************************************************************************ *************** 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 17:19:34 2019 Host name : nazare063.cluster * Work memory size : 6400000000 = 47.684 gigabytes. * Directories for basis set searches: 1) /home/CEISAM/jacquemin-d/TITOU/LIH/DZ 2) /home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis Compilation information ----------------------- Who compiled | blondel-a Host | jaws.cluster System | Linux-3.10.0-862.9.1.el7.x86_64 CMake generator | Unix Makefiles Processor | x86_64 64-bit integers | ON MPI | OFF Fortran compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/ifort Fortran compiler version | ifort (IFORT) 18.0.3 20180410 C compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/icc C compiler version | icc (ICC) 18.0.3 20180410 C++ compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/icpc C++ compiler version | icpc (ICC) 18.0.3 20180410 Static linking | ON Last Git revision | 9303ffee678b31bc7478a34c517e03bc6fdd0083 Git branch | master Configuration time | 2018-07-26 15:11:23.544354 Content of the .dal input file ---------------------------------- **DALTON INPUT .RUN WAVE FUNCTIONS **INTEGRALS .DIPLEN .DEROVL .DERHAM **WAVE FUNCTIONS .CC *CC INP .CC2 .CCSD .CC3 *CCEXCI .NCCEXCI 3 3 3 3 3 3 3 3 **END OF DALTON INPUT Content of the .mol file ---------------------------- BASIS cc-pVDZ CO/Scan Dalton Run w/o symmetry AtomTypes=2 Charge=0 Cartesian Charge=3.0 Atoms=1 Li 0.0000000 0.0000000000 0.000 Charge=1.0 Atoms=1 H 0.00000000 0.0000000000 1.800 ******************************************************************* *********** 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: 3.00000 Number of symmetry independent centers: 1 Number of basis sets to read; 2 Basis set file used for this atomic type with Z = 3 : "/home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis/cc-pVDZ" Atomic type no. 2 -------------------- Nuclear charge: 1.00000 Number of symmetry independent centers: 1 Number of basis sets to read; 2 Basis set file used for this atomic type with Z = 1 : "/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 ---------------------------- 3 : 0.00000000 0.00000000 -0.22608717 Isotope 1 1 : 0.00000000 0.00000000 1.57391283 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 --------------- Li 7.016005 H 1.007825 Total mass: 8.023830 amu Natural abundance: 92.486 % 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 ---------------------------------------------------------------------- Li 1 3.0000 27 15 [9s4p1d|3s2p1d] H 1 1.0000 7 5 [4s1p|2s1p] ---------------------------------------------------------------------- total: 2 4.0000 34 20 ---------------------------------------------------------------------- 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 Li : 1 x 0.0000000000 2 y 0.0000000000 3 z -0.2260871678 H : 4 x 0.0000000000 5 y 0.0000000000 6 z 1.5739128322 Symmetry Coordinates -------------------- Number of coordinates in each symmetry: 2 2 2 0 Symmetry A1 ( 1) 1 Li z 3 2 H z 6 Symmetry B1 ( 2) 3 Li x 1 4 H x 4 Symmetry B2 ( 3) 5 Li y 2 6 H y 5 Interatomic separations (in Angstrom): -------------------------------------- Li H ------ ------ Li : 0.000000 H : 0.952519 0.000000 Max interatomic separation is 0.9525 Angstrom ( 1.8000 Bohr) between atoms 2 and 1, "H " and "Li ". Min HX interatomic separation is 0.9525 Angstrom ( 1.8000 Bohr) Bond distances (Angstrom): -------------------------- atom 1 atom 2 distance ------ ------ -------- bond distance: H Li 0.952519 Principal moments of inertia (u*A**2) and principal axes -------------------------------------------------------- IA 0.000000 0.000000 0.000000 1.000000 IB 0.799541 0.000000 1.000000 0.000000 IC 0.799541 1.000000 0.000000 0.000000 Rotational constants -------------------- @ The molecule is linear. B = 632086.66 MHz ( 21.084141 cm-1) @ Nuclear repulsion energy : 1.666666666667 Hartree Symmetry Orbitals ----------------- Number of orbitals in each symmetry: 11 4 4 1 Symmetry A1 ( 1) 1 Li s 1 2 Li s 2 3 Li s 3 4 Li pz 6 5 Li pz 9 6 Li dxx 10 7 Li dyy 13 8 Li dzz 15 9 H s 16 10 H s 17 11 H pz 20 Symmetry B1 ( 2) 12 Li px 4 13 Li px 7 14 Li dxz 12 15 H px 18 Symmetry B2 ( 3) 16 Li py 5 17 Li py 8 18 Li dyz 14 19 H py 19 Symmetry A2 ( 4) 20 Li dxy 11 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 0.89565133 2.27651846 7.59364819 Threshold for neglecting two-electron integrals: 1.00D-12 HERMIT - Number of two-electron integrals written: 5596 ( 25.3% ) HERMIT - Megabytes written: 0.069 Total CPU time used in HERMIT: 0.03 seconds Total wall time used in HERMIT: 0.04 seconds .----------------------------------. | End of Integral Section (HERMIT) | `----------------------------------' .--------------------------------------------. | Starting in Wave Function Section (SIRIUS) | `--------------------------------------------' NCCEXCI for singlet: 3 3 3 3 NCCEXCI for triplet: 3 3 3 3 *** Output from Huckel module : Using EWMO model: T Using EHT model: F Number of Huckel orbitals each symmetry: 4 1 1 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 -2.527582 -0.549509 -0.159752 -0.067156 Huckel EWMO eigenvalues for symmetry : 2 -0.130000 Huckel EWMO eigenvalues for symmetry : 3 -0.130000 ********************************************************************** *SIRIUS* a direct, restricted step, second order MCSCF program * ********************************************************************** Date and time (Linux) : Wed Oct 9 17:19:34 2019 Host name : nazare063.cluster Title lines from ".mol" input file: CO/Scan Dalton Run w/o symmetry Print level on unit LUPRI = 2 is 0 Print level on unit LUW4 = 2 is 5 @ (Integral direct) CC calculation. @ This is a combination run starting with @ a restricted, closed shell Hartree-Fock calculation Initial molecular orbitals are obtained according to ".MOSTART EWMO " input option Wave function specification ============================ For the specification of the Coupled Cluster: see later. @ Wave function type --- CC --- @ Number of closed shell electrons 4 @ 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 20 | 11 4 4 1 @ Number of basis functions 20 | 11 4 4 1 ** Automatic occupation of RHF orbitals ** -- Initial occupation of symmetries is determined from extended Huckel guess. -- Initial occupation of symmetries is : @ Occupied SCF orbitals 2 | 2 0 0 0 Maximum number of Fock iterations 0 Maximum number of DIIS iterations 60 Maximum number of QC-SCF iterations 60 Threshold for SCF convergence 1.00D-06 Changes of defaults for CC: --------------------------- -Iterative triple excitations included -Excitation energies calculated *********************************************** ***** DIIS acceleration of SCF iterations ***** *********************************************** C1-DIIS algorithm; max error vectors = 8 Automatic occupation of symmetries with 4 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 -7.82659557949 5.18D-01 -7.83D+00 2 0 0 0 Virial theorem: -V/T = 1.903964 @ MULPOP Li 0.57; H -0.57; 1 Level shift: doubly occupied orbital energies shifted by -2.00D-01 ----------------------------------------------------------------------------- @ 2 -7.85175357146 1.41D-01 -2.52D-02 2 0 0 0 Virial theorem: -V/T = 1.929654 @ MULPOP Li -0.13; H 0.13; 2 Level shift: doubly occupied orbital energies shifted by -1.00D-01 ----------------------------------------------------------------------------- @ 3 -7.85512114191 3.85D-02 -3.37D-03 2 0 0 0 Virial theorem: -V/T = 1.935139 @ MULPOP Li -0.31; H 0.31; 3 Level shift: doubly occupied orbital energies shifted by -5.00D-02 ----------------------------------------------------------------------------- @ 4 -7.85575126869 1.26D-02 -6.30D-04 2 0 0 0 Virial theorem: -V/T = 1.936136 @ MULPOP Li -0.32; H 0.32; 4 Level shift: doubly occupied orbital energies shifted by -2.50D-02 ----------------------------------------------------------------------------- @ 5 -7.85585093383 2.86D-03 -9.97D-05 2 0 0 0 Virial theorem: -V/T = 1.936391 @ MULPOP Li -0.32; H 0.32; ----------------------------------------------------------------------------- @ 6 -7.85585682074 3.36D-04 -5.89D-06 2 0 0 0 Virial theorem: -V/T = 1.936425 @ MULPOP Li -0.32; H 0.32; ----------------------------------------------------------------------------- @ 7 -7.85585688275 3.10D-05 -6.20D-08 2 0 0 0 Virial theorem: -V/T = 1.936439 @ MULPOP Li -0.32; H 0.32; ----------------------------------------------------------------------------- @ 8 -7.85585688305 4.59D-06 -2.98D-10 2 0 0 0 Virial theorem: -V/T = 1.936439 @ MULPOP Li -0.32; H 0.32; ----------------------------------------------------------------------------- @ 9 -7.85585688306 5.99D-07 -5.79D-12 2 0 0 0 @ *** DIIS converged in 9 iterations ! @ Converged SCF energy, gradient: -7.855856883058 5.99D-07 - total time used in SIRFCK : 0.00 seconds *** SCF orbital energy analysis *** Number of electrons : 4 Orbital occupations : 2 0 0 0 Sym Hartree-Fock orbital energies 1 A1 -2.44828643 -0.32116075 0.00783902 0.09302692 0.14720867 0.33915093 0.37688776 0.66974482 0.90652978 1.50339485 2.56070293 2 B1 0.04625775 0.18365252 0.37176632 1.78041685 3 B2 0.04625775 0.18365252 0.37176632 1.78041685 4 A2 0.37688776 E(LUMO) : 0.00783902 au (symmetry 1) - E(HOMO) : -0.32116075 au (symmetry 1) ------------------------------------------ gap : 0.32899977 au --- Writing SIRIFC interface file CPU and wall time for SCF : 0.020 0.005 .-----------------------------------. | --- Final results from SIRIUS --- | `-----------------------------------' @ Spin multiplicity: 1 @ Spatial symmetry: 1 ( irrep A1 in C2v ) @ Total charge of molecule: 0 @ Final HF energy: -7.855856883058 @ Nuclear repulsion: 1.666666666667 @ Electronic energy: -9.522523549725 @ Final gradient norm: 0.000000599193 Date and time (Linux) : Wed Oct 9 17:19:34 2019 Host name : nazare063.cluster INFO: Sorry, plot of MOs with Molden is only implemented for spherical GTOs File label for MO orbitals: 9Oct19 FOCKDIIS (Only coefficients > 0.0100 are printed.) Molecular orbitals for symmetry species 1 (A1 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 Li :s 0.9860 -0.0247 -0.0404 0.0499 -0.0902 0.0409 0.0000 2 Li :s -0.0201 0.5903 0.0576 0.1476 -0.5985 0.0850 -0.0000 3 Li :s -0.0004 0.0047 0.8915 -0.7659 1.4424 -0.3056 -0.0000 4 Li :pz -0.0130 0.4827 -0.1222 0.4751 0.9883 0.2284 0.0000 5 Li :pz 0.0042 -0.0643 -0.5125 -1.0630 -0.4136 -0.1753 -0.0000 6 Li :dxx 0.0028 -0.0293 -0.0424 0.0034 -0.1660 0.3499 -0.5000 7 Li :dyy 0.0028 -0.0293 -0.0424 0.0034 -0.1660 0.3499 0.5000 8 Li :dzz 0.0003 0.0357 0.0091 0.0404 -0.1492 -0.4713 0.0000 9 H :s 0.0414 0.8358 -0.1564 0.1744 -0.0800 -0.1939 0.0000 10 H :s -0.0104 -0.5079 -0.1151 0.1137 -0.4875 0.2283 -0.0000 11 H :pz -0.0032 -0.0315 0.0171 -0.0147 0.0546 0.0214 0.0000 Orbital 8 9 10 11 1 Li :s 0.3523 0.3102 -2.7045 4.7250 2 Li :s 2.2058 1.6005 -7.0449 10.7377 3 Li :s 0.5825 0.1459 0.8547 -1.0814 4 Li :pz -0.6183 0.0475 -2.9905 4.0666 5 Li :pz 0.2445 -0.2903 0.4139 -0.5709 6 Li :dxx -0.6980 -0.6858 0.9716 -1.4670 7 Li :dyy -0.6980 -0.6858 0.9716 -1.4670 8 Li :dzz -0.9935 -0.5739 -0.0621 -0.4361 9 H :s 0.9643 -2.3284 0.5930 -0.3095 10 H :s -0.4677 2.9232 4.6000 -7.0328 11 H :pz 0.0142 0.1690 0.7433 0.9173 Molecular orbitals for symmetry species 2 (B1 ) ------------------------------------------------ Orbital 1 2 3 4 1 Li :px 0.0523 1.2758 0.1283 -0.4131 2 Li :px 0.9640 -0.8486 -0.0353 0.1716 3 Li :dxz -0.0523 -0.0925 1.0006 -0.3391 4 H :px 0.0137 0.0008 -0.0194 1.1121 Molecular orbitals for symmetry species 3 (B2 ) ------------------------------------------------ Orbital 1 2 3 4 1 Li :py 0.0523 1.2758 0.1283 -0.4131 2 Li :py 0.9640 -0.8486 -0.0353 0.1716 3 Li :dyz -0.0523 -0.0925 1.0006 -0.3391 4 H :py 0.0137 0.0008 -0.0194 1.1121 Molecular orbitals for symmetry species 4 (A2 ) ------------------------------------------------ Orbital 1 1 Li :dxy 1.0000 Total CPU time used in SIRIUS : 0.05 seconds Total wall time used in SIRIUS : 0.01 seconds Date and time (Linux) : Wed Oct 9 17:19:34 2019 Host name : nazare063.cluster NOTE: 1 informational messages have been issued. Check output, result, and error files for "INFO". .---------------------------------------. | End of Wave Function Section (SIRIUS) | `---------------------------------------' .------------------------------------------. | Starting in Coupled Cluster Section (CC) | `------------------------------------------' ******************************************************************************* ******************************************************************************* * * * * * START OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 18 Number of t2 amplitudes : 246 Total number of amplitudes in ccsd : 264 Iter. 1: Coupled cluster MP2 energy : -7.8866999029133025 Iter. 1: Coupled cluster CC2 energy : -7.8866986302829183 Iter. 2: Coupled cluster CC2 energy : -7.8867952005252953 Iter. 3: Coupled cluster CC2 energy : -7.8868013090902211 Iter. 4: Coupled cluster CC2 energy : -7.8867979459425346 Iter. 5: Coupled cluster CC2 energy : -7.8867984280414118 Iter. 6: Coupled cluster CC2 energy : -7.8867984683004293 Iter. 7: Coupled cluster CC2 energy : -7.8867984393527966 Iter. 8: Coupled cluster CC2 energy : -7.8867984392509065 CC2 energy converged to within 0.10D-07 is -7.886798439251 Final 2-norm of the CC vector function: 4.37712789D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -7.8558568831 Total MP2 energy: -7.8866999029 Total CC2 energy: -7.8867984393 +--------------------------------------------+ ! 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: 264 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 10 Start vector guessed from diagonal ... selected element no. 11 Start vector guessed from diagonal ... selected element no. 12 SYMMETRY CLASS NR. 1 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1450081979 3.9458737853 2 0.2534513452 6.8967619330 3 0.2824733563 7.6864910283 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -7.741790241398810 @@ 1 2 -7.633347094042350 @@ 1 3 -7.604325082917801 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.9459 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.7013 % Double Excitation Contribution : 3.2987 % ||T1||/||T2|| : 5.4143 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 10 | | 0.913678 | | 1 1 | 3 2 | 12 | | -0.323715 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 2 | 10 10 | 55 | -0.075718 | | 1 1 1 1 | 2 1 2 2 | 11 10 | 65 | 0.103698 | | 1 1 1 1 | 4 1 2 2 | 13 10 | 88 | -0.076513 | | 1 1 1 1 | 6 1 2 2 | 15 10 | 115 | 0.055038 | | 1 1 1 1 | 7 1 2 2 | 16 10 | 130 | -0.050601 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9836 Printed all single excitations greater than 0.196674 Printed all double excitations greater than 0.036325 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.8968 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9471 % Double Excitation Contribution : 3.0529 % ||T1||/||T2|| : 5.6352 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 2 | 11 | | 0.966289 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 11 10 | 65 | -0.049111 | | 1 1 1 1 | 2 2 2 2 | 11 11 | 66 | 0.114894 | | 1 1 1 1 | 4 2 2 2 | 13 11 | 89 | -0.054432 | | 1 1 1 1 | 6 2 2 2 | 15 11 | 116 | 0.067364 | | 1 1 1 1 | 7 2 2 2 | 16 11 | 131 | -0.053771 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9797 Printed all single excitations greater than 0.196923 Printed all double excitations greater than 0.034945 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.6865 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.1872 % Double Excitation Contribution : 3.8128 % ||T1||/||T2|| : 5.0227 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 10 | | 0.337705 | | 1 1 | 3 2 | 12 | | 0.909978 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 2 | 10 10 | 55 | -0.041111 | | 1 1 1 1 | 2 1 2 2 | 11 10 | 65 | 0.047584 | | 1 1 1 1 | 3 1 2 2 | 12 10 | 76 | -0.084012 | | 1 1 1 1 | 3 2 2 2 | 12 11 | 77 | 0.099125 | | 1 1 1 1 | 4 3 2 2 | 13 12 | 90 | -0.077284 | | 1 1 1 1 | 6 3 2 2 | 15 12 | 117 | 0.056183 | | 1 1 1 1 | 7 3 2 2 | 16 12 | 132 | -0.057991 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9876 Printed all single excitations greater than 0.196150 Printed all double excitations greater than 0.039053 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 510 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 10 Start vector guessed from diagonal ... selected element no. 11 Start vector guessed from diagonal ... selected element no. 12 SYMMETRY CLASS NR. 1 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1256704364 3.4196665274 2 0.2236697924 6.0863646559 3 0.2819502883 7.6722576224 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -7.761128002900339 @@ 1 2 -7.663128646897328 @@ 1 3 -7.604848150973154 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.4197 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.5112 % Double Excitation Contribution (+/-): 0.0044 % / 0.4844 % ||T1||/||T2|| : 14.2689 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 10 | | 0.872802 | | 1 1 | 2 2 | 11 | | -0.350607 | | 1 1 | 3 2 | 12 | | -0.285045 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 11 10 | (-) 65 | 0.034127 | | 1 1 1 1 | 4 1 2 2 | 13 10 | (-) 88 | -0.034611 | | 1 1 1 1 | 6 1 2 2 | 15 10 | (-) 115 | 0.027027 | | 1 1 1 1 | 7 1 2 2 | 16 10 | (-) 130 | -0.026808 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9848 Printed all single excitations greater than 0.199511 Printed all double excitations greater than 0.013982 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.0864 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3396 % Double Excitation Contribution (+/-): 0.0027 % / 0.6577 % ||T1||/||T2|| : 12.2648 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 10 | | 0.300456 | | 1 1 | 2 2 | 11 | | 0.900933 | | 1 1 | 3 2 | 12 | | -0.245816 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 11 10 | (-) 65 | 0.051991 | | 1 1 1 1 | 4 1 2 2 | 13 10 | (-) 88 | -0.016500 | | 1 1 1 1 | 4 2 2 2 | 13 11 | (-) 89 | -0.026537 | | 1 1 1 1 | 6 2 2 2 | 15 11 | (-) 116 | 0.035453 | | 1 1 1 1 | 7 2 2 2 | 16 11 | (-) 131 | -0.029484 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9840 Printed all single excitations greater than 0.199339 Printed all double excitations greater than 0.016253 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.6723 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0942 % Double Excitation Contribution (+/-): 0.0043 % / 0.9015 % ||T1||/||T2|| : 10.4593 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 10 | | 0.356816 | | 1 1 | 3 2 | 12 | | 0.915303 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 11 10 | (-) 65 | 0.037525 | | 1 1 1 1 | 3 1 2 2 | 12 10 | (-) 76 | 0.032494 | | 1 1 1 1 | 3 2 2 2 | 12 11 | (-) 77 | -0.047504 | | 1 1 1 1 | 4 3 2 2 | 13 12 | (-) 90 | -0.037929 | | 1 1 1 1 | 6 3 2 2 | 15 12 | (-) 117 | 0.030247 | | 1 1 1 1 | 7 3 2 2 | 16 12 | (-) 132 | -0.027143 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9864 Printed all single excitations greater than 0.199092 Printed all double excitations greater than 0.019035 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 168 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 5 Start vector guessed from diagonal ... selected element no. 6 Start vector guessed from diagonal ... selected element no. 7 SYMMETRY CLASS NR. 2 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1871349663 5.0922014667 2 0.2907529384 7.9117899175 3 0.4594271093 12.5016475886 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -7.699663472965590 @@ 2 2 -7.596045500833140 @@ 2 3 -7.427371329916336 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.0922 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.8014 % Double Excitation Contribution : 4.1986 % ||T1||/||T2|| : 4.7768 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 | 5 | | 0.889997 | | 2 1 | 2 2 | 6 | | 0.405391 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 2 1 2 | 2 11 | 82 | -0.085995 | | 2 1 1 1 | 3 2 1 2 | 3 11 | 83 | 0.110061 | | 2 1 1 1 | 1 2 2 2 | 5 11 | 85 | -0.080947 | | 2 1 1 1 | 3 2 2 2 | 7 11 | 87 | 0.065757 | | 2 1 1 1 | 4 2 2 2 | 8 11 | 88 | -0.057168 | | 2 1 1 1 | 3 4 2 2 | 7 13 | 103 | -0.045328 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9961 Printed all single excitations greater than 0.195756 Printed all double excitations greater than 0.040981 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.9118 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.3718 % Double Excitation Contribution : 3.6282 % ||T1||/||T2|| : 5.1538 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 | 5 | | -0.402607 | | 2 1 | 2 2 | 6 | | 0.895113 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 2 1 2 | 2 11 | 82 | 0.042514 | | 2 1 1 1 | 3 2 1 2 | 3 11 | 83 | -0.071449 | | 2 1 1 1 | 3 2 2 2 | 7 11 | 87 | -0.039670 | | 2 1 1 1 | 4 4 1 2 | 4 13 | 100 | -0.068138 | | 2 1 1 1 | 1 4 2 2 | 5 13 | 101 | 0.078680 | | 2 1 1 1 | 3 4 2 2 | 7 13 | 103 | -0.082571 | | 2 1 1 1 | 1 5 1 2 | 1 14 | 105 | 0.046263 | | 2 1 1 1 | 2 5 1 2 | 2 14 | 106 | -0.058154 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9975 Printed all single excitations greater than 0.196338 Printed all double excitations greater than 0.038096 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.5016 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.0372 % Double Excitation Contribution : 2.9628 % ||T1||/||T2|| : 5.7229 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 3 2 | 7 | | 0.984325 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 4 4 1 2 | 4 13 | 100 | 0.034560 | | 2 1 1 1 | 2 6 2 2 | 6 15 | 118 | -0.051763 | | 2 1 1 1 | 3 6 2 2 | 7 15 | 119 | 0.084559 | | 2 1 1 1 | 1 7 1 2 | 1 16 | 121 | -0.065232 | | 2 1 1 1 | 3 7 1 2 | 3 16 | 123 | 0.074339 | | 2 1 1 1 | 4 7 1 2 | 4 16 | 124 | -0.066154 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9970 Printed all single excitations greater than 0.197015 Printed all double excitations greater than 0.034426 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 328 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 5 Start vector guessed from diagonal ... selected element no. 6 Start vector guessed from diagonal ... selected element no. 7 SYMMETRY CLASS NR. 2 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1614389827 4.3929781844 2 0.2744146622 7.4672028065 3 0.4159497632 11.3185688198 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -7.725359456563138 @@ 2 2 -7.612383777031035 @@ 2 3 -7.470848676001659 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.3930 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4988 % Double Excitation Contribution (+/-): 0.0029 % / 0.4983 % ||T1||/||T2|| : 14.0896 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 | 5 | | 0.800623 | | 2 1 | 2 2 | 6 | | 0.563261 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 2 1 2 | 2 11 | (-) 82 | 0.024426 | | 2 1 1 1 | 3 2 1 2 | 3 11 | (-) 83 | -0.037876 | | 2 1 1 1 | 1 2 2 2 | 5 11 | (-) 85 | 0.026349 | | 2 1 1 1 | 3 2 2 2 | 7 11 | (-) 87 | -0.026379 | | 2 1 1 1 | 4 2 2 2 | 8 11 | (-) 88 | 0.023691 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9809 Printed all single excitations greater than 0.199498 Printed all double excitations greater than 0.014159 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.4672 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1500 % Double Excitation Contribution (+/-): 0.0029 % / 0.8471 % ||T1||/||T2|| : 10.8006 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 | 5 | | -0.582660 | | 2 1 | 2 2 | 6 | | 0.789954 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 2 1 2 | 2 11 | (-) 82 | -0.029088 | | 2 1 1 1 | 3 2 1 2 | 3 11 | (-) 83 | 0.042172 | | 2 1 1 1 | 1 2 2 2 | 5 11 | (-) 85 | -0.027579 | | 2 1 1 1 | 3 2 2 2 | 7 11 | (-) 87 | 0.027084 | | 2 1 1 1 | 4 2 2 2 | 8 11 | (-) 88 | -0.021956 | | 2 1 1 1 | 4 4 1 2 | 4 13 | (-) 100 | 0.026310 | | 2 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | -0.036777 | | 2 1 1 1 | 3 4 2 2 | 7 13 | (-) 103 | 0.024702 | | 2 1 1 1 | 1 5 1 2 | 1 14 | (-) 105 | -0.022393 | | 2 1 1 1 | 2 5 1 2 | 2 14 | (-) 106 | 0.019943 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9857 Printed all single excitations greater than 0.199148 Printed all double excitations greater than 0.018439 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 11.3186 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4273 % Double Excitation Contribution (+/-): 0.0035 % / 0.5692 % ||T1||/||T2|| : 13.1762 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 2 2 | 6 | | -0.237631 | | 2 1 | 3 2 | 7 | | 0.965564 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | 0.017591 | | 2 1 1 1 | 3 4 2 2 | 7 13 | (-) 103 | -0.017078 | | 2 1 1 1 | 2 6 2 2 | 6 15 | (-) 118 | 0.031049 | | 2 1 1 1 | 3 6 2 2 | 7 15 | (-) 119 | -0.037355 | | 2 1 1 1 | 1 7 1 2 | 1 16 | (-) 121 | 0.030363 | | 2 1 1 1 | 3 7 1 2 | 3 16 | (-) 123 | -0.023345 | | 2 1 1 1 | 4 7 1 2 | 4 16 | (-) 124 | 0.023497 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9969 Printed all single excitations greater than 0.199426 Printed all double excitations greater than 0.015135 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 168 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 5 Start vector guessed from diagonal ... selected element no. 6 Start vector guessed from diagonal ... selected element no. 7 SYMMETRY CLASS NR. 3 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1871349663 5.0922014667 2 0.2907529384 7.9117899175 3 0.4594271093 12.5016475886 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -7.699663472965590 @@ 3 2 -7.596045500833142 @@ 3 3 -7.427371329916335 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.0922 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.8014 % Double Excitation Contribution : 4.1986 % ||T1||/||T2|| : 4.7768 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 | 5 | | 0.889997 | | 3 1 | 2 2 | 6 | | 0.405391 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 2 1 2 | 2 11 | 82 | -0.085995 | | 3 1 1 1 | 3 2 1 2 | 3 11 | 83 | 0.110061 | | 3 1 1 1 | 1 2 2 2 | 5 11 | 85 | -0.080947 | | 3 1 1 1 | 3 2 2 2 | 7 11 | 87 | 0.065757 | | 3 1 1 1 | 4 2 2 2 | 8 11 | 88 | -0.057168 | | 3 1 1 1 | 3 4 2 2 | 7 13 | 103 | -0.045328 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9961 Printed all single excitations greater than 0.195756 Printed all double excitations greater than 0.040981 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.9118 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.3718 % Double Excitation Contribution : 3.6282 % ||T1||/||T2|| : 5.1538 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 | 5 | | -0.402607 | | 3 1 | 2 2 | 6 | | 0.895113 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 2 1 2 | 2 11 | 82 | 0.042514 | | 3 1 1 1 | 3 2 1 2 | 3 11 | 83 | -0.071449 | | 3 1 1 1 | 3 2 2 2 | 7 11 | 87 | -0.039670 | | 3 1 1 1 | 4 4 1 2 | 4 13 | 100 | -0.068138 | | 3 1 1 1 | 1 4 2 2 | 5 13 | 101 | 0.078680 | | 3 1 1 1 | 3 4 2 2 | 7 13 | 103 | -0.082571 | | 3 1 1 1 | 1 5 1 2 | 1 14 | 105 | 0.046263 | | 3 1 1 1 | 2 5 1 2 | 2 14 | 106 | -0.058154 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9975 Printed all single excitations greater than 0.196338 Printed all double excitations greater than 0.038096 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.5016 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.0372 % Double Excitation Contribution : 2.9628 % ||T1||/||T2|| : 5.7229 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 3 2 | 7 | | 0.984325 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 4 4 1 2 | 4 13 | 100 | 0.034560 | | 3 1 1 1 | 2 6 2 2 | 6 15 | 118 | -0.051763 | | 3 1 1 1 | 3 6 2 2 | 7 15 | 119 | 0.084559 | | 3 1 1 1 | 1 7 1 2 | 1 16 | 121 | -0.065232 | | 3 1 1 1 | 3 7 1 2 | 3 16 | 123 | 0.074339 | | 3 1 1 1 | 4 7 1 2 | 4 16 | 124 | -0.066154 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9970 Printed all single excitations greater than 0.197015 Printed all double excitations greater than 0.034426 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 328 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 5 Start vector guessed from diagonal ... selected element no. 6 Start vector guessed from diagonal ... selected element no. 7 SYMMETRY CLASS NR. 3 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1614389827 4.3929781844 2 0.2744146622 7.4672028065 3 0.4159497632 11.3185688198 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -7.725359456563136 @@ 3 2 -7.612383777031034 @@ 3 3 -7.470848676001659 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.3930 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4988 % Double Excitation Contribution (+/-): 0.0029 % / 0.4983 % ||T1||/||T2|| : 14.0896 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 | 5 | | 0.800623 | | 3 1 | 2 2 | 6 | | 0.563261 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 2 1 2 | 2 11 | (-) 82 | 0.024426 | | 3 1 1 1 | 3 2 1 2 | 3 11 | (-) 83 | -0.037876 | | 3 1 1 1 | 1 2 2 2 | 5 11 | (-) 85 | 0.026349 | | 3 1 1 1 | 3 2 2 2 | 7 11 | (-) 87 | -0.026379 | | 3 1 1 1 | 4 2 2 2 | 8 11 | (-) 88 | 0.023691 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9809 Printed all single excitations greater than 0.199498 Printed all double excitations greater than 0.014159 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.4672 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1500 % Double Excitation Contribution (+/-): 0.0029 % / 0.8471 % ||T1||/||T2|| : 10.8006 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 | 5 | | -0.582660 | | 3 1 | 2 2 | 6 | | 0.789954 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 2 1 2 | 2 11 | (-) 82 | -0.029088 | | 3 1 1 1 | 3 2 1 2 | 3 11 | (-) 83 | 0.042172 | | 3 1 1 1 | 1 2 2 2 | 5 11 | (-) 85 | -0.027579 | | 3 1 1 1 | 3 2 2 2 | 7 11 | (-) 87 | 0.027084 | | 3 1 1 1 | 4 2 2 2 | 8 11 | (-) 88 | -0.021956 | | 3 1 1 1 | 4 4 1 2 | 4 13 | (-) 100 | 0.026310 | | 3 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | -0.036777 | | 3 1 1 1 | 3 4 2 2 | 7 13 | (-) 103 | 0.024702 | | 3 1 1 1 | 1 5 1 2 | 1 14 | (-) 105 | -0.022393 | | 3 1 1 1 | 2 5 1 2 | 2 14 | (-) 106 | 0.019943 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9857 Printed all single excitations greater than 0.199148 Printed all double excitations greater than 0.018439 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 11.3186 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4273 % Double Excitation Contribution (+/-): 0.0035 % / 0.5692 % ||T1||/||T2|| : 13.1762 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 2 2 | 6 | | -0.237631 | | 3 1 | 3 2 | 7 | | 0.965564 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | 0.017591 | | 3 1 1 1 | 3 4 2 2 | 7 13 | (-) 103 | -0.017078 | | 3 1 1 1 | 2 6 2 2 | 6 15 | (-) 118 | 0.031049 | | 3 1 1 1 | 3 6 2 2 | 7 15 | (-) 119 | -0.037355 | | 3 1 1 1 | 1 7 1 2 | 1 16 | (-) 121 | 0.030363 | | 3 1 1 1 | 3 7 1 2 | 3 16 | (-) 123 | -0.023345 | | 3 1 1 1 | 4 7 1 2 | 4 16 | (-) 124 | 0.023497 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9969 Printed all single excitations greater than 0.199426 Printed all double excitations greater than 0.015135 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 102 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 2 Start vector guessed from diagonal ... selected element no. 39 Start vector guessed from diagonal ... selected element no. 47 SYMMETRY CLASS NR. 4 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4433489466 12.0641385248 2 0.7354061157 20.0114183645 3 0.8722317771 23.7346340069 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -7.443449492657767 @@ 4 2 -7.151392323558698 @@ 4 3 -7.014566662147620 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.0641 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.6256 % Double Excitation Contribution : 4.3744 % ||T1||/||T2|| : 4.6755 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 2 | 2 | | 0.977880 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 2 2 | 5 5 | 37 | -0.045260 | | 3 2 1 1 | 2 1 2 2 | 6 5 | 38 | -0.044144 | | 3 2 1 1 | 1 2 2 2 | 5 6 | 45 | -0.044144 | | 3 2 1 1 | 2 2 2 2 | 6 6 | 46 | -0.058798 | | 4 1 1 1 | 1 5 2 2 | 2 14 | 92 | -0.076662 | | 4 1 1 1 | 1 6 1 2 | 1 15 | 93 | 0.092834 | | 4 1 1 1 | 1 7 1 2 | 1 16 | 95 | -0.092141 | | 4 1 1 1 | 1 8 1 2 | 1 17 | 97 | 0.061596 | | 4 1 1 1 | 1 8 2 2 | 2 17 | 98 | -0.058932 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9980 Printed all single excitations greater than 0.195577 Printed all double excitations greater than 0.041830 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 20.0114 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.1776 % Double Excitation Contribution : 99.8224 % ||T1||/||T2|| : 0.0422 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 2 | 2 | | 0.042141 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 2 2 | 5 5 | 37 | 0.998978 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9999 Printed all single excitations greater than 0.008428 Printed all double excitations greater than 0.199822 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 23.7346 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0000 % Double Excitation Contribution : 100.0000 % ||T1||/||T2|| : 0.0000 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 2 2 | 6 5 | 38 | -0.707099 | | 3 2 1 1 | 1 2 2 2 | 5 6 | 45 | 0.707114 | +=============================================================================+ Norm of Printed Amplitude Vector : 1.0000 Printed all single excitations greater than 0.010000 Printed all double excitations greater than 0.200000 