************************************************************************ *************** Dalton - An Electronic Structure Program *************** ************************************************************************ This is output from DALTON release Dalton2017.alpha (2017) ( Web site: http://daltonprogram.org ) ---------------------------------------------------------------------------- NOTE: Dalton is an experimental code for the evaluation of molecular properties using (MC)SCF, DFT, CI, and CC wave functions. The authors accept no responsibility for the performance of the code or for the correctness of the results. The code (in whole or part) is provided under a licence and is not to be reproduced for further distribution without the written permission of the authors or their representatives. See the home page "http://daltonprogram.org" for further information. If results obtained with this code are published, the appropriate citations would be both of: K. Aidas, C. Angeli, K. L. Bak, V. Bakken, R. Bast, L. Boman, O. Christiansen, R. Cimiraglia, S. Coriani, P. Dahle, E. K. Dalskov, U. Ekstroem, T. Enevoldsen, J. J. Eriksen, P. Ettenhuber, B. Fernandez, L. Ferrighi, H. Fliegl, L. Frediani, K. Hald, A. Halkier, C. Haettig, H. Heiberg, T. Helgaker, A. C. Hennum, H. Hettema, E. Hjertenaes, S. Hoest, I.-M. Hoeyvik, M. F. Iozzi, B. Jansik, H. J. Aa. Jensen, D. Jonsson, P. Joergensen, J. Kauczor, S. Kirpekar, T. Kjaergaard, W. Klopper, S. Knecht, R. Kobayashi, H. Koch, J. Kongsted, A. Krapp, K. Kristensen, A. Ligabue, O. B. Lutnaes, J. I. Melo, K. V. Mikkelsen, R. H. Myhre, C. Neiss, C. B. Nielsen, P. Norman, J. Olsen, J. M. H. Olsen, A. Osted, M. J. Packer, F. Pawlowski, T. B. Pedersen, P. F. Provasi, S. Reine, Z. Rinkevicius, T. A. Ruden, K. Ruud, V. Rybkin, P. Salek, C. C. M. Samson, A. Sanchez de Meras, T. Saue, S. P. A. Sauer, B. Schimmelpfennig, K. Sneskov, A. H. Steindal, K. O. Sylvester-Hvid, P. R. Taylor, A. M. Teale, E. I. Tellgren, D. P. Tew, A. J. Thorvaldsen, L. Thoegersen, O. Vahtras, M. A. Watson, D. J. D. Wilson, M. Ziolkowski and H. Agren, "The Dalton quantum chemistry program system", WIREs Comput. Mol. Sci. 2014, 4:269–284 (doi: 10.1002/wcms.1172) and Dalton, a Molecular Electronic Structure Program, Release Dalton2017.alpha (2017), see http://daltonprogram.org ---------------------------------------------------------------------------- Authors in alphabetical order (major contribution(s) in parenthesis): Kestutis Aidas, Vilnius University, Lithuania (QM/MM) Celestino Angeli, University of Ferrara, Italy (NEVPT2) Keld L. Bak, UNI-C, Denmark (AOSOPPA, non-adiabatic coupling, magnetic properties) Vebjoern Bakken, University of Oslo, Norway (DALTON; geometry optimizer, symmetry detection) Radovan Bast, UiT The Arctic U. of Norway, Norway (DALTON installation and execution frameworks) Pablo Baudin, University of Valencia, Spain (Cholesky excitation energies) Linus Boman, NTNU, Norway (Cholesky decomposition and subsystems) Ove Christiansen, Aarhus University, Denmark (CC module) Renzo Cimiraglia, University of Ferrara, Italy (NEVPT2) Sonia Coriani, University of Trieste, Italy (CC module, MCD in RESPONS) Janusz Cukras, University of Trieste, Italy (MChD in RESPONS) Paal Dahle, University of Oslo, Norway (Parallelization) Erik K. Dalskov, UNI-C, Denmark (SOPPA) Thomas Enevoldsen, Univ. of Southern Denmark, Denmark (SOPPA) Janus J. Eriksen, Aarhus University, Denmark (Polarizable embedding model, TDA) Rasmus Faber, University of Copenhagen, Denmark (Vib.avg. NMR with SOPPA, parallel AO-SOPPA) Berta Fernandez, U. of Santiago de Compostela, Spain (doublet spin, ESR in RESPONS) Lara Ferrighi, Aarhus University, Denmark (PCM Cubic response) Heike Fliegl, University of Oslo, Norway (CCSD(R12)) Luca Frediani, UiT The Arctic U. of Norway, Norway (PCM) Bin Gao, UiT The Arctic U. of Norway, Norway (Gen1Int library) Christof Haettig, Ruhr-University Bochum, Germany (CC module) Kasper Hald, Aarhus University, Denmark (CC module) Asger Halkier, Aarhus University, Denmark (CC module) Frederik Beyer Hansen, University of Copenhagen, Denmark (Parallel AO-SOPPA) Erik D. Hedegaard, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM) Hanne Heiberg, University of Oslo, Norway (geometry analysis, selected one-electron integrals) Trygve Helgaker, University of Oslo, Norway (DALTON; ABACUS, ERI, DFT modules, London, and much more) Alf Christian Hennum, University of Oslo, Norway (Parity violation) Hinne Hettema, University of Auckland, New Zealand (quadratic response in RESPONS; SIRIUS supersymmetry) Eirik Hjertenaes, NTNU, Norway (Cholesky decomposition) Pi A. B. Haase, University of Copenhagen, Denmark (Triplet AO-SOPPA) Maria Francesca Iozzi, University of Oslo, Norway (RPA) Brano Jansik Technical Univ. of Ostrava Czech Rep. (DFT cubic response) Hans Joergen Aa. Jensen, Univ. of Southern Denmark, Denmark (DALTON; SIRIUS, RESPONS, ABACUS modules, London, and much more) Dan Jonsson, UiT The Arctic U. of Norway, Norway (cubic response in RESPONS module) Poul Joergensen, Aarhus University, Denmark (RESPONS, ABACUS, and CC modules) Maciej Kaminski, University of Warsaw, Poland (CPPh in RESPONS) Joanna Kauczor, Linkoeping University, Sweden (Complex polarization propagator (CPP) module) Sheela Kirpekar, Univ. of Southern Denmark, Denmark (Mass-velocity & Darwin integrals) Wim Klopper, KIT Karlsruhe, Germany (R12 code in CC, SIRIUS, and ABACUS modules) Stefan Knecht, ETH Zurich, Switzerland (Parallel CI and MCSCF) Rika Kobayashi, Australian National Univ., Australia (DIIS in CC, London in MCSCF) Henrik Koch, NTNU, Norway (CC module, Cholesky decomposition) Jacob Kongsted, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM) Andrea Ligabue, University of Modena, Italy (CTOCD, AOSOPPA) Nanna H. List Univ. of Southern Denmark, Denmark (Polarizable embedding model) Ola B. Lutnaes, University of Oslo, Norway (DFT Hessian) Juan I. Melo, University of Buenos Aires, Argentina (LRESC, Relativistic Effects on NMR Shieldings) Kurt V. Mikkelsen, University of Copenhagen, Denmark (MC-SCRF and QM/MM) Rolf H. Myhre, NTNU, Norway (Cholesky, subsystems and ECC2) Christian Neiss, Univ. Erlangen-Nuernberg, Germany (CCSD(R12)) Christian B. Nielsen, University of Copenhagen, Denmark (QM/MM) Patrick Norman, Linkoeping University, Sweden (Cubic response and complex frequency response in RESPONS) Jeppe Olsen, Aarhus University, Denmark (SIRIUS CI/density modules) Jogvan Magnus H. Olsen, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM) Anders Osted, Copenhagen University, Denmark (QM/MM) Martin J. Packer, University of Sheffield, UK (SOPPA) Filip Pawlowski, Kazimierz Wielki University, Poland (CC3) Morten N. Pedersen, Univ. of Southern Denmark, Denmark (Polarizable embedding model) Thomas B. Pedersen, University of Oslo, Norway (Cholesky decomposition) Patricio F. Provasi, University of Northeastern, Argentina (Analysis of coupling constants in localized orbitals) Zilvinas Rinkevicius, KTH Stockholm, Sweden (open-shell DFT, ESR) Elias Rudberg, KTH Stockholm, Sweden (DFT grid and basis info) Torgeir A. Ruden, University of Oslo, Norway (Numerical derivatives in ABACUS) Kenneth Ruud, UiT The Arctic U. of Norway, Norway (DALTON; ABACUS magnetic properties and much more) Pawel Salek, KTH Stockholm, Sweden (DALTON; DFT code) Claire C. M. Samson University of Karlsruhe Germany (Boys localization, r12 integrals in ERI) Alfredo Sanchez de Meras, University of Valencia, Spain (CC module, Cholesky decomposition) Trond Saue, Paul Sabatier University, France (direct Fock matrix construction) Stephan P. A. Sauer, University of Copenhagen, Denmark (SOPPA(CCSD), SOPPA prop., AOSOPPA, vibrational g-factors) Bernd Schimmelpfennig, Forschungszentrum Karlsruhe, Germany (AMFI module) Kristian Sneskov, Aarhus University, Denmark (Polarizable embedding model, QM/MM) Arnfinn H. Steindal, UiT The Arctic U. of Norway, Norway (parallel QM/MM, Polarizable embedding model) Casper Steinmann, Univ. of Southern Denmark, Denmark (QFIT, Polarizable embedding model) K. O. Sylvester-Hvid, University of Copenhagen, Denmark (MC-SCRF) Peter R. Taylor, VLSCI/Univ. of Melbourne, Australia (Symmetry handling ABACUS, integral transformation) Andrew M. Teale, University of Nottingham, England (DFT-AC, DFT-D) David P. Tew, University of Bristol, England (CCSD(R12)) Olav Vahtras, KTH Stockholm, Sweden (triplet response, spin-orbit, ESR, TDDFT, open-shell DFT) David J. Wilson, La Trobe University, Australia (DFT Hessian and DFT magnetizabilities) Hans Agren, KTH Stockholm, Sweden (SIRIUS module, RESPONS, MC-SCRF solvation model) -------------------------------------------------------------------------------- Date and time (Linux) : Wed Oct 9 14:40:01 2019 Host name : nazare066.cluster * Work memory size : 6400000000 = 47.684 gigabytes. * Directories for basis set searches: 1) /home/CEISAM/jacquemin-d/TITOU/CO/DZ-FC 2) /home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis Compilation information ----------------------- Who compiled | blondel-a Host | jaws.cluster System | Linux-3.10.0-862.9.1.el7.x86_64 CMake generator | Unix Makefiles Processor | x86_64 64-bit integers | ON MPI | OFF Fortran compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/ifort Fortran compiler version | ifort (IFORT) 18.0.3 20180410 C compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/icc C compiler version | icc (ICC) 18.0.3 20180410 C++ compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/icpc C++ compiler version | icpc (ICC) 18.0.3 20180410 Static linking | ON Last Git revision | 9303ffee678b31bc7478a34c517e03bc6fdd0083 Git branch | master Configuration time | 2018-07-26 15:11:23.544354 Content of the .dal input file ---------------------------------- **DALTON INPUT .RUN WAVE FUNCTIONS **INTEGRALS .DIPLEN .DEROVL .DERHAM **WAVE FUNCTIONS .CC *CC INP .CC2 .CCSD .CC3 .FREEZE 2 0 *CCEXCI .NCCEXCI 3 3 3 3 3 3 3 3 **END OF DALTON INPUT Content of the .mol file ---------------------------- BASIS cc-pVDZ CO/Scan Dalton Run w/o symmetry AtomTypes=2 Charge=0 Cartesian Charge=6.0 Atoms=1 C 0.0000000 0.0000000000 0.000 Charge=8.0 Atoms=1 O 0.00000000 0.0000000000 2.200 ******************************************************************* *********** 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: 0.09 seconds Total wall time used in HERMIT: 0.05 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 14:40:01 2019 Host name : nazare066.cluster Title lines from ".mol" input file: CO/Scan Dalton Run w/o symmetry Print level on unit LUPRI = 2 is 0 Print level on unit LUW4 = 2 is 5 @ (Integral direct) CC calculation. @ This is a combination run starting with @ a restricted, closed shell Hartree-Fock calculation Initial molecular orbitals are obtained according to ".MOSTART EWMO " input option Wave function specification ============================ For the specification of the Coupled Cluster: see later. @ Wave function type --- CC --- @ Number of closed shell electrons 14 @ Number of electrons in active shells 0 @ Total charge of the molecule 0 @ Spin multiplicity and 2 M_S 1 0 @ Total number of symmetries 4 (point group: C2v) @ Reference state symmetry 1 (irrep name : A1 ) Orbital specifications ====================== @ Abelian symmetry species All | 1 2 3 4 @ | A1 B1 B2 A2 --- | --- --- --- --- @ Total number of orbitals 30 | 16 6 6 2 @ Number of basis functions 30 | 16 6 6 2 ** Automatic occupation of RHF orbitals ** -- Initial occupation of symmetries is determined from extended Huckel guess. -- Initial occupation of symmetries is : @ Occupied SCF orbitals 7 | 5 1 1 0 Maximum number of Fock iterations 0 Maximum number of DIIS iterations 60 Maximum number of QC-SCF iterations 60 Threshold for SCF convergence 1.00D-06 Changes of defaults for CC: --------------------------- -Iterative triple excitations included -Implicit frozen core calculation -Excitation energies calculated *********************************************** ***** DIIS acceleration of SCF iterations ***** *********************************************** C1-DIIS algorithm; max error vectors = 8 Automatic occupation of symmetries with 14 electrons. Iter Total energy Error norm Delta(E) SCF occupation ----------------------------------------------------------------------------- Calculating AOSUPINT (Precalculated AO two-electron integrals are transformed to P-supermatrix elements. Threshold for discarding integrals : 1.00D-12 ) @ 1 -112.494514350 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 : 0.032 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 14:40:01 2019 Host name : nazare066.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 : 0.06 seconds Total wall time used in SIRIUS : 0.01 seconds Date and time (Linux) : Wed Oct 9 14:40:01 2019 Host name : nazare066.cluster NOTE: 1 informational messages have been issued. Check output, result, and error files for "INFO". .---------------------------------------. | End of Wave Function Section (SIRIUS) | `---------------------------------------' .------------------------------------------. | Starting in Coupled Cluster Section (CC) | `------------------------------------------' ******************************************************************************* ******************************************************************************* * * * * * START OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* I am freezing! Freezing HF-orbital 1 of symmetry 1 and with orbital energy -20.6719 Freezing HF-orbital 2 of symmetry 1 and with orbital energy -11.3820 In total frozen-core per symmetry-class: 2 0 0 0 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 43 Number of t2 amplitudes : 1894 Total number of amplitudes in ccsd : 1937 Iter. 1: Coupled cluster MP2 energy : -113.0404377774820404 Iter. 1: Coupled cluster CC2 energy : -113.0396499138329460 Iter. 2: Coupled cluster CC2 energy : -113.0468719273225986 Iter. 3: Coupled cluster CC2 energy : -113.0493776278560460 Iter. 4: Coupled cluster CC2 energy : -113.0492572273187335 Iter. 5: Coupled cluster CC2 energy : -113.0492448693081968 Iter. 6: Coupled cluster CC2 energy : -113.0492490825396033 Iter. 7: Coupled cluster CC2 energy : -113.0492483272914228 Iter. 8: Coupled cluster CC2 energy : -113.0492480565012272 Iter. 9: Coupled cluster CC2 energy : -113.0492480867617502 Iter. 10: Coupled cluster CC2 energy : -113.0492481249570034 Iter. 11: Coupled cluster CC2 energy : -113.0492481262113671 CC2 energy converged to within 0.10D-07 is -113.049248126211 Final 2-norm of the CC vector function: 1.25910894D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -112.7434585817 Total MP2 energy: -113.0404377775 Total CC2 energy: -113.0492481262 +--------------------------------------------+ ! Calculating singlet intermediates for CCLR ! +--------------------------------------------+ E-intermediates calculated Fock-intermediate calculated ******************************************************************* * * *---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------* * * *---------- CALCULATION OF EXCITATION ENERGIES >---------* * * ******************************************************************* +--------------------------+ ! CC2 Excitation Energies ! +--------------------------+ -------------------------- Symmetry class Nr.: 1 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1937 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 34 Start vector guessed from diagonal ... selected element no. 39 Start vector guessed from diagonal ... selected element no. 23 SYMMETRY CLASS NR. 1 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3772123808 10.2644710216 2 0.5075176027 13.8102564813 3 0.6081222887 16.5478492456 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -112.672035745451026 @@ 1 2 -112.541730523478208 @@ 1 3 -112.441125837468235 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.2645 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8582 % Double Excitation Contribution : 3.1418 % ||T1||/||T2|| : 5.5523 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 34 | | 0.687689 | | 3 3 | 1 1 | 39 | | -0.687689 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 1 1 1 1 | 34 34 | 595 | -0.073556 | | 3 3 3 3 | 1 1 1 1 | 39 39 | 780 | 0.073556 