************************************************************************ *************** 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 17:19:33 2019 Host name : nazare086.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 1.900 ******************************************************************* *********** 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 -0.23864757 Isotope 1 1 : 0.00000000 0.00000000 1.66135243 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 -0.2386475661 H : 4 x 0.0000000000 5 y 0.0000000000 6 z 1.6613524339 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 : 1.005437 0.000000 Max interatomic separation is 1.0054 Angstrom ( 1.9000 Bohr) between atoms 2 and 1, "H " and "Li ". Min HX interatomic separation is 1.0054 Angstrom ( 1.9000 Bohr) Bond distances (Angstrom): -------------------------- atom 1 atom 2 distance ------ ------ -------- bond distance: H Li 1.005437 Principal moments of inertia (u*A**2) and principal axes -------------------------------------------------------- IA 0.000000 0.000000 0.000000 1.000000 IB 0.890846 0.000000 1.000000 0.000000 IC 0.890846 1.000000 0.000000 0.000000 Rotational constants -------------------- @ The molecule is linear. B = 567302.15 MHz ( 18.923163 cm-1) @ Nuclear repulsion energy : 1.578947368421 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 0.94540974 2.40299171 8.01551754 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: 0.03 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 -2.520012 -0.556603 -0.160768 -0.066617 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 17:19:33 2019 Host name : nazare086.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 -7.85672241114 4.92D-01 -7.86D+00 2 0 0 0 Virial theorem: -V/T = 1.914647 @ MULPOP Li 0.58; H -0.58; 1 Level shift: doubly occupied orbital energies shifted by -2.00D-01 ----------------------------------------------------------------------------- @ 2 -7.88051054730 1.35D-01 -2.38D-02 2 0 0 0 Virial theorem: -V/T = 1.938877 @ MULPOP Li -0.07; H 0.07; 2 Level shift: doubly occupied orbital energies shifted by -1.00D-01 ----------------------------------------------------------------------------- @ 3 -7.88349237648 3.40D-02 -2.98D-03 2 0 0 0 Virial theorem: -V/T = 1.944238 @ MULPOP Li -0.24; H 0.24; 3 Level shift: doubly occupied orbital energies shifted by -5.00D-02 ----------------------------------------------------------------------------- @ 4 -7.88397388971 1.05D-02 -4.82D-04 2 0 0 0 Virial theorem: -V/T = 1.945114 @ MULPOP Li -0.25; H 0.25; 4 Level shift: doubly occupied orbital energies shifted by -2.50D-02 ----------------------------------------------------------------------------- @ 5 -7.88404109597 2.47D-03 -6.72D-05 2 0 0 0 Virial theorem: -V/T = 1.945315 @ MULPOP Li -0.25; H 0.25; ----------------------------------------------------------------------------- @ 6 -7.88404537691 2.65D-04 -4.28D-06 2 0 0 0 Virial theorem: -V/T = 1.945350 @ MULPOP Li -0.25; H 0.25; ----------------------------------------------------------------------------- @ 7 -7.88404541392 2.64D-05 -3.70D-08 2 0 0 0 Virial theorem: -V/T = 1.945361 @ MULPOP Li -0.25; H 0.25; ----------------------------------------------------------------------------- @ 8 -7.88404541413 3.79D-06 -2.07D-10 2 0 0 0 Virial theorem: -V/T = 1.945362 @ MULPOP Li -0.25; H 0.25; ----------------------------------------------------------------------------- @ 9 -7.88404541413 5.30D-07 -4.28D-12 2 0 0 0 @ *** DIIS converged in 9 iterations ! @ Converged SCF energy, gradient: -7.884045414131 5.30D-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 -2.44012497 -0.32189947 0.00792878 0.09375802 0.14806545 0.33597300 0.37678342 0.67535069 0.91700779 1.44206216 2.43233679 2 B1 0.04620405 0.18439482 0.37112793 1.79491265 3 B2 0.04620405 0.18439482 0.37112793 1.79491265 4 A2 0.37678342 E(LUMO) : 0.00792878 au (symmetry 1) - E(HOMO) : -0.32189947 au (symmetry 1) ------------------------------------------ gap : 0.32982825 au --- Writing SIRIFC interface file CPU and wall time for SCF : 0.021 0.005 .-----------------------------------. | --- Final results from SIRIUS --- | `-----------------------------------' @ Spin multiplicity: 1 @ Spatial symmetry: 1 ( irrep A1 in C2v ) @ Total charge of molecule: 0 @ Final HF energy: -7.884045414131 @ Nuclear repulsion: 1.578947368421 @ Electronic energy: -9.462992782552 @ Final gradient norm: 0.000000530480 Date and time (Linux) : Wed Oct 9 17:19:33 2019 Host name : nazare086.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 0.9869 -0.0291 -0.0453 0.0436 -0.0991 0.0595 0.0000 2 Li :s -0.0201 0.5412 0.0548 0.1255 -0.6126 0.1488 0.0000 3 Li :s -0.0002 0.0180 0.8876 -0.7725 1.4451 -0.3211 -0.0000 4 Li :pz -0.0157 0.4576 -0.1142 0.4542 1.0070 0.2571 0.0000 5 Li :pz 0.0043 -0.0571 -0.5147 -1.0600 -0.4167 -0.1827 -0.0000 6 Li :dxx 0.0023 -0.0274 -0.0406 0.0062 -0.1638 0.3423 -0.5000 7 Li :dyy 0.0023 -0.0274 -0.0406 0.0062 -0.1638 0.3423 0.5000 8 Li :dzz -0.0011 0.0368 0.0138 0.0383 -0.1377 -0.4704 0.0000 9 H :s 0.0340 0.8163 -0.1490 0.1692 -0.0663 -0.1853 -0.0000 10 H :s -0.0014 -0.4526 -0.1294 0.1556 -0.5158 0.1905 -0.0000 11 H :pz -0.0023 -0.0305 0.0163 -0.0130 0.0549 0.0188 -0.0000 Orbital 8 9 10 11 1 Li :s 0.3952 0.2908 -2.7511 4.3272 2 Li :s 2.3123 1.6034 -7.0169 9.8816 3 Li :s 0.5740 0.1174 0.8291 -0.9428 4 Li :pz -0.6009 0.0435 -3.1947 3.9874 5 Li :pz 0.2330 -0.2941 0.4142 -0.5367 6 Li :dxx -0.7206 -0.6718 0.9743 -1.3731 7 Li :dyy -0.7206 -0.6718 0.9743 -1.3731 8 Li :dzz -1.0190 -0.5534 -0.1636 -0.3102 9 H :s 0.9416 -2.3174 0.6452 -0.2674 10 H :s -0.4533 2.8898 4.7900 -6.6923 11 H :pz 0.0116 0.1705 0.6438 0.9921 Molecular orbitals for symmetry species 2 (B1 ) ------------------------------------------------ Orbital 1 2 3 4 1 Li :px 0.0521 -1.2752 0.1303 -0.3924 2 Li :px 0.9643 0.8477 -0.0368 0.1603 3 Li :dxz -0.0519 0.0946 1.0007 -0.3428 4 H :px 0.0129 -0.0022 -0.0199 1.1085 Molecular orbitals for symmetry species 3 (B2 ) ------------------------------------------------ Orbital 1 2 3 4 1 Li :py 0.0521 -1.2752 0.1303 -0.3924 2 Li :py 0.9643 0.8477 -0.0368 0.1603 3 Li :dyz -0.0519 0.0946 1.0007 -0.3428 4 H :py 0.0129 -0.0022 -0.0199 1.1085 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 17:19:33 2019 Host name : nazare086.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 : -7.9139268770730569 Iter. 1: Coupled cluster CC2 energy : -7.9139255992428295 Iter. 2: Coupled cluster CC2 energy : -7.9140199478603979 Iter. 3: Coupled cluster CC2 energy : -7.9140258571209730 Iter. 4: Coupled cluster CC2 energy : -7.9140227190029968 Iter. 5: Coupled cluster CC2 energy : -7.9140231748306720 Iter. 6: Coupled cluster CC2 energy : -7.9140232119154739 Iter. 7: Coupled cluster CC2 energy : -7.9140231874620106 Iter. 8: Coupled cluster CC2 energy : -7.9140231873007920 CC2 energy converged to within 0.10D-07 is -7.914023187301 Final 2-norm of the CC vector function: 3.83183571D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -7.8840454141 Total MP2 energy: -7.9139268771 Total CC2 energy: -7.9140231873 +--------------------------------------------+ ! 