************************************************************************ *************** 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 14:36:56 2019 Host name : nazare070.cluster * Work memory size : 6400000000 = 47.684 gigabytes. * Directories for basis set searches: 1) /home/CEISAM/jacquemin-d/TITOU/CO/DZ 2) /home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis Compilation information ----------------------- Who compiled | blondel-a Host | jaws.cluster System | Linux-3.10.0-862.9.1.el7.x86_64 CMake generator | Unix Makefiles Processor | x86_64 64-bit integers | ON MPI | OFF Fortran compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/ifort Fortran compiler version | ifort (IFORT) 18.0.3 20180410 C compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/icc C compiler version | icc (ICC) 18.0.3 20180410 C++ compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/icpc C++ compiler version | icpc (ICC) 18.0.3 20180410 Static linking | ON Last Git revision | 9303ffee678b31bc7478a34c517e03bc6fdd0083 Git branch | master Configuration time | 2018-07-26 15:11:23.544354 Content of the .dal input file ---------------------------------- **DALTON INPUT .RUN WAVE FUNCTIONS **INTEGRALS .DIPLEN .DEROVL .DERHAM **WAVE FUNCTIONS .CC *CC INP .CC2 .CCSD .CC3 *CCEXCI .NCCEXCI 3 3 3 3 3 3 3 3 **END OF DALTON INPUT Content of the .mol file ---------------------------- BASIS cc-pVDZ CO/Scan Dalton Run w/o symmetry AtomTypes=2 Charge=0 Cartesian Charge=6.0 Atoms=1 C 0.0000000 0.0000000000 0.000 Charge=8.0 Atoms=1 O 0.00000000 0.0000000000 2.200 ******************************************************************* *********** 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 0.94302840 Isotope 1 6 : 0.00000000 0.00000000 -1.25697160 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 -1.2569715964 O : 4 x 0.0000000000 5 y 0.0000000000 6 z 0.9430284036 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 : 1.164190 0.000000 Max interatomic separation is 1.1642 Angstrom ( 2.2000 Bohr) between atoms 2 and 1, "O " and "C ". Min YX interatomic separation is 1.1642 Angstrom ( 2.2000 Bohr) Bond distances (Angstrom): -------------------------- atom 1 atom 2 distance ------ ------ -------- bond distance: O C 1.164190 Principal moments of inertia (u*A**2) and principal axes -------------------------------------------------------- IA 0.000000 0.000000 0.000000 1.000000 IB 9.292480 0.000000 1.000000 0.000000 IC 9.292480 1.000000 0.000000 0.000000 Rotational constants -------------------- @ The molecule is linear. B = 54385.80 MHz ( 1.814115 cm-1) @ Nuclear repulsion energy : 21.818181818182 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 0.00239765 0.00609422 0.02032812 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: 0.08 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 -20.685368 -11.347762 -1.563026 -0.798391 -0.462576 -0.147776 Huckel EWMO eigenvalues for symmetry : 2 -0.710251 -0.312849 Huckel EWMO eigenvalues for symmetry : 3 -0.710251 -0.312849 ********************************************************************** *SIRIUS* a direct, restricted step, second order MCSCF program * ********************************************************************** Date and time (Linux) : Wed Oct 9 14:36:56 2019 Host name : nazare070.cluster Title lines from ".mol" input file: CO/Scan Dalton Run w/o symmetry Print level on unit LUPRI = 2 is 0 Print level on unit LUW4 = 2 is 5 @ (Integral direct) CC calculation. @ This is a combination run starting with @ a restricted, closed shell Hartree-Fock calculation Initial molecular orbitals are obtained according to ".MOSTART EWMO " input option Wave function specification ============================ For the specification of the Coupled Cluster: see later. @ Wave function type --- CC --- @ Number of closed shell electrons 14 @ Number of electrons in active shells 0 @ Total charge of the molecule 0 @ Spin multiplicity and 2 M_S 1 0 @ Total number of symmetries 4 (point group: C2v) @ Reference state symmetry 1 (irrep name : A1 ) Orbital specifications ====================== @ Abelian symmetry species All | 1 2 3 4 @ | A1 B1 B2 A2 --- | --- --- --- --- @ Total number of orbitals 30 | 16 6 6 2 @ Number of basis functions 30 | 16 6 6 2 ** Automatic occupation of RHF orbitals ** -- Initial occupation of symmetries is determined from extended Huckel guess. -- Initial occupation of symmetries is : @ Occupied SCF orbitals 7 | 5 1 1 0 Maximum number of Fock iterations 0 Maximum number of DIIS iterations 60 Maximum number of QC-SCF iterations 60 Threshold for SCF convergence 1.00D-06 Changes of defaults for CC: --------------------------- -Iterative triple excitations included -Excitation energies calculated *********************************************** ***** DIIS acceleration of SCF iterations ***** *********************************************** C1-DIIS algorithm; max error vectors = 8 Automatic occupation of symmetries with 14 electrons. Iter Total energy Error norm Delta(E) SCF occupation ----------------------------------------------------------------------------- Calculating AOSUPINT (Precalculated AO two-electron integrals are transformed to P-supermatrix elements. Threshold for discarding integrals : 1.00D-12 ) @ 1 -112.494514350 2.04D+00 -1.12D+02 5 1 1 0 Virial theorem: -V/T = 2.007545 @ MULPOP C 0.27; O -0.27; 1 Level shift: doubly occupied orbital energies shifted by -2.00D-01 ----------------------------------------------------------------------------- @ 2 -112.732534259 3.82D-01 -2.38D-01 5 1 1 0 Virial theorem: -V/T = 2.002356 @ MULPOP C 0.04; O -0.04; 2 Level shift: doubly occupied orbital energies shifted by -5.00D-02 ----------------------------------------------------------------------------- @ 3 -112.742078839 1.52D-01 -9.54D-03 5 1 1 0 Virial theorem: -V/T = 2.002626 @ MULPOP C 0.16; O -0.16; 3 Level shift: doubly occupied orbital energies shifted by -2.50D-02 ----------------------------------------------------------------------------- @ 4 -112.743070861 8.67D-02 -9.92D-04 5 1 1 0 Virial theorem: -V/T = 2.004439 @ MULPOP C 0.10; O -0.10; 4 Level shift: doubly occupied orbital energies shifted by -2.50D-02 ----------------------------------------------------------------------------- @ 5 -112.743449472 8.48D-03 -3.79D-04 5 1 1 0 Virial theorem: -V/T = 2.003610 @ MULPOP C 0.13; O -0.13; ----------------------------------------------------------------------------- @ 6 -112.743457824 3.18D-03 -8.35D-06 5 1 1 0 Virial theorem: -V/T = 2.003606 @ MULPOP C 0.13; O -0.13; ----------------------------------------------------------------------------- @ 7 -112.743458556 4.62D-04 -7.32D-07 5 1 1 0 Virial theorem: -V/T = 2.003619 @ MULPOP C 0.13; O -0.13; ----------------------------------------------------------------------------- @ 8 -112.743458581 5.37D-05 -2.57D-08 5 1 1 0 Virial theorem: -V/T = 2.003621 @ MULPOP C 0.13; O -0.13; ----------------------------------------------------------------------------- @ 9 -112.743458582 4.41D-06 -3.30D-10 5 1 1 0 Virial theorem: -V/T = 2.003621 @ MULPOP C 0.13; O -0.13; ----------------------------------------------------------------------------- @ 10 -112.743458582 5.25D-07 -2.33D-12 5 1 1 0 @ *** DIIS converged in 10 iterations ! @ Converged SCF energy, gradient: -112.743458581710 5.25D-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 -20.67185078 -11.38202978 -1.49827144 -0.79912053 -0.55297491 0.37705879 0.64505186 0.95780306 1.05423854 1.34299325 1.82991583 2.20417215 2.66495743 2.93287198 3.81893800 6.00419043 2 B1 -0.61935038 0.13975458 0.67067974 1.23016552 1.52996376 3.39121786 3 B2 -0.61935038 0.13975458 0.67067974 1.23016552 1.52996376 3.39121786 4 A2 1.34299325 2.93287198 E(LUMO) : 0.13975458 au (symmetry 2) - E(HOMO) : -0.55297491 au (symmetry 1) ------------------------------------------ gap : 0.69272949 au --- Writing SIRIFC interface file CPU and wall time for SCF : 0.033 0.008 .-----------------------------------. | --- Final results from SIRIUS --- | `-----------------------------------' @ Spin multiplicity: 1 @ Spatial symmetry: 1 ( irrep A1 in C2v ) @ Total charge of molecule: 0 @ Final HF energy: -112.743458581710 @ Nuclear repulsion: 21.818181818182 @ Electronic energy: -134.561640399892 @ Final gradient norm: 0.000000525160 Date and time (Linux) : Wed Oct 9 14:36:56 2019 Host name : nazare070.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 1.0005 -0.0124 0.0113 -0.0064 -0.0789 0.5440 2 C :s 0.0002 0.0050 0.4233 0.6363 0.5799 -0.1692 2.3422 3 C :s 0.0011 0.0015 -0.1667 -0.2013 0.2324 1.7663 -3.2650 4 C :pz -0.0003 0.0047 0.3044 0.1758 -0.6813 0.1279 -0.6834 5 C :pz 0.0007 -0.0016 -0.1266 -0.1208 0.1538 1.6752 0.6949 6 C :dxx 0.0000 -0.0013 -0.0115 -0.0041 0.0078 -0.0257 0.1634 7 C :dyy 0.0000 -0.0013 -0.0115 -0.0041 0.0078 -0.0257 0.1634 8 C :dzz -0.0004 -0.0000 0.0262 0.0111 -0.0228 0.0145 0.1810 9 O :s 1.0006 -0.0002 -0.0076 -0.0024 -0.0010 0.0702 -0.0005 10 O :s 0.0042 0.0012 0.8260 -0.4725 -0.0468 -0.1685 0.0619 11 O :s -0.0022 -0.0039 -0.1239 -0.1231 0.0402 -1.8053 0.1342 12 O :pz -0.0023 -0.0006 -0.2190 -0.7000 0.3972 0.1223 0.1464 13 O :pz 0.0018 0.0021 0.0742 0.0684 -0.0191 0.5656 -0.1232 14 O :dxx -0.0007 0.0001 -0.0025 -0.0036 0.0025 0.0285 -0.0020 15 O :dyy -0.0007 0.0001 -0.0025 -0.0036 0.0025 0.0285 -0.0020 16 O :dzz -0.0004 0.0001 0.0137 0.0159 -0.0098 0.0002 -0.0078 Orbital 8 9 10 11 12 13 14 1 C :s 0.3693 0.2527 0.0000 -0.1443 0.0431 -0.0866 0.0000 2 C :s 1.7268 0.8002 -0.0000 -0.5917 -0.6590 -2.1326 0.0000 3 C :s -1.4318 0.1524 -0.0000 -1.8112 -0.1385 0.0691 -0.0000 4 C :pz 1.4732 0.2580 0.0000 -0.6891 -0.4491 0.7903 -0.0000 5 C :pz -1.2402 0.2898 -0.0000 -1.1208 0.0091 -0.0375 0.0000 6 C :dxx 0.1285 -0.0989 0.4925 0.1676 0.5262 0.6288 0.1073 7 C :dyy 0.1285 -0.0989 -0.4925 0.1676 0.5262 0.6288 -0.1073 8 C :dzz -0.1147 0.3155 0.0000 -0.2691 -0.4291 1.1362 -0.0000 9 O :s -0.0415 -0.0332 -0.0000 -0.7683 0.3912 -0.1287 0.0000 10 O :s -0.4649 -0.2414 -0.0000 -2.9497 1.5989 -0.4923 0.0000 11 O :s 0.3407 -0.6487 0.0000 6.1499 -1.2978 -0.4359 -0.0000 12 O :pz 0.3992 -0.9948 0.0000 -0.3066 -1.1587 0.6253 -0.0000 13 O :pz 0.5119 1.9391 -0.0000 -0.9654 1.0622 0.1758 0.0000 14 O :dxx -0.0395 -0.0198 0.0443 -0.1142 0.0720 0.0002 -0.5021 15 O :dyy -0.0395 -0.0198 -0.0443 -0.1142 0.0720 0.0002 0.5021 16 O :dzz 0.0597 -0.0428 -0.0000 -0.2249 0.0724 -0.0986 0.0000 Orbital 15 1 C :s 0.4740 2 C :s 2.0221 3 C :s -0.3692 4 C :pz 1.5219 5 C :pz -0.2482 6 C :dxx -0.1134 7 C :dyy -0.1134 8 C :dzz 0.2521 9 O :s 0.2691 10 O :s 0.9406 11 O :s -2.6473 12 O :pz 0.3273 13 O :pz 0.9674 14 O :dxx 0.3629 15 O :dyy 0.3629 16 O :dzz -0.6864 Molecular orbitals for symmetry species 2 (B1 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 1 C :px -0.4312 -0.6782 1.5484 0.0912 -0.1133 0.3879 2 C :px 0.0635 -0.4278 -1.7576 -0.5853 0.2990 0.0241 3 C :dxz -0.0620 0.0096 0.0368 -0.2488 1.0417 0.6325 4 O :px -0.7992 0.5039 -0.0032 -1.3422 -0.4902 -0.0047 5 O :px 0.0051 0.2496 0.0372 1.9649 -0.0470 -0.4317 6 O :dxz 0.0295 0.0093 -0.0469 0.0348 -0.1057 1.1142 Molecular orbitals for symmetry species 3 (B2 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 1 C :py -0.4312 -0.6782 1.5484 0.0912 -0.1133 0.3879 2 C :py 0.0635 -0.4278 -1.7576 -0.5853 0.2990 0.0241 3 C :dyz -0.0620 0.0096 0.0368 -0.2488 1.0417 0.6325 4 O :py -0.7992 0.5039 -0.0032 -1.3422 -0.4902 -0.0047 5 O :py 0.0051 0.2496 0.0372 1.9649 -0.0470 -0.4317 6 O :dyz 0.0295 0.0093 -0.0469 0.0348 -0.1057 1.1142 Molecular orbitals for symmetry species 4 (A2 ) ------------------------------------------------ Orbital 1 2 1 C :dxy -0.9849 -0.2146 2 O :dxy -0.0886 1.0042 Total CPU time used in SIRIUS : 0.07 seconds Total wall time used in SIRIUS : 0.02 seconds Date and time (Linux) : Wed Oct 9 14:36:56 2019 Host name : nazare070.cluster NOTE: 1 informational messages have been issued. Check output, result, and error files for "INFO". .---------------------------------------. | End of Wave Function Section (SIRIUS) | `---------------------------------------' .------------------------------------------. | Starting in Coupled Cluster Section (CC) | `------------------------------------------' ******************************************************************************* ******************************************************************************* * * * * * START OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 65 Number of t2 amplitudes : 3837 Total number of amplitudes in ccsd : 3902 Iter. 1: Coupled cluster MP2 energy : -113.0469102474792749 Iter. 1: Coupled cluster CC2 energy : -113.0461199156510048 Iter. 2: Coupled cluster CC2 energy : -113.0533646739655609 Iter. 3: Coupled cluster CC2 energy : -113.0558864812550155 Iter. 4: Coupled cluster CC2 energy : -113.0557647874029783 Iter. 5: Coupled cluster CC2 energy : -113.0557515470176781 Iter. 6: Coupled cluster CC2 energy : -113.0557561009816681 Iter. 7: Coupled cluster CC2 energy : -113.0557553438941198 Iter. 8: Coupled cluster CC2 energy : -113.0557550537335771 Iter. 9: Coupled cluster CC2 energy : -113.0557550846565533 Iter. 10: Coupled cluster CC2 energy : -113.0557551237862839 Iter. 11: Coupled cluster CC2 energy : -113.0557551250646071 CC2 energy converged to within 0.10D-07 is -113.055755125065 Final 2-norm of the CC vector function: 1.31691257D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -112.7434585817 Total MP2 energy: -113.0469102475 Total CC2 energy: -113.0557551251 +--------------------------------------------+ ! Calculating singlet intermediates for CCLR ! +--------------------------------------------+ E-intermediates calculated Fock-intermediate calculated ******************************************************************* * * *---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------* * * *---------- CALCULATION OF EXCITATION ENERGIES >---------* * * ******************************************************************* +--------------------------+ ! CC2 Excitation Energies ! +--------------------------+ -------------------------- Symmetry class Nr.: 1 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 3902 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 56 Start vector guessed from diagonal ... selected element no. 61 Start vector guessed from diagonal ... selected element no. 45 SYMMETRY CLASS NR. 1 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3771855285 10.2637403352 2 0.5074811912 13.8092656737 3 0.6080886027 16.5469326004 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -112.678569596536150 @@ 1 2 -112.548273933840079 @@ 1 3 -112.447666522413343 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.2637 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8556 % Double Excitation Contribution : 3.1444 % ||T1||/||T2|| : 5.5500 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 56 | | -0.687662 | | 3 3 | 1 1 | 61 | | 0.687662 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 1 1 1 1 | 56 56 | 1596 | 0.073553 | | 3 3 3 3 | 1 1 1 1 | 61 61 | 1891 | -0.073553 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9780 Printed all single excitations greater than 0.196830 Printed all double excitations greater than 0.035465 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.8093 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.6027 % Double Excitation Contribution : 5.3973 % ||T1||/||T2|| : 4.1866 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 45 | | 0.328155 | | 2 2 | 1 1 | 56 | | 0.626605 | | 3 3 | 1 1 | 61 | | 0.626605 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 1 1 1 1 | 56 56 | 1596 | -0.080245 | | 3 2 3 2 | 1 1 1 1 | 61 56 | 1886 | -0.131585 | | 3 3 3 3 | 1 1 1 1 | 61 61 | 1891 | -0.080245 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9608 Printed all single excitations greater than 0.194528 Printed all double excitations greater than 0.046464 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.5469 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.0165 % Double Excitation Contribution : 3.9835 % ||T1||/||T2|| : 4.9095 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 45 | | 0.918924 | | 2 2 | 1 1 | 56 | | -0.220396 | | 3 3 | 1 1 | 61 | | -0.220396 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 5 5 | 46 45 | 1080 | 0.078598 | | 2 1 2 1 | 1 1 1 4 | 56 34 | 1574 | 0.059665 | | 3 1 3 1 | 1 1 1 4 | 61 34 | 1864 | 0.059665 | | 3 2 3 2 | 1 1 1 1 | 61 56 | 1886 | 0.051591 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9785 Printed all single excitations greater than 0.195976 Printed all double excitations greater than 0.039917 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 7739 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 56 Start vector guessed from diagonal ... selected element no. 61 Start vector guessed from diagonal ... selected element no. 45 SYMMETRY CLASS NR. 1 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3010362551 8.1916131998 2 0.3350809074 9.1180153130 3 0.5499282418 14.9643086759 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -112.754718869923963 @@ 1 2 -112.720674217654562 @@ 1 3 -112.505826883251132 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.1916 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1551 % Double Excitation Contribution (+/-): 0.4527 % / 0.3922 % ||T1||/||T2|| : 10.8329 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 56 | | 0.690549 | | 3 3 | 1 1 | 61 | | 0.690549 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 61 56 | (+) 1886 | -0.048909 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9778 Printed all single excitations greater than 0.199153 Printed all double excitations greater than 0.018384 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.1180 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0270 % Double Excitation Contribution (+/-): 0.2004 % / 0.7727 % ||T1||/||T2|| : 10.0883 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 56 | | -0.692697 | | 3 3 | 1 1 | 61 | | 0.692697 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 61 56 | (-) 1886 | 0.057498 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9813 Printed all single excitations greater than 0.199025 Printed all double excitations greater than 0.019728 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.9643 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9350 % Double Excitation Contribution (+/-): 0.3157 % / 0.7493 % ||T1||/||T2|| : 9.6383 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 45 | | 0.982872 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 5 5 | 46 45 | (-) 1080 | 0.026364 | | 2 1 2 1 | 1 1 1 4 | 56 34 | (+) 1574 | 0.021500 | | 2 1 2 1 | 1 1 1 4 | 56 34 | (-) 1574 | 0.028431 | | 2 1 2 1 | 1 1 1 5 | 56 45 | (-) 1585 | 0.024734 | | 3 1 3 1 | 1 1 1 4 | 61 34 | (+) 1864 | 0.021500 | | 3 1 3 1 | 1 1 1 4 | 61 34 | (-) 1864 | 0.028431 | | 3 1 3 1 | 1 1 1 5 | 61 45 | (-) 1875 | 0.024734 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9851 Printed all single excitations greater than 0.198932 Printed all double excitations greater than 0.020640 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 3268 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 21 Start vector guessed from diagonal ... selected element no. 16 Start vector guessed from diagonal ... selected element no. 26 SYMMETRY CLASS NR. 2 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3162884286 8.6066459516 2 0.5173607094 14.0781010374 3 0.6784224111 18.4608128848 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -112.739466696470728 @@ 2 2 -112.538394415709533 @@ 2 3 -112.377332713976443 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.6066 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.2148 % Double Excitation Contribution : 3.7852 % ||T1||/||T2|| : 5.0417 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 5 | 21 | | 0.948588 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 6 1 3 | 5 28 | 1031 | 0.086985 | | 2 1 1 1 | 5 6 2 3 | 10 28 | 1036 | 0.071211 | | 1 1 2 1 | 1 3 1 4 | 26 36 | 1356 | 0.046007 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9563 Printed all single excitations greater than 0.196178 Printed all double excitations greater than 0.038911 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.0781 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.7738 % Double Excitation Contribution : 7.2262 % ||T1||/||T2|| : 3.5831 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 4 | 16 | | 0.928977 | | 2 1 | 1 5 | 21 | | 0.205081 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 6 1 3 | 5 28 | 1031 | -0.097938 | | 2 1 1 1 | 5 6 2 3 | 10 28 | 1036 | -0.085788 | | 1 1 2 1 | 1 3 1 4 | 26 36 | 1356 | 0.121271 | | 1 1 2 1 | 6 3 1 4 | 31 36 | 1361 | 0.094782 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9725 Printed all single excitations greater than 0.192638 Printed all double excitations greater than 0.053763 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 18.4608 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.9824 % Double Excitation Contribution : 4.0176 % ||T1||/||T2|| : 4.8878 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 26 | | 0.969913 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 4 1 2 5 | 9 45 | 1681 | -0.105667 | | 2 1 1 1 | 1 1 3 5 | 11 45 | 1683 | 0.046918 | | 2 1 1 1 | 4 1 3 5 | 14 45 | 1686 | -0.086543 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9806 Printed all single excitations greater than 0.195941 Printed all double excitations greater than 0.040088 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 6498 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 21 Start vector guessed from diagonal ... selected element no. 16 Start vector guessed from diagonal ... selected element no. 26 SYMMETRY CLASS NR. 2 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2321221082 6.3163638689 2 0.4481485692 12.1947428990 3 0.6471979786 17.6111528561 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -112.823633016898427 @@ 2 2 -112.607606555888111 @@ 2 3 -112.408557146446796 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.3164 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2844 % Double Excitation Contribution (+/-): 0.1988 % / 0.5168 % ||T1||/||T2|| : 11.7788 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 5 | 21 | | 0.979099 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 6 1 3 | 5 28 | (-) 1031 | -0.018877 | | 2 1 1 1 | 5 6 2 3 | 10 28 | (+) 1036 | 0.018789 | | 2 1 1 1 | 5 6 2 3 | 10 28 | (-) 1036 | -0.025202 | | 1 1 2 1 | 6 3 1 4 | 31 36 | (-) 1361 | -0.022466 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9800 Printed all single excitations greater than 0.199283 Printed all double excitations greater than 0.016919 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.1947 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.1083 % Double Excitation Contribution (+/-): 0.5487 % / 1.3430 % ||T1||/||T2|| : 7.2016 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 4 | 16 | | 0.973364 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 6 1 3 | 5 28 | (-) 1031 | 0.045285 | | 2 1 1 1 | 5 6 2 3 | 10 28 | (+) 1036 | -0.042142 | | 2 1 1 1 | 5 6 2 3 | 10 28 | (-) 1036 | 0.048866 | | 1 1 2 1 | 1 3 1 4 | 26 36 | (-) 1356 | -0.027591 | | 1 1 2 1 | 6 3 1 4 | 31 36 | (-) 1361 | -0.037818 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9777 Printed all single excitations greater than 0.198099 Printed all double excitations greater than 0.027508 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.6112 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8478 % Double Excitation Contribution (+/-): 0.3086 % / 0.8436 % ||T1||/||T2|| : 9.2623 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 26 | | 0.978662 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 4 1 2 5 | 9 45 | (-) 1681 | 0.046379 | | 2 1 1 1 | 4 1 3 5 | 14 45 | (+) 1686 | -0.035771 | | 2 1 1 1 | 4 1 3 5 | 14 45 | (-) 1686 | 0.041859 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9813 Printed all single excitations greater than 0.198844 Printed all double excitations greater than 0.021468 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 3268 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 21 Start vector guessed from diagonal ... selected element no. 16 Start vector guessed from diagonal ... selected element no. 28 SYMMETRY CLASS NR. 3 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3162884286 8.6066459516 2 0.5173607094 14.0781010374 3 0.6784224111 18.4608128848 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -112.739466696470728 @@ 3 2 -112.538394415709533 @@ 3 3 -112.377332713976443 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.6066 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.2148 % Double Excitation Contribution : 3.7852 % ||T1||/||T2|| : 5.0417 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 5 | 21 | | 0.948588 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 6 1 3 | 5 28 | 1031 | 0.071211 | | 3 1 1 1 | 5 6 2 3 | 10 28 | 1036 | 0.086985 | | 1 1 3 1 | 4 3 1 4 | 31 36 | 1361 | 0.046007 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9563 Printed all single excitations greater than 0.196178 Printed all double excitations greater than 0.038911 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.0781 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.7738 % Double Excitation Contribution : 7.2262 % ||T1||/||T2|| : 3.5831 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 4 | 16 | | 0.928977 | | 3 1 | 1 5 | 21 | | 0.205081 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 6 1 3 | 5 28 | 1031 | -0.085788 | | 3 1 1 1 | 5 6 2 3 | 10 28 | 1036 | -0.097938 | | 4 1 2 1 | 1 3 1 4 | 26 36 | 1356 | 0.094782 | | 1 1 3 1 | 4 3 1 4 | 31 36 | 1361 | 0.121271 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9725 Printed all single excitations greater than 0.192638 Printed all double excitations greater than 0.053763 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 18.4608 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.9824 % Double Excitation Contribution : 4.0176 % ||T1||/||T2|| : 4.8878 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 28 | | 0.969913 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 4 5 5 | 25 48 | 1811 | -0.086543 | | 1 1 3 1 | 3 4 1 5 | 30 48 | 1816 | -0.105667 | | 1 1 3 1 | 5 4 1 5 | 32 48 | 1818 | 0.046918 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9806 Printed all single excitations greater than 0.195941 Printed all double excitations greater than 0.040088 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 6498 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 21 Start vector guessed from diagonal ... selected element no. 16 Start vector guessed from diagonal ... selected element no. 28 SYMMETRY CLASS NR. 3 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2321221082 6.3163638689 2 0.4481485692 12.1947428990 3 0.6471979786 17.6111528561 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -112.823633016898427 @@ 3 2 -112.607606555888111 @@ 3 3 -112.408557146446796 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.3164 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2844 % Double Excitation Contribution (+/-): 0.1988 % / 0.5168 % ||T1||/||T2|| : 11.7788 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 5 | 21 | | 0.979099 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 6 1 3 | 5 28 | (-) 1031 | -0.025202 | | 3 1 1 1 | 5 6 2 3 | 10 28 | (-) 1036 | -0.018877 | | 4 1 2 1 | 1 3 1 4 | 26 36 | (-) 1356 | -0.022466 | | 2 2 3 1 | 1 5 1 4 | 16 20 | (+) 2866 | -0.018789 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9800 Printed all single excitations greater than 0.199283 Printed all double excitations greater than 0.016919 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.1947 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.1083 % Double Excitation Contribution (+/-): 0.5487 % / 1.3430 % ||T1||/||T2|| : 7.2016 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 4 | 16 | | 0.973364 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 6 1 3 | 5 28 | (-) 1031 | 0.048866 | | 3 1 1 1 | 5 6 2 3 | 10 28 | (-) 1036 | 0.045285 | | 4 1 2 1 | 1 3 1 4 | 26 36 | (-) 1356 | -0.037818 | | 1 1 3 1 | 4 3 1 4 | 31 36 | (-) 1361 | -0.027591 | | 2 2 3 1 | 1 5 1 4 | 16 20 | (+) 2866 | 0.042142 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9777 Printed all single excitations greater than 0.198099 Printed all double excitations greater than 0.027508 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.6112 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8478 % Double Excitation Contribution (+/-): 0.3086 % / 0.8436 % ||T1||/||T2|| : 9.2623 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 28 | | 0.978662 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 4 5 5 | 25 48 | (-) 1811 | 0.041859 | | 1 1 3 1 | 3 4 1 5 | 30 48 | (-) 1816 | 0.046379 | | 2 1 3 2 | 1 5 1 1 | 16 30 | (+) 3066 | 0.035771 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9813 Printed all single excitations greater than 0.198844 Printed all double excitations greater than 0.021468 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 2764 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 16 Start vector guessed from diagonal ... selected element no. 11 Start vector guessed from diagonal ... selected element no. 17 SYMMETRY CLASS NR. 4 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3648919951 9.9292162749 2 0.3771847881 10.2637201866 3 0.8843069541 24.0632162875 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -112.690863129925120 @@ 4 2 -112.678570336984762 @@ 4 3 -112.171448170967878 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.9292 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.3702 % Double Excitation Contribution : 3.6298 % ||T1||/||T2|| : 5.1526 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 16 | | 0.685051 | | 3 2 | 1 1 | 11 | | -0.685043 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 3 3 4 | 6 36 | 2150 | 0.065470 | | 3 1 2 1 | 1 3 1 4 | 11 36 | 2155 | 0.065470 | | 3 1 2 1 | 1 8 1 5 | 11 52 | 2475 | -0.065471 | | 2 1 3 1 | 1 8 1 5 | 16 52 | 2480 | -0.065470 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9776 Printed all single excitations greater than 0.196337 Printed all double excitations greater than 0.038104 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.2637 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.6216 % Double Excitation Contribution : 4.3784 % ||T1||/||T2|| : 4.6733 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 16 | | 0.683260 | | 3 2 | 1 1 | 11 | | 0.683275 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 3 3 4 | 6 36 | 2150 | -0.076166 | | 3 1 2 1 | 1 3 1 4 | 11 36 | 2155 | -0.070005 | | 3 1 2 1 | 1 8 1 5 | 11 52 | 2475 | -0.070003 | | 2 1 3 1 | 1 8 1 5 | 16 52 | 2480 | -0.076165 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9773 Printed all single excitations greater than 0.195573 Printed all double excitations greater than 0.041849 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 24.0632 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.0545 % Double Excitation Contribution : 6.9455 % ||T1||/||T2|| : 3.6603 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 2 1 | 17 | | 0.674026 | | 3 2 | 2 1 | 12 | | 0.674049 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 1 6 1 4 | 11 39 | 2215 | -0.099044 | | 2 1 3 1 | 1 6 1 4 | 16 39 | 2220 | -0.098125 | | 2 1 3 1 | 1 11 1 5 | 16 55 | 2540 | -0.098122 | | 4 2 1 2 | 1 1 1 1 | 1 56 | 2545 | -0.099040 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9734 Printed all single excitations greater than 0.192930 Printed all double excitations greater than 0.052708 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 5508 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 16 Start vector guessed from diagonal ... selected element no. 11 Start vector guessed from diagonal ... selected element no. 17 SYMMETRY CLASS NR. 4 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3350783582 9.1179459450 2 0.3619266568 9.8485253143 3 0.8806776143 23.9644569287 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -112.720676766878881 @@ 4 2 -112.693828468253429 @@ 4 3 -112.175077510733814 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.1179 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0269 % Double Excitation Contribution (+/-): 0.2004 % / 0.7727 % ||T1||/||T2|| : 10.0880 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 16 | | 0.692700 | | 3 2 | 1 1 | 11 | | 0.692694 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 3 3 4 | 6 36 | (-) 2150 | 0.030289 | | 3 1 2 1 | 1 3 1 4 | 11 36 | (-) 2155 | 