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9781 Printed all single excitations greater than 0.196833 Printed all double excitations greater than 0.035450 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.8103 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.6064 % Double Excitation Contribution : 5.3936 % ||T1||/||T2|| : 4.1881 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 23 | | 0.328751 | | 2 2 | 1 1 | 34 | | 0.626468 | | 3 3 | 1 1 | 39 | | 0.626468 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 1 1 1 1 | 34 34 | 595 | -0.080230 | | 3 2 3 2 | 1 1 1 1 | 39 34 | 775 | -0.131560 | | 3 3 3 3 | 1 1 1 1 | 39 39 | 780 | -0.080230 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9608 Printed all single excitations greater than 0.194532 Printed all double excitations greater than 0.046448 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.5478 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.0190 % Double Excitation Contribution : 3.9810 % ||T1||/||T2|| : 4.9112 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 23 | | 0.918738 | | 2 2 | 1 1 | 34 | | -0.220663 | | 3 3 | 1 1 | 39 | | -0.220663 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 3 3 | 24 23 | 299 | 0.078595 | | 2 1 2 1 | 1 1 1 2 | 34 12 | 573 | 0.059686 | | 3 1 3 1 | 1 1 1 2 | 39 12 | 753 | 0.059686 | | 3 2 3 2 | 1 1 1 1 | 39 34 | 775 | 0.051651 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9785 Printed all single excitations greater than 0.195979 Printed all double excitations greater than 0.039905 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 3831 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 34 Start vector guessed from diagonal ... selected element no. 39 Start vector guessed from diagonal ... selected element no. 23 SYMMETRY CLASS NR. 1 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3010765869 8.1927106830 2 0.3350871256 9.1181845177 3 0.5498800175 14.9629964264 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -112.748171539303698 @@ 1 2 -112.714161000640004 @@ 1 3 -112.499368108681807 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.1927 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1560 % Double Excitation Contribution (+/-): 0.4524 % / 0.3917 % ||T1||/||T2|| : 10.8389 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 34 | | 0.690567 | | 3 3 | 1 1 | 39 | | 0.690567 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 39 34 | (+) 775 | -0.048911 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9778 Printed all single excitations greater than 0.199154 Printed all double excitations greater than 0.018374 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.1182 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0279 % Double Excitation Contribution (+/-): 0.2000 % / 0.7721 % ||T1||/||T2|| : 10.0933 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 34 | | -0.692716 | | 3 3 | 1 1 | 39 | | 0.692716 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 39 34 | (-) 775 | 0.057498 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9813 Printed all single excitations greater than 0.199026 Printed all double excitations greater than 0.019719 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.9630 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9361 % Double Excitation Contribution (+/-): 0.3154 % / 0.7486 % ||T1||/||T2|| : 9.6432 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 23 | | 0.982868 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 3 3 | 24 23 | (-) 299 | 0.026358 | | 2 1 2 1 | 1 1 1 2 | 34 12 | (+) 573 | 0.021514 | | 2 1 2 1 | 1 1 1 2 | 34 12 | (-) 573 | 0.028447 | | 2 1 2 1 | 1 1 1 3 | 34 23 | (-) 584 | 0.024703 | | 3 1 3 1 | 1 1 1 2 | 39 12 | (+) 753 | 0.021514 | | 3 1 3 1 | 1 1 1 2 | 39 12 | (-) 753 | 0.028447 | | 3 1 3 1 | 1 1 1 3 | 39 23 | (-) 764 | 0.024703 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9851 Printed all single excitations greater than 0.198933 Printed all double excitations greater than 0.020629 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1680 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 11 Start vector guessed from diagonal ... selected element no. 6 Start vector guessed from diagonal ... selected element no. 16 SYMMETRY CLASS NR. 2 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3164841624 8.6119721388 2 0.5180458303 14.0967441279 3 0.6783178117 18.4579665895 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -112.732763963835438 @@ 2 2 -112.531202295865796 @@ 2 3 -112.370930314553689 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.6120 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.2163 % Double Excitation Contribution : 3.7837 % ||T1||/||T2|| : 5.0427 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 11 | | 0.948399 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 10 1 1 | 2 10 | 254 | 0.071282 | | 1 1 2 1 | 10 9 1 1 | 25 9 | 249 | 0.087071 | | 1 1 2 1 | 1 6 1 2 | 16 17 | 464 | 0.045889 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9562 Printed all single excitations greater than 0.196180 Printed all double excitations greater than 0.038904 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.0967 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.7705 % Double Excitation Contribution : 7.2295 % ||T1||/||T2|| : 3.5822 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 6 | | 0.928732 | | 2 1 | 1 3 | 11 | | 0.206235 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 10 1 1 | 2 10 | 254 | -0.085727 | | 1 1 2 1 | 10 9 1 1 | 25 9 | 249 | -0.097850 | | 1 1 2 1 | 1 6 1 2 | 16 17 | 464 | 0.121457 | | 1 1 2 1 | 6 6 1 2 | 21 17 | 469 | 0.094911 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9725 Printed all single excitations greater than 0.192635 Printed all double excitations greater than 0.053775 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 18.4580 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.9842 % Double Excitation Contribution : 4.0158 % ||T1||/||T2|| : 4.8889 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 16 | | 0.969885 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 3 2 3 | 7 25 | 679 | -0.105654 | | 2 1 1 1 | 4 3 2 3 | 9 25 | 681 | 0.046924 | | 2 1 1 1 | 2 3 3 3 | 12 25 | 684 | -0.086534 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9806 Printed all single excitations greater than 0.195943 Printed all double excitations greater than 0.040079 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 3332 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 11 Start vector guessed from diagonal ... selected element no. 6 Start vector guessed from diagonal ... selected element no. 16 SYMMETRY CLASS NR. 2 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2322246631 6.3191545317 2 0.4485270823 12.2050427641 3 0.6470290413 17.6065558370 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -112.817023463070740 @@ 2 2 -112.600721043945413 @@ 2 3 -112.402219084942146 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.3192 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2855 % Double Excitation Contribution (+/-): 0.1984 % / 0.5161 % ||T1||/||T2|| : 11.7884 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 11 | | 0.979138 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 10 1 1 | 2 10 | (+) 254 | 0.018805 | | 2 1 1 1 | 2 10 1 1 | 2 10 | (-) 254 | -0.025221 | | 1 1 2 1 | 10 9 1 1 | 25 9 | (-) 249 | -0.018894 | | 1 1 2 1 | 6 6 1 2 | 21 17 | (-) 469 | -0.022439 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9801 Printed all single excitations greater than 0.199284 Printed all double excitations greater than 0.016905 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.2050 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.1097 % Double Excitation Contribution (+/-): 0.5480 % / 1.3423 % ||T1||/||T2|| : 7.2043 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 6 | | 0.973392 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 10 1 1 | 2 10 | (+) 254 | -0.042133 | | 2 1 1 1 | 2 10 1 1 | 2 10 | (-) 254 | 0.048853 | | 1 1 2 1 | 10 9 1 1 | 25 9 | (-) 249 | 0.045275 | | 1 1 2 1 | 1 6 1 2 | 16 17 | (-) 464 | -0.027606 | | 1 1 2 1 | 6 6 1 2 | 21 17 | (-) 469 | -0.037846 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9777 Printed all single excitations greater than 0.198101 Printed all double excitations greater than 0.027498 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.6066 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8487 % Double Excitation Contribution (+/-): 0.3083 % / 0.8430 % ||T1||/||T2|| : 9.2660 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 16 | | 0.978658 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 3 2 3 | 7 25 | (-) 679 | 0.046364 | | 2 1 1 1 | 2 3 3 3 | 12 25 | (+) 684 | -0.035758 | | 2 1 1 1 | 2 3 3 3 | 12 25 | (-) 684 | 0.041845 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9813 Printed all single excitations greater than 0.198845 Printed all double excitations greater than 0.021460 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1680 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 11 Start vector guessed from diagonal ... selected element no. 6 Start vector guessed from diagonal ... selected element no. 18 SYMMETRY CLASS NR. 3 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3164841624 8.6119721388 2 0.5180458303 14.0967441279 3 0.6783178117 18.4579665895 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -112.732763963835453 @@ 3 2 -112.531202295865796 @@ 3 3 -112.370930314553689 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.6120 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.2163 % Double Excitation Contribution : 3.7837 % ||T1||/||T2|| : 5.0427 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 11 | | 0.948399 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 10 1 1 | 2 10 | 254 | 0.087071 | | 1 1 3 1 | 8 9 1 1 | 25 9 | 249 | 0.071282 | | 1 1 3 1 | 4 6 1 2 | 21 17 | 469 | 0.045889 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9562 Printed all single excitations greater than 0.196180 Printed all double excitations greater than 0.038904 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.0967 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.7705 % Double Excitation Contribution : 7.2295 % ||T1||/||T2|| : 3.5822 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 6 | | 0.928732 | | 3 1 | 1 3 | 11 | | 0.206235 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 10 1 1 | 2 10 | 254 | -0.097850 | | 4 1 2 1 | 1 6 1 2 | 16 17 | 464 | 0.094911 | | 1 1 3 1 | 8 9 1 1 | 25 9 | 249 | -0.085727 | | 1 1 3 1 | 4 6 1 2 | 21 17 | 469 | 0.121457 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9725 Printed all single excitations greater than 0.192635 Printed all double excitations greater than 0.053775 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 18.4580 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.9842 % Double Excitation Contribution : 4.0158 % ||T1||/||T2|| : 4.8889 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 18 | | 0.969885 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 4 6 2 3 | 9 28 | 765 | -0.086534 | | 3 1 1 1 | 4 6 3 3 | 14 28 | 770 | -0.105654 | | 4 1 2 1 | 1 6 1 3 | 16 28 | 772 | 0.046924 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9806 Printed all single excitations greater than 0.195943 Printed all double excitations greater than 0.040079 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 3332 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 11 Start vector guessed from diagonal ... selected element no. 6 Start vector guessed from diagonal ... selected element no. 18 SYMMETRY CLASS NR. 3 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2322246631 6.3191545317 2 0.4485270823 12.2050427641 3 0.6470290413 17.6065558370 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -112.817023463070740 @@ 3 2 -112.600721043945413 @@ 3 3 -112.402219084942132 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.3192 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2855 % Double Excitation Contribution (+/-): 0.1984 % / 0.5161 % ||T1||/||T2|| : 11.7884 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 11 | | 0.979138 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 10 1 1 | 2 10 | (-) 254 | -0.018894 | | 4 1 2 1 | 1 6 1 2 | 16 17 | (-) 464 | -0.022439 | | 1 1 3 1 | 8 9 1 1 | 25 9 | (-) 249 | -0.025221 | | 2 2 3 1 | 3 1 1 3 | 14 11 | (+) 1378 | -0.018805 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9801 Printed all single excitations greater than 0.199284 Printed all double excitations greater than 0.016905 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.2050 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.1097 % Double Excitation Contribution (+/-): 0.5480 % / 1.3423 % ||T1||/||T2|| : 7.2043 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 6 | | 0.973392 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 10 1 1 | 2 10 | (-) 254 | 0.045275 | | 4 1 2 1 | 1 6 1 2 | 16 17 | (-) 464 | -0.037846 | | 1 1 3 1 | 8 9 1 1 | 25 9 | (-) 249 | 0.048853 | | 1 1 3 1 | 4 6 1 2 | 21 17 | (-) 469 | -0.027606 | | 2 2 3 1 | 3 1 1 3 | 14 11 | (+) 1378 | 0.042133 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9777 Printed all single excitations greater than 0.198101 Printed all double excitations greater than 0.027498 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.6066 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8487 % Double Excitation Contribution (+/-): 0.3083 % / 0.8430 % ||T1||/||T2|| : 9.2660 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 18 | | 0.978658 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 4 6 2 3 | 9 28 | (-) 765 | 0.041845 | | 3 1 1 1 | 4 6 3 3 | 14 28 | (-) 770 | 0.046364 | | 4 1 1 2 | 2 6 2 1 | 4 21 | (+) 1528 | 0.035758 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9813 Printed all single excitations greater than 0.198845 Printed all double excitations greater than 0.021460 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1488 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 12 Start vector guessed from diagonal ... selected element no. 7 Start vector guessed from diagonal ... selected element no. 13 SYMMETRY CLASS NR. 4 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3648757987 9.9287755474 2 0.3772116506 10.2644511527 3 0.8843324481 24.0639100144 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -112.684372327508626 @@ 4 2 -112.672036475620516 @@ 4 3 -112.164915678116557 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.9288 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.3726 % Double Excitation Contribution : 3.6274 % ||T1||/||T2|| : 5.1544 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 12 | | 0.685073 | | 3 2 | 1 1 | 7 | | -0.685065 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 8 2 2 | 4 19 | 1076 | 0.065469 | | 3 1 2 1 | 3 8 1 2 | 9 19 | 1081 | 0.065468 | | 3 1 2 1 | 5 10 1 3 | 11 32 | 1291 | -0.065469 | | 2 1 3 1 | 5 10 1 3 | 16 32 | 1296 | -0.065469 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9776 Printed all single excitations greater than 0.196339 Printed all double excitations greater than 0.038091 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.2645 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.6241 % Double Excitation Contribution : 4.3759 % ||T1||/||T2|| : 4.6747 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 12 | | 0.683288 | | 3 2 | 1 1 | 7 | | 0.683302 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 8 2 2 | 4 19 | 1076 | -0.076169 | | 3 1 2 1 | 3 8 1 2 | 9 19 | 1081 | -0.070008 | | 3 1 2 1 | 5 10 1 3 | 11 32 | 1291 | -0.070006 | | 2 1 3 1 | 5 10 1 3 | 16 32 | 1296 | -0.076168 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9773 Printed all single excitations greater than 0.195575 Printed all double excitations greater than 0.041837 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 24.0639 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.0562 % Double Excitation Contribution : 6.9438 % ||T1||/||T2|| : 3.6608 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 2 1 | 13 | | 0.674066 | | 3 2 | 2 1 | 8 | | 0.674059 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 11 2 2 | 4 22 | 1124 | -0.098121 | | 2 1 3 1 | 4 10 1 2 | 15 21 | 1119 | -0.099041 | | 4 2 1 2 | 2 2 3 1 | 