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 0.1478183147 4.0223409551 2 0.2549519572 6.9375956619 3 0.2851028519 7.7580432421 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -7.766204872581194 @@ 1 2 -7.659071230121796 @@ 1 3 -7.628920335412221 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.0223 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.6489 % Double Excitation Contribution : 3.3511 % ||T1||/||T2|| : 5.3704 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 | | 0.916580 | | 1 1 | 3 2 | 12 | | -0.316980 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 2 | 10 10 | 55 | -0.077311 | | 1 1 1 1 | 2 1 2 2 | 11 10 | 65 | 0.105528 | | 1 1 1 1 | 4 1 2 2 | 13 10 | 88 | -0.076773 | | 1 1 1 1 | 6 1 2 2 | 15 10 | 115 | 0.052495 | | 1 1 1 1 | 7 1 2 2 | 16 10 | 130 | -0.052851 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9845 Printed all single excitations greater than 0.196620 Printed all double excitations greater than 0.036612 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.9376 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9891 % Double Excitation Contribution : 3.0109 % ||T1||/||T2|| : 5.6756 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 | | 0.966660 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 11 10 | 65 | -0.049368 | | 1 1 1 1 | 2 2 2 2 | 11 11 | 66 | 0.115347 | | 1 1 1 1 | 4 2 2 2 | 13 11 | 89 | -0.054382 | | 1 1 1 1 | 6 2 2 2 | 15 11 | 116 | 0.063688 | | 1 1 1 1 | 7 2 2 2 | 16 11 | 131 | -0.054907 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9799 Printed all single excitations greater than 0.196966 Printed all double excitations greater than 0.034704 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.7580 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.1873 % Double Excitation Contribution : 3.8127 % ||T1||/||T2|| : 5.0228 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 | | 0.331022 | | 1 1 | 3 2 | 12 | | 0.912117 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 2 | 10 10 | 55 | -0.040215 | | 1 1 1 1 | 2 1 2 2 | 11 10 | 65 | 0.046270 | | 1 1 1 1 | 3 1 2 2 | 12 10 | 76 | -0.085059 | | 1 1 1 1 | 3 2 2 2 | 12 11 | 77 | 0.100596 | | 1 1 1 1 | 4 3 2 2 | 13 12 | 90 | -0.077880 | | 1 1 1 1 | 6 3 2 2 | 15 12 | 117 | 0.052958 | | 1 1 1 1 | 7 3 2 2 | 16 12 | 132 | -0.059889 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9875 Printed all single excitations greater than 0.196150 Printed all double excitations greater than 0.039052 -------------------------- 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 0.1286625713 3.5010866607 2 0.2250942053 6.1251249028 3 0.2847127452 7.7474278987 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -7.785360616015885 @@ 1 2 -7.688928982039021 @@ 1 3 -7.629310442115976 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.5011 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.5091 % Double Excitation Contribution (+/-): 0.0039 % / 0.4871 % ||T1||/||T2|| : 14.2369 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 | | 0.875419 | | 1 1 | 2 2 | 11 | | -0.348683 | | 1 1 | 3 2 | 12 | | -0.279080 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 11 10 | (-) 65 | 0.034903 | | 1 1 1 1 | 4 1 2 2 | 13 10 | (-) 88 | -0.034888 | | 1 1 1 1 | 6 1 2 2 | 15 10 | (-) 115 | 0.025804 | | 1 1 1 1 | 7 1 2 2 | 16 10 | (-) 130 | -0.027738 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9847 Printed all single excitations greater than 0.199508 Printed all double excitations greater than 0.014013 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.1251 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3489 % Double Excitation Contribution (+/-): 0.0024 % / 0.6486 % ||T1||/||T2|| : 12.3530 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 | | 0.301550 | | 1 1 | 2 2 | 11 | | 0.902633 | | 1 1 | 3 2 | 12 | | -0.240052 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 11 10 | (-) 65 | 0.052212 | | 1 1 1 1 | 4 1 2 2 | 13 10 | (-) 88 | -0.016640 | | 1 1 1 1 | 4 2 2 2 | 13 11 | (-) 89 | -0.026453 | | 1 1 1 1 | 6 2 2 2 | 15 11 | (-) 116 | 0.033855 | | 1 1 1 1 | 7 2 2 2 | 16 11 | (-) 131 | -0.030133 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9844 Printed all single excitations greater than 0.199348 Printed all double excitations greater than 0.016138 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.7474 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0927 % Double Excitation Contribution (+/-): 0.0038 % / 0.9035 % ||T1||/||T2|| : 10.4508 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 | | 0.349197 | | 1 1 | 3 2 | 12 | | 0.918897 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 11 10 | (-) 65 | 0.037216 | | 1 1 1 1 | 3 1 2 2 | 12 10 | (-) 76 | 0.033320 | | 1 1 1 1 | 3 2 2 2 | 12 11 | (-) 77 | -0.048176 | | 1 1 1 1 | 4 3 2 2 | 13 12 | (-) 90 | -0.038311 | | 1 1 1 1 | 6 3 2 2 | 15 12 | (-) 117 | 0.028816 | | 1 1 1 1 | 7 3 2 2 | 16 12 | (-) 132 | -0.028208 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9870 Printed all single excitations greater than 0.199091 Printed all double excitations greater than 0.019050 ******************************************************************************* -------------------------- 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 0.1888700425 5.1394152920 2 0.2928514333 7.9688928682 3 0.4606683706 12.5354240249 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -7.725153144808801 @@ 2 2 -7.621171753990615 @@ 2 3 -7.453354816731457 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.1394 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.7887 % Double Excitation Contribution : 4.2113 % ||T1||/||T2|| : 4.7693 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 | | 0.893024 | | 2 1 | 2 2 | 6 | | -0.398287 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 2 1 2 | 2 11 | 82 | -0.086668 | | 2 1 1 1 | 3 2 1 2 | 3 11 | 83 | 0.111390 | | 2 1 1 1 | 1 2 2 2 | 5 11 | 85 | -0.081426 | | 2 1 1 1 | 3 2 2 2 | 7 11 | 87 | 0.062780 | | 2 1 1 1 | 4 2 2 2 | 8 11 | 88 | -0.058812 | | 2 1 1 1 | 3 4 2 2 | 7 13 | 103 | 0.045279 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9961 Printed all single excitations greater than 0.195743 Printed all double excitations greater than 0.041043 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.9689 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.3620 % Double Excitation Contribution : 3.6380 % ||T1||/||T2|| : 5.1466 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 | | 0.396015 | | 2 1 | 2 2 | 6 | | 0.897924 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 2 1 2 | 2 11 | 82 | -0.041589 | | 2 1 1 1 | 3 2 1 2 | 3 11 | 83 | 0.071027 | | 2 1 1 1 | 4 4 1 2 | 4 13 | 100 | -0.069375 | | 2 1 1 1 | 1 4 2 2 | 5 13 | 101 | 0.079958 | | 2 1 1 1 | 3 4 2 2 | 7 13 | 103 | -0.083752 | | 2 1 1 1 | 1 5 1 2 | 1 14 | 105 | 0.043494 | | 2 1 1 1 | 2 5 1 2 | 