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 202 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 2 Start vector guessed from diagonal ... selected element no.139 Start vector guessed from diagonal ... selected element no.147 SYMMETRY CLASS NR. 4 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4402162803 11.9788943385 2 0.7348370092 19.9959321898 3 0.8722338795 23.7346912170 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -7.446582158958808 @@ 4 2 -7.151961430022896 @@ 4 3 -7.014564559716033 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.9789 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4302 % Double Excitation Contribution (+/-): 0.0030 % / 0.5667 % ||T1||/||T2|| : 13.2103 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 2 | 2 | | 0.997145 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 5 2 2 | 2 14 | (-) 92 | 0.029599 | | 4 1 1 1 | 1 6 1 2 | 1 15 | (-) 93 | -0.041378 | | 4 1 1 1 | 1 7 1 2 | 1 16 | (-) 95 | 0.033952 | | 4 1 1 1 | 1 8 1 2 | 1 17 | (-) 97 | -0.028059 | | 4 1 1 1 | 1 8 2 2 | 2 17 | (-) 98 | 0.028792 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9998 Printed all single excitations greater than 0.199429 Printed all double excitations greater than 0.015097 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.9959 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0000 % Double Excitation Contribution (+/-): 0.0000 % / 100.0000 % ||T1||/||T2|| : 0.0000 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 2 2 | 5 5 | (-) 37 | 1.000000 | +=============================================================================+ Norm of Printed Amplitude Vector : 1.0000 Printed all single excitations greater than 0.001000 Printed all double excitations greater than 0.200000 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 23.7347 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0020 % Double Excitation Contribution (+/-): 0.0000 % / 99.9980 % ||T1||/||T2|| : 0.0045 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 2 | 2 | | 0.004472 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 2 2 2 | 5 6 | (-) 45 | 0.999990 | +=============================================================================+ Norm of Printed Amplitude Vector : 1.0000 Printed all single excitations greater than 0.000894 Printed all double excitations greater than 0.199998 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 18 Number of t2 amplitudes : 246 Total number of amplitudes in ccsd : 264 Iter. 1: Coupled cluster RSTAR energy : -7.8867984392509065 Iter. 1: Coupled cluster CCSD energy : -7.8939387550762472 Iter. 2: Coupled cluster CCSD energy : -7.8968872297802104 Iter. 3: Coupled cluster CCSD energy : -7.8969811733428186 Iter. 4: Coupled cluster CCSD energy : -7.8970253955674092 Iter. 5: Coupled cluster CCSD energy : -7.8970251752333791 Iter. 6: Coupled cluster CCSD energy : -7.8970248254309139 Iter. 7: Coupled cluster CCSD energy : -7.8970267592486447 Iter. 8: Coupled cluster CCSD energy : -7.8970270398584406 Iter. 9: Coupled cluster CCSD energy : -7.8970269517064748 Iter. 10: Coupled cluster CCSD energy : -7.8970268965650723 Iter. 11: Coupled cluster CCSD energy : -7.8970268908570853 CCSD energy converged to within 0.10D-07 is -7.897026890857 Final 2-norm of the CC vector function: 3.92508645D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -7.8558568831 Total RSTAR energy: -7.8867984393 Total CCSD energy: -7.8970268909 +--------------------------------------------+ ! 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: 264 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 0.1368930858 3.7250503533 2 0.2439187293 6.6373662578 3 0.2765579247 7.5255239443 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -7.760133805059962 @@ 1 2 -7.653108161600644 @@ 1 3 -7.620468966195908 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.7251 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.8034 % Double Excitation Contribution : 8.1966 % ||T1||/||T2|| : 3.3467 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 10 | | 0.887867 | | 1 1 | 3 2 | 12 | | -0.316563 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 2 | 10 10 | 55 | -0.101378 | | 1 1 1 1 | 2 1 2 2 | 11 10 | 65 | 0.159548 | | 1 1 1 1 | 4 1 2 2 | 13 10 | 88 | -0.118233 | | 1 1 1 1 | 6 1 2 2 | 15 10 | 115 | 0.092197 | | 1 1 1 1 | 7 1 2 2 | 16 10 | 130 | -0.104575 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9786 Printed all single excitations greater than 0.191628 Printed all double excitations greater than 0.057260 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.6374 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.4143 % Double Excitation Contribution : 7.5857 % ||T1||/||T2|| : 3.4904 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 2 | 11 | | 0.936948 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 11 10 | 65 | -0.086180 | | 1 1 1 1 | 2 2 2 2 | 11 11 | 66 | 0.160674 | | 1 1 1 1 | 4 2 2 2 | 13 11 | 89 | -0.095061 | | 1 1 1 1 | 6 2 2 2 | 15 11 | 116 | 0.119334 | | 1 1 1 1 | 7 2 2 2 | 16 11 | 131 | -0.113108 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9732 Printed all single excitations greater than 0.192265 Printed all double excitations greater than 0.055084 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.5255 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.1460 % Double Excitation Contribution : 7.8540 % ||T1||/||T2|| : 3.4253 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 10 | | 0.338537 | | 1 1 | 3 2 | 12 | | 0.883794 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 2 2 | 12 10 | 76 | -0.098175 | | 1 1 1 1 | 6 1 2 2 | 15 10 | 115 | 0.058512 | | 1 1 1 1 | 3 2 2 2 | 12 11 | 77 | 0.142480 | | 1 1 1 1 | 4 3 2 2 | 13 12 | 90 | -0.113969 | | 1 1 1 1 | 6 3 2 2 | 15 12 | 117 | 0.096146 | | 1 1 1 1 | 7 3 2 2 | 16 12 | 132 | -0.106441 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9811 Printed all single excitations greater than 0.191985 Printed all double excitations greater than 0.056050 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 510 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 0.1238285852 3.3695472070 2 0.2198810582 5.9832679545 3 0.2756419120 7.5005979725 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -7.773198305694931 @@ 1 2 -7.677145832681743 @@ 1 3 -7.621384978831427 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.3695 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8070 % Double Excitation Contribution (+/-): 0.0051 % / 1.1879 % ||T1||/||T2|| : 9.1006 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 10 | | 0.880227 | | 1 1 | 2 2 | 11 | | -0.321105 | | 1 1 | 3 2 | 12 | | -0.292564 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 11 10 | (-) 65 | 0.052262 | | 1 1 1 1 | 4 1 2 2 | 13 10 | (-) 88 | -0.048667 | | 1 1 1 1 | 6 1 2 2 | 15 10 | (-) 115 | 0.046479 | | 1 1 1 1 | 7 1 2 2 | 16 10 | (-) 130 | -0.048257 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9865 Printed all single excitations greater than 0.198803 Printed all double excitations greater than 0.021845 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.9833 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4009 % Double Excitation Contribution (+/-): 0.0023 % / 1.5968 % ||T1||/||T2|| : 7.8444 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 10 | | 0.251305 | | 1 1 | 2 2 | 11 | | 0.913356 | | 1 1 | 3 2 | 12 | | -0.240441 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 11 10 | (-) 65 | 0.073854 | | 1 1 1 1 | 4 2 2 2 | 13 11 | (-) 89 | -0.044156 | | 1 1 1 1 | 6 2 2 2 | 15 11 | (-) 116 | 0.051515 | | 1 1 1 1 | 7 2 2 2 | 16 11 | (-) 131 | -0.053020 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9839 Printed all single excitations greater than 0.198394 Printed all double excitations greater than 0.025291 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.5006 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8962 % Double Excitation Contribution (+/-): 0.0043 % / 2.0995 % ||T1||/||T2|| : 6.8215 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 10 | | 0.357616 | | 1 1 | 3 2 | 12 | | 0.906871 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 11 10 | (-) 65 | 0.042155 | | 1 1 1 1 | 3 1 2 2 | 12 10 | (-) 76 | 0.053533 | | 1 1 1 1 | 7 1 2 2 | 16 10 | (-) 130 | -0.029045 | | 1 1 1 1 | 3 2 2 2 | 12 11 | (-) 77 | -0.071191 | | 1 1 1 1 | 4 3 2 2 | 13 12 | (-) 90 | -0.056416 | | 1 1 1 1 | 6 3 2 2 | 15 12 | (-) 117 | 0.050142 | | 1 1 1 1 | 7 3 2 2 | 16 12 | (-) 132 | -0.053167 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9846 Printed all single excitations greater than 0.197885 Printed all double excitations greater than 0.029009 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 168 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 0.1782920133 4.8515724764 2 0.2835852338 7.7167467530 3 0.4489993898 12.2178949069 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -7.718734877522838 @@ 2 2 -7.613441657065961 @@ 2 3 -7.448027501018029 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.8516 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.8200 % Double Excitation Contribution : 9.1800 % ||T1||/||T2|| : 3.1453 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 | 5 | | 0.860879 | | 2 1 | 2 2 | 6 | | 0.406181 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 2 1 2 | 2 11 | 82 | -0.109364 | | 2 1 1 1 | 3 2 1 2 | 3 11 | 83 | 0.150637 | | 2 1 1 1 | 1 2 2 2 | 5 11 | 85 | -0.111492 | | 2 1 1 1 | 3 2 2 2 | 7 11 | 87 | 0.105033 | | 2 1 1 1 | 4 2 2 2 | 8 11 | 88 | -0.110847 | | 2 1 1 1 | 4 4 1 2 | 4 13 | 100 | -0.061610 | | 2 1 1 1 | 1 4 2 2 | 5 13 | 101 | 0.070213 | | 2 1 1 1 | 3 4 2 2 | 7 13 | 103 | -0.065747 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9948 Printed all single excitations greater than 0.190599 Printed all double excitations greater than 0.060597 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.7167 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.7518 % Double Excitation Contribution : 8.2482 % ||T1||/||T2|| : 3.3353 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 | 5 | | -0.409952 | | 2 1 | 2 2 | 6 | | 0.865468 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 2 1 2 | 3 11 | 83 | -0.078940 | | 2 1 1 1 | 3 2 2 2 | 7 11 | 87 | -0.062768 | | 2 1 1 1 | 4 4 1 2 | 4 13 | 100 | -0.106965 | | 2 1 1 1 | 1 4 2 2 | 5 13 | 101 | 0.130334 | | 2 1 1 1 | 3 4 2 2 | 7 13 | 103 | -0.120911 | | 2 1 1 1 | 1 5 1 2 | 1 14 | 105 | 0.083828 | | 2 1 1 1 | 2 5 1 2 | 2 14 | 106 | -0.105936 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9943 Printed all single excitations greater than 0.191574 Printed all double excitations greater than 0.057439 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.2179 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.5159 % Double Excitation Contribution : 8.4841 % ||T1||/||T2|| : 3.2843 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 3 2 | 7 | | 0.954960 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 6 2 2 | 6 15 | 118 | -0.097282 | | 2 1 1 1 | 3 6 2 2 | 7 15 | 119 | 0.161335 | | 2 1 1 1 | 1 7 1 2 | 1 16 | 121 | -0.111006 | | 2 1 1 1 | 3 7 1 2 | 3 16 | 123 | 0.126798 | | 2 1 1 1 | 4 7 1 2 | 4 16 | 124 | -0.128831 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9962 Printed all single excitations greater than 0.191328 Printed all double excitations greater than 0.058255 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 328 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 0.1575917387 4.2882893509 2 0.2690258626 7.3205661103 3 0.4099373255 11.1549620663 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -7.739435152127900 @@ 2 2 -7.628001028232340 @@ 2 3 -7.487089565353019 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.2883 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4511 % Double Excitation Contribution (+/-): 0.0030 % / 1.5459 % ||T1||/||T2|| : 7.9726 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 | 5 | | 0.806646 | | 2 1 | 2 2 | 6 | | 0.549058 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 2 1 2 | 2 11 | (-) 82 | 0.041899 | | 2 1 1 1 | 3 2 1 2 | 3 11 | (-) 83 | -0.061672 | | 2 1 1 1 | 1 2 2 2 | 5 11 | (-) 85 | 0.043771 | | 2 1 1 1 | 3 2 2 2 | 7 11 | (-) 87 | -0.045095 | | 2 1 1 1 | 4 2 2 2 | 8 11 | (-) 88 | 0.046698 | | 2 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | -0.032337 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9823 Printed all single excitations greater than 0.198445 Printed all double excitations greater than 0.024891 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.3206 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0252 % Double Excitation Contribution (+/-): 0.0026 % / 1.9722 % ||T1||/||T2|| : 7.0453 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 | 5 | | -0.560325 | | 2 1 | 2 2 | 6 | | 0.800440 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 2 1 2 | 2 11 | (-) 82 | -0.035604 | | 2 1 1 1 | 3 2 1 2 | 3 11 | (-) 83 | 0.051854 | | 2 1 1 1 | 1 2 2 2 | 5 11 | (-) 85 | -0.037252 | | 2 1 1 1 | 3 2 2 2 | 7 11 | (-) 87 | 0.041000 | | 2 1 1 1 | 4 2 2 2 | 8 11 | (-) 88 | -0.041307 | | 2 1 1 1 | 4 4 1 2 | 4 13 | (-) 100 | 0.042568 | | 2 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | -0.060768 | | 2 1 1 1 | 3 4 2 2 | 7 13 | (-) 103 | 0.041598 | | 2 1 1 1 | 1 5 1 2 | 1 14 | (-) 105 | -0.039011 | | 2 1 1 1 | 2 5 1 2 | 2 14 | (-) 106 | 0.040289 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9868 Printed all single excitations greater than 0.198015 Printed all double excitations greater than 0.028106 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 11.1550 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.1988 % Double Excitation Contribution (+/-): 0.0035 % / 1.7977 % ||T1||/||T2|| : 7.3836 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 2 2 | 6 | | -0.214544 | | 2 1 | 3 2 | 7 | | 0.964878 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 6 2 2 | 6 15 | (-) 118 | 0.057844 | | 2 1 1 1 | 3 6 2 2 | 7 15 | (-) 119 | -0.069280 | | 2 1 1 1 | 1 7 1 2 | 1 16 | (-) 121 | 0.050310 | | 2 1 1 1 | 3 7 1 2 | 3 16 | (-) 123 | -0.042918 | | 2 1 1 1 | 4 7 1 2 | 4 16 | (-) 124 | 0.047982 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9959 Printed all single excitations greater than 0.198191 Printed all double excitations greater than 0.026842 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 168 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 0.1782920133 4.8515724764 2 0.2835852338 7.7167467530 3 0.4489993898 12.2178949069 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -7.718734877522837 @@ 3 2 -7.613441657065961 @@ 3 3 -7.448027501018030 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.8516 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.8200 % Double Excitation Contribution : 9.1800 % ||T1||/||T2|| : 3.1453 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 | 5 | | 0.860879 | | 3 1 | 2 2 | 6 | | 0.406181 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 2 1 2 | 2 11 | 82 | -0.109364 | | 3 1 1 1 | 3 2 1 2 | 3 11 | 83 | 0.150637 | | 3 1 1 1 | 1 2 2 2 | 5 11 | 85 | -0.111492 | | 3 1 1 1 | 3 2 2 2 | 7 11 | 87 | 0.105033 | | 3 1 1 1 | 4 2 2 2 | 8 11 | 88 | -0.110847 | | 3 1 1 1 | 4 4 1 2 | 4 13 | 100 | -0.061610 | | 3 1 1 1 | 1 4 2 2 | 5 13 | 101 | 0.070213 | | 3 1 1 1 | 3 4 2 2 | 7 13 | 103 | -0.065747 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9948 Printed all single excitations greater than 0.190599 Printed all double excitations greater than 0.060597 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.7167 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.7518 % Double Excitation Contribution : 8.2482 % ||T1||/||T2|| : 3.3353 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 | 5 | | -0.409952 | | 3 1 | 2 2 | 6 | | 0.865468 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 3 2 1 2 | 3 11 | 83 | -0.078940 | | 3 1 1 1 | 3 2 2 2 | 7 11 | 87 | -0.062768 | | 3 1 1 1 | 4 4 1 2 | 4 13 | 100 | -0.106965 | | 3 1 1 1 | 1 4 2 2 | 5 13 | 101 | 0.130334 | | 3 1 1 1 | 3 4 2 2 | 7 13 | 103 | -0.120911 | | 3 1 1 1 | 1 5 1 2 | 1 14 | 105 | 0.083828 | | 3 1 1 1 | 2 5 1 2 | 2 14 | 106 | -0.105936 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9943 Printed all single excitations greater than 0.191574 Printed all double excitations greater than 0.057439 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.2179 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.5159 % Double Excitation Contribution : 8.4841 % ||T1||/||T2|| : 3.2843 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 3 2 | 7 | | 0.954960 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 6 2 2 | 6 15 | 118 | -0.097282 | | 3 1 1 1 | 3 6 2 2 | 7 15 | 119 | 0.161335 | | 3 1 1 1 | 1 7 1 2 | 1 16 | 121 | -0.111006 | | 3 1 1 1 | 3 7 1 2 | 3 16 | 123 | 0.126798 | | 3 1 1 1 | 4 7 1 2 | 4 16 | 124 | -0.128831 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9962 Printed all single