85707 | 103699.252 | 50.53 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.1668354 | 4.53982 | 36616.142 | 98.12 | | ^3B2 | 2 | 0.3370915 | 9.17273 | 73983.032 | 85.00 | | ^3B2 | 3 | 0.3899200 | 10.61026 | 85577.549 | 40.35 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.2107675 | 5.73528 | 46258.121 | 88.25 | | ^1A2 | 2 | 0.2139585 | 5.82211 | 46958.454 | 85.18 | | ^1A2 | 3 | 0.4803893 | 13.07206 | 105433.273 | 0.67 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.1893853 | 5.15344 | 41565.265 | 97.42 | | ^3A2 | 2 | 0.2034210 | 5.53537 | 44645.741 | 96.47 | | ^3A2 | 3 | 0.4304811 | 11.71399 | 94479.687 | 1.00 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -112.7626758995 2 ^1A1 -112.6398234249 3 ^1A1 -112.4765856581 1 ^3A1 -112.8164130793 2 ^3A1 -112.7872445289 3 ^3A1 -112.5568583038 1 ^1B1 -112.7489113400 2 ^1B1 -112.5932324152 3 ^1B1 -112.5041558288 1 ^3B1 -112.8098089671 2 ^3B1 -112.6395528870 3 ^3B1 -112.5867243799 1 ^1B2 -112.7489113400 2 ^1B2 -112.5932324152 3 ^1B2 -112.5041558288 1 ^3B2 -112.8098089671 2 ^3B2 -112.6395528870 3 ^3B2 -112.5867243799 1 ^1A2 -112.7658768769 2 ^1A2 -112.7626859295 3 ^1A2 -112.4962550448 1 ^3A2 -112.7872591065 2 ^3A2 -112.7732234218 3 ^3A2 -112.5461632542 1 a.u. = 27.21138 eV. 1 a.u. = 219474.62934 cm-1. ******************************************************************************* ******************************************************************************* * * * * * END OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* CPU and wall time for CC : 1138.470 171.917 Date and time (Linux) : Wed Oct 9 14:43:34 2019 Host name : nazare062.cluster .-------------------------------------. | End of Coupled Cluster Section (CC) | `-------------------------------------' Total CPU time used in DALTON: 18 minutes 59 seconds Total wall time used in DALTON: 2 minutes 52 seconds Date and time (Linux) : Wed Oct 9 14:43:34 2019 Host name : nazare062.cluster