2 14 | 106 | -0.059955 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9968 Printed all single excitations greater than 0.196328 Printed all double excitations greater than 0.038147 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.5354 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.0454 % Double Excitation Contribution : 2.9546 % ||T1||/||T2|| : 5.7311 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 | | 0.984236 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 2 1 2 | 2 11 | 82 | 0.035037 | | 2 1 1 1 | 4 4 1 2 | 4 13 | 100 | -0.035370 | | 2 1 1 1 | 2 6 2 2 | 6 15 | 118 | -0.052249 | | 2 1 1 1 | 3 6 2 2 | 7 15 | 119 | 0.084526 | | 2 1 1 1 | 1 7 1 2 | 1 16 | 121 | -0.066243 | | 2 1 1 1 | 3 7 1 2 | 3 16 | 123 | 0.070635 | | 2 1 1 1 | 4 7 1 2 | 4 16 | 124 | -0.067301 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9975 Printed all single excitations greater than 0.197023 Printed all double excitations greater than 0.034378 ******************************************************************************* -------------------------- 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 0.1640343388 4.4636014173 2 0.2766950458 7.5292552005 3 0.4167581619 11.3405664648 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -7.749988848479978 @@ 2 2 -7.637328141491381 @@ 2 3 -7.497265025447362 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.4636 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4923 % Double Excitation Contribution (+/-): 0.0026 % / 0.5051 % ||T1||/||T2|| : 13.9994 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 | | 0.807340 | | 2 1 | 2 2 | 6 | | -0.552891 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 2 1 2 | 2 11 | (-) 82 | 0.024954 | | 2 1 1 1 | 3 2 1 2 | 3 11 | (-) 83 | -0.038689 | | 2 1 1 1 | 1 2 2 2 | 5 11 | (-) 85 | 0.026756 | | 2 1 1 1 | 3 2 2 2 | 7 11 | (-) 87 | -0.025312 | | 2 1 1 1 | 4 2 2 2 | 8 11 | (-) 88 | 0.024590 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9806 Printed all single excitations greater than 0.199492 Printed all double excitations greater than 0.014250 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.5293 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1586 % Double Excitation Contribution (+/-): 0.0025 % / 0.8389 % ||T1||/||T2|| : 10.8557 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 | | 0.573283 | | 2 1 | 2 2 | 6 | | 0.795838 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 2 1 2 | 2 11 | (-) 82 | 0.028786 | | 2 1 1 1 | 3 2 1 2 | 3 11 | (-) 83 | -0.041926 | | 2 1 1 1 | 1 2 2 2 | 5 11 | (-) 85 | 0.027255 | | 2 1 1 1 | 3 2 2 2 | 7 11 | (-) 87 | -0.025444 | | 2 1 1 1 | 4 2 2 2 | 8 11 | (-) 88 | 0.022078 | | 2 1 1 1 | 4 4 1 2 | 4 13 | (-) 100 | 0.026674 | | 2 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | -0.037351 | | 2 1 1 1 | 3 4 2 2 | 7 13 | (-) 103 | 0.025072 | | 2 1 1 1 | 1 5 1 2 | 1 14 | (-) 105 | -0.021369 | | 2 1 1 1 | 2 5 1 2 | 2 14 | (-) 106 | 0.020872 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9849 Printed all single excitations greater than 0.199157 Printed all double excitations greater than 0.018346 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 11.3406 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4246 % Double Excitation Contribution (+/-): 0.0031 % / 0.5723 % ||T1||/||T2|| : 13.1454 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 | | 0.242205 | | 2 1 | 3 2 | 7 | | 0.964294 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | -0.018111 | | 2 1 1 1 | 3 4 2 2 | 7 13 | (-) 103 | 0.017342 | | 2 1 1 1 | 2 6 2 2 | 6 15 | (-) 118 | 0.031276 | | 2 1 1 1 | 3 6 2 2 | 7 15 | (-) 119 | -0.037596 | | 2 1 1 1 | 1 7 1 2 | 1 16 | (-) 121 | 0.030442 | | 2 1 1 1 | 3 7 1 2 | 3 16 | (-) 123 | -0.021834 | | 2 1 1 1 | 4 7 1 2 | 4 16 | (-) 124 | 0.024028 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9968 Printed all single excitations greater than 0.199424 Printed all double excitations greater than 0.015171 ******************************************************************************* -------------------------- 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 0.1888700425 5.1394152920 2 0.2928514333 7.9688928682 3 0.4606683706 12.5354240249 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -7.725153144808802 @@ 3 2 -7.621171753990615 @@ 3 3 -7.453354816731457 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.1394 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.7887 % Double Excitation Contribution : 4.2113 % ||T1||/||T2|| : 4.7693 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 | | 0.893024 | | 3 1 | 2 2 | 6 | | -0.398287 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 2 1 2 | 2 11 | 82 | -0.086668 | | 3 1 1 1 | 3 2 1 2 | 3 11 | 83 | 0.111390 | | 3 1 1 1 | 1 2 2 2 | 5 11 | 85 | -0.081426 | | 3 1 1 1 | 3 2 2 2 | 7 11 | 87 | 0.062780 | | 3 1 1 1 | 4 2 2 2 | 8 11 | 88 | -0.058812 | | 3 1 1 1 | 3 4 2 2 | 7 13 | 103 | 0.045279 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9961 Printed all single excitations greater than 0.195743 Printed all double excitations greater than 0.041043 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.9689 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.3620 % Double Excitation Contribution : 3.6380 % ||T1||/||T2|| : 5.1466 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 | | 0.396015 | | 3 1 | 2 2 | 6 | | 0.897924 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 2 1 2 | 2 11 | 82 | -0.041589 | | 3 1 1 1 | 3 2 1 2 | 3 11 | 83 | 0.071027 | | 3 1 1 1 | 4 4 1 2 | 4 13 | 100 | -0.069375 | | 3 1 1 1 | 1 4 2 2 | 5 13 | 101 | 0.079958 | | 3 1 1 1 | 3 4 2 2 | 7 13 | 103 | -0.083752 | | 3 1 1 1 | 1 5 1 2 | 1 14 | 105 | 0.043494 | | 3 1 1 1 | 2 5 1 2 | 2 14 | 106 | -0.059955 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9968 Printed all single excitations greater than 0.196328 Printed all double excitations greater than 0.038147 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.5354 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.0454 % Double Excitation Contribution : 2.9546 % ||T1||/||T2|| : 5.7311 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 | | 0.984236 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 2 1 2 | 2 11 | 82 | 0.035037 | | 3 1 1 1 | 4 4 1 2 | 4 13 | 100 | -0.035370 | | 3 1 1 1 | 2 6 2 2 | 6 15 | 118 | -0.052249 | | 3 1 1 1 | 3 6 2 2 | 7 15 | 119 | 0.084526 | | 3 1 1 1 | 1 7 1 2 | 1 16 | 121 | -0.066243 | | 3 1 1 1 | 3 7 1 2 | 3 16 | 123 | 0.070635 | | 3 1 1 1 | 4 7 1 2 | 4 16 | 124 | -0.067301 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9975 Printed all single excitations greater than 0.197023 Printed all double excitations greater than 0.034378 ******************************************************************************* -------------------------- 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 0.1640343388 4.4636014173 2 0.2766950458 7.5292552005 3 0.4167581619 11.3405664648 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -7.749988848479979 @@ 3 2 -7.637328141491382 @@ 3 3 -7.497265025447364 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.4636 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4923 % Double Excitation Contribution (+/-): 0.0026 % / 0.5051 % ||T1||/||T2|| : 13.9994 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 | | 0.807340 | | 3 1 | 2 2 | 6 | | -0.552891 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 2 1 2 | 2 11 | (-) 82 | 0.024954 | | 3 1 1 1 | 3 2 1 2 | 3 11 | (-) 83 | -0.038689 | | 3 1 1 1 | 1 2 2 2 | 5 11 | (-) 85 | 0.026756 | | 3 1 1 1 | 3 2 2 2 | 7 11 | (-) 87 | -0.025312 | | 3 1 1 1 | 4 2 2 2 | 8 11 | (-) 88 | 0.024590 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9806 Printed all single excitations greater than 0.199492 Printed all double excitations greater than 0.014250 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.5293 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1586 % Double Excitation Contribution (+/-): 0.0025 % / 0.8389 % ||T1||/||T2|| : 10.8557 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 | | 0.573283 | | 3 1 | 2 2 | 6 | | 0.795838 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 2 1 2 | 2 11 | (-) 82 | 0.028786 | | 3 1 1 1 | 3 2 1 2 | 3 11 | (-) 83 | -0.041926 | | 3 1 1 1 | 1 2 2 2 | 5 11 | (-) 85 | 0.027255 | | 3 1 1 1 | 3 2 2 2 | 7 11 | (-) 87 | -0.025444 | | 3 1 1 1 | 4 2 2 2 | 8 11 | (-) 88 | 0.022078 | | 3 1 1 1 | 4 4 1 2 | 4 13 | (-) 100 | 0.026674 | | 3 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | -0.037351 | | 3 1 1 1 | 3 4 2 2 | 7 13 | (-) 103 | 0.025072 | | 3 1 1 1 | 1 5 1 2 | 1 14 | (-) 105 | -0.021369 | | 3 1 1 1 | 2 5 1 2 | 2 14 | (-) 106 | 0.020872 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9849 Printed all single excitations greater than 0.199157 Printed all double excitations greater than 0.018346 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 11.3406 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4246 % Double Excitation Contribution (+/-): 0.0031 % / 0.5723 % ||T1||/||T2|| : 13.1454 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 | | 0.242205 | | 3 1 | 3 2 | 7 | | 0.964294 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | -0.018111 | | 3 1 1 1 | 3 4 2 2 | 7 13 | (-) 103 | 0.017342 | | 3 1 1 1 | 2 6 2 2 | 6 15 | (-) 118 | 0.031276 | | 3 1 1 1 | 3 6 2 2 | 7 15 | (-) 119 | -0.037596 | | 3 1 1 1 | 1 7 1 2 | 1 16 | (-) 121 | 0.030442 | | 3 1 1 1 | 3 7 1 2 | 3 16 | (-) 123 | -0.021834 | | 3 1 1 1 | 4 7 1 2 | 4 16 | (-) 124 | 0.024028 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9968 Printed all single excitations greater than 0.199424 Printed all double excitations greater than 0.015171 ******************************************************************************* -------------------------- 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 0.4452790137 12.1166583221 2 0.7367728122 20.0486080681 3 0.8743977994 23.7935744718 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -7.468744173613447 @@ 4 2 -7.177250375103799 @@ 4 3 -7.039625387900841 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.1167 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.6333 % Double Excitation Contribution : 4.3667 % ||T1||/||T2|| : 4.6798 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 | | 0.977920 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 2 2 | 5 5 | 37 | -0.045162 | | 3 2 1 1 | 2 1 2 2 | 6 5 | 38 | 0.043676 | | 3 2 1 1 | 1 2 2 2 | 5 6 | 45 | 0.043676 | | 3 2 1 1 | 2 2 2 2 | 6 6 | 46 | -0.057943 | | 4 1 1 1 | 1 5 2 2 | 2 14 | 92 | -0.077316 | | 4 1 1 1 | 1 6 1 2 | 1 15 | 93 | 0.093553 | | 4 1 1 1 | 1 7 1 2 | 1 16 | 95 | -0.092807 | | 4 1 1 1 | 1 8 1 2 | 1 17 | 97 | 0.058395 | | 4 1 1 1 | 1 8 2 2 | 2 17 | 98 | -0.060479 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9980 Printed all single excitations greater than 0.195585 Printed all double excitations greater than 0.041793 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 20.0486 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.1770 % Double Excitation Contribution : 99.8230 % ||T1||/||T2|| : 0.0421 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 | | 0.042069 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 2 2 | 5 5 | 37 | 0.998982 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9999 Printed all single excitations greater than 0.008414 Printed all double excitations greater than 0.199823 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 23.7936 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 | -0.707100 | | 3 2 1 1 | 1 2 2 2 | 5 6 | 45 | 0.707113 | +=============================================================================+ 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 0.4423032101 12.0356825879 2 0.7362070261 20.0332122464 3 0.8743996151 23.7936238785 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -7.471719977180840 @@ 4 2 -7.177816161157901 @@ 4 3 -7.039623572239494 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.0357 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4272 % Double Excitation Contribution (+/-): 0.0027 % / 0.5701 % ||T1||/||T2|| : 13.1753 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 | | 0.997130 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 5 2 2 | 2 14 | (-) 92 | 0.030005 | | 4 1 1 1 | 1 6 1 2 | 1 15 | (-) 93 | -0.041826 | | 4 1 1 1 | 1 7 1 2 | 1 16 | (-) 95 | 0.034291 | | 4 1 1 1 | 1 8 1 2 | 1 17 | (-) 97 | -0.026536 | | 4 1 1 1 | 1 8 2 2 | 2 17 | (-) 98 | 0.029614 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9998 Printed all single excitations greater than 0.199426 Printed all double excitations greater than 0.015136 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 20.0332 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 : 23.7936 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0017 % Double Excitation Contribution (+/-): 0.0000 % / 99.9983 % ||T1||/||T2|| : 0.0042 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 | | -0.004155 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 2 2 2 | 5 6 | (-) 45 | 0.999991 | +=============================================================================+ Norm of Printed Amplitude Vector : 1.0000 Printed all single excitations greater than 0.000831 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 : -7.9140231873007920 Iter. 1: Coupled cluster CCSD energy : -7.9209540527573932 Iter. 2: Coupled cluster CCSD energy : -7.9238008845230778 Iter. 3: Coupled cluster CCSD energy : -7.9238927693724710 Iter. 4: Coupled cluster CCSD energy : -7.9239364384750433 Iter. 5: Coupled cluster CCSD energy : -7.9239353775876440 Iter. 6: Coupled cluster CCSD energy : -7.9239348737325610 Iter. 7: Coupled cluster CCSD energy : -7.9239367405256447 Iter. 8: Coupled cluster CCSD energy : -7.9239370459295699 Iter. 9: Coupled cluster CCSD energy : -7.9239369632542012 Iter. 10: Coupled cluster CCSD energy : -7.9239369139365881 Iter. 11: Coupled cluster CCSD energy : -7.9239369097778809 CCSD energy converged to within 0.10D-07 is -7.923936909778 Final 2-norm of the CC vector function: 3.55642711D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -7.8840454141 Total RSTAR energy: -7.9140231873 Total CCSD energy: -7.9239369098 +--------------------------------------------+ ! 