excitations greater than 0.191328 Printed all double excitations greater than 0.058255 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 328 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 0.1575917387 4.2882893509 2 0.2690258626 7.3205661103 3 0.4099373255 11.1549620663 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -7.739435152127901 @@ 3 2 -7.628001028232338 @@ 3 3 -7.487089565353019 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.2883 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4511 % Double Excitation Contribution (+/-): 0.0030 % / 1.5459 % ||T1||/||T2|| : 7.9726 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 | 5 | | 0.806646 | | 3 1 | 2 2 | 6 | | 0.549058 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 2 1 2 | 2 11 | (-) 82 | 0.041899 | | 3 1 1 1 | 3 2 1 2 | 3 11 | (-) 83 | -0.061672 | | 3 1 1 1 | 1 2 2 2 | 5 11 | (-) 85 | 0.043771 | | 3 1 1 1 | 3 2 2 2 | 7 11 | (-) 87 | -0.045095 | | 3 1 1 1 | 4 2 2 2 | 8 11 | (-) 88 | 0.046698 | | 3 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | -0.032337 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9823 Printed all single excitations greater than 0.198445 Printed all double excitations greater than 0.024891 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.3206 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0252 % Double Excitation Contribution (+/-): 0.0026 % / 1.9722 % ||T1||/||T2|| : 7.0453 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 | 5 | | -0.560325 | | 3 1 | 2 2 | 6 | | 0.800440 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 2 1 2 | 2 11 | (-) 82 | -0.035604 | | 3 1 1 1 | 3 2 1 2 | 3 11 | (-) 83 | 0.051854 | | 3 1 1 1 | 1 2 2 2 | 5 11 | (-) 85 | -0.037252 | | 3 1 1 1 | 3 2 2 2 | 7 11 | (-) 87 | 0.041000 | | 3 1 1 1 | 4 2 2 2 | 8 11 | (-) 88 | -0.041307 | | 3 1 1 1 | 4 4 1 2 | 4 13 | (-) 100 | 0.042568 | | 3 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | -0.060768 | | 3 1 1 1 | 3 4 2 2 | 7 13 | (-) 103 | 0.041598 | | 3 1 1 1 | 1 5 1 2 | 1 14 | (-) 105 | -0.039011 | | 3 1 1 1 | 2 5 1 2 | 2 14 | (-) 106 | 0.040289 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9868 Printed all single excitations greater than 0.198015 Printed all double excitations greater than 0.028106 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 11.1550 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.1988 % Double Excitation Contribution (+/-): 0.0035 % / 1.7977 % ||T1||/||T2|| : 7.3836 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 2 2 | 6 | | -0.214544 | | 3 1 | 3 2 | 7 | | 0.964878 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 6 2 2 | 6 15 | (-) 118 | 0.057844 | | 3 1 1 1 | 3 6 2 2 | 7 15 | (-) 119 | -0.069280 | | 3 1 1 1 | 1 7 1 2 | 1 16 | (-) 121 | 0.050310 | | 3 1 1 1 | 3 7 1 2 | 3 16 | (-) 123 | -0.042918 | | 3 1 1 1 | 4 7 1 2 | 4 16 | (-) 124 | 0.047982 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9959 Printed all single excitations greater than 0.198191 Printed all double excitations greater than 0.026842 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 102 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 0.4301482113 11.7049282443 2 0.5958923421 16.2150554676 3 0.7031642448 19.1340724287 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -7.466878679579055 @@ 4 2 -7.301134548796501 @@ 4 3 -7.193862646031123 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.7049 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 88.6186 % Double Excitation Contribution : 11.3814 % ||T1||/||T2|| : 2.7904 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 2 | 2 | | 0.941372 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 2 2 | 6 5 | 38 | -0.079361 | | 3 2 1 1 | 1 2 2 2 | 5 6 | 45 | -0.079361 | | 3 2 1 1 | 2 2 2 2 | 6 6 | 46 | -0.106242 | | 3 2 1 1 | 3 2 2 2 | 7 6 | 47 | -0.070258 | | 3 2 1 1 | 2 3 2 2 | 6 7 | 54 | -0.070258 | | 4 1 1 1 | 1 5 2 2 | 2 14 | 92 | -0.103883 | | 4 1 1 1 | 1 6 1 2 | 1 15 | 93 | 0.146302 | | 4 1 1 1 | 1 7 1 2 | 1 16 | 95 | -0.113197 | | 4 1 1 1 | 1 8 1 2 | 1 17 | 97 | 0.101088 | | 4 1 1 1 | 1 8 2 2 | 2 17 | 98 | -0.109496 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9936 Printed all single excitations greater than 0.188275 Printed all double excitations greater than 0.067473 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.2151 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.8725 % Double Excitation Contribution : 98.1275 % ||T1||/||T2|| : 0.1381 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 2 | 2 | | -0.136833 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 2 2 | 5 5 | 37 | -0.453400 | | 3 2 1 1 | 2 1 2 2 | 6 5 | 38 | -0.462715 | | 3 2 1 1 | 3 1 2 2 | 7 5 | 39 | -0.205242 | | 3 2 1 1 | 1 2 2 2 | 5 6 | 45 | -0.462715 | | 3 2 1 1 | 2 2 2 2 | 6 6 | 46 | -0.370742 | | 3 2 1 1 | 1 3 2 2 | 5 7 | 53 | -0.205242 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9350 Printed all single excitations greater than 0.027368 Printed all double excitations greater than 0.198119 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.1341 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0000 % Double Excitation Contribution : 100.0000 % ||T1||/||T2|| : 0.0000 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 2 2 | 6 5 | 38 | -0.646439 | | 3 2 1 1 | 3 1 2 2 | 7 5 | 39 | -0.270416 | | 3 2 1 1 | 1 2 2 2 | 5 6 | 45 | 0.646439 | | 3 2 1 1 | 1 3 2 2 | 5 7 | 53 | 0.270416 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9910 Printed all single excitations greater than 0.010000 Printed all double excitations greater than 0.200000 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 202 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 0.4317382170 11.7481945016 2 0.5750018480 15.6465962081 3 0.7081231135 19.2690101104 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -7.465288673830823 @@ 4 2 -7.322025042828571 @@ 4 3 -7.188903777321939 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.7482 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0289 % Double Excitation Contribution (+/-): 0.0029 % / 1.9682 % ||T1||/||T2|| : 7.0522 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 2 | 2 | | 0.990094 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 5 2 2 | 2 14 | (-) 92 | 0.056123 | | 4 1 1 1 | 1 6 1 2 | 1 15 | (-) 93 | -0.077871 | | 4 1 1 1 | 1 7 1 2 | 1 16 | (-) 95 | 0.059130 | | 4 1 1 1 | 1 8 1 2 | 1 17 | (-) 97 | -0.052284 | | 4 1 1 1 | 1 8 2 2 | 2 17 | (-) 98 | 0.058226 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9996 Printed all single excitations greater than 0.198019 Printed all double excitations greater than 0.028079 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.6466 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0000 % Double Excitation Contribution (+/-): 0.0078 % / 99.9922 % ||T1||/||T2|| : 0.0000 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 2 2 | 5 5 | (-) 37 | -0.437761 | | 3 2 1 1 | 2 1 2 2 | 6 5 | (-) 38 | -0.464772 | | 3 2 1 1 | 3 1 2 2 | 7 5 | (-) 39 | -0.220384 | | 3 2 1 1 | 1 2 2 2 | 5 6 | (-) 45 | -0.464772 | | 3 2 1 1 | 2 2 2 2 | 6 6 | (-) 46 | -0.421074 | | 3 2 1 1 | 3 2 2 2 | 7 6 | (-) 47 | -0.205401 | | 3 2 1 1 | 1 3 2 2 | 5 7 | (-) 53 | -0.220385 | | 3 2 1 1 | 2 3 2 2 | 6 7 | (-) 54 | -0.205398 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9912 Printed all single excitations greater than 0.001000 Printed all double excitations greater than 0.200000 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.2690 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.2394 % Double Excitation Contribution (+/-): 0.0032 % / 99.7574 % ||T1||/||T2|| : 0.0490 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 2 | 2 | | 0.048927 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 2 2 | 6 5 | (-) 38 | -0.644666 | | 3 2 1 1 | 3 1 2 2 | 7 5 | (-) 39 | -0.267157 | | 3 2 1 1 | 1 2 2 2 | 5 6 | (-) 45 | 0.644668 | | 3 2 1 1 | 1 3 2 2 | 5 7 | (-) 53 | 0.267149 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9881 Printed all single excitations greater than 0.009785 Printed all double excitations greater than 0.199760 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 18 Number of t2 amplitudes : 246 Total number of amplitudes in ccsd : 264 Iter. 1: Coupled cluster RSTAR energy : -7.8970268908570853 Iter. 1: Coupled cluster CC3 energy : -7.8970701764898514 Iter. 2: Coupled cluster CC3 energy : -7.8970782903262977 Iter. 3: Coupled cluster CC3 energy : -7.8970809333976879 Iter. 4: Coupled cluster CC3 energy : -7.8970813259589594 Iter. 5: Coupled cluster CC3 energy : -7.8970812409852185 Iter. 6: Coupled cluster CC3 energy : -7.8970811285443734 Iter. 7: Coupled cluster CC3 energy : -7.8970811036459212 Iter. 8: Coupled cluster CC3 energy : -7.8970811068213234 CC3 energy converged to within 0.10D-07 is -7.897081106821 Final 2-norm of the CC vector function: 1.69432411D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -7.8558568831 Total RSTAR energy: -7.8970268909 Total CC3 energy: -7.8970811068 +--------------------------------------------+ ! 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: 264 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= 0.276558 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1367568291 3.7213426192 2 0.2439033437 6.6369475958 3 0.2765440246 7.5251457051 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -7.760324277750345 @@ 1 2 -7.653177763109639 @@ 1 3 -7.620537082195252 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.7213 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.6961 % Double Excitation Contribution : 8.3039 % ||T1||/||T2|| : 3.3230 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 10 | | 0.887135 | | 1 1 | 3 2 | 12 | | -0.316503 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 2 | 10 10 | 55 | -0.102300 | | 1 1 1 1 | 2 1 2 2 | 11 10 | 65 | 0.160845 | | 1 1 1 1 | 4 1 2 2 | 13 10 | 88 | -0.119045 | | 1 1 1 1 | 6 1 2 2 | 15 10 | 115 | 0.092313 | | 1 1 1 1 | 7 1 2 2 | 16 10 | 130 | -0.104823 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9784 Printed all single excitations greater than 0.191516 Printed all double excitations greater than 0.057633 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.6369 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.3470 % Double Excitation Contribution : 7.6530 % ||T1||/||T2|| : 3.4737 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 2 | 11 | | 0.936465 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 11 10 | 65 | -0.086843 | | 1 1 1 1 | 2 2 2 2 | 11 11 | 66 | 0.161582 | | 1 1 1 1 | 4 2 2 2 | 13 11 | 89 | -0.095580 | | 1 1 1 1 | 6 2 2 2 | 15 11 | 116 | 0.119616 | | 1 1 1 1 | 7 2 2 2 | 16 11 | 131 | -0.113328 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9731 Printed all single excitations greater than 0.192195 Printed all double excitations greater than 0.055328 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.5251 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.0587 % Double Excitation Contribution : 7.9413 % ||T1||/||T2|| : 3.4048 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 10 | | 0.338879 | | 1 1 | 3 2 | 12 | | 0.883394 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 2 2 | 12 10 | 76 | -0.099038 | | 1 1 1 1 | 6 1 2 2 | 15 10 | 115 | 0.058792 | | 1 1 1 1 | 3 2 2 2 | 12 11 | 77 | 0.143476 | | 1 1 1 1 | 4 3 2 2 | 13 12 | 90 | -0.114761 | | 1 1 1 1 | 6 3 2 2 | 15 12 | 117 | 0.096381 | | 1 1 1 1 | 7 3 2 2 | 16 12 | 132 | -0.106670 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9813 Printed all single excitations greater than 0.191894 Printed all double excitations greater than 0.056361 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= 0.276544 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.136757 3.721343 2 0.243903 6.636948 3 0.276544 7.525146 Converged root to diff. -0.000000 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 3 -7.620537082088145 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.7213 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.6961 % Double Excitation Contribution : 8.3039 % ||T1||/||T2|| : 3.3230 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 10 | | 0.887135 | | 1 1 | 3 2 | 12 | | -0.316503 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 2 | 10 10 | 55 | -0.102300 | | 1 1 1 1 | 2 1 2 2 | 11 10 | 65 | 0.160845 | | 1 1 1 1 | 4 1 2 2 | 13 10 | 88 | -0.119045 | | 1 1 1 1 | 6 1 2 2 | 15 10 | 115 | 0.092313 | | 1 1 1 1 | 7 1 2 2 | 16 10 | 130 | -0.104823 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9784 Printed all single excitations greater than 0.191516 Printed all double excitations greater than 0.057633 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.6369 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.3470 % Double Excitation Contribution : 7.6530 % ||T1||/||T2|| : 3.4737 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 2 | 11 | | 0.936465 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 11 10 | 65 | -0.086843 | | 1 1 1 1 | 2 2 2 2 | 11 11 | 66 | 0.161582 | | 1 1 1 1 | 4 2 2 2 | 13 11 | 89 | -0.095580 | | 1 1 1 1 | 6 2 2 2 | 15 11 | 116 | 0.119616 | | 1 1 1 1 | 7 2 2 2 | 16 11 | 131 | -0.113328 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9731 Printed all single excitations greater than 0.192195 Printed all double excitations greater than 0.055328 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.5251 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.0587 % Double Excitation Contribution : 7.9413 % ||T1||/||T2|| : 3.4048 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 10 | | 0.338879 | | 1 1 | 3 2 | 12 | | 0.883394 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 2 2 | 12 10 | 76 | -0.099038 | | 1 1 1 1 | 6 1 2 2 | 15 10 | 115 | 0.058792 | | 1 1 1 1 | 3 2 2 2 | 12 11 | 77 | 0.143476 | | 1 1 1 1 | 4 3 2 2 | 13 12 | 90 | -0.114761 | | 1 1 1 1 | 6 3 2 2 | 15 12 | 117 | 0.096381 | | 1 1 1 1 | 7 3 2 2 | 16 12 | 132 | -0.106670 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9813 Printed all single excitations greater than 0.191894 Printed all double excitations greater than 0.056361 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= 0.243903 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.136758 3.721362 2 0.243903 6.636941 Converged root to diff. 0.000000 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -7.653178002597878 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.7214 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.6961 % Double Excitation Contribution : 8.3039 % ||T1||/||T2|| : 3.3230 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 10 | | 0.887136 | | 1 1 | 3 2 | 12 | | -0.316504 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 2 | 10 10 | 55 | -0.102300 | | 1 1 1 1 | 2 1 2 2 | 11 10 | 65 | 0.160844 | | 1 1 1 1 | 4 1 2 2 | 13 10 | 88 | -0.119045 | | 1 1 1 1 | 6 1 2 2 | 15 10 | 115 | 0.092313 | | 1 1 1 1 | 7 1 2 2 | 16 10 | 130 | -0.104823 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9784 Printed all single excitations greater than 0.191516 Printed all double excitations greater than 0.057633 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.6369 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.3470 % Double Excitation Contribution : 7.6530 % ||T1||/||T2|| : 3.4737 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 2 | 11 | | 0.936465 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 11 10 | 65 | -0.086843 | | 1 1 1 1 | 2 2 2 2 | 11 11 | 66 | 0.161582 | | 1 1 1 1 | 4 2 2 2 | 13 11 | 89 | -0.095580 | | 1 1 1 1 | 6 2 2 2 | 15 11 | 116 | 0.119616 | | 1 1 1 1 | 7 2 2 2 | 16 11 | 131 | -0.113328 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9731 Printed all single excitations greater than 0.192195 Printed all double excitations greater than 0.055328 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.136758 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.136760 3.721423 Converged root to diff. -0.000002 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -7.760321336486744 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.7214 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.6961 % Double Excitation Contribution : 8.3039 % ||T1||/||T2|| : 3.3230 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 10 | | 0.887136 | | 1 1 | 3 2 | 12 | | -0.316504 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 2 | 10 10 | 55 | -0.102300 | | 1 1 1 1 | 2 1 2 2 | 11 10 | 65 | 0.160844 | | 1 1 1 1 | 4 1 2 2 | 13 10 | 88 | -0.119045 | | 1 1 1 1 | 6 1 2 2 | 15 10 | 115 | 0.092313 | | 1 1 1 1 | 7 1 2 2 | 16 10 | 130 | -0.104823 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9784 Printed all single excitations greater than 0.191516 Printed all double excitations greater than 0.057633 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 510 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= 0.275642 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1238979970 