6 35 | 1334 | -0.098123 | | 3 2 2 2 | 5 2 1 1 | 11 35 | 1339 | -0.099043 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9734 Printed all single excitations greater than 0.192931 Printed all double excitations greater than 0.052702 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 2960 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 12 Start vector guessed from diagonal ... selected element no. 7 Start vector guessed from diagonal ... selected element no. 13 SYMMETRY CLASS NR. 4 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3350846479 9.1181170978 2 0.3619939479 9.8503563990 3 0.8806998097 23.9650608950 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -112.714163478275495 @@ 4 2 -112.687254178275509 @@ 4 3 -112.168548316524962 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.1181 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0279 % Double Excitation Contribution (+/-): 0.2000 % / 0.7721 % ||T1||/||T2|| : 10.0930 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 12 | | 0.692719 | | 3 2 | 1 1 | 7 | | 0.692713 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 8 2 2 | 4 19 | (-) 1076 | 0.030289 | | 3 1 2 1 | 3 8 1 2 | 9 19 | (-) 1081 | 0.027207 | | 3 1 2 1 | 5 10 1 3 | 11 32 | (-) 1291 | 0.027206 | | 2 1 3 1 | 5 10 1 3 | 16 32 | (-) 1296 | 0.030289 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9813 Printed all single excitations greater than 0.199026 Printed all double excitations greater than 0.019719 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.8504 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7769 % Double Excitation Contribution (+/-): 0.2265 % / 0.9966 % ||T1||/||T2|| : 8.9866 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 12 | | -0.693552 | | 3 2 | 1 1 | 7 | | 0.693553 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 8 2 2 | 4 19 | (-) 1076 | 0.036154 | | 3 1 2 1 | 3 8 1 2 | 9 19 | (-) 1081 | 0.029918 | | 3 1 2 1 | 5 10 1 3 | 11 32 | (-) 1291 | -0.029918 | | 2 1 3 1 | 5 10 1 3 | 16 32 | (-) 1296 | -0.036154 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9831 Printed all single excitations greater than 0.198773 Printed all double excitations greater than 0.022119 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 23.9651 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9823 % Double Excitation Contribution (+/-): 0.4568 % / 1.5609 % ||T1||/||T2|| : 6.9686 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 2 1 | 13 | | 0.690837 | | 3 2 | 2 1 | 8 | | 0.690736 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 11 2 2 | 4 22 | (-) 1124 | 0.046940 | | 3 1 2 1 | 4 8 1 2 | 10 19 | (+) 1082 | 0.031388 | | 2 1 3 1 | 4 10 1 2 | 15 21 | (-) 1119 | 0.047434 | | 4 2 1 2 | 2 2 3 1 | 6 35 | (+) 1334 | -0.031394 | | 4 2 1 2 | 2 2 3 1 | 6 35 | (-) 1334 | 0.046948 | | 3 2 2 2 | 5 2 1 1 | 11 35 | (-) 1339 | 0.047442 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9825 Printed all single excitations greater than 0.197972 Printed all double excitations greater than 0.028409 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 43 Number of t2 amplitudes : 1894 Total number of amplitudes in ccsd : 1937 Iter. 1: Coupled cluster RSTAR energy : -113.0492481262113671 Iter. 1: Coupled cluster CCSD energy : -113.0355689352491737 Iter. 2: Coupled cluster CCSD energy : -113.0437711679972779 Iter. 3: Coupled cluster CCSD energy : -113.0460420848928180 Iter. 4: Coupled cluster CCSD energy : -113.0461915640225641 Iter. 5: Coupled cluster CCSD energy : -113.0462267260533906 Iter. 6: Coupled cluster CCSD energy : -113.0462130965056673 Iter. 7: Coupled cluster CCSD energy : -113.0462099321725304 Iter. 8: Coupled cluster CCSD energy : -113.0462091767831225 Iter. 9: Coupled cluster CCSD energy : -113.0462088675790540 Iter. 10: Coupled cluster CCSD energy : -113.0462088504036871 Iter. 11: Coupled cluster CCSD energy : -113.0462087973044589 Iter. 12: Coupled cluster CCSD energy : -113.0462087983129749 CCSD energy converged to within 0.10D-07 is -113.046208798313 Final 2-norm of the CC vector function: 8.75683909D-08 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -112.7434585817 Total RSTAR energy: -113.0492481262 Total CCSD energy: -113.0462087983 +--------------------------------------------+ ! Calculating singlet intermediates for CCLR ! +--------------------------------------------+ E-intermediates calculated Fock-intermediate calculated Gamma-intermediate calculated BF-intermediate calculated C-intermediate calculated D-intermediate calculated +--------------------------------------------+ ! Calculating triplet intermediates for CCLR ! +--------------------------------------------+ Triplet D and CD intermediate calculated ******************************************************************* * * *---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------* * * *---------- CALCULATION OF EXCITATION ENERGIES >---------* * * ******************************************************************* +---------------------------+ ! CCSD Excitation Energies ! +---------------------------+ -------------------------- Symmetry class Nr.: 1 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1937 Converging for 3 roots. Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 1 MULTIPLICITY 1 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3570455058 9.7157024387 2 0.5203455594 14.1593229389 3 0.6095004697 16.5853514578 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -112.689163292513541 @@ 1 2 -112.525863238909068 @@ 1 3 -112.436708328589845 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.7157 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.5032 % Double Excitation Contribution : 5.4968 % ||T1||/||T2|| : 4.1464 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 34 | | 0.678295 | | 3 3 | 1 1 | 39 | | -0.678295 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 1 1 1 1 | 34 34 | 595 | -0.102975 | | 3 3 3 3 | 1 1 1 1 | 39 39 | 780 | 0.102975 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9702 Printed all single excitations greater than 0.194425 Printed all double excitations greater than 0.046891 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.1593 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.6206 % Double Excitation Contribution : 6.3794 % ||T1||/||T2|| : 3.8309 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 23 | | 0.372005 | | 2 2 | 1 1 | 34 | | 0.609021 | | 3 3 | 1 1 | 39 | | 0.609021 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 1 1 1 1 | 34 34 | 595 | -0.094540 | | 3 2 3 2 | 1 1 1 1 | 39 34 | 775 | -0.098583 | | 3 3 3 3 | 1 1 1 1 | 39 39 | 780 | -0.094540 | | 2 3 3 2 | 1 1 1 1 | 12 7 | 1831 | -0.059455 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9546 Printed all single excitations greater than 0.193515 Printed all double excitations greater than 0.050515 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.5854 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.7452 % Double Excitation Contribution : 7.2548 % ||T1||/||T2|| : 3.5755 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 23 | | 0.880303 | | 2 2 | 1 1 | 34 | | -0.256170 | | 3 3 | 1 1 | 39 | | -0.256170 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 3 3 | 24 23 | 299 | 0.101071 | | 2 1 2 1 | 1 1 1 2 | 34 12 | 573 | 0.054148 | | 2 1 2 1 | 1 1 1 3 | 34 23 | 584 | 0.064591 | | 3 1 3 1 | 1 1 1 2 | 39 12 | 753 | 0.054148 | | 3 1 3 1 | 1 1 1 3 | 39 23 | 764 | 0.064591 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9647 Printed all single excitations greater than 0.192609 Printed all double excitations greater than 0.053870 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 3831 Converging for 3 roots. Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 1 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2865777233 7.7981765343 2 0.3223045197 8.7703521185 3 0.5489196205 14.9368626949 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -112.759631075028054 @@ 1 2 -112.723904278599051 @@ 1 3 -112.497289177772757 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.7982 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0381 % Double Excitation Contribution (+/-): 0.4660 % / 0.4959 % ||T1||/||T2|| : 10.1468 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 34 | | 0.689736 | | 3 3 | 1 1 | 39 | | 0.689736 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 39 34 | (+) 775 | -0.050650 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9767 Printed all single excitations greater than 0.199036 Printed all double excitations greater than 0.019616 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.7704 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7816 % Double Excitation Contribution (+/-): 0.1500 % / 1.0685 % ||T1||/||T2|| : 9.0040 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 34 | | -0.691322 | | 3 3 | 1 1 | 39 | | 0.691322 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 39 34 | (-) 775 | 0.069529 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9801 Printed all single excitations greater than 0.198778 Printed all double excitations greater than 0.022077 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.9369 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3089 % Double Excitation Contribution (+/-): 0.2211 % / 1.4700 % ||T1||/||T2|| : 7.6245 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 23 | | 0.979154 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 3 3 | 24 23 | (-) 299 | 0.034508 | | 2 1 2 1 | 1 1 1 2 | 34 12 | (-) 573 | 0.028550 | | 2 1 2 1 | 1 1 1 3 | 34 23 | (-) 584 | 0.037681 | | 2 1 2 1 | 2 1 1 3 | 35 23 | (-) 618 | -0.026191 | | 3 1 3 1 | 1 1 1 2 | 39 12 | (-) 753 | 0.028550 | | 3 1 3 1 | 1 1 1 3 | 39 23 | (-) 764 | 0.037681 | | 3 1 3 1 | 2 1 1 3 | 40 23 | (-) 803 | -0.026191 | | 1 2 2 1 | 1 1 1 3 | 16 11 | (-) 1077 | -0.033293 | | 1 3 3 1 | 1 1 1 3 | 18 11 | (-) 1516 | -0.033293 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9839 Printed all single excitations greater than 0.198302 Printed all double excitations greater than 0.026008 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1680 Converging for 3 roots. Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 2 MULTIPLICITY 1 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3141935817 8.5496422671 2 0.5081231715 13.8267348468 3 0.6676635966 18.1680506503 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -112.732015216643987 @@ 2 2 -112.538085626772897 @@ 2 3 -112.378545201705663 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.5496 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.6161 % Double Excitation Contribution : 5.3839 % ||T1||/||T2|| : 4.1921 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 11 | | 0.944291 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 10 1 1 | 2 10 | 254 | 0.065647 | | 1 1 2 1 | 10 9 1 1 | 25 9 | 249 | 0.099115 | | 1 1 2 1 | 1 6 1 2 | 16 17 | 464 | 0.077856 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9549 Printed all single excitations greater than 0.194542 Printed all double excitations greater than 0.046406 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.8267 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 83.6304 % Double Excitation Contribution : 16.3696 % ||T1||/||T2|| : 2.2603 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 6 | | 0.890886 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 1 6 1 2 | 16 17 | 464 | 0.277226 | | 1 1 2 1 | 6 6 1 2 | 21 17 | 469 | 0.138065 | | 2 1 3 3 | 4 3 1 1 | 15 20 | 1523 | 0.145762 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9544 Printed all single excitations greater than 0.182899 Printed all double excitations greater than 0.080919 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 18.1681 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.9039 % Double Excitation Contribution : 9.0961 % ||T1||/||T2|| : 3.1613 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 16 | | 0.942613 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 3 2 3 | 7 25 | 679 | -0.120700 | | 2 1 1 1 | 2 3 3 3 | 12 25 | 684 | -0.077062 | | 1 1 2 1 | 6 6 1 2 | 21 17 | 469 | 0.061264 | | 4 3 1 1 | 1 2 2 3 | 3 12 | 1383 | -0.156297 | | 2 1 3 3 | 4 3 1 1 | 15 20 | 1523 | 0.083379 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9717 Printed all single excitations greater than 0.190687 Printed all double excitations greater than 0.060320 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 3332 Converging for 3 roots. Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 2 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2302541747 6.2655348127 2 0.4481847855 12.1957283959 3 0.6087212180 16.5641469385 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -112.815954623651834 @@ 2 2 -112.598024012789622 @@ 2 3 -112.437487580359800 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.2655 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9873 % Double Excitation Contribution (+/-): 0.1688 % / 0.8439 % ||T1||/||T2|| : 9.8867 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 11 | | 0.976651 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 10 1 1 | 2 10 | (-) 254 | -0.028561 | | 2 1 1 1 | 1 6 2 2 | 6 17 | (-) 454 | -0.022334 | | 1 1 2 1 | 6 6 1 2 | 21 17 | (-) 469 | -0.034250 | | 2 1 3 3 | 4 3 1 1 | 15 20 | (-) 1523 | -0.031725 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9784 Printed all single excitations greater than 0.198985 Printed all double excitations greater than 0.020126 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.1957 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7466 % Double Excitation Contribution (+/-): 0.3563 % / 1.8971 % ||T1||/||T2|| : 6.5862 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 6 | | 0.970225 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 10 1 1 | 2 10 | (-) 254 | 0.042091 | | 1 1 2 1 | 10 9 1 1 | 25 9 | (-) 249 | 0.047076 | | 1 1 2 1 | 6 6 1 2 | 21 17 | (-) 469 | -0.065372 | | 2 1 3 3 | 4 3 1 1 | 15 20 | (-) 1523 | -0.047397 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9756 Printed all single excitations greater than 0.197734 Printed all double excitations greater than 0.030023 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.5641 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 20.4273 % Double Excitation Contribution (+/-): 12.3712 % / 67.2016 % ||T1||/||T2|| : 0.5067 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 16 | | 0.393305 | | 2 1 | 1 2 | 6 | | 0.121069 | | 2 1 | 1 3 | 11 | | 0.101870 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 1 6 1 2 | 16 17 | (-) 464 | -0.463057 | | 1 1 2 1 | 6 6 1 2 | 21 17 | (+) 469 | -0.331478 | | 2 1 3 3 | 4 3 1 1 | 15 20 | (-) 1523 | 0.613173 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9381 Printed all single excitations greater than 0.090393 Printed all double excitations greater than 0.178407 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1680 Converging for 3 roots. Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 3 MULTIPLICITY 1 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3141935817 8.5496422671 2 0.5081231715 13.8267348468 3 0.6676635966 18.1680506503 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -112.732015216643987 @@ 3 2 -112.538085626772897 @@ 3 3 -112.378545201705663 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.5496 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.6161 % Double Excitation Contribution : 5.3839 % ||T1||/||T2|| : 4.1921 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 11 | | 0.944291 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 10 1 1 | 2 10 | 254 | 0.099115 | | 1 1 3 1 | 8 9 1 1 | 25 9 | 249 | 0.065647 | | 1 1 3 1 | 4 6 1 2 | 21 17 | 469 | 0.077856 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9549 Printed all single excitations greater than 0.194542 Printed all double excitations greater than 0.046406 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.8267 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 83.6304 % Double Excitation Contribution : 16.3696 % ||T1||/||T2|| : 2.2603 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 6 | | 0.890886 | +-----------------------------------------------------------------------------+ | 4 1 2 1 | 1 6 1 2 | 16 17 | 464 | 0.138065 | | 1 1 3 1 | 4 6 1 2 | 21 17 | 469 | 0.277226 | | 4 2 1 1 | 1 2 2 3 | 3 12 | 1383 | 0.145762 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9544 Printed all single excitations greater than 0.182899 Printed all double excitations greater than 0.080919 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 18.1681 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.9039 % Double Excitation Contribution : 9.0961 % ||T1||/||T2|| : 3.1613 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 18 | | 0.942613 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 4 6 2 3 | 9 28 | 765 | -0.077062 | | 3 1 1 1 | 4 6 3 3 | 14 28 | 770 | -0.120700 | | 4 1 2 1 | 1 6 1 2 | 16 17 | 464 | 0.061264 | | 4 2 1 1 | 1 2 2 3 | 3 12 | 1383 | 0.083379 | | 2 1 3 2 | 4 5 1 1 | 15 20 | 1523 | -0.156297 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9717 Printed all single excitations greater than 0.190687 Printed all double excitations greater than 0.060320 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 3332 Converging for 3 roots. Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 3 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2302541747 6.2655348127 2 0.4481847855 12.1957283959 3 0.6087212180 16.5641469385 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -112.815954623651834 @@ 3 2 -112.598024012789622 @@ 3 3 -112.437487580359800 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.2655 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9873 % Double Excitation Contribution (+/-): 0.1688 % / 0.8439 % ||T1||/||T2|| : 9.8867 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 11 | | 0.976651 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 6 2 2 | 6 17 | (-) 454 | -0.022334 | | 4 1 2 1 | 1 6 1 2 | 16 17 | (-) 464 | -0.034250 | | 1 1 3 1 | 8 9 1 1 | 25 9 | (-) 249 | -0.028561 | | 4 2 1 1 | 1 2 2 3 | 3 12 | (-) 1383 | -0.031725 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9784 Printed all single excitations greater than 0.198985 Printed all double excitations greater than 0.020126 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.1957 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7466 % Double Excitation Contribution (+/-): 0.3563 % / 1.8971 % ||T1||/||T2|| : 6.5862 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 6 | | 0.970225 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 10 1 1 | 2 10 | (-) 254 | 0.047076 | | 4 1 2 1 | 1 6 1 2 | 16 17 | (-) 464 | -0.065372 | | 1 1 3 1 | 8 9 1 1 | 25 9 | (-) 249 | 0.042091 | | 4 2 1 1 | 1 2 2 3 | 3 12 | (-) 1383 | -0.047397 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9756 Printed all single excitations greater than 0.197734 Printed all double excitations greater than 0.030023 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.5641 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 20.4273 % Double Excitation Contribution (+/-): 12.3712 % / 67.2016 % ||T1||/||T2|| : 0.5067 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 18 | | 0.393305 | | 3 1 | 1 2 | 6 | | 0.121069 | | 3 1 | 1 3 | 11 | | 0.101870 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 4 6 1 2 | 21 17 | (-) 469 | -0.463057 | | 4 2 1 1 | 1 2 2 3 | 3 12 | (+) 1383 | 0.331478 | | 4 2 1 1 | 1 2 2 3 | 3 12 | (-) 1383 | 0.613173 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9381 Printed all single excitations greater than 0.090393 Printed all double excitations greater than 0.178407 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1488 Converging for 3 roots. Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 4 MULTIPLICITY 1 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3522004642 9.5838621495 2 0.3570455044 9.7157024011 3 0.7078813567 19.2624315709 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -112.694008334141742 @@ 4 2 -112.689163293897707 @@ 4 3 -112.338327441662045 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.5839 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.6585 % Double Excitation Contribution : 5.3415 % ||T1||/||T2|| : 4.2097 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 12 | | 0.678241 | | 3 2 | 1 1 | 7 | | -0.678241 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 8 2 2 | 4 19 | 1076 | 0.086069 | | 3 1 2 1 | 3 8 1 2 | 9 19 | 1081 | 0.086069 | | 3 1 2 1 | 5 10 1 3 | 11 32 | 1291 | -0.086069 | | 2 1 3 1 | 5 10 1 3 | 16 32 | 1296 | -0.086069 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9745 Printed all single excitations greater than 0.194585 Printed all double excitations greater than 0.046223 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.7157 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.0415 % Double Excitation Contribution : 7.9585 % ||T1||/||T2|| : 3.4008 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 12 | | 0.669403 | | 3 2 | 1 1 | 7 | | 0.669403 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 3 | 11 11 | 291 | 0.088390 | | 4 1 1 1 | 2 8 2 2 | 4 19 | 1076 | -0.106858 | | 3 1 2 1 | 3 8 1 2 | 9 19 | 1081 | -0.096399 | | 3 1 2 1 | 5 10 1 3 | 11 32 | 1291 | -0.096399 | | 2 1 3 1 | 5 10 1 3 | 16 32 | 1296 | -0.106858 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9723 Printed all single excitations greater than 0.191877 Printed all double excitations greater than 0.056422 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.2624 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.3356 % Double Excitation Contribution : 98.6644 % ||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 | 12 | | 0.043767 | | 3 2 | 1 1 | 7 | | 0.043767 | | 4 1 | 1 2 | 3 | | 0.031574 | | 4 1 | 1 3 | 5 | | -0.091439 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 2 | 11 6 | 151 | 0.226892 | | 3 2 1 1 | 1 1 2 3 | 6 11 | 286 | 0.226892 | | 3 2 1 1 | 1 1 3 3 | 11 11 | 291 | -0.886005 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9493 Printed all single excitations greater than 0.023114 Printed all double excitations greater than 0.198660 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 2960 Converging for 3 roots. Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 4 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3223054283 8.7703768436 2 0.3435024442 9.3471769859 3 0.6626560646 18.0317887727 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -112.723903369971637 @@ 4 2 -112.702706354123009 @@ 4 3 -112.383552733721388 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.7704 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7816 % Double Excitation Contribution (+/-): 0.1500 % / 1.0683 % ||T1||/||T2|| : 9.0042 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 12 | | 0.691324 | | 3 2 | 1 1 | 7 | | 0.691323 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 8 2 2 | 4 19 | (-) 1076 | 0.039288 | | 3 1 2 1 | 3 8 1 2 | 9 19 | (-) 1081 | 0.030225 | | 3 1 2 1 | 5 10 1 3 | 11 32 | (-) 1291 | 0.030225 | | 2 1 3 1 | 5 10 1 3 | 16 32 | (-) 1296 | 0.039288 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9802 Printed all single excitations greater than 0.198778 Printed all double excitations greater than 0.022076 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.3472 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0667 % Double Excitation Contribution (+/-): 0.1664 % / 1.7669 % ||T1||/||T2|| : 7.1221 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 12 | | -0.690366 | | 3 2 | 1 1 | 7 | | 0.690366 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 3 | 11 11 | (-) 291 | -0.046049 | | 4 1 1 1 | 2 8 2 2 | 4 19 | (-) 1076 | 0.049903 | | 3 1 2 1 | 3 8 1 2 | 9 19 | (-) 1081 | 0.035067 | | 3 1 2 1 | 5 10 1 3 | 11 32 | (-) 1291 | -0.035067 | | 2 1 3 1 | 5 10 1 3 | 16 32 | (-) 1296 | -0.049903 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9812 Printed all single excitations greater than 0.198057 Printed all double excitations greater than 0.027809 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 18.0318 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.7118 % Double Excitation Contribution (+/-): 7.0578 % / 91.2304 % ||T1||/||T2|| : 0.1320 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 12 | | -0.090660 | | 3 2 | 1 1 | 7 | | 0.090660 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 2 | 11 6 | (-) 151 | -0.223014 | | 3 2 1 1 | 1 1 2 3 | 6 11 | (+) 286 | 0.247092 | | 3 2 1 1 | 1 1 2 3 | 6 11 | (-) 286 | -0.223017 | | 3 2 1 1 | 1 1 3 3 | 11 11 | (-) 291 | 0.842692 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9419 Printed all single excitations greater than 0.026167 Printed all double excitations greater than 0.198281 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 43 Number of t2 amplitudes : 1894 Total number of amplitudes in ccsd : 1937 Iter. 1: Coupled cluster RSTAR energy : -113.0462087983129749 Iter. 1: Coupled cluster CC3 energy : -113.0606221064995793 Iter. 2: Coupled cluster CC3 energy : -113.0592428341366542 Iter. 3: Coupled cluster CC3 energy : -113.0597588357743462 Iter. 4: Coupled cluster CC3 energy : -113.0598908618497802 Iter. 5: Coupled cluster CC3 energy : -113.0598884685882553 Iter. 6: Coupled cluster CC3 energy : -113.0598939909690870 Iter. 7: Coupled cluster CC3 energy : -113.0598945616799114 Iter. 8: Coupled cluster CC3 energy : -113.0598946338746629 Iter. 9: Coupled cluster CC3 energy : -113.0598946412073786 CC3 energy converged to within 0.10D-07 is -113.059894641207 Final 2-norm of the CC vector function: 5.97302783D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -112.7434585817 Total RSTAR energy: -113.0462087983 Total CC3 energy: -113.0598946412 +--------------------------------------------+ ! Calculating singlet intermediates for CCLR ! +--------------------------------------------+ E-intermediates calculated Fock-intermediate calculated Gamma-intermediate calculated BF-intermediate calculated C-intermediate calculated D-intermediate calculated +--------------------------------------------+ ! Calculating triplet intermediates for CCLR ! +--------------------------------------------+ Triplet D and CD intermediate calculated ******************************************************************* * * *---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------* * * *---------- CALCULATION OF EXCITATION ENERGIES >---------* * * ******************************************************************* +--------------------------+ ! CC3 Excitation Energies ! +--------------------------+ -------------------------- Symmetry class Nr.: 1 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1937 Converging for 3 roots. Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 1 MULTIPLICITY 1 CC3 excitation energies with Omega= 0.609500 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3573595613 9.7242483223 2 0.5146420734 14.0041231907 3 0.5997650029 16.3204359289 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -112.702535079955723 @@ 1 2 -112.545252567778761 @@ 1 3 -112.460129638333044 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.7242 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.3862 % Double Excitation Contribution : 6.6138 % ||T1||/||T2|| : 3.7577 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 34 | | 0.674561 | | 3 3 | 1 1 | 39 | | -0.674561 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 1 1 1 1 | 34 34 | 595 | -0.115323 | | 3 3 3 3 | 1 1 1 1 | 39 39 | 780 | 0.115323 | | 2 2 1 1 | 1 1 3 3 | 11 11 | 1012 | 0.054086 | | 3 3 1 1 | 1 1 3 3 | 11 11 | 1418 | -0.054086 | +=============================================================================+ 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 : 14.0041 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.1780 % Double Excitation Contribution : 8.8220 % ||T1||/||T2|| : 3.2148 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 23 | | 0.382456 | | 2 2 | 1 1 | 34 | | 0.596332 | | 3 3 | 1 1 | 39 | | 0.596332 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 1 1 1 1 | 34 34 | 595 | -0.115396 | | 3 2 3 2 | 1 1 1 1 | 39 34 | 775 | -0.126202 | | 3 3 3 3 | 1 1 1 1 | 39 39 | 780 | -0.115396 | | 2 3 3 2 | 1 1 1 1 | 12 7 | 1831 | -0.079840 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9521 Printed all single excitations greater than 0.190974 Printed all double excitations greater than 0.059404 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.3204 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.2596 % Double Excitation Contribution : 9.7404 % ||T1||/||T2|| : 3.0441 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 23 | | 0.879507 | | 2 2 | 1 1 | 34 | | -0.234622 | | 3 3 | 1 1 | 39 | | -0.234622 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 3 3 | 24 23 | 299 | 0.106719 | | 2 1 2 1 | 1 1 1 3 | 34 23 | 584 | 0.074147 | | 3 1 3 1 | 1 1 1 3 | 39 23 | 764 | 0.074147 | | 2 2 1 1 | 1 1 3 3 | 11 11 | 1012 | -0.084377 | | 1 2 2 1 | 1 1 1 3 | 16 11 | 1077 | 0.063794 | | 3 3 1 1 | 1 1 3 3 | 11 11 | 1418 | -0.084377 | | 1 3 3 1 | 1 1 1 3 | 18 11 | 1516 | 0.063794 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9635 Printed all single excitations greater than 0.190010 Printed all double excitations greater than 0.062419 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= 0.599765 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.357386 9.724957 2 0.514634 14.003900 3 0.599806 16.321550 Converged root to diff. -0.000041 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 3 -112.460088679651491 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.7250 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 | 34 | | 0.674578 | | 3 3 | 1 1 | 39 | | -0.674578 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 1 1 1 1 | 34 34 | 595 | -0.115273 | | 3 3 3 3 | 1 1 1 1 | 39 39 | 780 | 0.115273 | | 2 2 1 1 | 1 1 3 3 | 11 11 | 1012 | 0.054062 | | 3 3 1 1 | 1 1 3 3 | 11 11 | 1418 | -0.054062 | +=============================================================================+ 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 : 14.0039 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.1928 % Double Excitation Contribution : 8.8072 % ||T1||/||T2|| : 3.2178 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 23 | | 0.382104 | | 2 2 | 1 1 | 34 | | 0.596505 | | 3 3 | 1 1 | 39 | | 0.596505 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 1 1 1 1 | 34 34 | 595 | -0.115285 | | 3 2 3 2 | 1 1 1 1 | 39 34 | 775 | -0.125988 | | 3 3 3 3 | 1 1 1 1 | 39 39 | 780 | -0.115285 | | 2 3 3 2 | 1 1 1 1 | 12 7 | 1831 | -0.079810 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9521 Printed all single excitations greater than 0.190990 Printed all double excitations greater than 0.059354 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.3216 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.2683 % Double Excitation Contribution : 9.7317 % ||T1||/||T2|| : 3.0456 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 23 | | 0.879651 | | 2 2 | 1 1 | 34 | | -0.234467 | | 3 3 | 1 1 | 39 | | -0.234467 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 3 3 | 24 23 | 299 | 0.106706 | | 2 1 2 1 | 1 1 1 3 | 34 23 | 584 | 0.074155 | | 3 1 3 1 | 1 1 1 3 | 39 23 | 764 | 0.074155 | | 2 2 1 1 | 1 1 3 3 | 11 11 | 1012 | -0.084329 | | 1 2 2 1 | 1 1 1 3 | 16 11 | 1077 | 0.063783 | | 3 3 1 1 | 1 1 3 3 | 11 11 | 1418 | -0.084329 | | 1 3 3 1 | 1 1 1 3 | 18 11 | 1516 | 0.063783 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9636 Printed all single excitations greater than 0.190019 Printed all double excitations greater than 0.062391 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= 0.514634 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.357608 9.731015 2 0.514574 14.002283 Converged root to diff. 0.000059 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -112.545320198124884 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.7310 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.4500 % Double Excitation Contribution : 6.5500 % ||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 | 34 | | 0.674790 | | 3 3 | 1 1 | 39 | | -0.674790 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 1 1 1 1 | 34 34 | 595 | -0.114567 | | 3 3 3 3 | 1 1 1 1 | 39 39 | 780 | 0.114567 | | 2 2 1 1 | 1 1 3 3 | 11 11 | 1012 | 0.053648 | | 3 3 1 1 | 1 1 3 3 | 11 11 | 1418 | -0.053648 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9709 Printed all single excitations greater than 0.193339 Printed all double excitations greater than 0.051186 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.0023 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.3323 % Double Excitation Contribution : 8.6677 % ||T1||/||T2|| : 3.2461 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 23 | | 0.379375 | | 2 2 | 1 1 | 34 | | 0.597941 | | 3 3 | 1 1 | 39 | | 0.597941 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 1 1 1 1 | 34 34 | 595 | -0.114204 | | 3 2 3 2 | 1 1 1 1 | 39 34 | 775 | -0.124133 | | 3 3 3 3 | 1 1 1 1 | 39 39 | 780 | -0.114204 | | 2 3 3 2 | 1 1 1 1 | 12 7 | 1831 | -0.079175 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9522 Printed all single excitations greater than 0.191136 Printed all double excitations greater than 0.058882 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.357608 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.357991 9.741417 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.357991 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.357990 9.741405 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 -112.701904567913971 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.7414 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.5446 % Double Excitation Contribution : 6.4554 % ||T1||/||T2|| : 3.8067 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 34 | | 0.675130 | | 3 3 | 1 1 | 39 | | -0.675130 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 1 1 1 1 | 34 34 | 595 | -0.113457 | | 3 3 3 3 | 1 1 1 1 | 39 39 | 780 | 0.113457 | | 2 2 1 1 | 1 1 3 3 | 11 11 | 1012 | 0.052901 | | 3 3 1 1 | 1 1 3 3 | 11 11 | 1418 | -0.052901 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9711 Printed all single excitations greater than 0.193437 Printed all double excitations greater than 0.050815 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 3831 Converging for 3 roots. Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 1 MULTIPLICITY 3 CC3 excitation energies with Omega= 0.548920 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2916785497 7.9369770804 2 0.3256606503 8.8616770783 3 0.5399905283 14.6938897365 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -112.768216091554336 @@ 1 2 -112.734233990871928 @@ 1 3 -112.519904112863301 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.9370 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8210 % Double Excitation Contribution (+/-): 0.6351 % / 0.5439 % ||T1||/||T2|| : 9.1551 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 34 | | 0.689358 | | 3 3 | 1 1 | 39 | | 0.689358 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 39 34 | (+) 775 | -0.062256 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9769 Printed all single excitations greater than 0.198817 Printed all double excitations greater than 0.021717 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.8617 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4867 % Double Excitation Contribution (+/-): 0.1608 % / 1.3525 % ||T1||/||T2|| : 8.0674 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 34 | | -0.690560 | | 3 3 | 1 1 | 39 | | 0.690560 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 39 34 | (-) 775 | 0.082732 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9801 Printed all single excitations greater than 0.198481 Printed all double excitations greater than 0.024603 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.6939 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9135 % Double Excitation Contribution (+/-): 0.2526 % / 1.8340 % ||T1||/||T2|| : 6.8503 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 23 | | 0.977318 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 3 3 | 24 23 | (-) 299 | 0.035987 | | 2 1 2 1 | 1 1 1 2 | 34 12 | (-) 573 | 0.031910 | | 2 1 2 1 | 1 1 1 3 | 34 23 | (-) 584 | 0.042290 | | 2 1 2 1 | 2 1 1 3 | 35 23 | (-) 618 | -0.029095 | | 3 1 3 1 | 1 1 1 2 | 39 12 | (-) 753 | 0.031910 | | 3 1 3 1 | 1 1 1 3 | 39 23 | (-) 764 | 0.042290 | | 3 1 3 1 | 2 1 1 3 | 40 23 | (-) 803 | -0.029095 | | 2 2 1 1 | 1 1 3 2 | 11 6 | (-) 1007 | 0.029297 | | 1 2 2 1 | 1 1 1 3 | 16 11 | (-) 1077 | -0.039596 | | 3 3 1 1 | 1 1 3 2 | 11 6 | (-) 1413 | 0.029297 | | 1 3 3 1 | 1 1 1 3 | 18 11 | (-) 1516 | -0.039596 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9842 Printed all single excitations greater than 0.197902 Printed all double excitations greater than 0.028890 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= 0.539991 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.291659 7.936454 2 0.325648 8.861346 3 0.540027 14.694887 Converged root to diff. -0.000037 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 3 -112.519867456729799 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.9365 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8210 % Double Excitation Contribution (+/-): 0.6351 % / 0.5439 % ||T1||/||T2|| : 9.1551 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 34 | | 0.689357 | | 3 3 | 1 1 | 39 | | 0.689357 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 39 34 | (+) 775 | -0.062256 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9769 Printed all single excitations greater than 0.198817 Printed all double excitations greater than 0.021717 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 : 98.4867 % Double Excitation Contribution (+/-): 0.1608 % / 1.3525 % ||T1||/||T2|| : 8.0674 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 34 | | -0.690560 | | 3 3 | 1 1 | 39 | | 0.690560 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 39 34 | (-) 775 | 0.082732 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9801 Printed all single excitations greater than 0.198481 Printed all double excitations greater than 0.024603 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.6949 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9135 % Double Excitation Contribution (+/-): 0.2526 % / 1.8340 % ||T1||/||T2|| : 6.8503 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 23 | | 0.977318 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 3 3 | 24 23 | (-) 299 | 0.035987 | | 2 1 2 1 | 1 1 1 2 | 34 12 | (-) 573 | 0.031910 | | 2 1 2 1 | 1 1 1 3 | 34 23 | (-) 584 | 0.042290 | | 2 1 2 1 | 2 1 1 3 | 35 23 | (-) 618 | -0.029095 | | 3 1 3 1 | 1 1 1 2 | 39 12 | (-) 753 | 0.031910 | | 3 1 3 1 | 1 1 1 3 | 39 23 | (-) 764 | 0.042290 | | 3 1 3 1 | 2 1 1 3 | 40 23 | (-) 803 | -0.029095 | | 2 2 1 1 | 1 1 3 2 | 11 6 | (-) 1007 | 0.029297 | | 1 2 2 1 | 1 1 1 3 | 16 11 | (-) 1077 | -0.039596 | | 3 3 1 1 | 1 1 3 2 | 11 6 | (-) 1413 | 0.029297 | | 1 3 3 1 | 1 1 1 3 | 18 11 | (-) 1516 | -0.039596 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9842 Printed all single excitations greater than 0.197902 Printed all double excitations greater than 0.028890 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= 0.325648 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.291569 7.933991 2 0.325789 8.865171 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= 0.325789 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.291569 7.933997 2 0.325789 8.865175 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 -112.734105430578879 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.9340 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8501 % Double Excitation Contribution (+/-): 0.6087 % / 0.5412 % ||T1||/||T2|| : 9.2717 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 34 | | 0.689441 | | 3 3 | 1 1 | 39 | | 0.689441 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 39 34 | (+) 775 | -0.060462 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9769 Printed all single excitations greater than 0.198847 Printed all double excitations greater than 0.021447 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.8652 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5249 % Double Excitation Contribution (+/-): 0.1599 % / 1.3152 % ||T1||/||T2|| : 8.1726 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 34 | | -0.690685 | | 3 3 | 1 1 | 39 | | 0.690685 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 39 34 | (-) 775 | 0.080922 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9801 Printed all single excitations greater than 0.198519 Printed all double excitations greater than 0.024291 Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.291569 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.291559 7.933727 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 -112.768335522358797 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.9337 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8540 % Double Excitation Contribution (+/-): 0.6053 % / 0.5408 % ||T1||/||T2|| : 9.2875 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 34 | | 0.689453 | | 3 3 | 1 1 | 39 | | 0.689453 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 39 34 | (+) 775 | -0.060225 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9769 Printed all single excitations greater than 0.198851 Printed all double excitations greater than 0.021411 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1680 Converging for 3 roots. Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 2 MULTIPLICITY 1 CC3 excitation energies with Omega= 0.667664 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3095451820 8.4231528765 2 0.4945554184 13.4575375021 3 0.6399096080 17.4128262024 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -112.750349459252547 @@ 2 2 -112.565339222848749 @@ 2 3 -112.419985033227391 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.4232 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.2497 % Double Excitation Contribution : 6.7503 % ||T1||/||T2|| : 3.7167 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 11 | | 0.941154 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 10 1 1 | 2 10 | 254 | 0.080013 | | 1 1 2 1 | 10 9 1 1 | 25 9 | 249 | 0.115779 | | 1 1 2 1 | 1 6 1 2 | 16 17 | 464 | 0.092499 | | 1 1 2 1 | 6 6 1 2 | 21 17 | 469 | 0.055052 | | 2 1 3 3 | 4 3 1 1 | 15 20 | 1523 | 0.052752 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9591 Printed all single excitations greater than 0.193132 Printed all double excitations greater than 0.051963 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.4575 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 72.6532 % Double Excitation Contribution : 27.3468 % ||T1||/||T2|| : 1.6299 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 6 | | 0.834186 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 10 9 1 1 | 25 9 | 249 | -0.113733 | | 1 1 2 1 | 1 6 1 2 | 16 17 | 464 | 0.361004 | | 1 1 2 1 | 6 6 1 2 | 21 17 | 469 | 0.185202 | | 2 1 3 3 | 4 3 1 1 | 15 20 | 1523 | 0.201728 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9561 Printed all single excitations greater than 0.170474 Printed all double excitations greater than 0.104588 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.4128 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 20.1762 % Double Excitation Contribution : 79.8238 % ||T1||/||T2|| : 0.5028 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 16 | | -0.212823 | | 2 1 | 1 1 | 1 | | -0.091593 | | 2 1 | 1 2 | 6 | | 0.336735 | | 2 1 | 1 3 | 11 | | 0.155062 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 1 6 1 2 | 16 17 | 464 | -0.408262 | | 4 3 1 1 | 1 2 2 3 | 3 12 | 1383 | 0.365070 | | 2 1 3 3 | 4 3 1 1 | 15 20 | 1523 | -0.616440 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9333 Printed all single excitations greater than 0.089836 Printed all double excitations greater than 0.178688 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= 0.639910 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.309678 8.426765 2 0.494772 13.463420 3 0.640474 17.428191 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= 0.640474 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.309675 8.426697 2 0.494767 13.463304 3 0.640465 17.427939 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 -112.419429652948850 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.4267 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.2664 % Double Excitation Contribution : 6.7336 % ||T1||/||T2|| : 3.7217 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 11 | | 0.941178 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 10 1 1 | 2 10 | 254 | 0.079779 | | 1 1 2 1 | 10 9 1 1 | 25 9 | 249 | 0.115542 | | 1 1 2 1 | 1 6 1 2 | 16 17 | 464 | 0.092403 | | 1 1 2 1 | 6 6 1 2 | 21 17 | 469 | 0.055024 | | 2 1 3 3 | 4 3 1 1 | 15 20 | 1523 | 0.052622 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9591 Printed all single excitations greater than 0.193149 Printed all double excitations greater than 0.051898 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.4633 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 72.8052 % Double Excitation Contribution : 27.1948 % ||T1||/||T2|| : 1.6362 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 6 | | 0.834995 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 10 9 1 1 | 25 9 | 249 | -0.112829 | | 1 1 2 1 | 1 6 1 2 | 16 17 | 464 | 0.360132 | | 1 1 2 1 | 6 6 1 2 | 21 17 | 469 | 0.184533 | | 2 1 3 3 | 4 3 1 1 | 15 20 | 1523 | 0.201290 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9561 Printed all single excitations greater than 0.170652 Printed all double excitations greater than 0.104297 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.4279 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 20.2273 % Double Excitation Contribution : 79.7727 % ||T1||/||T2|| : 0.5035 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 16 | | -0.215669 | | 2 1 | 1 1 | 1 | | -0.091796 | | 2 1 | 1 2 | 6 | | 0.335614 | | 2 1 | 1 3 | 11 | | 0.154766 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 1 6 1 2 | 16 17 | 464 | -0.409526 | | 4 3 1 1 | 1 2 2 3 | 3 12 | 1383 | 0.363822 | | 2 1 3 3 | 4 3 1 1 | 15 20 | 1523 | -0.615767 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9332 Printed all single excitations greater than 0.089950 Printed all double excitations greater than 0.178631 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= 0.494767 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.310326 8.444403 2 0.495824 13.492045 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= 0.495824 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.310322 8.444292 2 0.495817 13.491862 Converged root to diff. 0.000007 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -112.564077808060588 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.4443 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.3476 % Double Excitation Contribution : 6.6524 % ||T1||/||T2|| : 3.7460 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 11 | | 0.941287 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 10 1 1 | 2 10 | 254 | 0.078660 | | 1 1 2 1 | 10 9 1 1 | 25 9 | 249 | 0.114407 | | 1 1 2 1 | 1 6 1 2 | 16 17 | 464 | 0.091897 | | 1 1 2 1 | 6 6 1 2 | 21 17 | 469 | 0.054854 | | 2 1 3 3 | 4 3 1 1 | 15 20 | 1523 | 0.052009 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9589 Printed all single excitations greater than 0.193233 Printed all double excitations greater than 0.051584 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.4919 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 73.5431 % Double Excitation Contribution : 26.4569 % ||T1||/||T2|| : 1.6673 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 6 | | 0.838914 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 10 9 1 1 | 25 9 | 249 | -0.108636 | | 1 1 2 1 | 1 6 1 2 | 16 17 | 464 | 0.355761 | | 1 1 2 1 | 6 6 1 2 | 21 17 | 469 | 0.181285 | | 2 1 3 3 | 4 3 1 1 | 15 20 | 1523 | 0.198994 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9564 Printed all single excitations greater than 0.171515 Printed all double excitations greater than 0.102873 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.310322 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.311047 8.464021 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.311047 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.311045 8.463956 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 -112.748849964393017 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.4640 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.4378 % Double Excitation Contribution : 6.5622 % ||T1||/||T2|| : 3.7734 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 11 | | 0.941427 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 10 1 1 | 2 10 | 254 | 0.077469 | | 1 1 2 1 | 10 9 1 1 | 25 9 | 249 | 0.113158 | | 1 1 2 1 | 1 6 1 2 | 16 17 | 464 | 0.091311 | | 1 1 2 1 | 6 6 1 2 | 21 17 | 469 | 0.054648 | | 2 1 3 3 | 4 3 1 1 | 15 20 | 1523 | 0.051287 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9587 Printed all single excitations greater than 0.193326 Printed all double excitations greater than 0.051233 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 3332 Converging for 3 roots. Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 2 MULTIPLICITY 3 CC3 excitation energies with Omega= 0.608721 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2258808288 6.1465300176 2 0.4460117464 12.1365969926 3 0.5481352292 14.9155183210 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -112.834013812426306 @@ 2 2 -112.613882894836692 @@ 2 3 -112.511759411998412 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.1465 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7192 % Double Excitation Contribution (+/-): 0.2145 % / 1.0663 % ||T1||/||T2|| : 8.7794 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 11 | | 0.976431 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 10 1 1 | 2 10 | (-) 254 | -0.033579 | | 2 1 1 1 | 1 6 2 2 | 6 17 | (-) 454 | -0.023646 | | 1 1 2 1 | 6 6 1 2 | 21 17 | (+) 469 | 0.022891 | | 1 1 2 1 | 6 6 1 2 | 21 17 | (-) 469 | -0.043193 | | 2 1 3 3 | 4 3 1 1 | 15 20 | (-) 1523 | -0.040248 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9793 Printed all single excitations greater than 0.198715 Printed all double excitations greater than 0.022634 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.1366 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.9322 % Double Excitation Contribution (+/-): 0.6626 % / 3.4052 % ||T1||/||T2|| : 4.8563 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 6 | | 0.959702 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 10 1 1 | 2 10 | (+) 254 | -0.043544 | | 2 1 1 1 | 2 10 1 1 | 2 10 | (-) 254 | 0.061743 | | 1 1 2 1 | 10 9 1 1 | 25 9 | (-) 249 | 0.065697 | | 1 1 2 1 | 6 6 1 2 | 21 17 | (+) 469 | 0.047562 | | 1 1 2 1 | 6 6 1 2 | 21 17 | (-) 469 | -0.096298 | | 2 1 3 3 | 4 3 1 1 | 15 20 | (-) 1523 | -0.076477 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9739 Printed all single excitations greater than 0.195890 Printed all double excitations greater than 0.040338 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.9155 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 10.7455 % Double Excitation Contribution (+/-): 14.3830 % / 74.8715 % ||T1||/||T2|| : 0.3470 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 16 | | 0.111811 | | 2 1 | 1 2 | 6 | | 0.236204 | | 2 1 | 1 3 | 11 | | 0.143788 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 1 6 1 2 | 16 17 | (-) 464 | -0.486528 | | 1 1 2 1 | 6 6 1 2 | 21 17 | (+) 469 | -0.359868 | | 2 1 3 3 | 4 3 1 1 | 15 20 | (-) 1523 | 0.655950 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9410 Printed all single excitations greater than 0.065561 Printed all double excitations greater than 0.188949 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= 0.548135 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.226185 6.154812 2 0.446134 12.139935 3 0.549379 14.949362 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= 0.549379 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.226180 6.154678 2 0.446141 12.140127 3 0.549355 14.948708 Converged root to diff. 0.000024 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 3 -112.510539699583930 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.1547 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7251 % Double Excitation Contribution (+/-): 0.2134 % / 1.0615 % ||T1||/||T2|| : 8.7999 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 11 | | 0.976444 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 10 1 1 | 2 10 | (-) 254 | -0.033454 | | 2 1 1 1 | 1 6 2 2 | 6 17 | (-) 454 | -0.023625 | | 1 1 2 1 | 6 6 1 2 | 21 17 | (+) 469 | 0.022807 | | 1 1 2 1 | 6 6 1 2 | 21 17 | (-) 469 | -0.043055 | | 2 1 3 3 | 4 3 1 1 | 15 20 | (-) 1523 | -0.040068 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9793 Printed all single excitations greater than 0.198721 Printed all double excitations greater than 0.022582 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.1401 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.0076 % Double Excitation Contribution (+/-): 0.6467 % / 3.3457 % ||T1||/||T2|| : 4.9038 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 6 | | 0.960177 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 10 1 1 | 2 10 | (+) 254 | -0.042812 | | 2 1 1 1 | 2 10 1 1 | 2 10 | (-) 254 | 0.060876 | | 1 1 2 1 | 10 9 1 1 | 25 9 | (-) 249 | 0.064893 | | 1 1 2 1 | 6 6 1 2 | 21 17 | (+) 469 | 0.046771 | | 1 1 2 1 | 6 6 1 2 | 21 17 | (-) 469 | -0.095317 | | 2 1 3 3 | 4 3 1 1 | 15 20 | (-) 1523 | -0.075697 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9740 Printed all single excitations greater than 0.195967 Printed all double excitations greater than 0.039962 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.9487 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 10.6278 % Double Excitation Contribution (+/-): 14.4019 % / 74.9703 % ||T1||/||T2|| : 0.3448 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 16 | | 0.113691 | | 2 1 | 1 2 | 6 | | 0.233135 | | 2 1 | 1 3 | 11 | | 0.143034 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 1 6 1 2 | 16 17 | (-) 464 | -0.486535 | | 1 1 2 1 | 6 6 1 2 | 21 17 | (+) 469 | -0.360066 | | 2 1 3 3 | 4 3 1 1 | 15 20 | (-) 1523 | 0.656408 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9407 Printed all single excitations greater than 0.065201 Printed all double excitations greater than 0.189074 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= 0.446141 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.226662 6.167793 2 0.446329 12.145231 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= 0.446329 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.226662 6.167775 2 0.446330 12.145259 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 -112.613564577232140 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.1678 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7344 % Double Excitation Contribution (+/-): 0.2119 % / 1.0537 % ||T1||/||T2|| : 8.8327 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 11 | | 0.976463 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 10 1 1 | 2 10 | (-) 254 | -0.033255 | | 2 1 1 1 | 1 6 2 2 | 6 17 | (-) 454 | -0.023598 | | 1 1 2 1 | 6 6 1 2 | 21 17 | (+) 469 | 0.022699 | | 1 1 2 1 | 6 6 1 2 | 21 17 | (-) 469 | -0.042804 | | 2 1 3 3 | 4 3 1 1 | 15 20 | (-) 1523 | -0.039791 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9793 Printed all single excitations greater than 0.198730 Printed all double excitations greater than 0.022499 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.1453 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.1213 % Double Excitation Contribution (+/-): 0.6242 % / 3.2545 % ||T1||/||T2|| : 4.9781 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 6 | | 0.960898 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 10 1 1 | 2 10 | (+) 254 | -0.041717 | | 2 1 1 1 | 2 10 1 1 | 2 10 | (-) 254 | 0.059576 | | 1 1 2 1 | 10 9 1 1 | 25 9 | (-) 249 | 0.063701 | | 1 1 2 1 | 6 6 1 2 | 21 17 | (+) 469 | 0.045698 | | 1 1 2 1 | 6 6 1 2 | 21 17 | (-) 469 | -0.093707 | | 2 1 3 3 | 4 3 1 1 | 15 20 | (-) 1523 | -0.074516 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9742 Printed all single excitations greater than 0.196083 Printed all double excitations greater than 0.039389 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.226662 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.227553 6.192038 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.227553 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.227551 6.191969 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 -112.832343964585803 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.1920 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7528 % Double Excitation Contribution (+/-): 0.2091 % / 1.0381 % ||T1||/||T2|| : 8.8982 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 11 | | 0.976495 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 10 1 1 | 2 10 | (-) 254 | -0.032864 | | 2 1 1 1 | 1 6 2 2 | 6 17 | (-) 454 | -0.023552 | | 1 1 2 1 | 6 6 1 2 | 21 17 | (+) 469 | 0.022490 | | 1 1 2 1 | 6 6 1 2 | 21 17 | (-) 469 | -0.042332 | | 2 1 3 3 | 4 3 1 1 | 15 20 | (-) 1523 | -0.039203 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9793 Printed all single excitations greater than 0.198749 Printed all double excitations greater than 0.022336 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1680 Converging for 3 roots. Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 3 MULTIPLICITY 1 CC3 excitation energies with Omega= 0.667664 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3095451820 8.4231528765 2 0.4945554184 13.4575375021 3 0.6399096080 17.4128262024 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -112.750349459252547 @@ 3 2 -112.565339222848749 @@ 3 3 -112.419985033227391 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.4232 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.2497 % Double Excitation Contribution : 6.7503 % ||T1||/||T2|| : 3.7167 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 11 | | 0.941154 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 10 1 1 | 2 10 | 254 | 0.115779 | | 4 1 2 1 | 1 6 1 2 | 16 17 | 464 | 0.055052 | | 1 1 3 1 | 8 9 1 1 | 25 9 | 249 | 0.080013 | | 1 1 3 1 | 4 6 1 2 | 21 17 | 469 | 0.092499 | | 4 2 1 1 | 1 2 2 3 | 3 12 | 1383 | 0.052752 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9591 Printed all single excitations greater than 0.193132 Printed all double excitations greater than 0.051963 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.4575 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 72.6532 % Double Excitation Contribution : 27.3468 % ||T1||/||T2|| : 1.6299 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 6 | | 0.834186 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 10 1 1 | 2 10 | 254 | -0.113733 | | 4 1 2 1 | 1 6 1 2 | 16 17 | 464 | 0.185202 | | 1 1 3 1 | 4 6 1 2 | 21 17 | 469 | 0.361004 | | 4 2 1 1 | 1 2 2 3 | 3 12 | 1383 | 0.201728 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9561 Printed all single excitations greater than 0.170474 Printed all double excitations greater than 0.104588 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.4128 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 20.1762 % Double Excitation Contribution : 79.8238 % ||T1||/||T2|| : 0.5028 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 18 | | -0.212823 | | 3 1 | 1 1 | 1 | | -0.091593 | | 3 1 | 1 2 | 6 | | 0.336735 | | 3 1 | 1 3 | 11 | | 0.155062 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 4 6 1 2 | 21 17 | 469 | -0.408262 | | 4 2 1 1 | 1 2 2 3 | 3 12 | 1383 | -0.616440 | | 2 1 3 2 | 4 5 1 1 | 15 20 | 1523 | 0.365070 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9333 Printed all single excitations greater than 0.089836 Printed all double excitations greater than 0.178688 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= 0.639910 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.309678 8.426765 2 0.494772 13.463420 3 0.640474 17.428191 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= 0.640474 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.309675 8.426697 2 0.494767 13.463304 3 0.640465 17.427939 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 -112.419429652948850 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.4267 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.2664 % Double Excitation Contribution : 6.7336 % ||T1||/||T2|| : 3.7217 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 11 | | 0.941178 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 10 1 1 | 2 10 | 254 | 0.115542 | | 4 1 2 1 | 1 6 1 2 | 16 17 | 464 | 0.055024 | | 1 1 3 1 | 8 9 1 1 | 25 9 | 249 | 0.079779 | | 1 1 3 1 | 4 6 1 2 | 21 17 | 469 | 0.092403 | | 4 2 1 1 | 1 2 2 3 | 3 12 | 1383 | 0.052622 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9591 Printed all single excitations greater than 0.193149 Printed all double excitations greater than 0.051898 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.4633 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 72.8052 % Double Excitation Contribution : 27.1948 % ||T1||/||T2|| : 1.6362 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 6 | | 0.834995 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 10 1 1 | 2 10 | 254 | -0.112829 | | 4 1 2 1 | 1 6 1 2 | 16 17 | 464 | 0.184533 | | 1 1 3 1 | 4 6 1 2 | 21 17 | 469 | 0.360132 | | 4 2 1 1 | 1 2 2 3 | 3 12 | 1383 | 0.201290 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9561 Printed all single excitations greater than 0.170652 Printed all double excitations greater than 0.104297 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.4279 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 20.2273 % Double Excitation Contribution : 79.7727 % ||T1||/||T2|| : 0.5035 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 18 | | -0.215669 | | 3 1 | 1 1 | 1 | | -0.091796 | | 3 1 | 1 2 | 6 | | 0.335614 | | 3 1 | 1 3 | 11 | | 0.154766 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 4 6 1 2 | 21 17 | 469 | -0.409526 | | 4 2 1 1 | 1 2 2 3 | 3 12 | 1383 | -0.615767 | | 2 1 3 2 | 4 5 1 1 | 15 20 | 1523 | 0.363822 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9332 Printed all single excitations greater than 0.089950 Printed all double excitations greater than 0.178631 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= 0.494767 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.310326 8.444403 2 0.495824 13.492045 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= 0.495824 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.310322 8.444292 2 0.495817 13.491862 Converged root to diff. 0.000007 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -112.564077808060603 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.4443 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.3476 % Double Excitation Contribution : 6.6524 % ||T1||/||T2|| : 3.7460 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 11 | | 0.941287 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 10 1 1 | 2 10 | 254 | 0.114407 | | 4 1 2 1 | 1 6 1 2 | 16 17 | 464 | 0.054854 | | 1 1 3 1 | 8 9 1 1 | 25 9 | 249 | 0.078660 | | 1 1 3 1 | 4 6 1 2 | 21 17 | 469 | 0.091897 | | 4 2 1 1 | 1 2 2 3 | 3 12 | 1383 | 0.052009 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9589 Printed all single excitations greater than 0.193233 Printed all double excitations greater than 0.051584 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.4919 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 73.5431 % Double Excitation Contribution : 26.4569 % ||T1||/||T2|| : 1.6673 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 6 | | 0.838914 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 10 1 1 | 2 10 | 254 | -0.108636 | | 4 1 2 1 | 1 6 1 2 | 16 17 | 464 | 0.181285 | | 1 1 3 1 | 4 6 1 2 | 21 17 | 469 | 0.355761 | | 4 2 1 1 | 1 2 2 3 | 3 12 | 1383 | 0.198994 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9564 Printed all single excitations greater than 0.171515 Printed all double excitations greater than 0.102873 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.310322 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.311047 8.464021 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.311047 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.311045 8.463956 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 -112.748849964393031 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.4640 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.4378 % Double Excitation Contribution : 6.5622 % ||T1||/||T2|| : 3.7734 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 11 | | 0.941427 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 10 1 1 | 2 10 | 254 | 0.113158 | | 4 1 2 1 | 1 6 1 2 | 16 17 | 464 | 0.054648 | | 1 1 3 1 | 8 9 1 1 | 25 9 | 249 | 0.077469 | | 1 1 3 1 | 4 6 1 2 | 21 17 | 469 | 0.091311 | | 4 2 1 1 | 1 2 2 3 | 3 12 | 1383 | 0.051287 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9587 Printed all single excitations greater than 0.193326 Printed all double excitations greater than 0.051233 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 3332 Converging for 3 roots. Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 3 MULTIPLICITY 3 CC3 excitation energies with Omega= 0.608721 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2258808288 6.1465300176 2 0.4460117464 12.1365969926 3 0.5481352292 14.9155183210 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -112.834013812426306 @@ 3 2 -112.613882894836692 @@ 3 3 -112.511759411998412 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.1465 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7192 % Double Excitation Contribution (+/-): 0.2145 % / 1.0663 % ||T1||/||T2|| : 8.7794 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 11 | | 0.976431 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 6 2 2 | 6 17 | (-) 454 | -0.023646 | | 4 1 2 1 | 1 6 1 2 | 16 17 | (-) 464 | -0.043193 | | 1 1 3 1 | 8 9 1 1 | 25 9 | (-) 249 | -0.033579 | | 4 2 1 1 | 1 2 2 3 | 3 12 | (+) 1383 | -0.022891 | | 4 2 1 1 | 1 2 2 3 | 3 12 | (-) 1383 | -0.040248 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9793 Printed all single excitations greater than 0.198715 Printed all double excitations greater than 0.022634 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.1366 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.9322 % Double Excitation Contribution (+/-): 0.6626 % / 3.4052 % ||T1||/||T2|| : 4.8563 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 6 | | 0.959702 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 10 1 1 | 2 10 | (-) 254 | 0.065697 | | 4 1 2 1 | 1 6 1 2 | 16 17 | (-) 464 | -0.096298 | | 1 1 3 1 | 8 9 1 1 | 25 9 | (-) 249 | 0.061743 | | 4 2 1 1 | 1 2 2 3 | 3 12 | (+) 1383 | -0.047562 | | 4 2 1 1 | 1 2 2 3 | 3 12 | (-) 1383 | -0.076477 | | 2 2 3 1 | 3 1 1 3 | 14 11 | (+) 1378 | 0.043544 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9739 Printed all single excitations greater than 0.195890 Printed all double excitations greater than 0.040338 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.9155 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 10.7455 % Double Excitation Contribution (+/-): 14.3830 % / 74.8715 % ||T1||/||T2|| : 0.3470 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 18 | | 0.111811 | | 3 1 | 1 2 | 6 | | 0.236204 | | 3 1 | 1 3 | 11 | | 0.143788 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 4 6 1 2 | 21 17 | (-) 469 | -0.486528 | | 4 2 1 1 | 1 2 2 3 | 3 12 | (+) 1383 | 0.359868 | | 4 2 1 1 | 1 2 2 3 | 3 12 | (-) 1383 | 0.655950 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9410 Printed all single excitations greater than 0.065561 Printed all double excitations greater than 0.188949 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= 0.548135 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.226185 6.154812 2 0.446134 12.139935 3 0.549379 14.949362 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= 0.549379 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.226180 6.154678 2 0.446141 12.140127 3 0.549355 14.948708 Converged root to diff. 0.000024 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 3 -112.510539699583930 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.1547 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7251 % Double Excitation Contribution (+/-): 0.2134 % / 1.0615 % ||T1||/||T2|| : 8.7999 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 11 | | 0.976444 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 6 2 2 | 6 17 | (-) 454 | -0.023625 | | 4 1 2 1 | 1 6 1 2 | 16 17 | (-) 464 | -0.043055 | | 1 1 3 1 | 8 9 1 1 | 25 9 | (-) 249 | -0.033454 | | 4 2 1 1 | 1 2 2 3 | 3 12 | (+) 1383 | -0.022807 | | 4 2 1 1 | 1 2 2 3 | 3 12 | (-) 1383 | -0.040068 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9793 Printed all single excitations greater than 0.198721 Printed all double excitations greater than 0.022582 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.1401 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.0076 % Double Excitation Contribution (+/-): 0.6467 % / 3.3457 % ||T1||/||T2|| : 4.9038 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 6 | | 0.960177 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 10 1 1 | 2 10 | (-) 254 | 0.064893 | | 4 1 2 1 | 1 6 1 2 | 16 17 | (-) 464 | -0.095317 | | 1 1 3 1 | 8 9 1 1 | 25 9 | (-) 249 | 0.060876 | | 4 2 1 1 | 1 2 2 3 | 3 12 | (+) 1383 | -0.046771 | | 4 2 1 1 | 1 2 2 3 | 3 12 | (-) 1383 | -0.075697 | | 2 2 3 1 | 3 1 1 3 | 14 11 | (+) 1378 | 0.042812 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9740 Printed all single excitations greater than 0.195967 Printed all double excitations greater than 0.039962 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.9487 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 10.6278 % Double Excitation Contribution (+/-): 14.4019 % / 74.9703 % ||T1||/||T2|| : 0.3448 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 18 | | 0.113691 | | 3 1 | 1 2 | 6 | | 0.233135 | | 3 1 | 1 3 | 11 | | 0.143034 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 4 6 1 2 | 21 17 | (-) 469 | -0.486535 | | 4 2 1 1 | 1 2 2 3 | 3 12 | (+) 1383 | 0.360066 | | 4 2 1 1 | 1 2 2 3 | 3 12 | (-) 1383 | 0.656408 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9407 Printed all single excitations greater than 0.065201 Printed all double excitations greater than 0.189074 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= 0.446141 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.226662 6.167793 2 0.446329 12.145231 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= 0.446329 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.226662 6.167775 2 0.446330 12.145259 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 -112.613564577232140 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.1678 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7344 % Double Excitation Contribution (+/-): 0.2119 % / 1.0537 % ||T1||/||T2|| : 8.8327 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 11 | | 0.976463 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 6 2 2 | 6 17 | (-) 454 | -0.023598 | | 4 1 2 1 | 1 6 1 2 | 16 17 | (-) 464 | -0.042804 | | 1 1 3 1 | 8 9 1 1 | 25 9 | (-) 249 | -0.033255 | | 4 2 1 1 | 1 2 2 3 | 3 12 | (+) 1383 | -0.022699 | | 4 2 1 1 | 1 2 2 3 | 3 12 | (-) 1383 | -0.039791 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9793 Printed all single excitations greater than 0.198730 Printed all double excitations greater than 0.022499 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.1453 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.1213 % Double Excitation Contribution (+/-): 0.6242 % / 3.2545 % ||T1||/||T2|| : 4.9781 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 6 | | 0.960898 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 10 1 1 | 2 10 | (-) 254 | 0.063701 | | 4 1 2 1 | 1 6 1 2 | 16 17 | (-) 464 | -0.093707 | | 1 1 3 1 | 8 9 1 1 | 25 9 | (-) 249 | 0.059576 | | 4 2 1 1 | 1 2 2 3 | 3 12 | (+) 1383 | -0.045698 | | 4 2 1 1 | 1 2 2 3 | 3 12 | (-) 1383 | -0.074516 | | 2 2 3 1 | 3 1 1 3 | 14 11 | (+) 1378 | 0.041717 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9742 Printed all single excitations greater than 0.196083 Printed all double excitations greater than 0.039389 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.226662 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.227553 6.192038 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.227553 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.227551 6.191969 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 -112.832343964585803 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.1920 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7528 % Double Excitation Contribution (+/-): 0.2091 % / 1.0381 % ||T1||/||T2|| : 8.8982 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 11 | | 0.976495 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 6 2 2 | 6 17 | (-) 454 | -0.023552 | | 4 1 2 1 | 1 6 1 2 | 16 17 | (-) 464 | -0.042332 | | 1 1 3 1 | 8 9 1 1 | 25 9 | (-) 249 | -0.032864 | | 4 2 1 1 | 1 2 2 3 | 3 12 | (+) 1383 | -0.022490 | | 4 2 1 1 | 1 2 2 3 | 3 12 | (-) 1383 | -0.039203 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9793 Printed all single excitations greater than 0.198749 Printed all double excitations greater than 0.022336 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1488 Converging for 3 roots. Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 4 MULTIPLICITY 1 CC3 excitation energies with Omega= 0.707881 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3530773019 9.6077221173 2 0.3570793797 9.7166241949 3 0.6269203804 17.0593713413 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -112.706817339327401 @@ 4 2 -112.702815261490457 @@ 4 3 -112.432974260765718 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.6077 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.1685 % Double Excitation Contribution : 6.8315 % ||T1||/||T2|| : 3.6930 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 12 | | 0.673105 | | 3 2 | 1 1 | 7 | | -0.673105 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 8 2 2 | 4 19 | 1076 | 0.101809 | | 3 1 2 1 | 3 8 1 2 | 9 19 | 1081 | 0.101809 | | 3 1 2 1 | 5 10 1 3 | 11 32 | 1291 | -0.101809 | | 2 1 3 1 | 5 10 1 3 | 16 32 | 1296 | -0.101809 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9734 Printed all single excitations greater than 0.193048 Printed all double excitations greater than 0.052274 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.7166 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.1850 % Double Excitation Contribution : 9.8150 % ||T1||/||T2|| : 3.0313 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 12 | | 0.662903 | | 3 2 | 1 1 | 7 | | 0.662903 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 3 | 11 11 | 291 | 0.107466 | | 4 1 1 1 | 2 8 2 2 | 4 19 | 1076 | -0.120417 | | 3 1 2 1 | 3 8 1 2 | 9 19 | 1081 | -0.108056 | | 3 1 2 1 | 5 10 1 3 | 11 32 | 1291 | -0.108056 | | 2 1 3 1 | 5 10 1 3 | 16 32 | 1296 | -0.120417 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9710 Printed all single excitations greater than 0.189932 Printed all double excitations greater than 0.062658 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.0594 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.3453 % Double Excitation Contribution : 98.6547 % ||T1||/||T2|| : 0.1168 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 12 | | 0.058044 | | 3 2 | 1 1 | 7 | | 0.058044 | | 4 1 | 1 2 | 3 | | 0.031044 | | 4 1 | 1 3 | 5 | | -0.074200 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 2 | 11 6 | 151 | 0.264335 | | 3 2 1 1 | 1 1 2 3 | 6 11 | 286 | 0.264335 | | 3 2 1 1 | 1 1 3 3 | 11 11 | 291 | -0.872911 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9565 Printed all single excitations greater than 0.023197 Printed all double excitations greater than 0.198650 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= 0.626920 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.353222 9.611673 2 0.357311 9.722938 3 0.629380 17.126303 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= 0.629380 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.353217 9.611537 2 0.357304 9.722742 3 0.629308 17.124329 Converged root to diff. 0.000073 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -112.430587099908379 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.6115 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.2449 % Double Excitation Contribution : 6.7551 % ||T1||/||T2|| : 3.7153 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 12 | | 0.673378 | | 3 2 | 1 1 | 7 | | -0.673378 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 8 2 2 | 4 19 | 1076 | 0.101013 | | 3 1 2 1 | 3 8 1 2 | 9 19 | 1081 | 0.101013 | | 3 1 2 1 | 5 10 1 3 | 11 32 | 1291 | -0.101013 | | 2 1 3 1 | 5 10 1 3 | 16 32 | 1296 | -0.101013 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9735 Printed all single excitations greater than 0.193127 Printed all double excitations greater than 0.051981 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.7227 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.2822 % Double Excitation Contribution : 9.7178 % ||T1||/||T2|| : 3.0480 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 12 | | 0.663256 | | 3 2 | 1 1 | 7 | | 0.663256 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 3 | 11 11 | 291 | 0.106574 | | 4 1 1 1 | 2 8 2 2 | 4 19 | 1076 | -0.119689 | | 3 1 2 1 | 3 8 1 2 | 9 19 | 1081 | -0.107419 | | 3 1 2 1 | 5 10 1 3 | 11 32 | 1291 | -0.107419 | | 2 1 3 1 | 5 10 1 3 | 16 32 | 1296 | -0.119689 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9710 Printed all single excitations greater than 0.190034 Printed all double excitations greater than 0.062347 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.1243 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.3321 % Double Excitation Contribution : 98.6679 % ||T1||/||T2|| : 0.1162 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 12 | | 0.057233 | | 3 2 | 1 1 | 7 | | 0.057233 | | 4 1 | 1 2 | 3 | | 0.031134 | | 4 1 | 1 3 | 5 | | -0.074589 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 2 | 11 6 | 151 | 0.263702 | | 3 2 1 1 | 1 1 2 3 | 6 11 | 286 | 0.263702 | | 3 2 1 1 | 1 1 3 3 | 11 11 | 291 | -0.873033 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9562 Printed all single excitations greater than 0.023083 Printed all double excitations greater than 0.198663 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= 0.357304 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.353671 9.623885 2 0.357989 9.741378 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= 0.357989 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.353670 9.623854 2 0.357987 9.741334 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 -112.701907194794941 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.6239 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.4569 % Double Excitation Contribution : 6.5431 % ||T1||/||T2|| : 3.7793 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 12 | | 0.674144 | | 3 2 | 1 1 | 7 | | -0.674144 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 8 2 2 | 4 19 | 1076 | 0.098789 | | 3 1 2 1 | 3 8 1 2 | 9 19 | 1081 | 0.098789 | | 3 1 2 1 | 5 10 1 3 | 11 32 | 1291 | -0.098789 | | 2 1 3 1 | 5 10 1 3 | 16 32 | 1296 | -0.098789 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9736 Printed all single excitations greater than 0.193346 Printed all double excitations greater than 0.051159 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.7413 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.5552 % Double Excitation Contribution : 9.4448 % ||T1||/||T2|| : 3.0964 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 12 | | 0.664255 | | 3 2 | 1 1 | 7 | | 0.664255 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 3 | 11 11 | 291 | 0.104032 | | 4 1 1 1 | 2 8 2 2 | 4 19 | 1076 | -0.117603 | | 3 1 2 1 | 3 8 1 2 | 9 19 | 1081 | -0.105676 | | 3 1 2 1 | 5 10 1 3 | 11 32 | 1291 | -0.105676 | | 2 1 3 1 | 5 10 1 3 | 16 32 | 1296 | -0.117603 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9712 Printed all single excitations greater than 0.190321 Printed all double excitations greater than 0.061465 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.353670 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.353677 9.624053 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 -112.706217174878290 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.6241 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.4569 % Double Excitation Contribution : 6.5431 % ||T1||/||T2|| : 3.7793 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 12 | | 0.674144 | | 3 2 | 1 1 | 7 | | -0.674144 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 8 2 2 | 4 19 | 1076 | 0.098789 | | 3 1 2 1 | 3 8 1 2 | 9 19 | 1081 | 0.098789 | | 3 1 2 1 | 5 10 1 3 | 11 32 | 1291 | -0.098789 | | 2 1 3 1 | 5 10 1 3 | 16 32 | 1296 | -0.098789 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9736 Printed all single excitations greater than 0.193346 Printed all double excitations greater than 0.051159 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 2960 Converging for 3 roots. Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 4 MULTIPLICITY 3 CC3 excitation energies with Omega= 0.662656 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3256031398 8.8601121380 2 0.3440439217 9.3619113383 3 0.5784133815 15.7394287573 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -112.734291501373079 @@ 4 2 -112.715850719514208 @@ 4 3 -112.481481259667106 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.8601 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4633 % Double Excitation Contribution (+/-): 0.1612 % / 1.3755 % ||T1||/||T2|| : 8.0046 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 12 | | 0.690480 | | 3 2 | 1 1 | 7 | | 0.690480 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 8 2 2 | 4 19 | (-) 1076 | 0.047390 | | 3 1 2 1 | 3 8 1 2 | 9 19 | (-) 1081 | 0.036452 | | 3 1 2 1 | 5 10 1 3 | 11 32 | (-) 1291 | 0.036452 | | 2 1 3 1 | 5 10 1 3 | 16 32 | (-) 1296 | 0.047390 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9801 Printed all single excitations greater than 0.198457 Printed all double excitations greater than 0.024793 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.3619 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.5500 % Double Excitation Contribution (+/-): 0.1867 % / 2.2634 % ||T1||/||T2|| : 6.3100 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 12 | | -0.688825 | | 3 2 | 1 1 | 7 | | 0.688825 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 3 | 11 11 | (-) 291 | -0.057690 | | 4 1 1 1 | 2 8 2 2 | 4 19 | (-) 1076 | 0.057769 | | 3 1 2 1 | 3 8 1 2 | 9 19 | (-) 1081 | 0.040059 | | 3 1 2 1 | 5 10 1 3 | 11 32 | (-) 1291 | -0.040059 | | 2 1 3 1 | 5 10 1 3 | 16 32 | (-) 1296 | -0.057769 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9809 Printed all single excitations greater than 0.197535 Printed all double excitations greater than 0.031305 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.7394 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 2.9075 % Double Excitation Contribution (+/-): 8.0980 % / 88.9946 % ||T1||/||T2|| : 0.1730 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 12 | | -0.118095 | | 3 2 | 1 1 | 7 | | 0.118095 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 2 | 11 6 | (-) 151 | -0.260014 | | 3 2 1 1 | 1 1 2 3 | 6 11 | (+) 286 | 0.267135 | | 3 2 1 1 | 1 1 2 3 | 6 11 | (-) 286 | -0.260014 | | 3 2 1 1 | 1 1 3 3 | 11 11 | (-) 291 | 0.815171 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9481 Printed all single excitations greater than 0.034103 Printed all double excitations greater than 0.197071 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= 0.578413 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.325644 8.861224 2 0.344239 9.367216 3 0.581061 15.811485 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= 0.581061 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.325648 8.861327 2 0.344240 9.367253 3 0.580981 15.809289 Converged root to diff. 0.000081 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -112.478913959906194 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.8613 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4810 % Double Excitation Contribution (+/-): 0.1608 % / 1.3582 % ||T1||/||T2|| : 8.0518 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 12 | | 0.690538 | | 3 2 | 1 1 | 7 | | 0.690538 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 8 2 2 | 4 19 | (-) 1076 | 0.046957 | | 3 1 2 1 | 3 8 1 2 | 9 19 | (-) 1081 | 0.036049 | | 3 1 2 1 | 5 10 1 3 | 11 32 | (-) 1291 | 0.036049 | | 2 1 3 1 | 5 10 1 3 | 16 32 | (-) 1296 | 0.046957 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9802 Printed all single excitations greater than 0.198475 Printed all double excitations greater than 0.024650 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.3673 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.5786 % Double Excitation Contribution (+/-): 0.1860 % / 2.2354 % ||T1||/||T2|| : 6.3481 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 12 | | -0.688921 | | 3 2 | 1 1 | 7 | | 0.688921 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 3 | 11 11 | (-) 291 | -0.057120 | | 4 1 1 1 | 2 8 2 2 | 4 19 | (-) 1076 | 0.057328 | | 3 1 2 1 | 3 8 1 2 | 9 19 | (-) 1081 | 0.039688 | | 3 1 2 1 | 5 10 1 3 | 11 32 | (-) 1291 | -0.039688 | | 2 1 3 1 | 5 10 1 3 | 16 32 | (-) 1296 | -0.057328 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9809 Printed all single excitations greater than 0.197564 Printed all double excitations greater than 0.031122 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.8093 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 2.8298 % Double Excitation Contribution (+/-): 8.0760 % / 89.0942 % ||T1||/||T2|| : 0.1707 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 12 | | -0.116524 | | 3 2 | 1 1 | 7 | | 0.116524 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 2 | 11 6 | (-) 151 | -0.259137 | | 3 2 1 1 | 1 1 2 3 | 6 11 | (+) 286 | 0.266723 | | 3 2 1 1 | 1 1 2 3 | 6 11 | (-) 286 | -0.259137 | | 3 2 1 1 | 1 1 3 3 | 11 11 | (-) 291 | 0.816002 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9479 Printed all single excitations greater than 0.033644 Printed all double excitations greater than 0.197150 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= 0.344240 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.325778 8.864859 2 0.344740 9.380850 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= 0.344740 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.325778 8.864874 2 0.344740 9.380857 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 -112.715154476482084 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 : 98.5220 % Double Excitation Contribution (+/-): 0.1600 % / 1.3180 % ||T1||/||T2|| : 8.1646 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 12 | | 0.690676 | | 3 2 | 1 1 | 7 | | 0.690676 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 8 2 2 | 4 19 | (-) 1076 | 0.045923 | | 3 1 2 1 | 3 8 1 2 | 9 19 | (-) 1081 | 0.035134 | | 3 1 2 1 | 5 10 1 3 | 11 32 | (-) 1291 | 0.035134 | | 2 1 3 1 | 5 10 1 3 | 16 32 | (-) 1296 | 0.045923 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9802 Printed all single excitations greater than 0.198517 Printed all double excitations greater than 0.024314 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.3809 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.6459 % Double Excitation Contribution (+/-): 0.1844 % / 2.1697 % ||T1||/||T2|| : 6.4404 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 12 | | -0.689154 | | 3 2 | 1 1 | 7 | | 0.689154 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 3 | 11 11 | (-) 291 | -0.055825 | | 4 1 1 1 | 2 8 2 2 | 4 19 | (-) 1076 | 0.056238 | | 3 1 2 1 | 3 8 1 2 | 9 19 | (-) 1081 | 0.038880 | | 3 1 2 1 | 5 10 1 3 | 11 32 | (-) 1291 | -0.038880 | | 2 1 3 1 | 5 10 1 3 | 16 32 | (-) 1296 | -0.056238 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9810 Printed all single excitations greater than 0.197632 Printed all double excitations greater than 0.030686 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.325778 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.325793 8.865276 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 -112.734101737168714 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.8653 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5243 % Double Excitation Contribution (+/-): 0.1598 % / 1.3158 % ||T1||/||T2|| : 8.1710 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 12 | | 0.690684 | | 3 2 | 1 1 | 7 | | 0.690684 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 8 2 2 | 4 19 | (-) 1076 | 0.045873 | | 3 1 2 1 | 3 8 1 2 | 9 19 | (-) 1081 | 0.035088 | | 3 1 2 1 | 5 10 1 3 | 11 32 | (-) 1291 | 0.035088 | | 2 1 3 1 | 5 10 1 3 | 16 32 | (-) 1296 | 0.045873 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9802 Printed all single excitations greater than 0.198519 Printed all double excitations greater than 0.024295 ******************************************************************************* ******************************************************************************* * * * * * SUMMARY OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* Total SCF energy: -112.7434585817 Total MP2 energy: -113.0404377775 Total CC2 energy: -113.0492481262 +=============================================================================+ | sym. | Exci. | CC2 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.3772124 | 10.26447 | 82788.547 | 96.86 | | ^1A1 | 2 | 0.5075176 | 13.81026 | 111387.238 | 94.61 | | ^1A1 | 3 | 0.6081223 | 16.54785 | 133467.414 | 96.02 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.3010766 | 8.19271 | 66078.672 | 99.16 | | ^3A1 | 2 | 0.3350871 | 9.11818 | 73543.123 | 99.03 | | ^3A1 | 3 | 0.5498800 | 14.96300 | 120684.713 | 98.94 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.3164842 | 8.61197 | 69460.244 | 96.22 | | ^1B1 | 2 | 0.5180458 | 14.09674 | 113697.917 | 92.77 | | ^1B1 | 3 | 0.6783178 | 18.45797 | 148873.550 | 95.98 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.2322247 | 6.31915 | 50967.422 | 99.29 | | ^3B1 | 2 | 0.4485271 | 12.20504 | 98440.315 | 98.11 | | ^3B1 | 3 | 0.6470290 | 17.60656 | 142006.459 | 98.85 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.3164842 | 8.61197 | 69460.244 | 96.22 | | ^1B2 | 2 | 0.5180458 | 14.09674 | 113697.917 | 92.77 | | ^1B2 | 3 | 0.6783178 | 18.45797 | 148873.550 | 95.98 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.2322247 | 6.31915 | 50967.422 | 99.29 | | ^3B2 | 2 | 0.4485271 | 12.20504 | 98440.315 | 98.11 | | ^3B2 | 3 | 0.6470290 | 17.60656 | 142006.459 | 98.85 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.3648758 | 9.92878 | 80080.981 | 96.37 | | ^1A2 | 2 | 0.3772117 | 10.26445 | 82788.387 | 95.62 | | ^1A2 | 3 | 0.8843324 | 24.06391 | 194088.536 | 93.06 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.3350846 | 9.11812 | 73542.579 | 99.03 | | ^3A2 | 2 | 0.3619939 | 9.85036 | 79448.488 | 98.78 | | ^3A2 | 3 | 0.8806998 | 23.96506 | 193291.264 | 97.98 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -112.6720357455 2 ^1A1 -112.5417305235 3 ^1A1 -112.4411258375 1 ^3A1 -112.7481715393 2 ^3A1 -112.7141610006 3 ^3A1 -112.4993681087 1 ^1B1 -112.7327639638 2 ^1B1 -112.5312022959 3 ^1B1 -112.3709303146 1 ^3B1 -112.8170234631 2 ^3B1 -112.6007210439 3 ^3B1 -112.4022190849 1 ^1B2 -112.7327639638 2 ^1B2 -112.5312022959 3 ^1B2 -112.3709303146 1 ^3B2 -112.8170234631 2 ^3B2 -112.6007210439 3 ^3B2 -112.4022190849 1 ^1A2 -112.6843723275 2 ^1A2 -112.6720364756 3 ^1A2 -112.1649156781 1 ^3A2 -112.7141634783 2 ^3A2 -112.6872541783 3 ^3A2 -112.1685483165 Total SCF energy: -112.7434585817 Total RSTAR energy: -113.0492481262 Total CCSD energy: -113.0462087983 +=============================================================================+ | sym. | Exci. | CCSD Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.3570455 | 9.71570 | 78362.430 | 94.50 | | ^1A1 | 2 | 0.5203456 | 14.15932 | 114202.649 | 93.62 | | ^1A1 | 3 | 0.6095005 | 16.58535 | 133769.890 | 92.75 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.2865777 | 7.79818 | 62896.540 | 99.04 | | ^3A1 | 2 | 0.3223045 | 8.77035 | 70737.665 | 98.78 | | ^3A1 | 3 | 0.5489196 | 14.93686 | 120473.930 | 98.31 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.3141936 | 8.54964 | 68957.520 | 94.62 | | ^1B1 | 2 | 0.5081232 | 13.82673 | 111520.145 | 83.63 | | ^1B1 | 3 | 0.6676636 | 18.16805 | 146535.220 | 90.90 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.2302542 | 6.26553 | 50534.950 | 98.99 | | ^3B1 | 2 | 0.4481848 | 12.19573 | 98365.190 | 97.75 | | ^3B1 | 3 | 0.6087212 | 16.56415 | 133598.864 | 20.43 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.3141936 | 8.54964 | 68957.520 | 94.62 | | ^1B2 | 2 | 0.5081232 | 13.82673 | 111520.145 | 83.63 | | ^1B2 | 3 | 0.6676636 | 18.16805 | 146535.220 | 90.90 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.2302542 | 6.26553 | 50534.950 | 98.99 | | ^3B2 | 2 | 0.4481848 | 12.19573 | 98365.190 | 97.75 | | ^3B2 | 3 | 0.6087212 | 16.56415 | 133598.864 | 20.43 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.3522005 | 9.58386 | 77299.066 | 94.66 | | ^1A2 | 2 | 0.3570455 | 9.71570 | 78362.430 | 92.04 | | ^1A2 | 3 | 0.7078814 | 19.26243 | 155361.998 | 1.34 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.3223054 | 8.77038 | 70737.864 | 98.78 | | ^3A2 | 2 | 0.3435024 | 9.34718 | 75390.072 | 98.07 | | ^3A2 | 3 | 0.6626561 | 18.03179 | 145436.194 | 1.71 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -112.6891632925 2 ^1A1 -112.5258632389 3 ^1A1 -112.4367083286 1 ^3A1 -112.7596310750 2 ^3A1 -112.7239042786 3 ^3A1 -112.4972891778 1 ^1B1 -112.7320152166 2 ^1B1 -112.5380856268 3 ^1B1 -112.3785452017 1 ^3B1 -112.8159546237 2 ^3B1 -112.5980240128 3 ^3B1 -112.4374875804 1 ^1B2 -112.7320152166 2 ^1B2 -112.5380856268 3 ^1B2 -112.3785452017 1 ^3B2 -112.8159546237 2 ^3B2 -112.5980240128 3 ^3B2 -112.4374875804 1 ^1A2 -112.6940083341 2 ^1A2 -112.6891632939 3 ^1A2 -112.3383274417 1 ^3A2 -112.7239033700 2 ^3A2 -112.7027063541 3 ^3A2 -112.3835527337 Total SCF energy: -112.7434585817 Total RSTAR energy: -113.0462087983 Total CC3 energy: -113.0598946412 +=============================================================================+ | sym. | Exci. | CC3 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.3579901 | 9.74141 | 78569.739 | 93.54 | | ^1A1 | 2 | 0.5145744 | 14.00228 | 112936.035 | 91.33 | | ^1A1 | 3 | 0.5998060 | 16.32155 | 131642.191 | 90.27 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.2915591 | 7.93373 | 63989.830 | 98.85 | | ^3A1 | 2 | 0.3257892 | 8.86518 | 71502.466 | 98.52 | | ^3A1 | 3 | 0.5400272 | 14.69489 | 118522.266 | 97.91 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.3110447 | 8.46396 | 68266.415 | 93.44 | | ^1B1 | 2 | 0.4958168 | 13.49186 | 108819.216 | 73.54 | | ^1B1 | 3 | 0.6404650 | 17.42794 | 140565.816 | 20.23 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.2275507 | 6.19197 | 49941.600 | 98.75 | | ^3B1 | 2 | 0.4463301 | 12.14526 | 97958.125 | 96.12 | | ^3B1 | 3 | 0.5493549 | 14.94871 | 120569.472 | 10.63 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.3110447 | 8.46396 | 68266.415 | 93.44 | | ^1B2 | 2 | 0.4958168 | 13.49186 | 108819.216 | 73.54 | | ^1B2 | 3 | 0.6404650 | 17.42794 | 140565.816 | 20.23 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.2275507 | 6.19197 | 49941.600 | 98.75 | | ^3B2 | 2 | 0.4463301 | 12.14526 | 97958.125 | 96.12 | | ^3B2 | 3 | 0.5493549 | 14.94871 | 120569.472 | 10.63 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.3536775 | 9.62405 | 77623.231 | 93.46 | | ^1A2 | 2 | 0.3579874 | 9.74133 | 78569.162 | 90.56 | | ^1A2 | 3 | 0.6293075 | 17.12433 | 138117.039 | 1.33 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.3257929 | 8.86528 | 71503.277 | 98.52 | | ^3A2 | 2 | 0.3447402 | 9.38086 | 75661.720 | 97.65 | | ^3A2 | 3 | 0.5809807 | 15.80929 | 127510.520 | 2.83 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -112.7019045679 2 ^1A1 -112.5453201981 3 ^1A1 -112.4600886797 1 ^3A1 -112.7683355224 2 ^3A1 -112.7341054306 3 ^3A1 -112.5198674567 1 ^1B1 -112.7488499644 2 ^1B1 -112.5640778081 3 ^1B1 -112.4194296529 1 ^3B1 -112.8323439646 2 ^3B1 -112.6135645772 3 ^3B1 -112.5105396996 1 ^1B2 -112.7488499644 2 ^1B2 -112.5640778081 3 ^1B2 -112.4194296529 1 ^3B2 -112.8323439646 2 ^3B2 -112.6135645772 3 ^3B2 -112.5105396996 1 ^1A2 -112.7062171749 2 ^1A2 -112.7019071948 3 ^1A2 -112.4305870999 1 ^3A2 -112.7341017372 2 ^3A2 -112.7151544765 3 ^3A2 -112.4789139599 1 a.u. = 27.21138 eV. 1 a.u. = 219474.62934 cm-1. ******************************************************************************* ******************************************************************************* * * * * * END OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* CPU and wall time for CC : 899.823 135.015 Date and time (Linux) : Wed Oct 9 14:42:16 2019 Host name : nazare066.cluster .-------------------------------------. | End of Coupled Cluster Section (CC) | `-------------------------------------' Total CPU time used in DALTON: 15 minutes 0 seconds Total wall time used in DALTON: 2 minutes 15 seconds Date and time (Linux) : Wed Oct 9 14:42:16 2019 Host name : nazare066.cluster