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 0.1395743644 3.7980116546 2 0.2454817464 6.6798981178 3 0.2791175902 7.5951759855 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -7.784362545412313 @@ 1 2 -7.678455163379813 @@ 1 3 -7.644819319621102 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.7980 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.8002 % Double Excitation Contribution : 8.1998 % ||T1||/||T2|| : 3.3460 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 | | 0.890621 | | 1 1 | 3 2 | 12 | | -0.310840 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 2 | 10 10 | 55 | -0.101616 | | 1 1 1 1 | 2 1 2 2 | 11 10 | 65 | 0.160304 | | 1 1 1 1 | 4 1 2 2 | 13 10 | 88 | -0.119305 | | 1 1 1 1 | 6 1 2 2 | 15 10 | 115 | 0.088032 | | 1 1 1 1 | 7 1 2 2 | 16 10 | 130 | -0.107292 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9795 Printed all single excitations greater than 0.191625 Printed all double excitations greater than 0.057270 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.6799 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.5520 % Double Excitation Contribution : 7.4480 % ||T1||/||T2|| : 3.5251 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 | | 0.938193 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 11 10 | 65 | -0.085450 | | 1 1 1 1 | 2 2 2 2 | 11 11 | 66 | 0.160681 | | 1 1 1 1 | 4 2 2 2 | 13 11 | 89 | -0.095827 | | 1 1 1 1 | 6 2 2 2 | 15 11 | 116 | 0.113479 | | 1 1 1 1 | 7 2 2 2 | 16 11 | 131 | -0.114179 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9739 Printed all single excitations greater than 0.192408 Printed all double excitations greater than 0.054582 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.5952 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.1953 % Double Excitation Contribution : 7.8047 % ||T1||/||T2|| : 3.4370 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 | | 0.332941 | | 1 1 | 3 2 | 12 | | 0.886376 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 2 2 | 12 10 | 76 | -0.098605 | | 1 1 1 1 | 3 2 2 2 | 12 11 | 77 | 0.143618 | | 1 1 1 1 | 4 3 2 2 | 13 12 | 90 | -0.115342 | | 1 1 1 1 | 6 3 2 2 | 15 12 | 117 | 0.091605 | | 1 1 1 1 | 7 3 2 2 | 16 12 | 132 | -0.109115 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9800 Printed all single excitations greater than 0.192037 Printed all double excitations greater than 0.055874 -------------------------- 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 0.1266158092 3.4453914312 2 0.2213589340 6.0234830005 3 0.2782996044 7.5729174617 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -7.797321100578551 @@ 1 2 -7.702577975808495 @@ 1 3 -7.645637305344834 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.4454 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8044 % Double Excitation Contribution (+/-): 0.0045 % / 1.1911 % ||T1||/||T2|| : 9.0907 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 | | 0.882843 | | 1 1 | 2 2 | 11 | | -0.318777 | | 1 1 | 3 2 | 12 | | -0.287024 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 11 10 | (-) 65 | 0.052948 | | 1 1 1 1 | 4 1 2 2 | 13 10 | (-) 88 | -0.049242 | | 1 1 1 1 | 6 1 2 2 | 15 10 | (-) 115 | 0.044548 | | 1 1 1 1 | 7 1 2 2 | 16 10 | (-) 130 | -0.049713 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9865 Printed all single excitations greater than 0.198801 Printed all double excitations greater than 0.021869 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.0235 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4377 % Double Excitation Contribution (+/-): 0.0021 % / 1.5602 % ||T1||/||T2|| : 7.9378 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 | | 0.251822 | | 1 1 | 2 2 | 11 | | 0.915145 | | 1 1 | 3 2 | 12 | | -0.235247 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 11 10 | (-) 65 | 0.073417 | | 1 1 1 1 | 4 2 2 2 | 13 11 | (-) 89 | -0.044237 | | 1 1 1 1 | 6 2 2 2 | 15 11 | (-) 116 | 0.049163 | | 1 1 1 1 | 7 2 2 2 | 16 11 | (-) 131 | -0.053499 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9843 Printed all single excitations greater than 0.198432 Printed all double excitations greater than 0.024998 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.5729 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9108 % Double Excitation Contribution (+/-): 0.0039 % / 2.0854 % ||T1||/||T2|| : 6.8458 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 | | 0.350953 | | 1 1 | 3 2 | 12 | | 0.910245 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 11 10 | (-) 65 | 0.041322 | | 1 1 1 1 | 3 1 2 2 | 12 10 | (-) 76 | 0.053568 | | 1 1 1 1 | 3 2 2 2 | 12 11 | (-) 77 | -0.071727 | | 1 1 1 1 | 4 3 2 2 | 13 12 | (-) 90 | -0.057206 | | 1 1 1 1 | 6 3 2 2 | 15 12 | (-) 117 | 0.047899 | | 1 1 1 1 | 7 3 2 2 | 16 12 | (-) 132 | -0.054627 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9849 Printed all single excitations greater than 0.197900 Printed all double excitations greater than 0.028908 ******************************************************************************* -------------------------- 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 0.1800620190 4.8997367807 2 0.2855749855 7.7708906507 3 0.4504293054 12.2568048878 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -7.743874890774263 @@ 2 2 -7.638361924296932 @@ 2 3 -7.473507604409425 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.8997 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.9110 % Double Excitation Contribution : 9.0890 % ||T1||/||T2|| : 3.1626 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 | | 0.864100 | | 2 1 | 2 2 | 6 | | -0.400180 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 2 1 2 | 2 11 | 82 | -0.108813 | | 2 1 1 1 | 3 2 1 2 | 3 11 | 83 | 0.151158 | | 2 1 1 1 | 1 2 2 2 | 5 11 | 85 | -0.112654 | | 2 1 1 1 | 3 2 2 2 | 7 11 | 87 | 0.100316 | | 2 1 1 1 | 4 2 2 2 | 8 11 | 88 | -0.112697 | | 2 1 1 1 | 4 4 1 2 | 4 13 | 100 | 0.060324 | | 2 1 1 1 | 1 4 2 2 | 5 13 | 101 | -0.069115 | | 2 1 1 1 | 3 4 2 2 | 7 13 | 103 | 0.065642 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9948 Printed all single excitations greater than 0.190695 Printed all double excitations greater than 0.060296 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.7709 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.8059 % Double Excitation Contribution : 8.1941 % ||T1||/||T2|| : 3.3472 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 | | 0.404538 | | 2 1 | 2 2 | 6 | | 0.868242 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 2 1 2 | 3 11 | 83 | 0.077998 | | 2 1 1 1 | 3 2 2 2 | 7 11 | 87 | 0.059117 | | 2 1 1 1 | 4 4 1 2 | 4 13 | 100 | -0.106836 | | 2 1 1 1 | 1 4 2 2 | 5 13 | 101 | 0.131062 | | 2 1 1 1 | 3 4 2 2 | 7 13 | 103 | -0.122638 | | 2 1 1 1 | 1 5 1 2 | 1 14 | 105 | 0.079699 | | 2 1 1 1 | 2 5 1 2 | 2 14 | 106 | -0.108270 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9944 Printed all single excitations greater than 0.191631 Printed all double excitations greater than 0.057251 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.2568 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.6652 % Double Excitation Contribution : 8.3348 % ||T1||/||T2|| : 3.3163 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 | | 0.955601 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 6 2 2 | 6 15 | 118 | -0.096118 | | 2 1 1 1 | 3 6 2 2 | 7 15 | 119 | 0.160220 | | 2 1 1 1 | 1 7 1 2 | 1 16 | 121 | -0.113007 | | 2 1 1 1 | 3 7 1 2 | 3 16 | 123 | 0.120482 | | 2 1 1 1 | 4 7 1 2 | 4 16 | 124 | -0.129812 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9961 Printed all single excitations greater than 0.191484 Printed all double excitations greater than 0.057740 ******************************************************************************* -------------------------- 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 0.1599852585 4.3534203363 2 0.2712533996 7.3811804761 3 0.4107288247 11.1764998560 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -7.763951651302030 @@ 2 2 -7.652683510128432 @@ 2 3 -7.513208085042721 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.3534 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4507 % Double Excitation Contribution (+/-): 0.0027 % / 1.5466 % ||T1||/||T2|| : 7.9717 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 5 | | 0.812619 | | 2 1 | 2 2 | 6 | | -0.539610 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 2 1 2 | 2 11 | (-) 82 | 0.042063 | | 2 1 1 1 | 3 2 1 2 | 3 11 | (-) 83 | -0.062274 | | 2 1 1 1 | 1 2 2 2 | 5 11 | (-) 85 | 0.044559 | | 2 1 1 1 | 3 2 2 2 | 7 11 | (-) 87 | -0.043250 | | 2 1 1 1 | 4 2 2 2 | 8 11 | (-) 88 | 0.047880 | | 2 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | 0.031928 | | 2 1 1 1 | 3 4 2 2 | 7 13 | (-) 103 | -0.024953 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9823 Printed all single excitations greater than 0.198445 Printed all double excitations greater than 0.024894 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.3812 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0509 % Double Excitation Contribution (+/-): 0.0023 % / 1.9467 % ||T1||/||T2|| : 7.0927 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 | | 0.552222 | | 2 1 | 2 2 | 6 | | 0.805399 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 2 1 2 | 2 11 | (-) 82 | 0.034692 | | 2 1 1 1 | 3 2 1 2 | 3 11 | (-) 83 | -0.051068 | | 2 1 1 1 | 1 2 2 2 | 5 11 | (-) 85 | 0.036885 | | 2 1 1 1 | 3 2 2 2 | 7 11 | (-) 87 | -0.038529 | | 2 1 1 1 | 4 2 2 2 | 8 11 | (-) 88 | 0.041021 | | 2 1 1 1 | 4 4 1 2 | 4 13 | (-) 100 | 0.042779 | | 2 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | -0.061364 | | 2 1 1 1 | 3 4 2 2 | 7 13 | (-) 103 | 0.042481 | | 2 1 1 1 | 1 5 1 2 | 1 14 | (-) 105 | -0.037334 | | 2 1 1 1 | 2 5 1 2 | 2 14 | (-) 106 | 0.041676 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9861 Printed all single excitations greater than 0.198041 Printed all double excitations greater than 0.027922 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 11.1765 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2200 % Double Excitation Contribution (+/-): 0.0031 % / 1.7769 % ||T1||/||T2|| : 7.4282 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 | | 0.218455 | | 2 1 | 3 2 | 7 | | 0.964022 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | -0.027029 | | 2 1 1 1 | 2 6 2 2 | 6 15 | (-) 118 | 0.057174 | | 2 1 1 1 | 3 6 2 2 | 7 15 | (-) 119 | -0.068953 | | 2 1 1 1 | 1 7 1 2 | 1 16 | (-) 121 | 0.050540 | | 2 1 1 1 | 3 7 1 2 | 3 16 | (-) 123 | -0.040272 | | 2 1 1 1 | 4 7 1 2 | 4 16 | (-) 124 | 0.048359 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9962 Printed all single excitations greater than 0.198212 Printed all double excitations greater than 0.026684 ******************************************************************************* -------------------------- 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 0.1800620190 4.8997367807 2 0.2855749855 7.7708906507 3 0.4504293054 12.2568048878 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -7.743874890774265 @@ 3 2 -7.638361924296933 @@ 3 3 -7.473507604409425 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.8997 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.9110 % Double Excitation Contribution : 9.0890 % ||T1||/||T2|| : 3.1626 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 | | 0.864100 | | 3 1 | 2 2 | 6 | | -0.400180 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 2 1 2 | 2 11 | 82 | -0.108813 | | 3 1 1 1 | 3 2 1 2 | 3 11 | 83 | 0.151158 | | 3 1 1 1 | 1 2 2 2 | 5 11 | 85 | -0.112654 | | 3 1 1 1 | 3 2 2 2 | 7 11 | 87 | 0.100316 | | 3 1 1 1 | 4 2 2 2 | 8 11 | 88 | -0.112697 | | 3 1 1 1 | 4 4 1 2 | 4 13 | 100 | 0.060324 | | 3 1 1 1 | 1 4 2 2 | 5 13 | 101 | -0.069115 | | 3 1 1 1 | 3 4 2 2 | 7 13 | 103 | 0.065642 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9948 Printed all single excitations greater than 0.190695 Printed all double excitations greater than 0.060296 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.7709 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.8059 % Double Excitation Contribution : 8.1941 % ||T1||/||T2|| : 3.3472 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 | | 0.404538 | | 3 1 | 2 2 | 6 | | 0.868242 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 3 2 1 2 | 3 11 | 83 | 0.077998 | | 3 1 1 1 | 3 2 2 2 | 7 11 | 87 | 0.059117 | | 3 1 1 1 | 4 4 1 2 | 4 13 | 100 | -0.106836 | | 3 1 1 1 | 1 4 2 2 | 5 13 | 101 | 0.131062 | | 3 1 1 1 | 3 4 2 2 | 7 13 | 103 | -0.122638 | | 3 1 1 1 | 1 5 1 2 | 1 14 | 105 | 0.079699 | | 3 1 1 1 | 2 5 1 2 | 2 14 | 106 | -0.108270 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9944 Printed all single excitations greater than 0.191631 Printed all double excitations greater than 0.057251 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.2568 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.6652 % Double Excitation Contribution : 8.3348 % ||T1||/||T2|| : 3.3163 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 | | 0.955601 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 6 2 2 | 6 15 | 118 | -0.096118 | | 3 1 1 1 | 3 6 2 2 | 7 15 | 119 | 0.160220 | | 3 1 1 1 | 1 7 1 2 | 1 16 | 121 | -0.113007 | | 3 1 1 1 | 3 7 1 2 | 3 16 | 123 | 0.120482 | | 3 1 1 1 | 4 7 1 2 | 4 16 | 124 | -0.129812 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9961 Printed all single excitations greater than 0.191484 Printed all double excitations greater than 0.057740 ******************************************************************************* -------------------------- 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 0.1599852585 4.3534203363 2 0.2712533996 7.3811804761 3 0.4107288247 11.1764998560 