3.3714359998 2 0.2199470380 5.9850633571 3 0.2756334614 7.5003680198 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -7.773183109799314 @@ 1 2 -7.677134068811581 @@ 1 3 -7.621447645403781 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.3714 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7929 % Double Excitation Contribution (+/-): 0.0053 % / 1.2018 % ||T1||/||T2|| : 9.0468 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 10 | | 0.880167 | | 1 1 | 2 2 | 11 | | -0.320741 | | 1 1 | 3 2 | 12 | | -0.292932 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 11 10 | (-) 65 | 0.052690 | | 1 1 1 1 | 4 1 2 2 | 13 10 | (-) 88 | -0.049036 | | 1 1 1 1 | 6 1 2 2 | 15 10 | (-) 115 | 0.046651 | | 1 1 1 1 | 7 1 2 2 | 16 10 | (-) 130 | -0.048332 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9864 Printed all single excitations greater than 0.198789 Printed all double excitations greater than 0.021973 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.9851 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3847 % Double Excitation Contribution (+/-): 0.0025 % / 1.6129 % ||T1||/||T2|| : 7.8043 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 10 | | 0.250850 | | 1 1 | 2 2 | 11 | | 0.913401 | | 1 1 | 3 2 | 12 | | -0.240289 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 11 10 | (-) 65 | 0.074452 | | 1 1 1 1 | 4 2 2 2 | 13 11 | (-) 89 | -0.044371 | | 1 1 1 1 | 6 2 2 2 | 15 11 | (-) 116 | 0.051613 | | 1 1 1 1 | 7 2 2 2 | 16 11 | (-) 131 | -0.053117 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9839 Printed all single excitations greater than 0.198378 Printed all double excitations greater than 0.025419 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.5004 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8700 % Double Excitation Contribution (+/-): 0.0045 % / 2.1255 % ||T1||/||T2|| : 6.7785 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 10 | | 0.357760 | | 1 1 | 3 2 | 12 | | 0.906643 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 11 10 | (-) 65 | 0.042437 | | 1 1 1 1 | 3 1 2 2 | 12 10 | (-) 76 | 0.054090 | | 1 1 1 1 | 3 2 2 2 | 12 11 | (-) 77 | -0.071746 | | 1 1 1 1 | 4 3 2 2 | 13 12 | (-) 90 | -0.056832 | | 1 1 1 1 | 6 3 2 2 | 15 12 | (-) 117 | 0.050284 | | 1 1 1 1 | 7 3 2 2 | 16 12 | (-) 132 | -0.053302 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9841 Printed all single excitations greater than 0.197858 Printed all double excitations greater than 0.029189 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= 0.275633 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.123898 3.371436 2 0.219947 5.985063 3 0.275633 7.500368 Converged root to diff. 0.000000 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 3 -7.621447645686867 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.3714 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7929 % Double Excitation Contribution (+/-): 0.0053 % / 1.2018 % ||T1||/||T2|| : 9.0468 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 10 | | 0.880167 | | 1 1 | 2 2 | 11 | | -0.320741 | | 1 1 | 3 2 | 12 | | -0.292932 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 11 10 | (-) 65 | 0.052690 | | 1 1 1 1 | 4 1 2 2 | 13 10 | (-) 88 | -0.049036 | | 1 1 1 1 | 6 1 2 2 | 15 10 | (-) 115 | 0.046651 | | 1 1 1 1 | 7 1 2 2 | 16 10 | (-) 130 | -0.048332 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9864 Printed all single excitations greater than 0.198789 Printed all double excitations greater than 0.021973 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.9851 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3847 % Double Excitation Contribution (+/-): 0.0025 % / 1.6129 % ||T1||/||T2|| : 7.8043 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 10 | | 0.250850 | | 1 1 | 2 2 | 11 | | 0.913401 | | 1 1 | 3 2 | 12 | | -0.240289 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 11 10 | (-) 65 | 0.074452 | | 1 1 1 1 | 4 2 2 2 | 13 11 | (-) 89 | -0.044371 | | 1 1 1 1 | 6 2 2 2 | 15 11 | (-) 116 | 0.051613 | | 1 1 1 1 | 7 2 2 2 | 16 11 | (-) 131 | -0.053117 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9839 Printed all single excitations greater than 0.198378 Printed all double excitations greater than 0.025419 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.5004 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8700 % Double Excitation Contribution (+/-): 0.0045 % / 2.1255 % ||T1||/||T2|| : 6.7785 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 10 | | 0.357760 | | 1 1 | 3 2 | 12 | | 0.906643 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 11 10 | (-) 65 | 0.042437 | | 1 1 1 1 | 3 1 2 2 | 12 10 | (-) 76 | 0.054090 | | 1 1 1 1 | 3 2 2 2 | 12 11 | (-) 77 | -0.071746 | | 1 1 1 1 | 4 3 2 2 | 13 12 | (-) 90 | -0.056832 | | 1 1 1 1 | 6 3 2 2 | 15 12 | (-) 117 | 0.050284 | | 1 1 1 1 | 7 3 2 2 | 16 12 | (-) 132 | -0.053302 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9841 Printed all single excitations greater than 0.197858 Printed all double excitations greater than 0.029189 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= 0.219947 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.123896 3.371383 2 0.219945 5.985020 Converged root to diff. 0.000002 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -7.677135675551154 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.3714 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7929 % Double Excitation Contribution (+/-): 0.0053 % / 1.2018 % ||T1||/||T2|| : 9.0468 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 10 | | 0.880167 | | 1 1 | 2 2 | 11 | | -0.320739 | | 1 1 | 3 2 | 12 | | -0.292932 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 11 10 | (-) 65 | 0.052690 | | 1 1 1 1 | 4 1 2 2 | 13 10 | (-) 88 | -0.049036 | | 1 1 1 1 | 6 1 2 2 | 15 10 | (-) 115 | 0.046651 | | 1 1 1 1 | 7 1 2 2 | 16 10 | (-) 130 | -0.048332 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9864 Printed all single excitations greater than 0.198789 Printed all double excitations greater than 0.021973 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.9850 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3847 % Double Excitation Contribution (+/-): 0.0025 % / 1.6129 % ||T1||/||T2|| : 7.8043 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 10 | | 0.250844 | | 1 1 | 2 2 | 11 | | 0.913402 | | 1 1 | 3 2 | 12 | | -0.240287 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 11 10 | (-) 65 | 0.074452 | | 1 1 1 1 | 4 2 2 2 | 13 11 | (-) 89 | -0.044371 | | 1 1 1 1 | 6 2 2 2 | 15 11 | (-) 116 | 0.051613 | | 1 1 1 1 | 7 2 2 2 | 16 11 | (-) 131 | -0.053117 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9839 Printed all single excitations greater than 0.198378 Printed all double excitations greater than 0.025419 Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.123896 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.123893 3.371295 Converged root to diff. 0.000003 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -7.773188279113052 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.3713 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7929 % Double Excitation Contribution (+/-): 0.0053 % / 1.2018 % ||T1||/||T2|| : 9.0468 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 10 | | 0.880167 | | 1 1 | 2 2 | 11 | | -0.320739 | | 1 1 | 3 2 | 12 | | -0.292932 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 11 10 | (-) 65 | 0.052690 | | 1 1 1 1 | 4 1 2 2 | 13 10 | (-) 88 | -0.049036 | | 1 1 1 1 | 6 1 2 2 | 15 10 | (-) 115 | 0.046651 | | 1 1 1 1 | 7 1 2 2 | 16 10 | (-) 130 | -0.048332 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9864 Printed all single excitations greater than 0.198789 Printed all double excitations greater than 0.021973 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 168 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= 0.448999 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1782239843 4.8497213122 2 0.2835207383 7.7149917406 3 0.4489862447 12.2175372098 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -7.718857122522238 @@ 2 2 -7.613560368548458 @@ 2 3 -7.448094862110189 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.8497 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.7246 % Double Excitation Contribution : 9.2754 % ||T1||/||T2|| : 3.1275 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 | 5 | | 0.860081 | | 2 1 | 2 2 | 6 | | 0.406689 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 2 1 2 | 2 11 | 82 | -0.110271 | | 2 1 1 1 | 3 2 1 2 | 3 11 | 83 | 0.151554 | | 2 1 1 1 | 1 2 2 2 | 5 11 | 85 | -0.112072 | | 2 1 1 1 | 3 2 2 2 | 7 11 | 87 | 0.105187 | | 2 1 1 1 | 4 2 2 2 | 8 11 | 88 | -0.110994 | | 2 1 1 1 | 4 4 1 2 | 4 13 | 100 | -0.062249 | | 2 1 1 1 | 1 4 2 2 | 5 13 | 101 | 0.070845 | | 2 1 1 1 | 3 4 2 2 | 7 13 | 103 | -0.066137 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9947 Printed all single excitations greater than 0.190499 Printed all double excitations greater than 0.060911 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.7150 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.6675 % Double Excitation Contribution : 8.3325 % ||T1||/||T2|| : 3.3168 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 | 5 | | -0.410596 | | 2 1 | 2 2 | 6 | | 0.864673 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 2 1 2 | 3 11 | 83 | -0.079569 | | 2 1 1 1 | 3 2 2 2 | 7 11 | 87 | -0.063064 | | 2 1 1 1 | 4 4 1 2 | 4 13 | 100 | -0.107905 | | 2 1 1 1 | 1 4 2 2 | 5 13 | 101 | 0.131122 | | 2 1 1 1 | 3 4 2 2 | 7 13 | 103 | -0.121464 | | 2 1 1 1 | 1 5 1 2 | 1 14 | 105 | 0.083923 | | 2 1 1 1 | 2 5 1 2 | 2 14 | 106 | -0.106038 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9942 Printed all single excitations greater than 0.191486 Printed all double excitations greater than 0.057732 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.2175 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.4292 % Double Excitation Contribution : 8.5708 % ||T1||/||T2|| : 3.2661 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 3 2 | 7 | | 0.954508 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 6 2 2 | 6 15 | 118 | -0.098112 | | 2 1 1 1 | 3 6 2 2 | 7 15 | 119 | 0.162477 | | 2 1 1 1 | 1 7 1 2 | 1 16 | 121 | -0.111673 | | 2 1 1 1 | 3 7 1 2 | 3 16 | 123 | 0.127075 | | 2 1 1 1 | 4 7 1 2 | 4 16 | 124 | -0.129037 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9962 Printed all single excitations greater than 0.191237 Printed all double excitations greater than 0.058552 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= 0.448986 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.178224 4.849721 2 0.283521 7.714992 3 0.448986 12.217537 Converged root to diff. -0.000000 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 3 -7.448094861999691 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.8497 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.7246 % Double Excitation Contribution : 9.2754 % ||T1||/||T2|| : 3.1275 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 | 5 | | 0.860081 | | 2 1 | 2 2 | 6 | | 0.406689 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 2 1 2 | 2 11 | 82 | -0.110271 | | 2 1 1 1 | 3 2 1 2 | 3 11 | 83 | 0.151554 | | 2 1 1 1 | 1 2 2 2 | 5 11 | 85 | -0.112072 | | 2 1 1 1 | 3 2 2 2 | 7 11 | 87 | 0.105187 | | 2 1 1 1 | 4 2 2 2 | 8 11 | 88 | -0.110994 | | 2 1 1 1 | 4 4 1 2 | 4 13 | 100 | -0.062249 | | 2 1 1 1 | 1 4 2 2 | 5 13 | 101 | 0.070845 | | 2 1 1 1 | 3 4 2 2 | 7 13 | 103 | -0.066137 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9947 Printed all single excitations greater than 0.190499 Printed all double excitations greater than 0.060911 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.7150 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.6675 % Double Excitation Contribution : 8.3325 % ||T1||/||T2|| : 3.3168 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 | 5 | | -0.410596 | | 2 1 | 2 2 | 6 | | 0.864673 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 2 1 2 | 3 11 | 83 | -0.079569 | | 2 1 1 1 | 3 2 2 2 | 7 11 | 87 | -0.063064 | | 2 1 1 1 | 4 4 1 2 | 4 13 | 100 | -0.107905 | | 2 1 1 1 | 1 4 2 2 | 5 13 | 101 | 0.131122 | | 2 1 1 1 | 3 4 2 2 | 7 13 | 103 | -0.121464 | | 2 1 1 1 | 1 5 1 2 | 1 14 | 105 | 0.083923 | | 2 1 1 1 | 2 5 1 2 | 2 14 | 106 | -0.106038 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9942 Printed all single excitations greater than 0.191486 Printed all double excitations greater than 0.057732 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.2175 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.4292 % Double Excitation Contribution : 8.5708 % ||T1||/||T2|| : 3.2661 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 3 2 | 7 | | 0.954508 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 6 2 2 | 6 15 | 118 | -0.098112 | | 2 1 1 1 | 3 6 2 2 | 7 15 | 119 | 0.162477 | | 2 1 1 1 | 1 7 1 2 | 1 16 | 121 | -0.111673 | | 2 1 1 1 | 3 7 1 2 | 3 16 | 123 | 0.127075 | | 2 1 1 1 | 4 7 1 2 | 4 16 | 124 | -0.129037 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9962 Printed all single excitations greater than 0.191237 Printed all double excitations greater than 0.058552 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= 0.283521 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.178227 4.849810 2 0.283524 7.715070 Converged root to diff. -0.000003 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -7.613557491849757 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.8498 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.7246 % Double Excitation Contribution : 9.2754 % ||T1||/||T2|| : 3.1275 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 | 5 | | 0.860091 | | 2 1 | 2 2 | 6 | | 0.406669 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 2 1 2 | 2 11 | 82 | -0.110272 | | 2 1 1 1 | 3 2 1 2 | 3 11 | 83 | 0.151556 | | 2 1 1 1 | 1 2 2 2 | 5 11 | 85 | -0.112073 | | 2 1 1 1 | 3 2 2 2 | 7 11 | 87 | 0.105189 | | 2 1 1 1 | 4 2 2 2 | 8 11 | 88 | -0.110995 | | 2 1 1 1 | 4 4 1 2 | 4 13 | 100 | -0.062247 | | 2 1 1 1 | 1 4 2 2 | 5 13 | 101 | 0.070842 | | 2 1 1 1 | 3 4 2 2 | 7 13 | 103 | -0.066134 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9947 Printed all single excitations greater than 0.190499 Printed all double excitations greater than 0.060911 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.7151 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.6675 % Double Excitation Contribution : 8.3325 % ||T1||/||T2|| : 3.3168 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 | 5 | | -0.410575 | | 2 1 | 2 2 | 6 | | 0.864683 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 2 1 2 | 3 11 | 83 | -0.079566 | | 2 1 1 1 | 3 2 2 2 | 7 11 | 87 | -0.063061 | | 2 1 1 1 | 4 4 1 2 | 4 13 | 100 | -0.107907 | | 2 1 1 1 | 1 4 2 2 | 5 13 | 101 | 0.131124 | | 2 1 1 1 | 3 4 2 2 | 7 13 | 103 | -0.121465 | | 2 1 1 1 | 1 5 1 2 | 1 14 | 105 | 0.083924 | | 2 1 1 1 | 2 5 1 2 | 2 14 | 106 | -0.106039 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9942 Printed all single excitations greater than 0.191486 Printed all double excitations greater than 0.057732 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.178227 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.178229 4.849856 Converged root to diff. -0.000002 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 1 -7.718852173833717 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.8499 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.7296 % Double Excitation Contribution : 9.2704 % ||T1||/||T2|| : 3.1284 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 | 5 | | 0.860118 | | 2 1 | 2 2 | 6 | | 0.406672 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 2 1 2 | 2 11 | 82 | -0.110214 | | 2 1 1 1 | 3 2 1 2 | 3 11 | 83 | 0.151498 | | 2 1 1 1 | 1 2 2 2 | 5 11 | 85 | -0.112040 | | 2 1 1 1 | 3 2 2 2 | 7 11 | 87 | 0.105180 | | 2 1 1 1 | 4 2 2 2 | 8 11 | 88 | -0.110996 | | 2 1 1 1 | 4 4 1 2 | 4 13 | 100 | -0.062223 | | 2 1 1 1 | 1 4 2 2 | 5 13 | 101 | 0.070818 | | 2 1 1 1 | 3 4 2 2 | 7 13 | 103 | -0.066119 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9947 Printed all single excitations greater than 0.190504 Printed all double excitations greater than 0.060895 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 328 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= 0.409937 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1575950232 4.2883787263 2 0.2690252296 7.3205488861 3 0.4099246286 11.1546165673 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -7.739486083604118 @@ 2 2 -7.628055877174328 @@ 2 3 -7.487156478172419 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.2884 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4336 % Double Excitation Contribution (+/-): 0.0031 % / 1.5633 % ||T1||/||T2|| : 7.9272 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 | 5 | | 0.806302 | | 2 1 | 2 2 | 6 | | 0.549397 