0.027207 | | 3 1 2 1 | 1 8 1 5 | 11 52 | (-) 2475 | 0.027206 | | 2 1 3 1 | 1 8 1 5 | 16 52 | (-) 2480 | 0.030289 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9813 Printed all single excitations greater than 0.199025 Printed all double excitations greater than 0.019729 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.8485 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7759 % Double Excitation Contribution (+/-): 0.2269 % / 0.9972 % ||T1||/||T2|| : 8.9829 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 16 | | 0.693525 | | 3 2 | 1 1 | 11 | | -0.693525 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 3 3 4 | 6 36 | (-) 2150 | -0.036151 | | 3 1 2 1 | 1 3 1 4 | 11 36 | (-) 2155 | -0.029915 | | 3 1 2 1 | 1 8 1 5 | 11 52 | (-) 2475 | 0.029916 | | 2 1 3 1 | 1 8 1 5 | 16 52 | (-) 2480 | 0.036151 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9830 Printed all single excitations greater than 0.198772 Printed all double excitations greater than 0.022128 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 23.9645 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9814 % Double Excitation Contribution (+/-): 0.4572 % / 1.5614 % ||T1||/||T2|| : 6.9670 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 2 1 | 17 | | 0.690774 | | 3 2 | 2 1 | 12 | | 0.690759 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 2 3 1 4 | 12 36 | (+) 2156 | 0.031391 | | 3 1 2 1 | 1 6 1 4 | 11 39 | (-) 2215 | 0.047437 | | 2 1 3 1 | 1 6 1 4 | 16 39 | (-) 2220 | 0.046944 | | 2 1 3 1 | 1 11 1 5 | 16 55 | (+) 2540 | -0.031392 | | 2 1 3 1 | 1 11 1 5 | 16 55 | (-) 2540 | 0.046944 | | 4 2 1 2 | 1 1 1 1 | 1 56 | (-) 2545 | 0.047438 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9824 Printed all single excitations greater than 0.197971 Printed all double excitations greater than 0.028415 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 65 Number of t2 amplitudes : 3837 Total number of amplitudes in ccsd : 3902 Iter. 1: Coupled cluster RSTAR energy : -113.0557551250646071 Iter. 1: Coupled cluster CCSD energy : -113.0415628370374748 Iter. 2: Coupled cluster CCSD energy : -113.0497624718631755 Iter. 3: Coupled cluster CCSD energy : -113.0520408363451708 Iter. 4: Coupled cluster CCSD energy : -113.0521913651761992 Iter. 5: Coupled cluster CCSD energy : -113.0522267295482521 Iter. 6: Coupled cluster CCSD energy : -113.0522133366614099 Iter. 7: Coupled cluster CCSD energy : -113.0522100258715454 Iter. 8: Coupled cluster CCSD energy : -113.0522092543559154 Iter. 9: Coupled cluster CCSD energy : -113.0522089396073966 Iter. 10: Coupled cluster CCSD energy : -113.0522089225904523 Iter. 11: Coupled cluster CCSD energy : -113.0522088680280035 Iter. 12: Coupled cluster CCSD energy : -113.0522088688654918 CCSD energy converged to within 0.10D-07 is -113.052208868865 Final 2-norm of the CC vector function: 8.90121041D-08 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -112.7434585817 Total RSTAR energy: -113.0557551251 Total CCSD energy: -113.0522088689 +--------------------------------------------+ ! Calculating singlet intermediates for CCLR ! +--------------------------------------------+ E-intermediates calculated Fock-intermediate calculated Gamma-intermediate calculated BF-intermediate calculated C-intermediate calculated D-intermediate calculated +--------------------------------------------+ ! Calculating triplet intermediates for CCLR ! +--------------------------------------------+ Triplet D and CD intermediate calculated ******************************************************************* * * *---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------* * * *---------- CALCULATION OF EXCITATION ENERGIES >---------* * * ******************************************************************* +---------------------------+ ! CCSD Excitation Energies ! +---------------------------+ -------------------------- Symmetry class Nr.: 1 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 3902 Converging for 3 roots. Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 1 MULTIPLICITY 1 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3570698193 9.7163640430 2 0.5204135447 14.1611729133 3 0.6095653662 16.5871173806 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -112.695139049556403 @@ 1 2 -112.531795324150195 @@ 1 3 -112.442643502669767 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.7164 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.5201 % Double Excitation Contribution : 5.4799 % ||T1||/||T2|| : 4.1531 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 56 | | -0.678342 | | 3 3 | 1 1 | 61 | | 0.678342 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 1 1 1 1 | 56 56 | 1596 | 0.102860 | | 3 3 3 3 | 1 1 1 1 | 61 61 | 1891 | -0.102860 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9703 Printed all single excitations greater than 0.194443 Printed all double excitations greater than 0.046818 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.1612 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.6382 % Double Excitation Contribution : 6.3618 % ||T1||/||T2|| : 3.8365 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 45 | | 0.371792 | | 2 2 | 1 1 | 56 | | 0.609151 | | 3 3 | 1 1 | 61 | | 0.609151 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 1 1 1 1 | 56 56 | 1596 | -0.094439 | | 3 2 3 2 | 1 1 1 1 | 61 56 | 1886 | -0.098512 | | 3 3 3 3 | 1 1 1 1 | 61 61 | 1891 | -0.094439 | | 2 3 3 2 | 1 1 1 1 | 16 11 | 3758 | -0.059370 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9547 Printed all single excitations greater than 0.193534 Printed all double excitations greater than 0.050445 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.5871 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.7803 % Double Excitation Contribution : 7.2197 % ||T1||/||T2|| : 3.5848 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 45 | | 0.880498 | | 2 2 | 1 1 | 56 | | -0.256241 | | 3 3 | 1 1 | 61 | | -0.256241 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 5 5 | 46 45 | 1080 | 0.100850 | | 2 1 2 1 | 1 1 1 4 | 56 34 | 1574 | 0.054053 | | 2 1 2 1 | 1 1 1 5 | 56 45 | 1585 | 0.064455 | | 3 1 3 1 | 1 1 1 4 | 61 34 | 1864 | 0.054053 | | 3 1 3 1 | 1 1 1 5 | 61 45 | 1875 | 0.064455 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9648 Printed all single excitations greater than 0.192645 Printed all double excitations greater than 0.053739 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 7739 Converging for 3 roots. Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 1 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2865079128 7.7962768947 2 0.3222885460 8.7699174504 3 0.5489977889 14.9389897637 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -112.765700956054417 @@ 1 2 -112.729920322911539 @@ 1 3 -112.503211079981838 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.7963 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0405 % Double Excitation Contribution (+/-): 0.4647 % / 0.4948 % ||T1||/||T2|| : 10.1597 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 56 | | 0.689729 | | 3 3 | 1 1 | 61 | | 0.689729 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 61 56 | (+) 1886 | -0.050572 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9767 Printed all single excitations greater than 0.199038 Printed all double excitations greater than 0.019591 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.7699 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7846 % Double Excitation Contribution (+/-): 0.1497 % / 1.0657 % ||T1||/||T2|| : 9.0154 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 56 | | -0.691320 | | 3 3 | 1 1 | 61 | | 0.691320 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 61 56 | (-) 1886 | 0.069421 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9801 Printed all single excitations greater than 0.198781 Printed all double excitations greater than 0.022049 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.9390 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3152 % Double Excitation Contribution (+/-): 0.2213 % / 1.4634 % ||T1||/||T2|| : 7.6391 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 45 | | 0.979184 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 5 5 | 46 45 | (-) 1080 | 0.034395 | | 2 1 2 1 | 1 1 1 4 | 56 34 | (-) 1574 | 0.028490 | | 2 1 2 1 | 1 1 1 5 | 56 45 | (-) 1585 | 0.037617 | | 2 1 2 1 | 2 1 1 5 | 57 45 | (-) 1641 | -0.026167 | | 3 1 3 1 | 1 1 1 4 | 61 34 | (-) 1864 | 0.028490 | | 3 1 3 1 | 1 1 1 5 | 61 45 | (-) 1875 | 0.037617 | | 3 1 3 1 | 2 1 1 5 | 62 45 | (-) 1936 | -0.026167 | | 1 2 2 1 | 1 1 1 5 | 26 21 | (-) 2491 | -0.033202 | | 1 3 3 1 | 1 1 1 5 | 28 21 | (-) 3285 | -0.033202 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9839 Printed all single excitations greater than 0.198308 Printed all double excitations greater than 0.025960 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 3268 Converging for 3 roots. Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 2 MULTIPLICITY 1 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3140461754 8.5456311398 2 0.5077895981 13.8176578524 3 0.6678539250 18.1732297486 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -112.738162693416498 @@ 2 2 -112.544419270739709 @@ 2 3 -112.384354943893101 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.5456 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.6360 % Double Excitation Contribution : 5.3640 % ||T1||/||T2|| : 4.2003 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 5 | 21 | | 0.944551 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 6 1 3 | 5 28 | 1031 | 0.098859 | | 2 1 1 1 | 5 6 2 3 | 10 28 | 1036 | 0.065500 | | 1 1 2 1 | 1 3 1 4 | 26 36 | 1356 | 0.077704 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9551 Printed all single excitations greater than 0.194562 Printed all double excitations greater than 0.046321 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.8177 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 83.8018 % Double Excitation Contribution : 16.1982 % ||T1||/||T2|| : 2.2745 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 4 | 16 | | 0.891917 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 1 3 1 4 | 26 36 | 1356 | 0.275323 | | 1 1 2 1 | 6 3 1 4 | 31 36 | 1361 | 0.137406 | | 3 1 2 3 | 1 3 1 1 | 11 30 | 3061 | 0.144396 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9545 Printed all single excitations greater than 0.183087 Printed all double excitations greater than 0.080494 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 18.1732 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.0250 % Double Excitation Contribution : 8.9750 % ||T1||/||T2|| : 3.1847 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 26 | | 0.943209 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 4 1 2 5 | 9 45 | 1681 | -0.120674 | | 2 1 1 1 | 4 1 3 5 | 14 45 | 1686 | -0.077048 | | 1 1 2 1 | 6 3 1 4 | 31 36 | 1361 | 0.060354 | | 4 3 1 1 | 1 1 1 5 | 1 21 | 2871 | -0.154341 | | 3 1 2 3 | 1 3 1 1 | 11 30 | 3061 | 0.081363 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9717 Printed all single excitations greater than 0.190814 Printed all double excitations greater than 0.059917 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 6498 Converging for 3 roots. Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 2 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2301025193 6.2614080612 2 0.4479125781 12.1883212559 3 0.6095754146 16.5873908110 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -112.822106349535630 @@ 2 2 -112.604296290737636 @@ 2 3 -112.442633454287417 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.2614 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9907 % Double Excitation Contribution (+/-): 0.1687 % / 0.8406 % ||T1||/||T2|| : 9.9035 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 5 | 21 | | 0.976625 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 6 2 3 | 10 28 | (-) 1036 | -0.028491 | | 2 1 1 1 | 1 3 4 4 | 16 36 | (-) 1346 | -0.022211 | | 1 1 2 1 | 6 3 1 4 | 31 36 | (-) 1361 | -0.034174 | | 3 1 2 3 | 1 3 1 1 | 11 30 | (-) 3061 | -0.031610 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9784 Printed all single excitations greater than 0.198988 Printed all double excitations greater than 0.020093 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.1883 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7589 % Double Excitation Contribution (+/-): 0.3555 % / 1.8856 % ||T1||/||T2|| : 6.6046 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 4 | 16 | | 0.970260 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 6 1 3 | 5 28 | (-) 1031 | 0.046986 | | 2 1 1 1 | 5 6 2 3 | 10 28 | (-) 1036 | 0.042082 | | 1 1 2 1 | 6 3 1 4 | 31 36 | (-) 1361 | -0.065043 | | 3 1 2 3 | 1 3 1 1 | 11 30 | (-) 3061 | -0.046965 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9756 Printed all single excitations greater than 0.197746 Printed all double excitations greater than 0.029941 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.5874 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 21.0057 % Double Excitation Contribution (+/-): 12.2677 % / 66.7266 % ||T1||/||T2|| : 0.5157 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 26 | | 0.401216 | | 2 1 | 1 4 | 16 | | 0.119189 | | 2 1 | 1 5 | 21 | | 0.101056 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 1 3 1 4 | 26 36 | (-) 1356 | -0.461745 | | 1 1 2 1 | 6 3 1 4 | 31 36 | (+) 1361 | -0.330086 | | 3 1 2 3 | 1 3 1 1 | 11 30 | (-) 3061 | 0.610736 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9384 Printed all single excitations greater than 0.091664 Printed all double excitations greater than 0.177757 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 3268 Converging for 3 roots. Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 3 MULTIPLICITY 1 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3140461754 8.5456311398 2 0.5077895981 13.8176578524 3 0.6678539250 18.1732297486 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -112.738162693416498 @@ 3 2 -112.544419270739724 @@ 3 3 -112.384354943893101 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.5456 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.6360 % Double Excitation Contribution : 5.3640 % ||T1||/||T2|| : 4.2003 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 5 | 21 | | 0.944551 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 6 1 3 | 5 28 | 1031 | 0.065500 | | 3 1 1 1 | 5 6 2 3 | 10 28 | 1036 | 0.098859 | | 1 1 3 1 | 4 3 1 4 | 31 36 | 1361 | 0.077704 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9551 Printed all single excitations greater than 0.194562 Printed all double excitations greater than 0.046321 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.8177 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 83.8018 % Double Excitation Contribution : 16.1982 % ||T1||/||T2|| : 2.2745 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 4 | 16 | | 0.891917 | +-----------------------------------------------------------------------------+ | 4 1 2 1 | 1 3 1 4 | 26 36 | 1356 | 0.137406 | | 1 1 3 1 | 4 3 1 4 | 31 36 | 1361 | 0.275323 | | 4 2 1 1 | 1 1 1 5 | 1 21 | 2871 | 0.144396 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9545 Printed all single excitations greater than 0.183087 Printed all double excitations greater than 0.080494 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 18.1732 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.0250 % Double Excitation Contribution : 8.9750 % ||T1||/||T2|| : 3.1847 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 28 | | 0.943209 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 4 5 5 | 25 48 | 1811 | -0.077048 | | 4 1 2 1 | 1 3 1 4 | 26 36 | 1356 | 0.060354 | | 1 1 3 1 | 3 4 1 5 | 30 48 | 1816 | -0.120674 | | 4 2 1 1 | 1 1 1 5 | 1 21 | 2871 | 0.081363 | | 3 1 2 2 | 1 5 1 1 | 11 30 | 3061 | -0.154341 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9717 Printed all single excitations greater than 0.190814 Printed all double excitations greater than 0.059917 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 6498 Converging for 3 roots. Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 3 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2301025193 6.2614080612 2 0.4479125781 12.1883212559 3 0.6095754146 16.5873908110 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -112.822106349535645 @@ 3 2 -112.604296290737636 @@ 3 3 -112.442633454287417 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.2614 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9907 % Double Excitation Contribution (+/-): 0.1687 % / 0.8406 % ||T1||/||T2|| : 9.9035 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 5 | 21 | | 0.976625 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 6 1 3 | 5 28 | (-) 1031 | -0.028491 | | 3 1 1 1 | 1 3 4 4 | 16 36 | (-) 1346 | -0.022211 | | 4 1 2 1 | 1 3 1 4 | 26 36 | (-) 1356 | -0.034174 | | 4 2 1 1 | 1 1 1 5 | 1 21 | (-) 2871 | -0.031610 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9784 Printed all single excitations greater than 0.198988 Printed all double excitations greater than 0.020093 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.1883 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7589 % Double Excitation Contribution (+/-): 0.3555 % / 1.8856 % ||T1||/||T2|| : 6.6046 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 4 | 16 | | 0.970260 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 6 1 3 | 5 28 | (-) 1031 | 0.042082 | | 3 1 1 1 | 5 6 2 3 | 10 28 | (-) 1036 | 0.046986 | | 4 1 2 1 | 1 3 1 4 | 26 36 | (-) 1356 | -0.065043 | | 4 2 1 1 | 1 1 1 5 | 1 21 | (-) 2871 | -0.046965 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9756 Printed all single excitations greater than 0.197746 Printed all double excitations greater than 0.029941 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.5874 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 21.0057 % Double Excitation Contribution (+/-): 12.2677 % / 66.7266 % ||T1||/||T2|| : 0.5157 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 28 | | 0.401216 | | 3 1 | 1 4 | 16 | | 0.119189 | | 3 1 | 1 5 | 21 | | 0.101056 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 4 3 1 4 | 31 36 | (-) 1361 | -0.461745 | | 4 2 1 1 | 1 1 1 5 | 1 21 | (+) 2871 | 0.330086 | | 4 2 1 1 | 1 1 1 5 | 1 21 | (-) 2871 | 0.610736 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9384 Printed all single excitations greater than 0.091664 Printed all double excitations greater than 0.177757 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 2764 Converging for 3 roots. Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 4 MULTIPLICITY 1 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3522200242 9.5843944055 2 0.3570698521 9.7163649365 3 0.7087990446 19.2874031308 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -112.699988844645034 @@ 4 2 -112.695139016719651 @@ 4 3 -112.343409824244191 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.5844 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.6690 % Double Excitation Contribution : 5.3310 % ||T1||/||T2|| : 4.2140 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 16 | | 0.678268 | | 3 2 | 1 1 | 11 | | -0.678268 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 3 3 4 | 6 36 | 2150 | 0.085977 | | 3 1 2 1 | 1 3 1 4 | 11 36 | 2155 | 0.085977 | | 3 1 2 1 | 1 8 1 5 | 11 52 | 2475 | -0.085977 | | 2 1 3 1 | 1 8 1 5 | 16 52 | 2480 | -0.085977 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9745 Printed all single excitations greater than 0.194596 Printed all double excitations greater than 0.046178 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.7164 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.0656 % Double Excitation Contribution : 7.9344 % ||T1||/||T2|| : 3.4064 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 16 | | 0.669476 | | 3 2 | 1 1 | 11 | | 0.669476 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 5 | 21 21 | 781 | 0.088007 | | 4 1 1 1 | 2 3 3 4 | 6 36 | 2150 | -0.106732 | | 3 1 2 1 | 1 3 1 4 | 11 36 | 2155 | -0.096306 | | 3 1 2 1 | 1 8 1 5 | 11 52 | 2475 | -0.096306 | | 2 1 3 1 | 1 8 1 5 | 16 52 | 2480 | -0.106732 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9724 Printed all single excitations greater than 0.191902 Printed all double excitations greater than 0.056336 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.2874 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.3346 % Double Excitation Contribution : 98.6654 % ||T1||/||T2|| : 0.1163 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 16 | | 0.043636 | | 3 2 | 1 1 | 11 | | 0.043636 | | 4 1 | 1 4 | 7 | | 0.031525 | | 4 1 | 1 5 | 9 | | -0.091518 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 4 | 21 16 | 591 | 0.226366 | | 3 2 1 1 | 1 1 4 5 | 16 21 | 776 | 0.226366 | | 3 2 1 1 | 1 1 5 5 | 21 21 | 781 | -0.886305 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9493 Printed all single excitations greater than 0.023105 Printed all double excitations greater than 0.198661 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 5508 Converging for 3 roots. Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 4 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3222833456 8.7697759415 2 0.3434886919 9.3468027664 3 0.6636258811 18.0581788211 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -112.729925523267582 @@ 4 2 -112.708720176991719 @@ 4 3 -112.388582987807908 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.7698 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7844 % Double Excitation Contribution (+/-): 0.1498 % / 1.0658 % ||T1||/||T2|| : 9.0148 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 16 | | 0.691320 | | 3 2 | 1 1 | 11 | | 0.691320 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 3 3 4 | 6 36 | (-) 2150 | 0.039244 | | 3 1 2 1 | 1 3 1 4 | 11 36 | (-) 2155 | 0.030181 | | 3 1 2 1 | 1 8 1 5 | 11 52 | (-) 2475 | 0.030181 | | 2 1 3 1 | 1 8 1 5 | 16 52 | (-) 2480 | 0.039244 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9802 Printed all single excitations greater than 0.198781 Printed all double excitations greater than 0.022051 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.3468 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0737 % Double Excitation Contribution (+/-): 0.1660 % / 1.7602 % ||T1||/||T2|| : 7.1354 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 16 | | 0.690372 | | 3 2 | 1 1 | 11 | | -0.690372 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 5 | 21 21 | (-) 781 | 0.045838 | | 4 1 1 1 | 2 3 3 4 | 6 36 | (-) 2150 | -0.049833 | | 3 1 2 1 | 1 3 1 4 | 11 36 | (-) 2155 | -0.035015 | | 3 1 2 1 | 1 8 1 5 | 11 52 | (-) 2475 | 0.035015 | | 2 1 3 1 | 1 8 1 5 | 16 52 | (-) 2480 | 0.049833 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9812 Printed all single excitations greater than 0.198064 Printed all double excitations greater than 0.027758 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 18.0582 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.7016 % Double Excitation Contribution (+/-): 7.0282 % / 91.2702 % ||T1||/||T2|| : 0.1316 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 16 | | 0.090382 | | 3 2 | 1 1 | 11 | | -0.090382 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 4 | 21 16 | (-) 591 | 0.222572 | | 3 2 1 1 | 1 1 4 5 | 16 21 | (+) 776 | -0.246590 | | 3 2 1 1 | 1 1 4 5 | 16 21 | (-) 776 | 0.222572 | | 3 2 1 1 | 1 1 5 5 | 21 21 | (-) 781 | -0.843174 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9419 Printed all single excitations greater than 0.026089 Printed all double excitations greater than 0.198291 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 65 Number of t2 amplitudes : 3837 Total number of amplitudes in ccsd : 3902 Iter. 1: Coupled cluster RSTAR energy : -113.0522088688654918 Iter. 1: Coupled cluster CC3 energy : -113.0667238544640156 Iter. 2: Coupled cluster CC3 energy : -113.0653362092192111 Iter. 3: Coupled cluster CC3 energy : -113.0658618046844737 Iter. 4: Coupled cluster CC3 energy : -113.0659958593117693 Iter. 5: Coupled cluster CC3 energy : -113.0659932621371553 Iter. 6: Coupled cluster CC3 energy : -113.0659988757558949 Iter. 7: Coupled cluster CC3 energy : -113.0659994724074267 Iter. 8: Coupled cluster CC3 energy : -113.0659995446058304 Iter. 9: Coupled cluster CC3 energy : -113.0659995519036443 CC3 energy converged to within 0.10D-07 is -113.065999551904 Final 2-norm of the CC vector function: 6.18164391D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -112.7434585817 Total RSTAR energy: -113.0522088689 Total CC3 energy: -113.0659995519 +--------------------------------------------+ ! Calculating singlet intermediates for CCLR ! +--------------------------------------------+ E-intermediates calculated Fock-intermediate calculated Gamma-intermediate calculated BF-intermediate calculated C-intermediate calculated D-intermediate calculated +--------------------------------------------+ ! Calculating triplet intermediates for CCLR ! +--------------------------------------------+ Triplet D and CD intermediate calculated ******************************************************************* * * *---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------* * * *---------- CALCULATION OF EXCITATION ENERGIES >---------* * * ******************************************************************* +--------------------------+ ! CC3 Excitation Energies ! +--------------------------+ -------------------------- Symmetry class Nr.: 1 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 3902 Converging for 3 roots. Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 1 MULTIPLICITY 1 CC3 excitation energies with Omega= 0.609565 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3573681752 9.7244827211 2 0.5146659413 14.0047726691 3 0.5997484963 16.3199867610 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -112.708631376654424 @@ 1 2 -112.551333610580741 @@ 1 3 -112.466251055645969 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.7245 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.3862 % Double Excitation Contribution : 6.6138 % ||T1||/||T2|| : 3.7576 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 56 | | -0.674542 | | 3 3 | 1 1 | 61 | | 0.674542 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 1 1 1 1 | 56 56 | 1596 | 0.115375 | | 3 3 3 3 | 1 1 1 1 | 61 61 | 1891 | -0.115375 | | 2 2 1 1 | 1 1 5 5 | 21 21 | 2376 | -0.054112 | | 3 3 1 1 | 1 1 5 5 | 21 21 | 3117 | 0.054112 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9708 Printed all single excitations greater than 0.193273 Printed all double excitations greater than 0.051435 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.0048 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.1699 % Double Excitation Contribution : 8.8301 % ||T1||/||T2|| : 3.2132 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 45 | | 0.382048 | | 2 2 | 1 1 | 56 | | 0.596425 | | 3 3 | 1 1 | 61 | | 0.596425 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 1 1 1 1 | 56 56 | 1596 | -0.115518 | | 3 2 3 2 | 1 1 1 1 | 61 56 | 1886 | -0.126276 | | 3 3 3 3 | 1 1 1 1 | 61 61 | 1891 | -0.115518 | | 2 3 3 2 | 1 1 1 1 | 16 11 | 3758 | -0.080077 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9521 Printed all single excitations greater than 0.190966 Printed all double excitations greater than 0.059431 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.3200 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.2568 % Double Excitation Contribution : 9.7432 % ||T1||/||T2|| : 3.0436 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 45 | | 0.879725 | | 2 2 | 1 1 | 56 | | -0.234282 | | 3 3 | 1 1 | 61 | | -0.234282 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 5 5 | 46 45 | 1080 | 0.106556 | | 2 1 2 1 | 1 1 1 5 | 56 45 | 1585 | 0.074176 | | 3 1 3 1 | 1 1 1 5 | 61 45 | 1875 | 0.074176 | | 2 2 1 1 | 1 1 5 5 | 21 21 | 2376 | -0.084650 | | 1 2 2 1 | 1 1 1 5 | 26 21 | 2491 | 0.063740 | | 3 3 1 1 | 1 1 5 5 | 21 21 | 3117 | -0.084650 | | 1 3 3 1 | 1 1 1 5 | 28 21 | 3285 | 0.063740 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9636 Printed all single excitations greater than 0.190007 Printed all double excitations greater than 0.062428 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= 0.599748 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.357394 9.725190 2 0.514657 14.004524 3 0.599791 16.321132 Converged root to diff. -0.000042 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 3 -112.466208983977353 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.7252 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.3912 % Double Excitation Contribution : 6.6088 % ||T1||/||T2|| : 3.7592 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 56 | | -0.674559 | | 3 3 | 1 1 | 61 | | 0.674559 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 1 1 1 1 | 56 56 | 1596 | 0.115320 | | 3 3 3 3 | 1 1 1 1 | 61 61 | 1891 | -0.115320 | | 2 2 1 1 | 1 1 5 5 | 21 21 | 2376 | -0.054090 | | 3 3 1 1 | 1 1 5 5 | 21 21 | 3117 | 0.054090 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9708 Printed all single excitations greater than 0.193278 Printed all double excitations greater than 0.051415 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.0045 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.1850 % Double Excitation Contribution : 8.8150 % ||T1||/||T2|| : 3.2162 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 45 | | 0.381688 | | 2 2 | 1 1 | 56 | | 0.596600 | | 3 3 | 1 1 | 61 | | 0.596600 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 1 1 1 1 | 56 56 | 1596 | -0.115403 | | 3 2 3 2 | 1 1 1 1 | 61 56 | 1886 | -0.126054 | | 3 3 3 3 | 1 1 1 1 | 61 61 | 1891 | -0.115403 | | 2 3 3 2 | 1 1 1 1 | 16 11 | 3758 | -0.080042 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9521 Printed all single excitations greater than 0.190982 Printed all double excitations greater than 0.059380 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.3211 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.2689 % Double Excitation Contribution : 9.7311 % ||T1||/||T2|| : 3.0457 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 45 | | 0.879881 | | 2 2 | 1 1 | 56 | | -0.234137 | | 3 3 | 1 1 | 61 | | -0.234137 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 5 5 | 46 45 | 1080 | 0.106542 | | 2 1 2 1 | 1 1 1 5 | 56 45 | 1585 | 0.074163 | | 3 1 3 1 | 1 1 1 5 | 61 45 | 1875 | 0.074163 | | 2 2 1 1 | 1 1 5 5 | 21 21 | 2376 | -0.084563 | | 1 2 2 1 | 1 1 1 5 | 26 21 | 2491 | 0.063705 | | 3 3 1 1 | 1 1 5 5 | 21 21 | 3117 | -0.084563 | | 1 3 3 1 | 1 1 1 5 | 28 21 | 3285 | 0.063705 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9636 Printed all single excitations greater than 0.190020 Printed all double excitations greater than 0.062390 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= 0.514657 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.357617 9.731262 2 0.514599 14.002940 Converged root to diff. 0.000058 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -112.551400975012641 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.7313 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.4502 % Double Excitation Contribution : 6.5498 % ||T1||/||T2|| : 3.7772 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 56 | | -0.674771 | | 3 3 | 1 1 | 61 | | 0.674771 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 1 1 1 1 | 56 56 | 1596 | 0.114609 | | 3 3 3 3 | 1 1 1 1 | 61 61 | 1891 | -0.114609 | | 2 2 1 1 | 1 1 5 5 | 21 21 | 2376 | -0.053675 | | 3 3 1 1 | 1 1 5 5 | 21 21 | 3117 | 0.053675 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9709 Printed all single excitations greater than 0.193339 Printed all double excitations greater than 0.051185 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.0029 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.3236 % Double Excitation Contribution : 8.6764 % ||T1||/||T2|| : 3.2443 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 45 | | 0.378909 | | 2 2 | 1 1 | 56 | | 0.598042 | | 3 3 | 1 1 | 61 | | 0.598042 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 1 1 1 1 | 56 56 | 1596 | -0.114330 | | 3 2 3 2 | 1 1 1 1 | 61 56 | 1886 | -0.124189 | | 3 3 3 3 | 1 1 1 1 | 61 61 | 1891 | -0.114330 | | 2 3 3 2 | 1 1 1 1 | 16 11 | 3758 | -0.079427 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9522 Printed all single excitations greater than 0.191127 Printed all double excitations greater than 0.058911 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.357617 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.358000 9.741671 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.358000 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.357999 9.741659 Converged root to diff. 0.000000 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -112.708000154070973 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.7417 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.5451 % Double Excitation Contribution : 6.4549 % ||T1||/||T2|| : 3.8068 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 56 | | -0.675113 | | 3 3 | 1 1 | 61 | | 0.675113 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 1 1 1 1 | 56 56 | 1596 | 0.113497 | | 3 3 3 3 | 1 1 1 1 | 61 61 | 1891 | -0.113497 | | 2 2 1 1 | 1 1 5 5 | 21 21 | 2376 | -0.052924 | | 3 3 1 1 | 1 1 5 5 | 21 21 | 3117 | 0.052924 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9710 Printed all single excitations greater than 0.193437 Printed all double excitations greater than 0.050813 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 7739 Converging for 3 roots. Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 1 MULTIPLICITY 3 CC3 excitation energies with Omega= 0.548998 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2916173010 7.9353104204 2 0.3256478494 8.8613287473 3 0.5400255023 14.6948414264 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -112.774382250880976 @@ 1 2 -112.740351702499396 @@ 1 3 -112.525974049600293 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.9353 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8223 % Double Excitation Contribution (+/-): 0.6345 % / 0.5432 % ||T1||/||T2|| : 9.1602 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 56 | | 0.689339 | | 3 3 | 1 1 | 61 | | 0.689339 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 61 56 | (+) 1886 | -0.062235 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9769 Printed all single excitations greater than 0.198819 Printed all double excitations greater than 0.021705 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.8613 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4872 % Double Excitation Contribution (+/-): 0.1605 % / 1.3523 % ||T1||/||T2|| : 8.0686 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 56 | | -0.690542 | | 3 3 | 1 1 | 61 | | 0.690542 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 61 56 | (-) 1886 | 0.082754 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9801 Printed all single excitations greater than 0.198481 Printed all double excitations greater than 0.024599 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.6948 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9151 % Double Excitation Contribution (+/-): 0.2530 % / 1.8320 % ||T1||/||T2|| : 6.8530 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 45 | | 0.977310 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 5 5 | 46 45 | (-) 1080 | 0.035896 | | 2 1 2 1 | 1 1 1 4 | 56 34 | (-) 1574 | 0.031881 | | 2 1 2 1 | 1 1 1 5 | 56 45 | (-) 1585 | 0.042282 | | 2 1 2 1 | 2 1 1 5 | 57 45 | (-) 1641 | -0.029101 | | 3 1 3 1 | 1 1 1 4 | 61 34 | (-) 1864 | 0.031881 | | 3 1 3 1 | 1 1 1 5 | 61 45 | (-) 1875 | 0.042282 | | 3 1 3 1 | 2 1 1 5 | 62 45 | (-) 1936 | -0.029101 | | 2 2 1 1 | 1 1 5 4 | 21 16 | (-) 2371 | 0.029270 | | 1 2 2 1 | 1 1 1 5 | 26 21 | (-) 2491 | -0.039594 | | 3 3 1 1 | 1 1 5 4 | 21 16 | (-) 3112 | 0.029270 | | 1 3 3 1 | 1 1 1 5 | 28 21 | (-) 3285 | -0.039594 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9842 Printed all single excitations greater than 0.197904 Printed all double excitations greater than 0.028879 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= 0.540026 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.291598 7.934782 2 0.325636 8.860996 3 0.540073 14.696135 Converged root to diff. -0.000048 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 3 -112.525926523132298 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.9348 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8223 % Double Excitation Contribution (+/-): 0.6345 % / 0.5432 % ||T1||/||T2|| : 9.1602 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 56 | | 0.689339 | | 3 3 | 1 1 | 61 | | 0.689339 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 61 56 | (+) 1886 | -0.062235 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9769 Printed all single excitations greater than 0.198819 Printed all double excitations greater than 0.021705 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.8610 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4872 % Double Excitation Contribution (+/-): 0.1605 % / 1.3523 % ||T1||/||T2|| : 8.0686 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 56 | | -0.690542 | | 3 3 | 1 1 | 61 | | 0.690542 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 61 56 | (-) 1886 | 0.082754 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9801 Printed all single excitations greater than 0.198481 Printed all double excitations greater than 0.024599 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.6961 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9158 % Double Excitation Contribution (+/-): 0.2528 % / 1.8314 % ||T1||/||T2|| : 6.8541 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 45 | | 0.977314 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 5 5 | 46 45 | (-) 1080 | 0.035890 | | 2 1 2 1 | 1 1 1 4 | 56 34 | (-) 1574 | 0.031866 | | 2 1 2 1 | 1 1 1 5 | 56 45 | (-) 1585 | 0.042278 | | 2 1 2 1 | 2 1 1 5 | 57 45 | (-) 1641 | -0.029093 | | 3 1 3 1 | 1 1 1 4 | 61 34 | (-) 1864 | 0.031866 | | 3 1 3 1 | 1 1 1 5 | 61 45 | (-) 1875 | 0.042278 | | 3 1 3 1 | 2 1 1 5 | 62 45 | (-) 1936 | -0.029093 | | 2 2 1 1 | 1 1 5 4 | 21 16 | (-) 2371 | 0.029275 | | 1 2 2 1 | 1 1 1 5 | 26 21 | (-) 2491 | -0.039588 | | 3 3 1 1 | 1 1 5 4 | 21 16 | (-) 3112 | 0.029275 | | 1 3 3 1 | 1 1 1 5 | 28 21 | (-) 3285 | -0.039588 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9842 Printed all single excitations greater than 0.197905 Printed all double excitations greater than 0.028874 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= 0.325636 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.291507 7.932313 2 0.325776 8.864825 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= 0.325776 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.291507 7.932319 2 0.325776 8.864829 Converged root to diff. -0.000000 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -112.740223057454472 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.9323 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8514 % Double Excitation Contribution (+/-): 0.6081 % / 0.5404 % ||T1||/||T2|| : 9.2772 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 56 | | 0.689423 | | 3 3 | 1 1 | 61 | | 0.689423 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 61 56 | (+) 1886 | -0.060438 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9769 Printed all single excitations greater than 0.198848 Printed all double excitations greater than 0.021434 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.8648 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5254 % Double Excitation Contribution (+/-): 0.1597 % / 1.3149 % ||T1||/||T2|| : 8.1741 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 56 | | -0.690668 | | 3 3 | 1 1 | 61 | | 0.690668 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 61 56 | (-) 1886 | 0.080940 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9801 Printed all single excitations greater than 0.198520 Printed all double excitations greater than 0.024286 Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.291507 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.291497 7.932046 Converged root to diff. 0.000010 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -112.774502204219743 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.9320 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8553 % Double Excitation Contribution (+/-): 0.6047 % / 0.5400 % ||T1||/||T2|| : 9.2930 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 56 | | 0.689435 | | 3 3 | 1 1 | 61 | | 0.689435 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 61 56 | (+) 1886 | -0.060201 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9769 Printed all single excitations greater than 0.198852 Printed all double excitations greater than 0.021398 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 3268 Converging for 3 roots. Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 2 MULTIPLICITY 1 CC3 excitation energies with Omega= 0.667854 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3093404482 8.4175817869 2 0.4941298700 13.4459577410 3 0.6394134951 17.3993262854 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -112.756659103731252 @@ 2 2 -112.571869681948769 @@ 2 3 -112.426586056758140 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.4176 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.2551 % Double Excitation Contribution : 6.7449 % ||T1||/||T2|| : 3.7183 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 5 | 21 | | 0.941350 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 6 1 3 | 5 28 | 1031 | 0.115668 | | 2 1 1 1 | 5 6 2 3 | 10 28 | 1036 | 0.079937 | | 1 1 2 1 | 1 3 1 4 | 26 36 | 1356 | 0.092604 | | 1 1 2 1 | 6 3 1 4 | 31 36 | 1361 | 0.055177 | | 3 1 2 3 | 1 3 1 1 | 11 30 | 3061 | 0.052752 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9593 Printed all single excitations greater than 0.193137 Printed all double excitations greater than 0.051942 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.4460 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 72.7623 % Double Excitation Contribution : 27.2377 % ||T1||/||T2|| : 1.6344 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 4 | 16 | | 0.834924 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 6 1 3 | 5 28 | 1031 | -0.114134 | | 1 1 2 1 | 1 3 1 4 | 26 36 | 1356 | 0.359974 | | 1 1 2 1 | 6 3 1 4 | 31 36 | 1361 | 0.184854 | | 3 1 2 3 | 1 3 1 1 | 11 30 | 3061 | 0.200992 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9562 Printed all single excitations greater than 0.170602 Printed all double excitations greater than 0.104380 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.3993 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 19.9646 % Double Excitation Contribution : 80.0354 % ||T1||/||T2|| : 0.4994 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 26 | | -0.205524 | | 2 1 | 1 3 | 11 | | -0.092003 | | 2 1 | 1 4 | 16 | | 0.337535 | | 2 1 | 1 5 | 21 | | 0.155600 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 1 3 1 4 | 26 36 | 1356 | -0.412559 | | 4 3 1 1 | 1 1 1 5 | 1 21 | 2871 | 0.361222 | | 3 1 2 3 | 1 3 1 1 | 11 30 | 3061 | -0.617417 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9331 Printed all single excitations greater than 0.089364 Printed all double excitations greater than 0.178925 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= 0.639413 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.309477 8.421296 2 0.494351 13.451986 3 0.639989 17.414996 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= 0.639989 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.309474 8.421226 2 0.494347 13.451867 3 0.639980 17.414739 Converged root to diff. 0.000009 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 3 -112.426019668145642 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.4212 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.2723 % Double Excitation Contribution : 6.7277 % ||T1||/||T2|| : 3.7234 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 5 | 21 | | 0.941374 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 6 1 3 | 5 28 | 1031 | 0.115426 | | 2 1 1 1 | 5 6 2 3 | 10 28 | 1036 | 0.079698 | | 1 1 2 1 | 1 3 1 4 | 26 36 | 1356 | 0.092504 | | 1 1 2 1 | 6 3 1 4 | 31 36 | 1361 | 0.055147 | | 3 1 2 3 | 1 3 1 1 | 11 30 | 3061 | 0.052619 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9593 Printed all single excitations greater than 0.193155 Printed all double excitations greater than 0.051876 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.4519 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 72.9186 % Double Excitation Contribution : 27.0814 % ||T1||/||T2|| : 1.6409 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 4 | 16 | | 0.835758 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 6 1 3 | 5 28 | 1031 | -0.113207 | | 1 1 2 1 | 1 3 1 4 | 26 36 | 1356 | 0.359075 | | 1 1 2 1 | 6 3 1 4 | 31 36 | 1361 | 0.184163 | | 3 1 2 3 | 1 3 1 1 | 11 30 | 3061 | 0.200545 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9562 Printed all single excitations greater than 0.170785 Printed all double excitations greater than 0.104080 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.4147 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 20.0096 % Double Excitation Contribution : 79.9904 % ||T1||/||T2|| : 0.5001 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 26 | | -0.208328 | | 2 1 | 1 3 | 11 | | -0.092211 | | 2 1 | 1 4 | 16 | | 0.336404 | | 2 1 | 1 5 | 21 | | 0.155300 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 1 3 1 4 | 26 36 | 1356 | -0.413856 | | 4 3 1 1 | 1 1 1 5 | 1 21 | 2871 | 0.359960 | | 3 1 2 3 | 1 3 1 1 | 11 30 | 3061 | -0.616777 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9330 Printed all single excitations greater than 0.089464 Printed all double excitations greater than 0.178875 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= 0.494347 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.310126 8.438964 2 0.495399 13.480479 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= 0.495399 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.310122 8.438853 2 0.495391 13.480273 Converged root to diff. 0.000008 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -112.570608636164380 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.4389 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.3535 % Double Excitation Contribution : 6.6465 % ||T1||/||T2|| : 3.7477 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 5 | 21 | | 0.941485 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 6 1 3 | 5 28 | 1031 | 0.114295 | | 2 1 1 1 | 5 6 2 3 | 10 28 | 1036 | 0.078582 | | 1 1 2 1 | 1 3 1 4 | 26 36 | 1356 | 0.091992 | | 1 1 2 1 | 6 3 1 4 | 31 36 | 1361 | 0.054971 | | 3 1 2 3 | 1 3 1 1 | 11 30 | 3061 | 0.052004 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9591 Printed all single excitations greater than 0.193239 Printed all double excitations greater than 0.051562 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.4803 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 73.6534 % Double Excitation Contribution : 26.3466 % ||T1||/||T2|| : 1.6720 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 4 | 16 | | 0.839658 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 6 1 3 | 5 28 | 1031 | -0.109032 | | 1 1 2 1 | 1 3 1 4 | 26 36 | 1356 | 0.354715 | | 1 1 2 1 | 6 3 1 4 | 31 36 | 1361 | 0.180932 | | 3 1 2 3 | 1 3 1 1 | 11 30 | 3061 | 0.198244 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9564 Printed all single excitations greater than 0.171643 Printed all double excitations greater than 0.102658 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.310122 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.310848 8.458610 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.310848 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.310846 8.458545 Converged root to diff. 0.000002 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 1 -112.755153749392477 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.4585 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.4437 % Double Excitation Contribution : 6.5563 % ||T1||/||T2|| : 3.7753 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 5 | 21 | | 0.941628 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 6 1 3 | 5 28 | 1031 | 0.113045 | | 2 1 1 1 | 5 6 2 3 | 10 28 | 1036 | 0.077391 | | 1 1 2 1 | 1 3 1 4 | 26 36 | 1356 | 0.091405 | | 1 1 2 1 | 6 3 1 4 | 31 36 | 1361 | 0.054764 | | 3 1 2 3 | 1 3 1 1 | 11 30 | 3061 | 0.051282 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9589 Printed all single excitations greater than 0.193333 Printed all double excitations greater than 0.051210 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 6498 Converging for 3 roots. Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 2 MULTIPLICITY 3 CC3 excitation energies with Omega= 0.609575 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2256912485 6.1413712748 2 0.4457055109 12.1282639020 3 0.5478433330 14.9075754214 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -112.840308303440025 @@ 2 2 -112.620294040987119 @@ 2 3 -112.518156218895143 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.1414 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7199 % Double Excitation Contribution (+/-): 0.2147 % / 1.0654 % ||T1||/||T2|| : 8.7818 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 5 | 21 | | 0.976380 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 6 2 3 | 10 28 | (-) 1036 | -0.033553 | | 2 1 1 1 | 1 3 4 4 | 16 36 | (-) 1346 | -0.023539 | | 1 1 2 1 | 6 3 1 4 | 31 36 | (+) 1361 | 0.022918 | | 1 1 2 1 | 6 3 1 4 | 31 36 | (-) 1361 | -0.043207 | | 3 1 2 3 | 1 3 1 1 | 11 30 | (-) 3061 | -0.040248 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9793 Printed all single excitations greater than 0.198716 Printed all double excitations greater than 0.022628 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.1283 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.9386 % Double Excitation Contribution (+/-): 0.6621 % / 3.3993 % ||T1||/||T2|| : 4.8603 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 4 | 16 | | 0.959679 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 6 1 3 | 5 28 | (-) 1031 | 0.065730 | | 2 1 1 1 | 5 6 2 3 | 10 28 | (+) 1036 | -0.043587 | | 2 1 1 1 | 5 6 2 3 | 10 28 | (-) 1036 | 0.061818 | | 1 1 2 1 | 6 3 1 4 | 31 36 | (+) 1361 | 0.047467 | | 1 1 2 1 | 6 3 1 4 | 31 36 | (-) 1361 | -0.096142 | | 3 1 2 3 | 1 3 1 1 | 11 30 | (-) 3061 | -0.076241 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9738 Printed all single excitations greater than 0.195897 Printed all double excitations greater than 0.040306 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.9076 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 10.6958 % Double Excitation Contribution (+/-): 14.3735 % / 74.9307 % ||T1||/||T2|| : 0.3461 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 26 | | 0.111050 | | 2 1 | 1 4 | 16 | | 0.235621 | | 2 1 | 1 5 | 21 | | 0.143790 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 1 3 1 4 | 26 36 | (-) 1356 | -0.486592 | | 1 1 2 1 | 6 3 1 4 | 31 36 | (+) 1361 | -0.359719 | | 3 1 2 3 | 1 3 1 1 | 11 30 | (-) 3061 | 0.656201 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9409 Printed all single excitations greater than 0.065409 Printed all double excitations greater than 0.189002 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= 0.547843 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.226002 6.149826 2 0.445830 12.131653 3 0.549115 14.942172 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= 0.549115 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.225997 6.149688 2 0.445837 12.131850 3 0.549090 14.941501 Converged root to diff. 0.000025 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 3 -112.516909483636596 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.1497 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7259 % Double Excitation Contribution (+/-): 0.2136 % / 1.0605 % ||T1||/||T2|| : 8.8027 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 5 | 21 | | 0.976393 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 6 2 3 | 10 28 | (-) 1036 | -0.033427 | | 2 1 1 1 | 1 3 4 4 | 16 36 | (-) 1346 | -0.023518 | | 1 1 2 1 | 6 3 1 4 | 31 36 | (+) 1361 | 0.022834 | | 1 1 2 1 | 6 3 1 4 | 31 36 | (-) 1361 | -0.043066 | | 3 1 2 3 | 1 3 1 1 | 11 30 | (-) 3061 | -0.040063 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9793 Printed all single excitations greater than 0.198722 Printed all double excitations greater than 0.022575 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.1318 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.0154 % Double Excitation Contribution (+/-): 0.6460 % / 3.3386 % ||T1||/||T2|| : 4.9088 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 4 | 16 | | 0.960163 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 6 1 3 | 5 28 | (-) 1031 | 0.064910 | | 2 1 1 1 | 5 6 2 3 | 10 28 | (+) 1036 | -0.042832 | | 2 1 1 1 | 5 6 2 3 | 10 28 | (-) 1036 | 0.060931 | | 1 1 2 1 | 6 3 1 4 | 31 36 | (+) 1361 | 0.046678 | | 1 1 2 1 | 6 3 1 4 | 31 36 | (-) 1361 | -0.095141 | | 3 1 2 3 | 1 3 1 1 | 11 30 | (-) 3061 | -0.075439 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9740 Printed all single excitations greater than 0.195975 Printed all double excitations greater than 0.039923 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.9415 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 10.5749 % Double Excitation Contribution (+/-): 14.3909 % / 75.0342 % ||T1||/||T2|| : 0.3439 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 26 | | 0.112950 | | 2 1 | 1 4 | 16 | | 0.232480 | | 2 1 | 1 5 | 21 | | 0.143020 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 1 3 1 4 | 26 36 | (-) 1356 | -0.486607 | | 1 1 2 1 | 6 3 1 4 | 31 36 | (+) 1361 | -0.359896 | | 3 1 2 3 | 1 3 1 1 | 11 30 | (-) 3061 | 0.656683 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9406 Printed all single excitations greater than 0.065038 Printed all double excitations greater than 0.189130 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= 0.445837 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.226479 6.162804 2 0.446029 12.137074 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= 0.446029 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.226478 6.162786 2 0.446030 12.137103 Converged root to diff. -0.000001 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -112.619969224514136 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.1628 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7354 % Double Excitation Contribution (+/-): 0.2121 % / 1.0526 % ||T1||/||T2|| : 8.8360 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 5 | 21 | | 0.976415 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 6 2 3 | 10 28 | (-) 1036 | -0.033229 | | 2 1 1 1 | 1 3 4 4 | 16 36 | (-) 1346 | -0.023490 | | 1 1 2 1 | 6 3 1 4 | 31 36 | (+) 1361 | 0.022720 | | 1 1 2 1 | 6 3 1 4 | 31 36 | (-) 1361 | -0.042822 | | 3 1 2 3 | 1 3 1 1 | 11 30 | (-) 3061 | -0.039766 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9793 Printed all single excitations greater than 0.198731 Printed all double excitations greater than 0.022491 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.1371 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.1308 % Double Excitation Contribution (+/-): 0.6233 % / 3.2459 % ||T1||/||T2|| : 4.9845 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 4 | 16 | | 0.960892 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 6 1 3 | 5 28 | (-) 1031 | 0.063704 | | 2 1 1 1 | 5 6 2 3 | 10 28 | (+) 1036 | -0.041742 | | 2 1 1 1 | 5 6 2 3 | 10 28 | (-) 1036 | 0.059627 | | 1 1 2 1 | 6 3 1 4 | 31 36 | (+) 1361 | 0.045568 | | 1 1 2 1 | 6 3 1 4 | 31 36 | (-) 1361 | -0.093546 | | 3 1 2 3 | 1 3 1 1 | 11 30 | (-) 3061 | -0.074146 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9742 Printed all single excitations greater than 0.196093 Printed all double excitations greater than 0.039341 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.226478 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.227371 6.187089 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.227371 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.227369 6.187020 Converged root to diff. 0.000003 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 1 -112.838630738651418 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.1870 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7536 % Double Excitation Contribution (+/-): 0.2093 % / 1.0371 % ||T1||/||T2|| : 8.9013 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 5 | 21 | | 0.976446 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 6 2 3 | 10 28 | (-) 1036 | -0.032836 | | 2 1 1 1 | 1 3 4 4 | 16 36 | (-) 1346 | -0.023445 | | 1 1 2 1 | 6 3 1 4 | 31 36 | (+) 1361 | 0.022516 | | 1 1 2 1 | 6 3 1 4 | 31 36 | (-) 1361 | -0.042340 | | 3 1 2 3 | 1 3 1 1 | 11 30 | (-) 3061 | -0.039196 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9792 Printed all single excitations greater than 0.198750 Printed all double excitations greater than 0.022328 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 3268 Converging for 3 roots. Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 3 MULTIPLICITY 1 CC3 excitation energies with Omega= 0.667854 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3093404482 8.4175817869 2 0.4941298700 13.4459577410 3 0.6394134951 17.3993262854 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -112.756659103731252 @@ 3 2 -112.571869681948769 @@ 3 3 -112.426586056758140 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.4176 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.2551 % Double Excitation Contribution : 6.7449 % ||T1||/||T2|| : 3.7183 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 5 | 21 | | 0.941350 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 6 1 3 | 5 28 | 1031 | 0.079937 | | 3 1 1 1 | 5 6 2 3 | 10 28 | 1036 | 0.115668 | | 4 1 2 1 | 1 3 1 4 | 26 36 | 1356 | 0.055177 | | 1 1 3 1 | 4 3 1 4 | 31 36 | 1361 | 0.092604 | | 4 2 1 1 | 1 1 1 5 | 1 21 | 2871 | 0.052752 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9593 Printed all single excitations greater than 0.193137 Printed all double excitations greater than 0.051942 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.4460 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 72.7623 % Double Excitation Contribution : 27.2377 % ||T1||/||T2|| : 1.6344 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 4 | 16 | | 0.834924 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 6 2 3 | 10 28 | 1036 | -0.114134 | | 4 1 2 1 | 1 3 1 4 | 26 36 | 1356 | 0.184854 | | 1 1 3 1 | 4 3 1 4 | 31 36 | 1361 | 0.359974 | | 4 2 1 1 | 1 1 1 5 | 1 21 | 2871 | 0.200992 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9562 Printed all single excitations greater than 0.170602 Printed all double excitations greater than 0.104380 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.3993 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 19.9646 % Double Excitation Contribution : 80.0354 % ||T1||/||T2|| : 0.4994 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 28 | | -0.205524 | | 3 1 | 1 3 | 11 | | -0.092003 | | 3 1 | 1 4 | 16 | | 0.337535 | | 3 1 | 1 5 | 21 | | 0.155600 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 4 3 1 4 | 31 36 | 1361 | -0.412559 | | 4 2 1 1 | 1 1 1 5 | 1 21 | 2871 | -0.617417 | | 3 1 2 2 | 1 5 1 1 | 11 30 | 3061 | 0.361222 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9331 Printed all single excitations greater than 0.089364 Printed all double excitations greater than 0.178925 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= 0.639413 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.309477 8.421296 2 0.494351 13.451986 3 0.639989 17.414996 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= 0.639989 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.309474 8.421226 2 0.494347 13.451867 3 0.639980 17.414739 Converged root to diff. 0.000009 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 3 -112.426019668145628 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.4212 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.2723 % Double Excitation Contribution : 6.7277 % ||T1||/||T2|| : 3.7234 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 5 | 21 | | 0.941374 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 6 1 3 | 5 28 | 1031 | 0.079698 | | 3 1 1 1 | 5 6 2 3 | 10 28 | 1036 | 0.115426 | | 4 1 2 1 | 1 3 1 4 | 26 36 | 1356 | 0.055147 | | 1 1 3 1 | 4 3 1 4 | 31 36 | 1361 | 0.092504 | | 4 2 1 1 | 1 1 1 5 | 1 21 | 2871 | 0.052619 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9593 Printed all single excitations greater than 0.193155 Printed all double excitations greater than 0.051876 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.4519 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 72.9186 % Double Excitation Contribution : 27.0814 % ||T1||/||T2|| : 1.6409 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 4 | 16 | | 0.835758 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 6 2 3 | 10 28 | 1036 | -0.113207 | | 4 1 2 1 | 1 3 1 4 | 26 36 | 1356 | 0.184163 | | 1 1 3 1 | 4 3 1 4 | 31 36 | 1361 | 0.359075 | | 4 2 1 1 | 1 1 1 5 | 1 21 | 2871 | 0.200545 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9562 Printed all single excitations greater than 0.170785 Printed all double excitations greater than 0.104080 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.4147 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 20.0096 % Double Excitation Contribution : 79.9904 % ||T1||/||T2|| : 0.5001 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 28 | | -0.208328 | | 3 1 | 1 3 | 11 | | -0.092211 | | 3 1 | 1 4 | 16 | | 0.336404 | | 3 1 | 1 5 | 21 | | 0.155300 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 4 3 1 4 | 31 36 | 1361 | -0.413856 | | 4 2 1 1 | 1 1 1 5 | 1 21 | 2871 | -0.616777 | | 3 1 2 2 | 1 5 1 1 | 11 30 | 3061 | 0.359960 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9330 Printed all single excitations greater than 0.089464 Printed all double excitations greater than 0.178875 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= 0.494347 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.310126 8.438964 2 0.495399 13.480479 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= 0.495399 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.310122 8.438853 2 0.495391 13.480273 Converged root to diff. 0.000008 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -112.570608636164380 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.4389 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.3535 % Double Excitation Contribution : 6.6465 % ||T1||/||T2|| : 3.7477 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 5 | 21 | | 0.941485 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 6 1 3 | 5 28 | 1031 | 0.078582 | | 3 1 1 1 | 5 6 2 3 | 10 28 | 1036 | 0.114295 | | 4 1 2 1 | 1 3 1 4 | 26 36 | 1356 | 0.054971 | | 1 1 3 1 | 4 3 1 4 | 31 36 | 1361 | 0.091992 | | 4 2 1 1 | 1 1 1 5 | 1 21 | 2871 | 0.052004 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9591 Printed all single excitations greater than 0.193239 Printed all double excitations greater than 0.051562 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.4803 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 73.6534 % Double Excitation Contribution : 26.3466 % ||T1||/||T2|| : 1.6720 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 4 | 16 | | 0.839658 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 6 2 3 | 10 28 | 1036 | -0.109032 | | 4 1 2 1 | 1 3 1 4 | 26 36 | 1356 | 0.180932 | | 1 1 3 1 | 4 3 1 4 | 31 36 | 1361 | 0.354715 | | 4 2 1 1 | 1 1 1 5 | 1 21 | 2871 | 0.198244 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9564 Printed all single excitations greater than 0.171643 Printed all double excitations greater than 0.102658 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.310122 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.310848 8.458610 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.310848 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.310846 8.458545 Converged root to diff. 0.000002 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 1 -112.755153749392477 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.4585 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.4437 % Double Excitation Contribution : 6.5563 % ||T1||/||T2|| : 3.7753 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 5 | 21 | | 0.941628 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 6 1 3 | 5 28 | 1031 | 0.077391 | | 3 1 1 1 | 5 6 2 3 | 10 28 | 1036 | 0.113045 | | 4 1 2 1 | 1 3 1 4 | 26 36 | 1356 | 0.054764 | | 1 1 3 1 | 4 3 1 4 | 31 36 | 1361 | 0.091405 | | 4 2 1 1 | 1 1 1 5 | 1 21 | 2871 | 0.051282 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9589 Printed all single excitations greater than 0.193333 Printed all double excitations greater than 0.051210 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 6498 Converging for 3 roots. Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 3 MULTIPLICITY 3 CC3 excitation energies with Omega= 0.609575 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2256912485 6.1413712748 2 0.4457055109 12.1282639020 3 0.5478433330 14.9075754214 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -112.840308303440011 @@ 3 2 -112.620294040987105 @@ 3 3 -112.518156218895143 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.1414 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7199 % Double Excitation Contribution (+/-): 0.2147 % / 1.0654 % ||T1||/||T2|| : 8.7818 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 5 | 21 | | 0.976380 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 6 1 3 | 5 28 | (-) 1031 | -0.033553 | | 3 1 1 1 | 1 3 4 4 | 16 36 | (-) 1346 | -0.023539 | | 4 1 2 1 | 1 3 1 4 | 26 36 | (-) 1356 | -0.043207 | | 4 2 1 1 | 1 1 1 5 | 1 21 | (+) 2871 | -0.022918 | | 4 2 1 1 | 1 1 1 5 | 1 21 | (-) 2871 | -0.040248 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9793 Printed all single excitations greater than 0.198716 Printed all double excitations greater than 0.022628 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.1283 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.9386 % Double Excitation Contribution (+/-): 0.6621 % / 3.3993 % ||T1||/||T2|| : 4.8603 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 4 | 16 | | 0.959679 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 6 1 3 | 5 28 | (-) 1031 | 0.061818 | | 3 1 1 1 | 5 6 2 3 | 10 28 | (-) 1036 | 0.065730 | | 4 1 2 1 | 1 3 1 4 | 26 36 | (-) 1356 | -0.096142 | | 4 2 1 1 | 1 1 1 5 | 1 21 | (+) 2871 | -0.047467 | | 4 2 1 1 | 1 1 1 5 | 1 21 | (-) 2871 | -0.076241 | | 2 2 3 1 | 1 5 1 4 | 16 20 | (+) 2866 | 0.043587 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9738 Printed all single excitations greater than 0.195897 Printed all double excitations greater than 0.040306 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.9076 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 10.6958 % Double Excitation Contribution (+/-): 14.3735 % / 74.9307 % ||T1||/||T2|| : 0.3461 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 28 | | 0.111050 | | 3 1 | 1 4 | 16 | | 0.235621 | | 3 1 | 1 5 | 21 | | 0.143790 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 4 3 1 4 | 31 36 | (-) 1361 | -0.486592 | | 4 2 1 1 | 1 1 1 5 | 1 21 | (+) 2871 | 0.359719 | | 4 2 1 1 | 1 1 1 5 | 1 21 | (-) 2871 | 0.656201 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9409 Printed all single excitations greater than 0.065409 Printed all double excitations greater than 0.189002 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= 0.547843 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.226002 6.149826 2 0.445830 12.131653 3 0.549115 14.942172 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= 0.549115 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.225997 6.149688 2 0.445837 12.131850 3 0.549090 14.941501 Converged root to diff. 0.000025 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 3 -112.516909483636596 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.1497 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7259 % Double Excitation Contribution (+/-): 0.2136 % / 1.0605 % ||T1||/||T2|| : 8.8027 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 5 | 21 | | 0.976393 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 6 1 3 | 5 28 | (-) 1031 | -0.033427 | | 3 1 1 1 | 1 3 4 4 | 16 36 | (-) 1346 | -0.023518 | | 4 1 2 1 | 1 3 1 4 | 26 36 | (-) 1356 | -0.043066 | | 4 2 1 1 | 1 1 1 5 | 1 21 | (+) 2871 | -0.022834 | | 4 2 1 1 | 1 1 1 5 | 1 21 | (-) 2871 | -0.040063 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9793 Printed all single excitations greater than 0.198722 Printed all double excitations greater than 0.022575 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.1318 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.0154 % Double Excitation Contribution (+/-): 0.6460 % / 3.3386 % ||T1||/||T2|| : 4.9088 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 4 | 16 | | 0.960163 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 6 1 3 | 5 28 | (-) 1031 | 0.060931 | | 3 1 1 1 | 5 6 2 3 | 10 28 | (-) 1036 | 0.064910 | | 4 1 2 1 | 1 3 1 4 | 26 36 | (-) 1356 | -0.095141 | | 4 2 1 1 | 1 1 1 5 | 1 21 | (+) 2871 | -0.046678 | | 4 2 1 1 | 1 1 1 5 | 1 21 | (-) 2871 | -0.075439 | | 2 2 3 1 | 1 5 1 4 | 16 20 | (+) 2866 | 0.042832 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9740 Printed all single excitations greater than 0.195975 Printed all double excitations greater than 0.039923 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.9415 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 10.5749 % Double Excitation Contribution (+/-): 14.3909 % / 75.0342 % ||T1||/||T2|| : 0.3439 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 28 | | 0.112950 | | 3 1 | 1 4 | 16 | | 0.232480 | | 3 1 | 1 5 | 21 | | 0.143020 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 4 3 1 4 | 31 36 | (-) 1361 | -0.486607 | | 4 2 1 1 | 1 1 1 5 | 1 21 | (+) 2871 | 0.359896 | | 4 2 1 1 | 1 1 1 5 | 1 21 | (-) 2871 | 0.656683 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9406 Printed all single excitations greater than 0.065038 Printed all double excitations greater than 0.189130 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= 0.445837 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.226479 6.162804 2 0.446029 12.137074 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= 0.446029 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.226478 6.162786 2 0.446030 12.137103 Converged root to diff. -0.000001 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -112.619969224514122 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.1628 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7354 % Double Excitation Contribution (+/-): 0.2121 % / 1.0526 % ||T1||/||T2|| : 8.8360 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 5 | 21 | | 0.976415 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 6 1 3 | 5 28 | (-) 1031 | -0.033229 | | 3 1 1 1 | 1 3 4 4 | 16 36 | (-) 1346 | -0.023490 | | 4 1 2 1 | 1 3 1 4 | 26 36 | (-) 1356 | -0.042822 | | 4 2 1 1 | 1 1 1 5 | 1 21 | (+) 2871 | -0.022720 | | 4 2 1 1 | 1 1 1 5 | 1 21 | (-) 2871 | -0.039766 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9793 Printed all single excitations greater than 0.198731 Printed all double excitations greater than 0.022491 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.1371 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.1308 % Double Excitation Contribution (+/-): 0.6233 % / 3.2459 % ||T1||/||T2|| : 4.9845 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 4 | 16 | | 0.960892 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 6 1 3 | 5 28 | (-) 1031 | 0.059627 | | 3 1 1 1 | 5 6 2 3 | 10 28 | (-) 1036 | 0.063704 | | 4 1 2 1 | 1 3 1 4 | 26 36 | (-) 1356 | -0.093546 | | 4 2 1 1 | 1 1 1 5 | 1 21 | (+) 2871 | -0.045568 | | 4 2 1 1 | 1 1 1 5 | 1 21 | (-) 2871 | -0.074146 | | 2 2 3 1 | 1 5 1 4 | 16 20 | (+) 2866 | 0.041742 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9742 Printed all single excitations greater than 0.196093 Printed all double excitations greater than 0.039341 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.226478 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.227371 6.187089 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.227371 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.227369 6.187020 Converged root to diff. 0.000003 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 1 -112.838630738651418 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.1870 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7536 % Double Excitation Contribution (+/-): 0.2093 % / 1.0371 % ||T1||/||T2|| : 8.9013 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 5 | 21 | | 0.976446 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 6 1 3 | 5 28 | (-) 1031 | -0.032836 | | 3 1 1 1 | 1 3 4 4 | 16 36 | (-) 1346 | -0.023445 | | 4 1 2 1 | 1 3 1 4 | 26 36 | (-) 1356 | -0.042340 | | 4 2 1 1 | 1 1 1 5 | 1 21 | (+) 2871 | -0.022516 | | 4 2 1 1 | 1 1 1 5 | 1 21 | (-) 2871 | -0.039196 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9792 Printed all single excitations greater than 0.198750 Printed all double excitations greater than 0.022328 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 2764 Converging for 3 roots. Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 4 MULTIPLICITY 1 CC3 excitation energies with Omega= 0.708799 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3530921828 9.6081270470 2 0.3570860285 9.7168051172 3 0.6265094502 17.0481893598 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -112.712907369128317 @@ 4 2 -112.708913523415646 @@ 4 3 -112.439490101730101 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.6081 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.1633 % Double Excitation Contribution : 6.8367 % ||T1||/||T2|| : 3.6915 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 16 | | 0.673066 | | 3 2 | 1 1 | 11 | | -0.673066 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 3 3 4 | 6 36 | 2150 | 0.101885 | | 3 1 2 1 | 1 3 1 4 | 11 36 | 2155 | 0.101885 | | 3 1 2 1 | 1 8 1 5 | 11 52 | 2475 | -0.101885 | | 2 1 3 1 | 1 8 1 5 | 16 52 | 2480 | -0.101885 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9734 Printed all single excitations greater than 0.193042 Printed all double excitations greater than 0.052294 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.7168 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.1811 % Double Excitation Contribution : 9.8189 % ||T1||/||T2|| : 3.0306 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 16 | | 0.662868 | | 3 2 | 1 1 | 11 | | 0.662868 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 5 | 21 21 | 781 | 0.107537 | | 4 1 1 1 | 2 3 3 4 | 6 36 | 2150 | -0.120454 | | 3 1 2 1 | 1 3 1 4 | 11 36 | 2155 | -0.108124 | | 3 1 2 1 | 1 8 1 5 | 11 52 | 2475 | -0.108124 | | 2 1 3 1 | 1 8 1 5 | 16 52 | 2480 | -0.120454 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9710 Printed all single excitations greater than 0.189927 Printed all double excitations greater than 0.062670 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.0482 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.3480 % Double Excitation Contribution : 98.6520 % ||T1||/||T2|| : 0.1169 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 16 | | 0.058231 | | 3 2 | 1 1 | 11 | | 0.058231 | | 4 1 | 1 4 | 7 | | 0.030920 | | 4 1 | 1 5 | 9 | | -0.074128 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 4 | 21 16 | 591 | 0.263449 | | 3 2 1 1 | 1 1 4 5 | 16 21 | 776 | 0.263449 | | 3 2 1 1 | 1 1 5 5 | 21 21 | 781 | -0.873407 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9565 Printed all single excitations greater than 0.023220 Printed all double excitations greater than 0.198647 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= 0.626509 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.353240 9.612140 2 0.357322 9.723214 3 0.629016 17.116400 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= 0.629016 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.353235 9.612001 2 0.357314 9.723014 3 0.628942 17.114388 Converged root to diff. 0.000074 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -112.437057339586346 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.6120 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.2414 % Double Excitation Contribution : 6.7586 % ||T1||/||T2|| : 3.7143 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 16 | | 0.673347 | | 3 2 | 1 1 | 11 | | -0.673347 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 3 3 4 | 6 36 | 2150 | 0.101073 | | 3 1 2 1 | 1 3 1 4 | 11 36 | 2155 | 0.101073 | | 3 1 2 1 | 1 8 1 5 | 11 52 | 2475 | -0.101073 | | 2 1 3 1 | 1 8 1 5 | 16 52 | 2480 | -0.101073 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9735 Printed all single excitations greater than 0.193123 Printed all double excitations greater than 0.051995 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.7230 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.2805 % Double Excitation Contribution : 9.7195 % ||T1||/||T2|| : 3.0477 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 16 | | 0.663231 | | 3 2 | 1 1 | 11 | | 0.663231 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 5 | 21 21 | 781 | 0.106625 | | 4 1 1 1 | 2 3 3 4 | 6 36 | 2150 | -0.119707 | | 3 1 2 1 | 1 3 1 4 | 11 36 | 2155 | -0.107478 | | 3 1 2 1 | 1 8 1 5 | 11 52 | 2475 | -0.107478 | | 2 1 3 1 | 1 8 1 5 | 16 52 | 2480 | -0.119707 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9710 Printed all single excitations greater than 0.190032 Printed all double excitations greater than 0.062352 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.1144 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.3344 % Double Excitation Contribution : 98.6656 % ||T1||/||T2|| : 0.1163 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 16 | | 0.057401 | | 3 2 | 1 1 | 11 | | 0.057401 | | 4 1 | 1 4 | 7 | | 0.031013 | | 4 1 | 1 5 | 9 | | -0.074532 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 4 | 21 16 | 591 | 0.262789 | | 3 2 1 1 | 1 1 4 5 | 16 21 | 776 | 0.262789 | | 3 2 1 1 | 1 1 5 5 | 21 21 | 781 | -0.873533 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9562 Printed all single excitations greater than 0.023104 Printed all double excitations greater than 0.198661 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= 0.357314 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.353688 9.624342 2 0.358000 9.741664 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= 0.358000 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.353687 9.624310 2 0.357998 9.741620 Converged root to diff. 0.000002 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -112.708001577559443 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.6243 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.4536 % Double Excitation Contribution : 6.5464 % ||T1||/||T2|| : 3.7783 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 16 | | 0.674114 | | 3 2 | 1 1 | 11 | | -0.674114 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 3 3 4 | 6 36 | 2150 | 0.098848 | | 3 1 2 1 | 1 3 1 4 | 11 36 | 2155 | 0.098848 | | 3 1 2 1 | 1 8 1 5 | 11 52 | 2475 | -0.098848 | | 2 1 3 1 | 1 8 1 5 | 16 52 | 2480 | -0.098848 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9736 Printed all single excitations greater than 0.193343 Printed all double excitations greater than 0.051172 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.7416 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.5538 % Double Excitation Contribution : 9.4462 % ||T1||/||T2|| : 3.0962 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 16 | | 0.664231 | | 3 2 | 1 1 | 11 | | 0.664231 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 5 | 21 21 | 781 | 0.104051 | | 4 1 1 1 | 2 3 3 4 | 6 36 | 2150 | -0.117623 | | 3 1 2 1 | 1 3 1 4 | 11 36 | 2155 | -0.105737 | | 3 1 2 1 | 1 8 1 5 | 11 52 | 2475 | -0.105737 | | 2 1 3 1 | 1 8 1 5 | 16 52 | 2480 | -0.117623 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9712 Printed all single excitations greater than 0.190319 Printed all double excitations greater than 0.061469 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.353687 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.353694 9.624510 Converged root to diff. -0.000007 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -112.712305320030353 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.6245 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.4536 % Double Excitation Contribution : 6.5464 % ||T1||/||T2|| : 3.7783 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 16 | | 0.674114 | | 3 2 | 1 1 | 11 | | -0.674114 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 3 3 4 | 6 36 | 2150 | 0.098848 | | 3 1 2 1 | 1 3 1 4 | 11 36 | 2155 | 0.098848 | | 3 1 2 1 | 1 8 1 5 | 11 52 | 2475 | -0.098848 | | 2 1 3 1 | 1 8 1 5 | 16 52 | 2480 | -0.098848 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9736 Printed all single excitations greater than 0.193343 Printed all double excitations greater than 0.051172 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 5508 Converging for 3 roots. Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 4 MULTIPLICITY 3 CC3 excitation energies with Omega= 0.663626 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3255900361 8.8597555676 2 0.3440143447 9.3611065083 3 0.5780085217 15.7284119609 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -112.740409515792351 @@ 4 2 -112.721985207169482 @@ 4 3 -112.487991030192276 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.8598 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4635 % Double Excitation Contribution (+/-): 0.1609 % / 1.3755 % ||T1||/||T2|| : 8.0052 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 16 | | 0.690462 | | 3 2 | 1 1 | 11 | | 0.690462 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 3 3 4 | 6 36 | (-) 2150 | 0.047423 | | 3 1 2 1 | 1 3 1 4 | 11 36 | (-) 2155 | 0.036452 | | 3 1 2 1 | 1 8 1 5 | 11 52 | (-) 2475 | 0.036452 | | 2 1 3 1 | 1 8 1 5 | 16 52 | (-) 2480 | 0.047423 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9801 Printed all single excitations greater than 0.198458 Printed all double excitations greater than 0.024791 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.3611 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.5503 % Double Excitation Contribution (+/-): 0.1863 % / 2.2634 % ||T1||/||T2|| : 6.3105 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 16 | | 0.688802 | | 3 2 | 1 1 | 11 | | -0.688802 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 5 | 21 21 | (-) 781 | 0.057739 | | 4 1 1 1 | 2 3 3 4 | 6 36 | (-) 2150 | -0.057785 | | 3 1 2 1 | 1 3 1 4 | 11 36 | (-) 2155 | -0.040048 | | 3 1 2 1 | 1 8 1 5 | 11 52 | (-) 2475 | 0.040048 | | 2 1 3 1 | 1 8 1 5 | 16 52 | (-) 2480 | 0.057785 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9809 Printed all single excitations greater than 0.197535 Printed all double excitations greater than 0.031303 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.7284 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 2.9252 % Double Excitation Contribution (+/-): 8.0738 % / 89.0010 % ||T1||/||T2|| : 0.1736 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 16 | | 0.118455 | | 3 2 | 1 1 | 11 | | -0.118455 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 4 | 21 16 | (-) 591 | 0.259312 | | 3 2 1 1 | 1 1 4 5 | 16 21 | (+) 776 | -0.266744 | | 3 2 1 1 | 1 1 4 5 | 16 21 | (-) 776 | 0.259312 | | 3 2 1 1 | 1 1 5 5 | 21 21 | (-) 781 | -0.815599 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9481 Printed all single excitations greater than 0.034206 Printed all double excitations greater than 0.197053 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= 0.578009 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.325632 8.860888 2 0.344214 9.366540 3 0.580707 15.801848 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= 0.580707 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.325636 8.860993 2 0.344215 9.366578 3 0.580625 15.799604 Converged root to diff. 0.000082 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -112.485374788853932 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.8610 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4815 % Double Excitation Contribution (+/-): 0.1606 % / 1.3579 % ||T1||/||T2|| : 8.0532 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 16 | | 0.690521 | | 3 2 | 1 1 | 11 | | 0.690521 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 3 3 4 | 6 36 | (-) 2150 | 0.046982 | | 3 1 2 1 | 1 3 1 4 | 11 36 | (-) 2155 | 0.036043 | | 3 1 2 1 | 1 8 1 5 | 11 52 | (-) 2475 | 0.036043 | | 2 1 3 1 | 1 8 1 5 | 16 52 | (-) 2480 | 0.046982 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9801 Printed all single excitations greater than 0.198476 Printed all double excitations greater than 0.024646 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.3666 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.5795 % Double Excitation Contribution (+/-): 0.1856 % / 2.2349 % ||T1||/||T2|| : 6.3493 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 | 16 | | 0.688902 | | 3 2 | 1 1 | 11 | | -0.688902 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 5 | 21 21 | (-) 781 | 0.057158 | | 4 1 1 1 | 2 3 3 4 | 6 36 | (-) 2150 | -0.057331 | | 3 1 2 1 | 1 3 1 4 | 11 36 | (-) 2155 | -0.039683 | | 3 1 2 1 | 1 8 1 5 | 11 52 | (-) 2475 | 0.039683 | | 2 1 3 1 | 1 8 1 5 | 16 52 | (-) 2480 | 0.057331 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9809 Printed all single excitations greater than 0.197565 Printed all double excitations greater than 0.031116 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.7996 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 2.8454 % Double Excitation Contribution (+/-): 8.0511 % / 89.1035 % ||T1||/||T2|| : 0.1711 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 16 | | 0.116847 | | 3 2 | 1 1 | 11 | | -0.116847 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 4 | 21 16 | (-) 591 | 0.258418 | | 3 2 1 1 | 1 1 4 5 | 16 21 | (+) 776 | -0.266319 | | 3 2 1 1 | 1 1 4 5 | 16 21 | (-) 776 | 0.258418 | | 3 2 1 1 | 1 1 5 5 | 21 21 | (-) 781 | -0.816449 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9478 Printed all single excitations greater than 0.033737 Printed all double excitations greater than 0.197134 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= 0.344215 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.325765 8.864514 2 0.344710 9.380043 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= 0.344710 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.325765 8.864529 2 0.344711 9.380050 Converged root to diff. -0.000000 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -112.721289045067365 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.8645 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5226 % Double Excitation Contribution (+/-): 0.1597 % / 1.3177 % ||T1||/||T2|| : 8.1661 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 16 | | 0.690658 | | 3 2 | 1 1 | 11 | | 0.690658 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 3 3 4 | 6 36 | (-) 2150 | 0.045948 | | 3 1 2 1 | 1 3 1 4 | 11 36 | (-) 2155 | 0.035128 | | 3 1 2 1 | 1 8 1 5 | 11 52 | (-) 2475 | 0.035128 | | 2 1 3 1 | 1 8 1 5 | 16 52 | (-) 2480 | 0.045948 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9802 Printed all single excitations greater than 0.198517 Printed all double excitations greater than 0.024310 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.3801 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.6471 % Double Excitation Contribution (+/-): 0.1840 % / 2.1690 % ||T1||/||T2|| : 6.4421 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 16 | | 0.689134 | | 3 2 | 1 1 | 11 | | -0.689134 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 5 | 21 21 | (-) 781 | 0.055784 | | 4 1 1 1 | 2 3 3 4 | 6 36 | (-) 2150 | -0.056251 | | 3 1 2 1 | 1 3 1 4 | 11 36 | (-) 2155 | -0.038889 | | 3 1 2 1 | 1 8 1 5 | 11 52 | (-) 2475 | 0.038889 | | 2 1 3 1 | 1 8 1 5 | 16 52 | (-) 2480 | 0.056251 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9810 Printed all single excitations greater than 0.197633 Printed all double excitations greater than 0.030679 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.325765 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.325780 8.864928 Converged root to diff. -0.000015 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -112.740219417523988 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.8649 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5249 % Double Excitation Contribution (+/-): 0.1596 % / 1.3155 % ||T1||/||T2|| : 8.1725 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 16 | | 0.690666 | | 3 2 | 1 1 | 11 | | 0.690666 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 3 3 4 | 6 36 | (-) 2150 | 0.045898 | | 3 1 2 1 | 1 3 1 4 | 11 36 | (-) 2155 | 0.035082 | | 3 1 2 1 | 1 8 1 5 | 11 52 | (-) 2475 | 0.035082 | | 2 1 3 1 | 1 8 1 5 | 16 52 | (-) 2480 | 0.045898 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9802 Printed all single excitations greater than 0.198519 Printed all double excitations greater than 0.024291 ******************************************************************************* ******************************************************************************* * * * * * SUMMARY OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* Total SCF energy: -112.7434585817 Total MP2 energy: -113.0469102475 Total CC2 energy: -113.0557551251 +=============================================================================+ | sym. | Exci. | CC2 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.3771855 | 10.26374 | 82782.654 | 96.86 | | ^1A1 | 2 | 0.5074812 | 13.80927 | 111379.246 | 94.60 | | ^1A1 | 3 | 0.6080886 | 16.54693 | 133460.021 | 96.02 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.3010363 | 8.19161 | 66069.821 | 99.16 | | ^3A1 | 2 | 0.3350809 | 9.11802 | 73541.758 | 99.03 | | ^3A1 | 3 | 0.5499282 | 14.96431 | 120695.297 | 98.94 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.3162884 | 8.60665 | 69417.286 | 96.21 | | ^1B1 | 2 | 0.5173607 | 14.07810 | 113547.550 | 92.77 | | ^1B1 | 3 | 0.6784224 | 18.46081 | 148896.507 | 95.98 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.2321221 | 6.31636 | 50944.914 | 99.28 | | ^3B1 | 2 | 0.4481486 | 12.19474 | 98357.241 | 98.11 | | ^3B1 | 3 | 0.6471980 | 17.61115 | 142043.536 | 98.85 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.3162884 | 8.60665 | 69417.286 | 96.21 | | ^1B2 | 2 | 0.5173607 | 14.07810 | 113547.550 | 92.77 | | ^1B2 | 3 | 0.6784224 | 18.46081 | 148896.507 | 95.98 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.2321221 | 6.31636 | 50944.914 | 99.28 | | ^3B2 | 2 | 0.4481486 | 12.19474 | 98357.241 | 98.11 | | ^3B2 | 3 | 0.6471980 | 17.61115 | 142043.536 | 98.85 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.3648920 | 9.92922 | 80084.535 | 96.37 | | ^1A2 | 2 | 0.3771848 | 10.26372 | 82782.492 | 95.62 | | ^1A2 | 3 | 0.8843070 | 24.06322 | 194082.941 | 93.05 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.3350784 | 9.11795 | 73541.198 | 99.03 | | ^3A2 | 2 | 0.3619267 | 9.84853 | 79433.719 | 98.78 | | ^3A2 | 3 | 0.8806776 | 23.96446 | 193286.393 | 97.98 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -112.6785695965 2 ^1A1 -112.5482739338 3 ^1A1 -112.4476665224 1 ^3A1 -112.7547188699 2 ^3A1 -112.7206742177 3 ^3A1 -112.5058268833 1 ^1B1 -112.7394666965 2 ^1B1 -112.5383944157 3 ^1B1 -112.3773327140 1 ^3B1 -112.8236330169 2 ^3B1 -112.6076065559 3 ^3B1 -112.4085571464 1 ^1B2 -112.7394666965 2 ^1B2 -112.5383944157 3 ^1B2 -112.3773327140 1 ^3B2 -112.8236330169 2 ^3B2 -112.6076065559 3 ^3B2 -112.4085571464 1 ^1A2 -112.6908631299 2 ^1A2 -112.6785703370 3 ^1A2 -112.1714481710 1 ^3A2 -112.7206767669 2 ^3A2 -112.6938284683 3 ^3A2 -112.1750775107 Total SCF energy: -112.7434585817 Total RSTAR energy: -113.0557551251 Total CCSD energy: -113.0522088689 +=============================================================================+ | sym. | Exci. | CCSD Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.3570698 | 9.71636 | 78367.766 | 94.52 | | ^1A1 | 2 | 0.5204135 | 14.16117 | 114217.570 | 93.64 | | ^1A1 | 3 | 0.6095654 | 16.58712 | 133784.133 | 92.78 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.2865079 | 7.79628 | 62881.218 | 99.04 | | ^3A1 | 2 | 0.3222885 | 8.76992 | 70734.159 | 98.78 | | ^3A1 | 3 | 0.5489978 | 14.93899 | 120491.086 | 98.32 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.3140462 | 8.54563 | 68925.168 | 94.64 | | ^1B1 | 2 | 0.5077896 | 13.81766 | 111446.934 | 83.80 | | ^1B1 | 3 | 0.6678539 | 18.17323 | 146576.993 | 91.03 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.2301025 | 6.26141 | 50501.665 | 98.99 | | ^3B1 | 2 | 0.4479126 | 12.18832 | 98305.447 | 97.76 | | ^3B1 | 3 | 0.6095754 | 16.58739 | 133786.338 | 21.01 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.3140462 | 8.54563 | 68925.168 | 94.64 | | ^1B2 | 2 | 0.5077896 | 13.81766 | 111446.934 | 83.80 | | ^1B2 | 3 | 0.6678539 | 18.17323 | 146576.993 | 91.03 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.2301025 | 6.26141 | 50501.665 | 98.99 | | ^3B2 | 2 | 0.4479126 | 12.18832 | 98305.447 | 97.76 | | ^3B2 | 3 | 0.6095754 | 16.58739 | 133786.338 | 21.01 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.3522200 | 9.58439 | 77303.359 | 94.67 | | ^1A2 | 2 | 0.3570699 | 9.71636 | 78367.773 | 92.07 | | ^1A2 | 3 | 0.7087990 | 19.28740 | 155563.408 | 1.33 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.3222833 | 8.76978 | 70733.018 | 98.78 | | ^3A2 | 2 | 0.3434887 | 9.34680 | 75387.053 | 98.07 | | ^3A2 | 3 | 0.6636259 | 18.05818 | 145649.044 | 1.70 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -112.6951390496 2 ^1A1 -112.5317953242 3 ^1A1 -112.4426435027 1 ^3A1 -112.7657009561 2 ^3A1 -112.7299203229 3 ^3A1 -112.5032110800 1 ^1B1 -112.7381626934 2 ^1B1 -112.5444192707 3 ^1B1 -112.3843549439 1 ^3B1 -112.8221063495 2 ^3B1 -112.6042962907 3 ^3B1 -112.4426334543 1 ^1B2 -112.7381626934 2 ^1B2 -112.5444192707 3 ^1B2 -112.3843549439 1 ^3B2 -112.8221063495 2 ^3B2 -112.6042962907 3 ^3B2 -112.4426334543 1 ^1A2 -112.6999888446 2 ^1A2 -112.6951390167 3 ^1A2 -112.3434098242 1 ^3A2 -112.7299255233 2 ^3A2 -112.7087201770 3 ^3A2 -112.3885829878 Total SCF energy: -112.7434585817 Total RSTAR energy: -113.0522088689 Total CC3 energy: -113.0659995519 +=============================================================================+ | sym. | Exci. | CC3 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.3579994 | 9.74166 | 78571.785 | 93.55 | | ^1A1 | 2 | 0.5145986 | 14.00294 | 112941.332 | 91.32 | | ^1A1 | 3 | 0.5997906 | 16.32113 | 131638.813 | 90.27 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.2914973 | 7.93205 | 63976.272 | 98.86 | | ^3A1 | 2 | 0.3257765 | 8.86483 | 71499.675 | 98.53 | | ^3A1 | 3 | 0.5400730 | 14.69613 | 118532.328 | 97.92 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.3108458 | 8.45854 | 68222.767 | 93.44 | | ^1B1 | 2 | 0.4953909 | 13.48027 | 108725.738 | 73.65 | | ^1B1 | 3 | 0.6399799 | 17.41474 | 140459.348 | 20.01 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.2273688 | 6.18702 | 49901.686 | 98.75 | | ^3B1 | 2 | 0.4460303 | 12.13710 | 97892.341 | 96.13 | | ^3B1 | 3 | 0.5490901 | 14.94150 | 120511.339 | 10.57 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.3108458 | 8.45854 | 68222.767 | 93.44 | | ^1B2 | 2 | 0.4953909 | 13.48027 | 108725.738 | 73.65 | | ^1B2 | 3 | 0.6399799 | 17.41474 | 140459.348 | 20.01 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.2273688 | 6.18702 | 49901.686 | 98.75 | | ^3B2 | 2 | 0.4460303 | 12.13710 | 97892.341 | 96.13 | | ^3B2 | 3 | 0.5490901 | 14.94150 | 120511.339 | 10.57 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.3536942 | 9.62451 | 77626.910 | 93.45 | | ^1A2 | 2 | 0.3579980 | 9.74162 | 78571.473 | 90.55 | | ^1A2 | 3 | 0.6289422 | 17.11439 | 138036.859 | 1.33 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.3257801 | 8.86493 | 71500.474 | 98.52 | | ^3A2 | 2 | 0.3447105 | 9.38005 | 75655.211 | 97.65 | | ^3A2 | 3 | 0.5806248 | 15.79960 | 127432.405 | 2.85 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -112.7080001541 2 ^1A1 -112.5514009750 3 ^1A1 -112.4662089840 1 ^3A1 -112.7745022042 2 ^3A1 -112.7402230575 3 ^3A1 -112.5259265231 1 ^1B1 -112.7551537494 2 ^1B1 -112.5706086362 3 ^1B1 -112.4260196681 1 ^3B1 -112.8386307387 2 ^3B1 -112.6199692245 3 ^3B1 -112.5169094836 1 ^1B2 -112.7551537494 2 ^1B2 -112.5706086362 3 ^1B2 -112.4260196681 1 ^3B2 -112.8386307387 2 ^3B2 -112.6199692245 3 ^3B2 -112.5169094836 1 ^1A2 -112.7123053200 2 ^1A2 -112.7080015776 3 ^1A2 -112.4370573396 1 ^3A2 -112.7402194175 2 ^3A2 -112.7212890451 3 ^3A2 -112.4853747889 1 a.u. = 27.21138 eV. 1 a.u. = 219474.62934 cm-1. ******************************************************************************* ******************************************************************************* * * * * * END OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* CPU and wall time for CC : 1545.762 204.425 Date and time (Linux) : Wed Oct 9 14:40:20 2019 Host name : nazare070.cluster .-------------------------------------. | End of Coupled Cluster Section (CC) | `-------------------------------------' Total CPU time used in DALTON: 25 minutes 46 seconds Total wall time used in DALTON: 3 minutes 25 seconds Date and time (Linux) : Wed Oct 9 14:40:20 2019 Host name : nazare070.cluster