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -7.763951651302031 @@ 3 2 -7.652683510128434 @@ 3 3 -7.513208085042723 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.3534 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4507 % Double Excitation Contribution (+/-): 0.0027 % / 1.5466 % ||T1||/||T2|| : 7.9717 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 5 | | 0.812619 | | 3 1 | 2 2 | 6 | | -0.539610 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 2 1 2 | 2 11 | (-) 82 | 0.042063 | | 3 1 1 1 | 3 2 1 2 | 3 11 | (-) 83 | -0.062274 | | 3 1 1 1 | 1 2 2 2 | 5 11 | (-) 85 | 0.044559 | | 3 1 1 1 | 3 2 2 2 | 7 11 | (-) 87 | -0.043250 | | 3 1 1 1 | 4 2 2 2 | 8 11 | (-) 88 | 0.047880 | | 3 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | 0.031928 | | 3 1 1 1 | 3 4 2 2 | 7 13 | (-) 103 | -0.024953 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9823 Printed all single excitations greater than 0.198445 Printed all double excitations greater than 0.024894 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.3812 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0509 % Double Excitation Contribution (+/-): 0.0023 % / 1.9467 % ||T1||/||T2|| : 7.0927 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 | | 0.552222 | | 3 1 | 2 2 | 6 | | 0.805399 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 2 1 2 | 2 11 | (-) 82 | 0.034692 | | 3 1 1 1 | 3 2 1 2 | 3 11 | (-) 83 | -0.051068 | | 3 1 1 1 | 1 2 2 2 | 5 11 | (-) 85 | 0.036885 | | 3 1 1 1 | 3 2 2 2 | 7 11 | (-) 87 | -0.038529 | | 3 1 1 1 | 4 2 2 2 | 8 11 | (-) 88 | 0.041021 | | 3 1 1 1 | 4 4 1 2 | 4 13 | (-) 100 | 0.042779 | | 3 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | -0.061364 | | 3 1 1 1 | 3 4 2 2 | 7 13 | (-) 103 | 0.042481 | | 3 1 1 1 | 1 5 1 2 | 1 14 | (-) 105 | -0.037334 | | 3 1 1 1 | 2 5 1 2 | 2 14 | (-) 106 | 0.041676 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9861 Printed all single excitations greater than 0.198041 Printed all double excitations greater than 0.027922 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 11.1765 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2200 % Double Excitation Contribution (+/-): 0.0031 % / 1.7769 % ||T1||/||T2|| : 7.4282 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 | | 0.218455 | | 3 1 | 3 2 | 7 | | 0.964022 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | -0.027029 | | 3 1 1 1 | 2 6 2 2 | 6 15 | (-) 118 | 0.057174 | | 3 1 1 1 | 3 6 2 2 | 7 15 | (-) 119 | -0.068953 | | 3 1 1 1 | 1 7 1 2 | 1 16 | (-) 121 | 0.050540 | | 3 1 1 1 | 3 7 1 2 | 3 16 | (-) 123 | -0.040272 | | 3 1 1 1 | 4 7 1 2 | 4 16 | (-) 124 | 0.048359 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9962 Printed all single excitations greater than 0.198212 Printed all double excitations greater than 0.026684 ******************************************************************************* -------------------------- 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 0.4323772603 11.7655837532 2 0.6023278220 16.3901737841 3 0.7082110551 19.2714031230 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -7.491559649496772 @@ 4 2 -7.321609087801577 @@ 4 3 -7.215725854644512 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.7656 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 88.9224 % Double Excitation Contribution : 11.0776 % ||T1||/||T2|| : 2.8332 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 | | 0.942985 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 2 2 | 6 5 | 38 | 0.075776 | | 3 2 1 1 | 1 2 2 2 | 5 6 | 45 | 0.075776 | | 3 2 1 1 | 2 2 2 2 | 6 6 | 46 | -0.100416 | | 3 2 1 1 | 3 2 2 2 | 7 6 | 47 | 0.068611 | | 3 2 1 1 | 2 3 2 2 | 6 7 | 54 | 0.068611 | | 4 1 1 1 | 1 5 2 2 | 2 14 | 92 | -0.104089 | | 4 1 1 1 | 1 6 1 2 | 1 15 | 93 | 0.146909 | | 4 1 1 1 | 1 7 1 2 | 1 16 | 95 | -0.115089 | | 4 1 1 1 | 1 8 1 2 | 1 17 | 97 | 0.096134 | | 4 1 1 1 | 1 8 2 2 | 2 17 | 98 | -0.111815 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9938 Printed all single excitations greater than 0.188597 Printed all double excitations greater than 0.066566 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.3902 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.6711 % Double Excitation Contribution : 98.3289 % ||T1||/||T2|| : 0.1304 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 | | -0.129263 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 2 2 | 5 5 | 37 | -0.463724 | | 3 2 1 1 | 2 1 2 2 | 6 5 | 38 | 0.461672 | | 3 2 1 1 | 3 1 2 2 | 7 5 | 39 | -0.212767 | | 3 2 1 1 | 1 2 2 2 | 5 6 | 45 | 0.461672 | | 3 2 1 1 | 2 2 2 2 | 6 6 | 46 | -0.356541 | | 3 2 1 1 | 1 3 2 2 | 5 7 | 53 | -0.212767 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9358 Printed all single excitations greater than 0.025854 Printed all double excitations greater than 0.198322 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.2714 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 | -0.643747 | | 3 2 1 1 | 3 1 2 2 | 7 5 | 39 | 0.277239 | | 3 2 1 1 | 1 2 2 2 | 5 6 | 45 | 0.643747 | | 3 2 1 1 | 1 3 2 2 | 5 7 | 53 | -0.277239 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9912 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 0.4337273080 11.8023204210 2 0.5819330880 15.8352048419 3 0.7131766571 19.4065240263 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -7.490209601753183 @@ 4 2 -7.342003821784238 @@ 4 3 -7.210760252664807 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.8023 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0429 % Double Excitation Contribution (+/-): 0.0026 % / 1.9546 % ||T1||/||T2|| : 7.0778 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 | | 0.990165 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 5 2 2 | 2 14 | (-) 92 | 0.055859 | | 4 1 1 1 | 1 6 1 2 | 1 15 | (-) 93 | -0.077893 | | 4 1 1 1 | 1 7 1 2 | 1 16 | (-) 95 | 0.059829 | | 4 1 1 1 | 1 8 1 2 | 1 17 | (-) 97 | -0.049556 | | 4 1 1 1 | 1 8 2 2 | 2 17 | (-) 98 | 0.059207 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9996 Printed all single excitations greater than 0.198033 Printed all double excitations greater than 0.027979 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.8352 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0000 % Double Excitation Contribution (+/-): 0.0071 % / 99.9929 % ||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 | 0.447812 | | 3 2 1 1 | 2 1 2 2 | 6 5 | (-) 38 | -0.463376 | | 3 2 1 1 | 3 1 2 2 | 7 5 | (-) 39 | 0.227666 | | 3 2 1 1 | 1 2 2 2 | 5 6 | (-) 45 | -0.463376 | | 3 2 1 1 | 2 2 2 2 | 6 6 | (-) 46 | 0.405537 | | 3 2 1 1 | 3 2 2 2 | 7 6 | (-) 47 | -0.205760 | | 3 2 1 1 | 1 3 2 2 | 5 7 | (-) 53 | 0.227667 | | 3 2 1 1 | 2 3 2 2 | 6 7 | (-) 54 | -0.205759 | +=============================================================================+ 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 : 19.4065 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.2320 % Double Excitation Contribution (+/-): 0.0029 % / 99.7651 % ||T1||/||T2|| : 0.0482 