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 2 1 2 | 2 11 | (-) 82 | 0.042284 | | 2 1 1 1 | 3 2 1 2 | 3 11 | (-) 83 | -0.062083 | | 2 1 1 1 | 1 2 2 2 | 5 11 | (-) 85 | 0.044040 | | 2 1 1 1 | 3 2 2 2 | 7 11 | (-) 87 | -0.045195 | | 2 1 1 1 | 4 2 2 2 | 8 11 | (-) 88 | 0.046773 | | 2 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | -0.032625 | | 2 1 1 1 | 3 4 2 2 | 7 13 | (-) 103 | 0.025039 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9826 Printed all single excitations greater than 0.198427 Printed all double excitations greater than 0.025031 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.3205 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0040 % Double Excitation Contribution (+/-): 0.0028 % / 1.9932 % ||T1||/||T2|| : 7.0072 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 | 5 | | -0.560524 | | 2 1 | 2 2 | 6 | | 0.800194 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 2 1 2 | 2 11 | (-) 82 | -0.035960 | | 2 1 1 1 | 3 2 1 2 | 3 11 | (-) 83 | 0.052242 | | 2 1 1 1 | 1 2 2 2 | 5 11 | (-) 85 | -0.037497 | | 2 1 1 1 | 3 2 2 2 | 7 11 | (-) 87 | 0.041122 | | 2 1 1 1 | 4 2 2 2 | 8 11 | (-) 88 | -0.041393 | | 2 1 1 1 | 4 4 1 2 | 4 13 | (-) 100 | 0.042914 | | 2 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | -0.061136 | | 2 1 1 1 | 3 4 2 2 | 7 13 | (-) 103 | 0.041839 | | 2 1 1 1 | 1 5 1 2 | 1 14 | (-) 105 | -0.039073 | | 2 1 1 1 | 2 5 1 2 | 2 14 | (-) 106 | 0.040355 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9868 Printed all single excitations greater than 0.197994 Printed all double excitations greater than 0.028256 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 11.1546 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.1741 % Double Excitation Contribution (+/-): 0.0037 % / 1.8223 % ||T1||/||T2|| : 7.3326 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 2 2 | 6 | | -0.214269 | | 2 1 | 3 2 | 7 | | 0.964819 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 6 2 2 | 6 15 | (-) 118 | 0.058412 | | 2 1 1 1 | 3 6 2 2 | 7 15 | (-) 119 | -0.069751 | | 2 1 1 1 | 1 7 1 2 | 1 16 | (-) 121 | 0.050614 | | 2 1 1 1 | 3 7 1 2 | 3 16 | (-) 123 | -0.043008 | | 2 1 1 1 | 4 7 1 2 | 4 16 | (-) 124 | 0.048093 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9959 Printed all single excitations greater than 0.198166 Printed all double excitations greater than 0.027025 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= 0.409925 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.157595 4.288379 2 0.269025 7.320549 3 0.409925 11.154617 Converged root to diff. 0.000000 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 3 -7.487156478517248 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.2884 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4336 % Double Excitation Contribution (+/-): 0.0031 % / 1.5633 % ||T1||/||T2|| : 7.9272 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 | 5 | | 0.806302 | | 2 1 | 2 2 | 6 | | 0.549397 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 2 1 2 | 2 11 | (-) 82 | 0.042284 | | 2 1 1 1 | 3 2 1 2 | 3 11 | (-) 83 | -0.062083 | | 2 1 1 1 | 1 2 2 2 | 5 11 | (-) 85 | 0.044040 | | 2 1 1 1 | 3 2 2 2 | 7 11 | (-) 87 | -0.045195 | | 2 1 1 1 | 4 2 2 2 | 8 11 | (-) 88 | 0.046773 | | 2 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | -0.032625 | | 2 1 1 1 | 3 4 2 2 | 7 13 | (-) 103 | 0.025039 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9826 Printed all single excitations greater than 0.198427 Printed all double excitations greater than 0.025031 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.3205 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0040 % Double Excitation Contribution (+/-): 0.0028 % / 1.9932 % ||T1||/||T2|| : 7.0072 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 | 5 | | -0.560524 | | 2 1 | 2 2 | 6 | | 0.800194 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 2 1 2 | 2 11 | (-) 82 | -0.035960 | | 2 1 1 1 | 3 2 1 2 | 3 11 | (-) 83 | 0.052242 | | 2 1 1 1 | 1 2 2 2 | 5 11 | (-) 85 | -0.037497 | | 2 1 1 1 | 3 2 2 2 | 7 11 | (-) 87 | 0.041122 | | 2 1 1 1 | 4 2 2 2 | 8 11 | (-) 88 | -0.041393 | | 2 1 1 1 | 4 4 1 2 | 4 13 | (-) 100 | 0.042914 | | 2 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | -0.061136 | | 2 1 1 1 | 3 4 2 2 | 7 13 | (-) 103 | 0.041839 | | 2 1 1 1 | 1 5 1 2 | 1 14 | (-) 105 | -0.039073 | | 2 1 1 1 | 2 5 1 2 | 2 14 | (-) 106 | 0.040355 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9868 Printed all single excitations greater than 0.197994 Printed all double excitations greater than 0.028256 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 11.1546 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.1741 % Double Excitation Contribution (+/-): 0.0037 % / 1.8223 % ||T1||/||T2|| : 7.3326 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 2 2 | 6 | | -0.214269 | | 2 1 | 3 2 | 7 | | 0.964819 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 6 2 2 | 6 15 | (-) 118 | 0.058412 | | 2 1 1 1 | 3 6 2 2 | 7 15 | (-) 119 | -0.069751 | | 2 1 1 1 | 1 7 1 2 | 1 16 | (-) 121 | 0.050614 | | 2 1 1 1 | 3 7 1 2 | 3 16 | (-) 123 | -0.043008 | | 2 1 1 1 | 4 7 1 2 | 4 16 | (-) 124 | 0.048093 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9959 Printed all single excitations greater than 0.198166 Printed all double excitations greater than 0.027025 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= 0.269025 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.157592 4.288289 2 0.269021 7.320421 Converged root to diff. 0.000005 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -7.628060561579516 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.2883 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4336 % Double Excitation Contribution (+/-): 0.0031 % / 1.5633 % ||T1||/||T2|| : 7.9271 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 | 5 | | 0.806310 | | 2 1 | 2 2 | 6 | | 0.549386 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 2 1 2 | 2 11 | (-) 82 | 0.042280 | | 2 1 1 1 | 3 2 1 2 | 3 11 | (-) 83 | -0.062076 | | 2 1 1 1 | 1 2 2 2 | 5 11 | (-) 85 | 0.044039 | | 2 1 1 1 | 3 2 2 2 | 7 11 | (-) 87 | -0.045197 | | 2 1 1 1 | 4 2 2 2 | 8 11 | (-) 88 | 0.046786 | | 2 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | -0.032623 | | 2 1 1 1 | 3 4 2 2 | 7 13 | (-) 103 | 0.025039 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9826 Printed all single excitations greater than 0.198427 Printed all double excitations greater than 0.025031 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.3204 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0040 % Double Excitation Contribution (+/-): 0.0027 % / 1.9932 % ||T1||/||T2|| : 7.0072 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 | 5 | | -0.560508 | | 2 1 | 2 2 | 6 | | 0.800205 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 2 1 2 | 2 11 | (-) 82 | -0.035949 | | 2 1 1 1 | 3 2 1 2 | 3 11 | (-) 83 | 0.052228 | | 2 1 1 1 | 1 2 2 2 | 5 11 | (-) 85 | -0.037495 | | 2 1 1 1 | 3 2 2 2 | 7 11 | (-) 87 | 0.041123 | | 2 1 1 1 | 4 2 2 2 | 8 11 | (-) 88 | -0.041408 | | 2 1 1 1 | 4 4 1 2 | 4 13 | (-) 100 | 0.042910 | | 2 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | -0.061131 | | 2 1 1 1 | 3 4 2 2 | 7 13 | (-) 103 | 0.041841 | | 2 1 1 1 | 1 5 1 2 | 1 14 | (-) 105 | -0.039077 | | 2 1 1 1 | 2 5 1 2 | 2 14 | (-) 106 | 0.040369 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9868 Printed all single excitations greater than 0.197994 Printed all double excitations greater than 0.028256 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.157592 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.157589 4.288224 Converged root to diff. 0.000002 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 1 -7.739491769454287 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.2882 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4336 % Double Excitation Contribution (+/-): 0.0031 % / 1.5633 % ||T1||/||T2|| : 7.9271 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 | 5 | | 0.806310 | | 2 1 | 2 2 | 6 | | 0.549386 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 2 1 2 | 2 11 | (-) 82 | 0.042280 | | 2 1 1 1 | 3 2 1 2 | 3 11 | (-) 83 | -0.062076 | | 2 1 1 1 | 1 2 2 2 | 5 11 | (-) 85 | 0.044039 | | 2 1 1 1 | 3 2 2 2 | 7 11 | (-) 87 | -0.045197 | | 2 1 1 1 | 4 2 2 2 | 8 11 | (-) 88 | 0.046786 | | 2 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | -0.032623 | | 2 1 1 1 | 3 4 2 2 | 7 13 | (-) 103 | 0.025039 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9826 Printed all single excitations greater than 0.198427 Printed all double excitations greater than 0.025031 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 168 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= 0.448999 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1782239843 4.8497213122 2 0.2835207383 7.7149917406 3 0.4489862447 12.2175372098 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -7.718857122522237 @@ 3 2 -7.613560368548458 @@ 3 3 -7.448094862110190 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.8497 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.7246 % Double Excitation Contribution : 9.2754 % ||T1||/||T2|| : 3.1275 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 | 5 | | 0.860081 | | 3 1 | 2 2 | 6 | | 0.406689 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 2 1 2 | 2 11 | 82 | -0.110271 | | 3 1 1 1 | 3 2 1 2 | 3 11 | 83 | 0.151554 | | 3 1 1 1 | 1 2 2 2 | 5 11 | 85 | -0.112072 | | 3 1 1 1 | 3 2 2 2 | 7 11 | 87 | 0.105187 | | 3 1 1 1 | 4 2 2 2 | 8 11 | 88 | -0.110994 | | 3 1 1 1 | 4 4 1 2 | 4 13 | 100 | -0.062249 | | 3 1 1 1 | 1 4 2 2 | 5 13 | 101 | 0.070845 | | 3 1 1 1 | 3 4 2 2 | 7 13 | 103 | -0.066137 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9947 Printed all single excitations greater than 0.190499 Printed all double excitations greater than 0.060911 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.7150 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.6675 % Double Excitation Contribution : 8.3325 % ||T1||/||T2|| : 3.3168 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 | 5 | | -0.410596 | | 3 1 | 2 2 | 6 | | 0.864673 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 3 2 1 2 | 3 11 | 83 | -0.079569 | | 3 1 1 1 | 3 2 2 2 | 7 11 | 87 | -0.063064 | | 3 1 1 1 | 4 4 1 2 | 4 13 | 100 | -0.107905 | | 3 1 1 1 | 1 4 2 2 | 5 13 | 101 | 0.131122 | | 3 1 1 1 | 3 4 2 2 | 7 13 | 103 | -0.121464 | | 3 1 1 1 | 1 5 1 2 | 1 14 | 105 | 0.083923 | | 3 1 1 1 | 2 5 1 2 | 2 14 | 106 | -0.106038 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9942 Printed all single excitations greater than 0.191486 Printed all double excitations greater than 0.057732 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.2175 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.4292 % Double Excitation Contribution : 8.5708 % ||T1||/||T2|| : 3.2661 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 3 2 | 7 | | 0.954508 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 6 2 2 | 6 15 | 118 | -0.098112 | | 3 1 1 1 | 3 6 2 2 | 7 15 | 119 | 0.162477 | | 3 1 1 1 | 1 7 1 2 | 1 16 | 121 | -0.111673 | | 3 1 1 1 | 3 7 1 2 | 3 16 | 123 | 0.127075 | | 3 1 1 1 | 4 7 1 2 | 4 16 | 124 | -0.129037 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9962 Printed all single excitations greater than 0.191237 Printed all double excitations greater than 0.058552 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= 0.448986 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.178224 4.849721 2 0.283521 7.714992 3 0.448986 12.217537 Converged root to diff. -0.000000 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 3 -7.448094861999691 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.8497 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.7246 % Double Excitation Contribution : 9.2754 % ||T1||/||T2|| : 3.1275 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 | 5 | | 0.860081 | | 3 1 | 2 2 | 6 | | 0.406689 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 2 1 2 | 2 11 | 82 | -0.110271 | | 3 1 1 1 | 3 2 1 2 | 3 11 | 83 | 0.151554 | | 3 1 1 1 | 1 2 2 2 | 5 11 | 85 | -0.112072 | | 3 1 1 1 | 3 2 2 2 | 7 11 | 87 | 0.105187 | | 3 1 1 1 | 4 2 2 2 | 8 11 | 88 | -0.110994 | | 3 1 1 1 | 4 4 1 2 | 4 13 | 100 | -0.062249 | | 3 1 1 1 | 1 4 2 2 | 5 13 | 101 | 0.070845 | | 3 1 1 1 | 3 4 2 2 | 7 13 | 103 | -0.066137 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9947 Printed all single excitations greater than 0.190499 Printed all double excitations greater than 0.060911 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.7150 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.6675 % Double Excitation Contribution : 8.3325 % ||T1||/||T2|| : 3.3168 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 | 5 | | -0.410596 | | 3 1 | 2 2 | 6 | | 0.864673 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 3 2 1 2 | 3 11 | 83 | -0.079569 | | 3 1 1 1 | 3 2 2 2 | 7 11 | 87 | -0.063064 | | 3 1 1 1 | 4 4 1 2 | 4 13 | 100 | -0.107905 | | 3 1 1 1 | 1 4 2 2 | 5 13 | 101 | 0.131122 | | 3 1 1 1 | 3 4 2 2 | 7 13 | 103 | -0.121464 | | 3 1 1 1 | 1 5 1 2 | 1 14 | 105 | 0.083923 | | 3 1 1 1 | 2 5 1 2 | 2 14 | 106 | -0.106038 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9942 Printed all single excitations greater than 0.191486 Printed all double excitations greater than 0.057732 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.2175 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.4292 % Double Excitation Contribution : 8.5708 % ||T1||/||T2|| : 3.2661 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 3 2 | 7 | | 0.954508 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 6 2 2 | 6 15 | 118 | -0.098112 | | 3 1 1 1 | 3 6 2 2 | 7 15 | 119 | 0.162477 | | 3 1 1 1 | 1 7 1 2 | 1 16 | 121 | -0.111673 | | 3 1 1 1 | 3 7 1 2 | 3 16 | 123 | 0.127075 | | 3 1 1 1 | 4 7 1 2 | 4 16 | 124 | -0.129037 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9962 Printed all single excitations greater than 0.191237 Printed all double excitations greater than 0.058552 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= 0.283521 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.178227 4.849810 2 0.283524 7.715070 Converged root to diff. -0.000003 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -7.613557491849757 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.8498 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.7246 % Double Excitation Contribution : 9.2754 % ||T1||/||T2|| : 3.1275 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 | 5 | | 0.860091 | | 3 1 | 2 2 | 6 | | 0.406669 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 2 1 2 | 2 11 | 82 | -0.110272 | | 3 1 1 1 | 3 2 1 2 | 3 11 | 83 | 0.151556 | | 3 1 1 1 | 1 2 2 2 | 5 11 | 85 | -0.112073 | | 3 1 1 1 | 3 2 2 2 | 7 11 | 87 | 0.105189 | | 3 1 1 1 | 4 2 2 2 | 8 11 | 88 | -0.110995 | | 3 1 1 1 | 4 4 1 2 | 4 13 | 100 | -0.062247 | | 3 1 1 1 | 1 4 2 2 | 5 13 | 101 | 0.070842 | | 3 1 1 1 | 3 4 2 2 | 7 13 | 103 | -0.066134 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9947 Printed all single excitations greater than 0.190499 Printed all double excitations greater than 0.060911 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.7151 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.6675 % Double Excitation Contribution : 8.3325 % ||T1||/||T2|| : 3.3168 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 | 5 | | -0.410575 | | 3 1 | 2 2 | 6 | | 0.864683 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 3 2 1 2 | 3 11 | 83 | -0.079566 | | 3 1 1 1 | 3 2 2 2 | 7 11 | 87 | -0.063061 | | 3 1 1 1 | 4 4 1 2 | 4 13 | 100 | -0.107907 | | 3 1 1 1 | 1 4 2 2 | 5 13 | 101 | 0.131124 | | 3 1 1 1 | 3 4 2 2 | 7 13 | 103 | -0.121465 | | 3 1 1 1 | 1 5 1 2 | 1 14 | 105 | 0.083924 | | 3 1 1 1 | 2 5 1 2 | 2 14 | 106 | -0.106039 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9942 Printed all single excitations greater than 0.191486 Printed all double excitations greater than 0.057732 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.178227 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.178229 4.849856 Converged root to diff. -0.000002 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 1 -7.718852173833717 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.8499 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.7296 % Double Excitation Contribution : 9.2704 % ||T1||/||T2|| : 3.1284 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 | 5 | | 0.860118 | | 3 1 | 2 2 | 6 | | 0.406672 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 2 1 2 | 2 11 | 82 | -0.110214 | | 3 1 1 1 | 3 2 1 2 | 3 11 | 83 | 0.151498 | | 3 1 1 1 | 1 2 2 2 | 5 11 | 85 | -0.112040 | | 3 1 1 1 | 3 2 2 2 | 7 11 | 87 | 0.105180 | | 3 1 1 1 | 4 2 2 2 | 8 11 | 88 | -0.110996 | | 3 1 1 1 | 4 4 1 2 | 4 13 | 100 | -0.062223 | | 3 1 1 1 | 1 4 2 2 | 5 13 | 101 | 0.070818 | | 3 1 1 1 | 3 4 2 2 | 7 13 | 103 | -0.066119 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9947 Printed all single excitations greater than 0.190504 Printed all double excitations greater than 0.060895 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 328 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= 0.409937 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1575950232 4.2883787263 2 0.2690252296 7.3205488861 3 0.4099246286 11.1546165673 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -7.739486083604119 @@ 3 2 -7.628055877174328 @@ 3 3 -7.487156478172419 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.2884 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4336 % Double Excitation Contribution (+/-): 0.0031 % / 1.5633 % ||T1||/||T2|| : 7.9272 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 | 5 | | 0.806302 | | 3 1 | 2 2 | 6 | | 0.549397 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 2 1 2 | 2 11 | (-) 82 | 0.042284 | | 3 1 1 1 | 3 2 1 2 | 3 11 | (-) 83 | -0.062083 | | 3 1 1 1 | 1 2 2 2 | 5 11 | (-) 85 | 0.044040 | | 3 1 1 1 | 3 2 2 2 | 7 11 | (-) 87 | -0.045195 | | 3 1 1 1 | 4 2 2 2 | 8 11 | (-) 88 | 0.046773 | | 3 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | -0.032625 | | 3 1 1 1 | 3 4 2 2 | 7 13 | (-) 103 | 0.025039 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9826 Printed all single excitations greater than 0.198427 Printed all double excitations greater than 0.025031 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.3205 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0040 % Double Excitation Contribution (+/-): 0.0028 % / 1.9932 % ||T1||/||T2|| : 7.0072 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 | 5 | | -0.560524 | | 3 1 | 2 2 | 6 | | 0.800194 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 2 1 2 | 2 11 | (-) 82 | -0.035960 | | 3 1 1 1 | 3 2 1 2 | 3 11 | (-) 83 | 0.052242 | | 3 1 1 1 | 1 2 2 2 | 5 11 | (-) 85 | -0.037497 | | 3 1 1 1 | 3 2 2 2 | 7 11 | (-) 87 | 0.041122 | | 3 1 1 1 | 4 2 2 2 | 8 11 | (-) 88 | -0.041393 | | 3 1 1 1 | 4 4 1 2 | 4 13 | (-) 100 | 0.042914 | | 3 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | -0.061136 | | 3 1 1 1 | 3 4 2 2 | 7 13 | (-) 103 | 0.041839 | | 3 1 1 1 | 1 5 1 2 | 1 14 | (-) 105 | -0.039073 | | 3 1 1 1 | 2 5 1 2 | 2 14 | (-) 106 | 0.040355 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9868 Printed all single excitations greater than 0.197994 Printed all double excitations greater than 0.028256 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 11.1546 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.1741 % Double Excitation Contribution (+/-): 0.0037 % / 1.8223 % ||T1||/||T2|| : 7.3326 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 2 2 | 6 | | -0.214269 | | 3 1 | 3 2 | 7 | | 0.964819 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 6 2 2 | 6 15 | (-) 118 | 0.058412 | | 3 1 1 1 | 3 6 2 2 | 7 15 | (-) 119 | -0.069751 | | 3 1 1 1 | 1 7 1 2 | 1 16 | (-) 121 | 0.050614 | | 3 1 1 1 | 3 7 1 2 | 3 16 | (-) 123 | -0.043008 | | 3 1 1 1 | 4 7 1 2 | 4 16 | (-) 124 | 0.048093 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9959 Printed all single excitations greater than 0.198166 Printed all double excitations greater than 0.027025 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= 0.409925 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.157595 4.288379 2 0.269025 7.320549 3 0.409925 11.154617 Converged root to diff. 0.000000 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 3 -7.487156478517248 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.2884 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4336 % Double Excitation Contribution (+/-): 0.0031 % / 1.5633 % ||T1||/||T2|| : 7.9272 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 | 5 | | 0.806302 | | 3 1 | 2 2 | 6 | | 0.549397 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 2 1 2 | 2 11 | (-) 82 | 0.042284 | | 3 1 1 1 | 3 2 1 2 | 3 11 | (-) 83 | -0.062083 | | 3 1 1 1 | 1 2 2 2 | 5 11 | (-) 85 | 0.044040 | | 3 1 1 1 | 3 2 2 2 | 7 11 | (-) 87 | -0.045195 | | 3 1 1 1 | 4 2 2 2 | 8 11 | (-) 88 | 0.046773 | | 3 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | -0.032625 | | 3 1 1 1 | 3 4 2 2 | 7 13 | (-) 103 | 0.025039 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9826 Printed all single excitations greater than 0.198427 Printed all double excitations greater than 0.025031 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.3205 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0040 % Double Excitation Contribution (+/-): 0.0028 % / 1.9932 % ||T1||/||T2|| : 7.0072 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 | 5 | | -0.560524 | | 3 1 | 2 2 | 6 | | 0.800194 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 2 1 2 | 2 11 | (-) 82 | -0.035960 | | 3 1 1 1 | 3 2 1 2 | 3 11 | (-) 83 | 0.052242 | | 3 1 1 1 | 1 2 2 2 | 5 11 | (-) 85 | -0.037497 | | 3 1 1 1 | 3 2 2 2 | 7 11 | (-) 87 | 0.041122 | | 3 1 1 1 | 4 2 2 2 | 8 11 | (-) 88 | -0.041393 | | 3 1 1 1 | 4 4 1 2 | 4 13 | (-) 100 | 0.042914 | | 3 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | -0.061136 | | 3 1 1 1 | 3 4 2 2 | 7 13 | (-) 103 | 0.041839 | | 3 1 1 1 | 1 5 1 2 | 1 14 | (-) 105 | -0.039073 | | 3 1 1 1 | 2 5 1 2 | 2 14 | (-) 106 | 0.040355 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9868 Printed all single excitations greater than 0.197994 Printed all double excitations greater than 0.028256 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 11.1546 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.1741 % Double Excitation Contribution (+/-): 0.0037 % / 1.8223 % ||T1||/||T2|| : 7.3326 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 2 2 | 6 | | -0.214269 | | 3 1 | 3 2 | 7 | | 0.964819 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 6 2 2 | 6 15 | (-) 118 | 0.058412 | | 3 1 1 1 | 3 6 2 2 | 7 15 | (-) 119 | -0.069751 | | 3 1 1 1 | 1 7 1 2 | 1 16 | (-) 121 | 0.050614 | | 3 1 1 1 | 3 7 1 2 | 3 16 | (-) 123 | -0.043008 | | 3 1 1 1 | 4 7 1 2 | 4 16 | (-) 124 | 0.048093 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9959 Printed all single excitations greater than 0.198166 Printed all double excitations greater than 0.027025 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= 0.269025 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.157592 4.288289 2 0.269021 7.320421 Converged root to diff. 0.000005 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -7.628060561579516 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.2883 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4336 % Double Excitation Contribution (+/-): 0.0031 % / 1.5633 % ||T1||/||T2|| : 7.9271 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 | 5 | | 0.806310 | | 3 1 | 2 2 | 6 | | 0.549386 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 2 1 2 | 2 11 | (-) 82 | 0.042280 | | 3 1 1 1 | 3 2 1 2 | 3 11 | (-) 83 | -0.062076 | | 3 1 1 1 | 1 2 2 2 | 5 11 | (-) 85 | 0.044039 | | 3 1 1 1 | 3 2 2 2 | 7 11 | (-) 87 | -0.045197 | | 3 1 1 1 | 4 2 2 2 | 8 11 | (-) 88 | 0.046786 | | 3 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | -0.032623 | | 3 1 1 1 | 3 4 2 2 | 7 13 | (-) 103 | 0.025039 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9826 Printed all single excitations greater than 0.198427 Printed all double excitations greater than 0.025031 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.3204 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0040 % Double Excitation Contribution (+/-): 0.0027 % / 1.9932 % ||T1||/||T2|| : 7.0072 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 | 5 | | -0.560508 | | 3 1 | 2 2 | 6 | | 0.800205 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 2 1 2 | 2 11 | (-) 82 | -0.035949 | | 3 1 1 1 | 3 2 1 2 | 3 11 | (-) 83 | 0.052228 | | 3 1 1 1 | 1 2 2 2 | 5 11 | (-) 85 | -0.037495 | | 3 1 1 1 | 3 2 2 2 | 7 11 | (-) 87 | 0.041123 | | 3 1 1 1 | 4 2 2 2 | 8 11 | (-) 88 | -0.041408 | | 3 1 1 1 | 4 4 1 2 | 4 13 | (-) 100 | 0.042910 | | 3 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | -0.061131 | | 3 1 1 1 | 3 4 2 2 | 7 13 | (-) 103 | 0.041841 | | 3 1 1 1 | 1 5 1 2 | 1 14 | (-) 105 | -0.039077 | | 3 1 1 1 | 2 5 1 2 | 2 14 | (-) 106 | 0.040369 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9868 Printed all single excitations greater than 0.197994 Printed all double excitations greater than 0.028256 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.157592 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.157589 4.288224 Converged root to diff. 0.000002 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 1 -7.739491769454288 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.2882 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4336 % Double Excitation Contribution (+/-): 0.0031 % / 1.5633 % ||T1||/||T2|| : 7.9271 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 | 5 | | 0.806310 | | 3 1 | 2 2 | 6 | | 0.549386 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 2 1 2 | 2 11 | (-) 82 | 0.042280 | | 3 1 1 1 | 3 2 1 2 | 3 11 | (-) 83 | -0.062076 | | 3 1 1 1 | 1 2 2 2 | 5 11 | (-) 85 | 0.044039 | | 3 1 1 1 | 3 2 2 2 | 7 11 | (-) 87 | -0.045197 | | 3 1 1 1 | 4 2 2 2 | 8 11 | (-) 88 | 0.046786 | | 3 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | -0.032623 | | 3 1 1 1 | 3 4 2 2 | 7 13 | (-) 103 | 0.025039 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9826 Printed all single excitations greater than 0.198427 Printed all double excitations greater than 0.025031 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 102 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= 0.703164 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4299939369 11.7007302251 2 0.5913200865 16.0906380647 3 0.6984547415 19.0059203236 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -7.467087169916545 @@ 4 2 -7.305761020326358 @@ 4 3 -7.198626365345266 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.7007 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 88.4303 % Double Excitation Contribution : 11.5697 % ||T1||/||T2|| : 2.7646 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 2 | 2 | | 0.940372 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 2 2 | 6 5 | 38 | -0.081204 | | 3 2 1 1 | 1 2 2 2 | 5 6 | 45 | -0.081204 | | 3 2 1 1 | 2 2 2 2 | 6 6 | 46 | -0.107914 | | 3 2 1 1 | 3 2 2 2 | 7 6 | 47 | -0.071115 | | 3 2 1 1 | 2 3 2 2 | 6 7 | 54 | -0.071115 | | 4 1 1 1 | 1 5 2 2 | 2 14 | 92 | -0.104328 | | 4 1 1 1 | 1 6 1 2 | 1 15 | 93 | 0.146880 | | 4 1 1 1 | 1 7 1 2 | 1 16 | 95 | -0.113387 | | 4 1 1 1 | 1 8 1 2 | 1 17 | 97 | 0.101095 | | 4 1 1 1 | 1 8 2 2 | 2 17 | 98 | -0.109404 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9934 Printed all single excitations greater than 0.188075 Printed all double excitations greater than 0.068028 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.0906 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.9539 % Double Excitation Contribution : 98.0461 % ||T1||/||T2|| : 0.1412 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 2 | 2 | | -0.139777 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 2 2 | 5 5 | 37 | -0.455439 | | 3 2 1 1 | 2 1 2 2 | 6 5 | 38 | -0.463216 | | 3 2 1 1 | 3 1 2 2 | 7 5 | 39 | -0.203137 | | 3 2 1 1 | 1 2 2 2 | 5 6 | 45 | -0.463216 | | 3 2 1 1 | 2 2 2 2 | 6 6 | 46 | -0.369399 | | 3 2 1 1 | 1 3 2 2 | 5 7 | 53 | -0.203137 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9355 Printed all single excitations greater than 0.027957 Printed all double excitations greater than 0.198036 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.0059 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0000 % Double Excitation Contribution : 100.0000 % ||T1||/||T2|| : 0.0000 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 2 2 | 6 5 | 38 | -0.647572 | | 3 2 1 1 | 3 1 2 2 | 7 5 | 39 | -0.267838 | | 3 2 1 1 | 1 2 2 2 | 5 6 | 45 | 0.647572 | | 3 2 1 1 | 1 3 2 2 | 5 7 | 53 | 0.267838 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9910 Printed all single excitations greater than 0.010000 Printed all double excitations greater than 0.200000 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= 0.698455 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.429994 11.700736 2 0.591326 16.090786 3 0.698460 19.006074 Converged root to diff. -0.000006 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -7.198620717001211 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.7007 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 88.4304 % Double Excitation Contribution : 11.5696 % ||T1||/||T2|| : 2.7647 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 2 | 2 | | 0.940372 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 2 2 | 6 5 | 38 | -0.081202 | | 3 2 1 1 | 1 2 2 2 | 5 6 | 45 | -0.081202 | | 3 2 1 1 | 2 2 2 2 | 6 6 | 46 | -0.107913 | | 3 2 1 1 | 3 2 2 2 | 7 6 | 47 | -0.071115 | | 3 2 1 1 | 2 3 2 2 | 6 7 | 54 | -0.071115 | | 4 1 1 1 | 1 5 2 2 | 2 14 | 92 | -0.104328 | | 4 1 1 1 | 1 6 1 2 | 1 15 | 93 | 0.146880 | | 4 1 1 1 | 1 7 1 2 | 1 16 | 95 | -0.113387 | | 4 1 1 1 | 1 8 1 2 | 1 17 | 97 | 0.101095 | | 4 1 1 1 | 1 8 2 2 | 2 17 | 98 | -0.109404 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9934 Printed all single excitations greater than 0.188075 Printed all double excitations greater than 0.068028 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.0908 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.9538 % Double Excitation Contribution : 98.0462 % ||T1||/||T2|| : 0.1412 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 2 | 2 | | -0.139772 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 2 2 | 5 5 | 37 | -0.455440 | | 3 2 1 1 | 2 1 2 2 | 6 5 | 38 | -0.463217 | | 3 2 1 1 | 3 1 2 2 | 7 5 | 39 | -0.203137 | | 3 2 1 1 | 1 2 2 2 | 5 6 | 45 | -0.463217 | | 3 2 1 1 | 2 2 2 2 | 6 6 | 46 | -0.369399 | | 3 2 1 1 | 1 3 2 2 | 5 7 | 53 | -0.203137 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9355 Printed all single excitations greater than 0.027956 Printed all double excitations greater than 0.198037 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.0061 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0000 % Double Excitation Contribution : 100.0000 % ||T1||/||T2|| : 0.0000 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 2 2 | 6 5 | 38 | -0.647572 | | 3 2 1 1 | 3 1 2 2 | 7 5 | 39 | -0.267838 | | 3 2 1 1 | 1 2 2 2 | 5 6 | 45 | 0.647572 | | 3 2 1 1 | 1 3 2 2 | 5 7 | 53 | 0.267838 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9910 Printed all single excitations greater than 0.010000 Printed all double excitations greater than 0.200000 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= 0.591326 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.429999 11.700858 2 0.591445 16.094051 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= 0.591445 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.429999 11.700858 2 0.591445 16.094047 Converged root to diff. 0.000000 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -7.305635745097193 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.7009 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 88.4329 % Double Excitation Contribution : 11.5671 % ||T1||/||T2|| : 2.7650 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 2 | 2 | | 0.940385 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 2 2 | 6 5 | 38 | -0.081155 | | 3 2 1 1 | 1 2 2 2 | 5 6 | 45 | -0.081155 | | 3 2 1 1 | 2 2 2 2 | 6 6 | 46 | -0.107875 | | 3 2 1 1 | 3 2 2 2 | 7 6 | 47 | -0.071100 | | 3 2 1 1 | 2 3 2 2 | 6 7 | 54 | -0.071100 | | 4 1 1 1 | 1 5 2 2 | 2 14 | 92 | -0.104345 | | 4 1 1 1 | 1 6 1 2 | 1 15 | 93 | 0.146892 | | 4 1 1 1 | 1 7 1 2 | 1 16 | 95 | -0.113400 | | 4 1 1 1 | 1 8 1 2 | 1 17 | 97 | 0.101099 | | 4 1 1 1 | 1 8 2 2 | 2 17 | 98 | -0.109411 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9934 Printed all single excitations greater than 0.188078 Printed all double excitations greater than 0.068021 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.0940 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.9514 % Double Excitation Contribution : 98.0486 % ||T1||/||T2|| : 0.1411 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 2 | 2 | | -0.139685 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 2 2 | 5 5 | 37 | -0.455435 | | 3 2 1 1 | 2 1 2 2 | 6 5 | 38 | -0.463221 | | 3 2 1 1 | 3 1 2 2 | 7 5 | 39 | -0.203167 | | 3 2 1 1 | 1 2 2 2 | 5 6 | 45 | -0.463221 | | 3 2 1 1 | 2 2 2 2 | 6 6 | 46 | -0.369396 | | 3 2 1 1 | 1 3 2 2 | 5 7 | 53 | -0.203167 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9355 Printed all single excitations greater than 0.027938 Printed all double excitations greater than 0.198039 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.429999 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.430005 11.701025 Converged root to diff. -0.000006 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -7.467076330754018 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.7010 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 88.4386 % Double Excitation Contribution : 11.5614 % ||T1||/||T2|| : 2.7658 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 2 | 2 | | 0.940416 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 2 2 | 6 5 | 38 | -0.081125 | | 3 2 1 1 | 1 2 2 2 | 5 6 | 45 | -0.081125 | | 3 2 1 1 | 2 2 2 2 | 6 6 | 46 | -0.107849 | | 3 2 1 1 | 3 2 2 2 | 7 6 | 47 | -0.071090 | | 3 2 1 1 | 2 3 2 2 | 6 7 | 54 | -0.071090 | | 4 1 1 1 | 1 5 2 2 | 2 14 | 92 | -0.104294 | | 4 1 1 1 | 1 6 1 2 | 1 15 | 93 | 0.146849 | | 4 1 1 1 | 1 7 1 2 | 1 16 | 95 | -0.113356 | | 4 1 1 1 | 1 8 1 2 | 1 17 | 97 | 0.101096 | | 4 1 1 1 | 1 8 2 2 | 2 17 | 98 | -0.109422 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9934 Printed all single excitations greater than 0.188084 Printed all double excitations greater than 0.068004 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 202 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= 0.708123 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4317349849 11.7481065515 2 0.5704475464 15.5226673580 3 0.7034190141 19.1410050520 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -7.465346121902175 @@ 4 2 -7.326633560372860 @@ 4 3 -7.193662092769177 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.7481 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0040 % Double Excitation Contribution (+/-): 0.0030 % / 1.9930 % ||T1||/||T2|| : 7.0071 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 2 | 2 | | 0.989968 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 5 2 2 | 2 14 | (-) 92 | 0.056713 | | 4 1 1 1 | 1 6 1 2 | 1 15 | (-) 93 | -0.078472 | | 4 1 1 1 | 1 7 1 2 | 1 16 | (-) 95 | 0.059520 | | 4 1 1 1 | 1 8 1 2 | 1 17 | (-) 97 | -0.052402 | | 4 1 1 1 | 1 8 2 2 | 2 17 | (-) 98 | 0.058346 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9996 Printed all single excitations greater than 0.197994 Printed all double excitations greater than 0.028256 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.5227 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0000 % Double Excitation Contribution (+/-): 0.0076 % / 99.9924 % ||T1||/||T2|| : 0.0000 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 2 2 | 5 5 | (-) 37 | -0.440096 | | 3 2 1 1 | 2 1 2 2 | 6 5 | (-) 38 | -0.465792 | | 3 2 1 1 | 3 1 2 2 | 7 5 | (-) 39 | -0.218638 | | 3 2 1 1 | 1 2 2 2 | 5 6 | (-) 45 | -0.465792 | | 3 2 1 1 | 2 2 2 2 | 6 6 | (-) 46 | -0.420565 | | 3 2 1 1 | 3 2 2 2 | 7 6 | (-) 47 | -0.203235 | | 3 2 1 1 | 1 3 2 2 | 5 7 | (-) 53 | -0.218638 | | 3 2 1 1 | 2 3 2 2 | 6 7 | (-) 54 | -0.203235 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9913 Printed all single excitations greater than 0.001000 Printed all double excitations greater than 0.200000 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.1410 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.2414 % Double Excitation Contribution (+/-): 0.0032 % / 99.7554 % ||T1||/||T2|| : 0.0492 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 2 | 2 | | 0.049133 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 2 2 | 6 5 | (-) 38 | -0.645792 | | 3 2 1 1 | 3 1 2 2 | 7 5 | (-) 39 | -0.264553 | | 3 2 1 1 | 1 2 2 2 | 5 6 | (-) 45 | 0.645791 | | 3 2 1 1 | 1 3 2 2 | 5 7 | (-) 53 | 0.264552 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9882 Printed all single excitations greater than 0.009827 Printed all double excitations greater than 0.199758 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= 0.703419 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.431735 11.748103 2 0.570453 15.522814 3 0.703425 19.141158 Converged root to diff. -0.000006 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -7.193656456889446 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.7481 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0040 % Double Excitation Contribution (+/-): 0.0030 % / 1.9930 % ||T1||/||T2|| : 7.0071 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 2 | 2 | | 0.989968 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 5 2 2 | 2 14 | (-) 92 | 0.056713 | | 4 1 1 1 | 1 6 1 2 | 1 15 | (-) 93 | -0.078472 | | 4 1 1 1 | 1 7 1 2 | 1 16 | (-) 95 | 0.059520 | | 4 1 1 1 | 1 8 1 2 | 1 17 | (-) 97 | -0.052402 | | 4 1 1 1 | 1 8 2 2 | 2 17 | (-) 98 | 0.058346 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9996 Printed all single excitations greater than 0.197994 Printed all double excitations greater than 0.028256 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.5228 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0000 % Double Excitation Contribution (+/-): 0.0076 % / 99.9924 % ||T1||/||T2|| : 0.0000 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 2 2 | 5 5 | (-) 37 | -0.440096 | | 3 2 1 1 | 2 1 2 2 | 6 5 | (-) 38 | -0.465792 | | 3 2 1 1 | 3 1 2 2 | 7 5 | (-) 39 | -0.218638 | | 3 2 1 1 | 1 2 2 2 | 5 6 | (-) 45 | -0.465792 | | 3 2 1 1 | 2 2 2 2 | 6 6 | (-) 46 | -0.420565 | | 3 2 1 1 | 3 2 2 2 | 7 6 | (-) 47 | -0.203235 | | 3 2 1 1 | 1 3 2 2 | 5 7 | (-) 53 | -0.218638 | | 3 2 1 1 | 2 3 2 2 | 6 7 | (-) 54 | -0.203235 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9913 Printed all single excitations greater than 0.001000 Printed all double excitations greater than 0.200000 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.1412 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.2414 % Double Excitation Contribution (+/-): 0.0032 % / 99.7554 % ||T1||/||T2|| : 0.0492 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 2 | 2 | | 0.049132 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 2 2 | 6 5 | (-) 38 | -0.645792 | | 3 2 1 1 | 3 1 2 2 | 7 5 | (-) 39 | -0.264553 | | 3 2 1 1 | 1 2 2 2 | 5 6 | (-) 45 | 0.645791 | | 3 2 1 1 | 1 3 2 2 | 5 7 | (-) 53 | 0.264552 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9882 Printed all single excitations greater than 0.009826 Printed all double excitations greater than 0.199758 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= 0.570453 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.431731 11.747995 2 0.570600 15.526809 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= 0.570600 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.431731 11.747995 2 0.570600 15.526804 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 -7.326481530560319 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.7480 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0040 % Double Excitation Contribution (+/-): 0.0030 % / 1.9930 % ||T1||/||T2|| : 7.0071 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 2 | 2 | | 0.989968 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 5 2 2 | 2 14 | (-) 92 | 0.056713 | | 4 1 1 1 | 1 6 1 2 | 1 15 | (-) 93 | -0.078472 | | 4 1 1 1 | 1 7 1 2 | 1 16 | (-) 95 | 0.059520 | | 4 1 1 1 | 1 8 1 2 | 1 17 | (-) 97 | -0.052402 | | 4 1 1 1 | 1 8 2 2 | 2 17 | (-) 98 | 0.058346 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9996 Printed all single excitations greater than 0.197994 Printed all double excitations greater than 0.028256 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.5268 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0000 % Double Excitation Contribution (+/-): 0.0076 % / 99.9924 % ||T1||/||T2|| : 0.0000 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 2 2 | 5 5 | (-) 37 | -0.440074 | | 3 2 1 1 | 2 1 2 2 | 6 5 | (-) 38 | -0.465783 | | 3 2 1 1 | 3 1 2 2 | 7 5 | (-) 39 | -0.218668 | | 3 2 1 1 | 1 2 2 2 | 5 6 | (-) 45 | -0.465783 | | 3 2 1 1 | 2 2 2 2 | 6 6 | (-) 46 | -0.420550 | | 3 2 1 1 | 3 2 2 2 | 7 6 | (-) 47 | -0.203263 | | 3 2 1 1 | 1 3 2 2 | 5 7 | (-) 53 | -0.218668 | | 3 2 1 1 | 2 3 2 2 | 6 7 | (-) 54 | -0.203263 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9913 Printed all single excitations greater than 0.001000 Printed all double excitations greater than 0.200000 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.431731 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.431727 11.747890 Converged root to diff. 0.000004 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -7.465354069824794 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.7479 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0040 % Double Excitation Contribution (+/-): 0.0030 % / 1.9930 % ||T1||/||T2|| : 7.0071 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 2 | 2 | | 0.989968 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 5 2 2 | 2 14 | (-) 92 | 0.056713 | | 4 1 1 1 | 1 6 1 2 | 1 15 | (-) 93 | -0.078472 | | 4 1 1 1 | 1 7 1 2 | 1 16 | (-) 95 | 0.059520 | | 4 1 1 1 | 1 8 1 2 | 1 17 | (-) 97 | -0.052402 | | 4 1 1 1 | 1 8 2 2 | 2 17 | (-) 98 | 0.058346 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9996 Printed all single excitations greater than 0.197994 Printed all double excitations greater than 0.028256 ******************************************************************************* ******************************************************************************* * * * * * SUMMARY OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* Total SCF energy: -7.8558568831 Total MP2 energy: -7.8866999029 Total CC2 energy: -7.8867984393 +=============================================================================+ | sym. | Exci. | CC2 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.1450082 | 3.94587 | 31825.620 | 96.70 | | ^1A1 | 2 | 0.2534513 | 6.89676 | 55626.140 | 96.95 | | ^1A1 | 3 | 0.2824734 | 7.68649 | 61995.735 | 96.19 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.1256704 | 3.41967 | 27581.472 | 99.51 | | ^3A1 | 2 | 0.2236698 | 6.08636 | 49089.845 | 99.34 | | ^3A1 | 3 | 0.2819503 | 7.67226 | 61880.935 | 99.09 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.1871350 | 5.09220 | 41071.377 | 95.80 | | ^1B1 | 2 | 0.2907529 | 7.91179 | 63812.893 | 96.37 | | ^1B1 | 3 | 0.4594271 | 12.50165 | 100832.595 | 97.04 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.1614390 | 4.39298 | 35431.761 | 99.50 | | ^3B1 | 2 | 0.2744147 | 7.46720 | 60227.056 | 99.15 | | ^3B1 | 3 | 0.4159498 | 11.31857 | 91290.420 | 99.43 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.1871350 | 5.09220 | 41071.377 | 95.80 | | ^1B2 | 2 | 0.2907529 | 7.91179 | 63812.893 | 96.37 | | ^1B2 | 3 | 0.4594271 | 12.50165 | 100832.595 | 97.04 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.1614390 | 4.39298 | 35431.761 | 99.50 | | ^3B2 | 2 | 0.2744147 | 7.46720 | 60227.056 | 99.15 | | ^3B2 | 3 | 0.4159498 | 11.31857 | 91290.420 | 99.43 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.4433489 | 12.06414 | 97303.846 | 95.63 | | ^1A2 | 2 | 0.7354061 | 20.01142 | 161402.985 | 0.18 | | ^1A2 | 3 | 0.8722318 | 23.73463 | 191432.746 | 0.00 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.4402163 | 11.97889 | 96616.305 | 99.43 | | ^3A2 | 2 | 0.7348370 | 19.99593 | 161278.080 | 0.00 | | ^3A2 | 3 | 0.8722339 | 23.73469 | 191433.207 | 0.00 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -7.7417902414 2 ^1A1 -7.6333470940 3 ^1A1 -7.6043250829 1 ^3A1 -7.7611280029 2 ^3A1 -7.6631286469 3 ^3A1 -7.6048481510 1 ^1B1 -7.6996634730 2 ^1B1 -7.5960455008 3 ^1B1 -7.4273713299 1 ^3B1 -7.7253594566 2 ^3B1 -7.6123837770 3 ^3B1 -7.4708486760 1 ^1B2 -7.6996634730 2 ^1B2 -7.5960455008 3 ^1B2 -7.4273713299 1 ^3B2 -7.7253594566 2 ^3B2 -7.6123837770 3 ^3B2 -7.4708486760 1 ^1A2 -7.4434494927 2 ^1A2 -7.1513923236 3 ^1A2 -7.0145666621 1 ^3A2 -7.4465821590 2 ^3A2 -7.1519614300 3 ^3A2 -7.0145645597 Total SCF energy: -7.8558568831 Total RSTAR energy: -7.8867984393 Total CCSD energy: -7.8970268909 +=============================================================================+ | sym. | Exci. | CCSD Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.1368931 | 3.72505 | 30044.559 | 91.80 | | ^1A1 | 2 | 0.2439187 | 6.63737 | 53533.973 | 92.41 | | ^1A1 | 3 | 0.2765579 | 7.52552 | 60697.448 | 92.15 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.1238286 | 3.36955 | 27177.233 | 98.81 | | ^3A1 | 2 | 0.2198811 | 5.98327 | 48258.314 | 98.40 | | ^3A1 | 3 | 0.2756419 | 7.50060 | 60496.406 | 97.90 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.1782920 | 4.85157 | 39130.574 | 90.82 | | ^1B1 | 2 | 0.2835852 | 7.71675 | 62239.764 | 91.75 | | ^1B1 | 3 | 0.4489994 | 12.21789 | 98543.975 | 91.52 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.1575917 | 4.28829 | 34587.388 | 98.45 | | ^3B1 | 2 | 0.2690259 | 7.32057 | 59044.351 | 98.03 | | ^3B1 | 3 | 0.4099373 | 11.15496 | 89970.843 | 98.20 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.1782920 | 4.85157 | 39130.574 | 90.82 | | ^1B2 | 2 | 0.2835852 | 7.71675 | 62239.764 | 91.75 | | ^1B2 | 3 | 0.4489994 | 12.21789 | 98543.975 | 91.52 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.1575917 | 4.28829 | 34587.388 | 98.45 | | ^3B2 | 2 | 0.2690259 | 7.32057 | 59044.351 | 98.03 | | ^3B2 | 3 | 0.4099373 | 11.15496 | 89970.843 | 98.20 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.4301482 | 11.70493 | 94406.619 | 88.62 | | ^1A2 | 2 | 0.5958923 | 16.21506 | 130783.251 | 1.87 | | ^1A2 | 3 | 0.7031642 | 19.13407 | 154326.712 | 0.00 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.4317382 | 11.74819 | 94755.585 | 98.03 | | ^3A2 | 2 | 0.5750018 | 15.64660 | 126198.317 | 0.00 | | ^3A2 | 3 | 0.7081231 | 19.26901 | 155415.058 | 0.24 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -7.7601338051 2 ^1A1 -7.6531081616 3 ^1A1 -7.6204689662 1 ^3A1 -7.7731983057 2 ^3A1 -7.6771458327 3 ^3A1 -7.6213849788 1 ^1B1 -7.7187348775 2 ^1B1 -7.6134416571 3 ^1B1 -7.4480275010 1 ^3B1 -7.7394351521 2 ^3B1 -7.6280010282 3 ^3B1 -7.4870895654 1 ^1B2 -7.7187348775 2 ^1B2 -7.6134416571 3 ^1B2 -7.4480275010 1 ^3B2 -7.7394351521 2 ^3B2 -7.6280010282 3 ^3B2 -7.4870895654 1 ^1A2 -7.4668786796 2 ^1A2 -7.3011345488 3 ^1A2 -7.1938626460 1 ^3A2 -7.4652886738 2 ^3A2 -7.3220250428 3 ^3A2 -7.1889037773 Total SCF energy: -7.8558568831 Total RSTAR energy: -7.8970268909 Total CC3 energy: -7.8970811068 +=============================================================================+ | sym. | Exci. | CC3 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.1367598 | 3.72142 | 30015.300 | 91.70 | | ^1A1 | 2 | 0.2439031 | 6.63694 | 53530.543 | 92.35 | | ^1A1 | 3 | 0.2765440 | 7.52515 | 60694.397 | 92.06 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.1238928 | 3.37130 | 27191.332 | 98.79 | | ^3A1 | 2 | 0.2199454 | 5.98502 | 48272.442 | 98.38 | | ^3A1 | 3 | 0.2756335 | 7.50037 | 60494.552 | 97.87 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.1782289 | 4.84986 | 39116.729 | 90.73 | | ^1B1 | 2 | 0.2835236 | 7.71507 | 62226.240 | 91.67 | | ^1B1 | 3 | 0.4489862 | 12.21754 | 98541.090 | 91.43 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.1575893 | 4.28822 | 34586.861 | 98.43 | | ^3B1 | 2 | 0.2690205 | 7.32042 | 59043.184 | 98.00 | | ^3B1 | 3 | 0.4099246 | 11.15462 | 89968.056 | 98.17 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.1782289 | 4.84986 | 39116.729 | 90.73 | | ^1B2 | 2 | 0.2835236 | 7.71507 | 62226.240 | 91.67 | | ^1B2 | 3 | 0.4489862 | 12.21754 | 98541.090 | 91.43 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.1575893 | 4.28822 | 34586.861 | 98.43 | | ^3B2 | 2 | 0.2690205 | 7.32042 | 59043.184 | 98.00 | | ^3B2 | 3 | 0.4099246 | 11.15462 | 89968.056 | 98.17 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.4300048 | 11.70103 | 94375.139 | 88.44 | | ^1A2 | 2 | 0.5914454 | 16.09405 | 129807.252 | 1.95 | | ^1A2 | 3 | 0.6984604 | 19.00607 | 153294.335 | 0.00 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.4317270 | 11.74789 | 94753.131 | 98.00 | | ^3A2 | 2 | 0.5705996 | 15.52680 | 125232.131 | 0.00 | | ^3A2 | 3 | 0.7034246 | 19.14116 | 154383.864 | 0.24 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -7.7603213365 2 ^1A1 -7.6531780026 3 ^1A1 -7.6205370821 1 ^3A1 -7.7731882791 2 ^3A1 -7.6771356756 3 ^3A1 -7.6214476457 1 ^1B1 -7.7188521738 2 ^1B1 -7.6135574918 3 ^1B1 -7.4480948620 1 ^3B1 -7.7394917695 2 ^3B1 -7.6280605616 3 ^3B1 -7.4871564785 1 ^1B2 -7.7188521738 2 ^1B2 -7.6135574918 3 ^1B2 -7.4480948620 1 ^3B2 -7.7394917695 2 ^3B2 -7.6280605616 3 ^3B2 -7.4871564785 1 ^1A2 -7.4670763308 2 ^1A2 -7.3056357451 3 ^1A2 -7.1986207170 1 ^3A2 -7.4653540698 2 ^3A2 -7.3264815306 3 ^3A2 -7.1936564569 1 a.u. = 27.21138 eV. 1 a.u. = 219474.62934 cm-1. ******************************************************************************* ******************************************************************************* * * * * * END OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* CPU and wall time for CC : 199.298 31.572 Date and time (Linux) : Wed Oct 9 17:20:05 2019 Host name : nazare063.cluster .-------------------------------------. | End of Coupled Cluster Section (CC) | `-------------------------------------' Total CPU time used in DALTON: 3 minutes 19 seconds Total wall time used in DALTON: 31.64 seconds Date and time (Linux) : Wed Oct 9 17:20:05 2019 Host name : nazare063.cluster