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 | | -0.048167 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 2 2 | 6 5 | (-) 38 | -0.642012 | | 3 2 1 1 | 3 1 2 2 | 7 5 | (-) 39 | 0.273946 | | 3 2 1 1 | 1 2 2 2 | 5 6 | (-) 45 | 0.642014 | | 3 2 1 1 | 1 3 2 2 | 5 7 | (-) 53 | -0.273941 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9883 Printed all single excitations greater than 0.009633 Printed all double excitations greater than 0.199768 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 : -7.9239369097778809 Iter. 1: Coupled cluster CC3 energy : -7.9239742973313483 Iter. 2: Coupled cluster CC3 energy : -7.9239811136455067 Iter. 3: Coupled cluster CC3 energy : -7.9239832863871831 Iter. 4: Coupled cluster CC3 energy : -7.9239836218390254 Iter. 5: Coupled cluster CC3 energy : -7.9239835457067880 Iter. 6: Coupled cluster CC3 energy : -7.9239834475750346 Iter. 7: Coupled cluster CC3 energy : -7.9239834257846855 Iter. 8: Coupled cluster CC3 energy : -7.9239834290683362 CC3 energy converged to within 0.10D-07 is -7.923983429068 Final 2-norm of the CC vector function: 1.41819005D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -7.8840454141 Total RSTAR energy: -7.9239369098 Total CC3 energy: -7.9239834291 +--------------------------------------------+ ! 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= 0.279118 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1394627682 3.7949749684 2 0.2454795103 6.6798372696 3 0.2791130328 7.5950519747 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -7.784520660872221 @@ 1 2 -7.678503918800383 @@ 1 3 -7.644870396226151 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.7950 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.7055 % Double Excitation Contribution : 8.2945 % ||T1||/||T2|| : 3.3251 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 | | 0.889964 | | 1 1 | 3 2 | 12 | | -0.310815 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 2 | 10 10 | 55 | -0.102426 | | 1 1 1 1 | 2 1 2 2 | 11 10 | 65 | 0.161442 | | 1 1 1 1 | 4 1 2 2 | 13 10 | 88 | -0.120027 | | 1 1 1 1 | 6 1 2 2 | 15 10 | 115 | 0.088124 | | 1 1 1 1 | 7 1 2 2 | 16 10 | 130 | -0.107518 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9792 Printed all single excitations greater than 0.191526 Printed all double excitations greater than 0.057600 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.6798 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.4944 % Double Excitation Contribution : 7.5056 % ||T1||/||T2|| : 3.5105 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 | | 0.937783 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 11 10 | 65 | -0.086016 | | 1 1 1 1 | 2 2 2 2 | 11 11 | 66 | 0.161466 | | 1 1 1 1 | 4 2 2 2 | 13 11 | 89 | -0.096287 | | 1 1 1 1 | 6 2 2 2 | 15 11 | 116 | 0.113706 | | 1 1 1 1 | 7 2 2 2 | 16 11 | 131 | -0.114373 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9738 Printed all single excitations greater than 0.192348 Printed all double excitations greater than 0.054793 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.5951 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.1187 % Double Excitation Contribution : 7.8813 % ||T1||/||T2|| : 3.4188 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 | | 0.333280 | | 1 1 | 3 2 | 12 | | 0.886024 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 2 2 | 12 10 | 76 | -0.099364 | | 1 1 1 1 | 3 2 2 2 | 12 11 | 77 | 0.144492 | | 1 1 1 1 | 4 3 2 2 | 13 12 | 90 | -0.116047 | | 1 1 1 1 | 6 3 2 2 | 15 12 | 117 | 0.091803 | | 1 1 1 1 | 7 3 2 2 | 16 12 | 132 | -0.109332 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9802 Printed all single excitations greater than 0.191957 Printed all double excitations greater than 0.056147 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= 0.279113 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.139463 3.794975 2 0.245480 6.679837 3 0.279113 7.595052 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 -7.644870396199082 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.7950 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.7055 % Double Excitation Contribution : 8.2945 % ||T1||/||T2|| : 3.3251 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 | | 0.889964 | | 1 1 | 3 2 | 12 | | -0.310815 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 2 | 10 10 | 55 | -0.102426 | | 1 1 1 1 | 2 1 2 2 | 11 10 | 65 | 0.161442 | | 1 1 1 1 | 4 1 2 2 | 13 10 | 88 | -0.120027 | | 1 1 1 1 | 6 1 2 2 | 15 10 | 115 | 0.088124 | | 1 1 1 1 | 7 1 2 2 | 16 10 | 130 | -0.107518 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9792 Printed all single excitations greater than 0.191526 Printed all double excitations greater than 0.057600 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.6798 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.4944 % Double Excitation Contribution : 7.5056 % ||T1||/||T2|| : 3.5105 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 | | 0.937783 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 11 10 | 65 | -0.086016 | | 1 1 1 1 | 2 2 2 2 | 11 11 | 66 | 0.161466 | | 1 1 1 1 | 4 2 2 2 | 13 11 | 89 | -0.096287 | | 1 1 1 1 | 6 2 2 2 | 15 11 | 116 | 0.113706 | | 1 1 1 1 | 7 2 2 2 | 16 11 | 131 | -0.114373 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9738 Printed all single excitations greater than 0.192348 Printed all double excitations greater than 0.054793 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.5951 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.1187 % Double Excitation Contribution : 7.8813 % ||T1||/||T2|| : 3.4188 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 | | 0.333280 | | 1 1 | 3 2 | 12 | | 0.886024 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 2 2 | 12 10 | 76 | -0.099364 | | 1 1 1 1 | 3 2 2 2 | 12 11 | 77 | 0.144492 | | 1 1 1 1 | 4 3 2 2 | 13 12 | 90 | -0.116047 | | 1 1 1 1 | 6 3 2 2 | 15 12 | 117 | 0.091803 | | 1 1 1 1 | 7 3 2 2 | 16 12 | 132 | -0.109332 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9802 Printed all single excitations greater than 0.191957 Printed all double excitations greater than 0.056147 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= 0.245480 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.139463 3.794991 2 0.245479 6.679829 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 -7.678504213559846 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.7950 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.7055 % Double Excitation Contribution : 8.2945 % ||T1||/||T2|| : 3.3251 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 | | 0.889965 | | 1 1 | 3 2 | 12 | | -0.310816 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 2 | 10 10 | 55 | -0.102426 | | 1 1 1 1 | 2 1 2 2 | 11 10 | 65 | 0.161441 | | 1 1 1 1 | 4 1 2 2 | 13 10 | 88 | -0.120027 | | 1 1 1 1 | 6 1 2 2 | 15 10 | 115 | 0.088124 | | 1 1 1 1 | 7 1 2 2 | 16 10 | 130 | -0.107519 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9793 Printed all single excitations greater than 0.191526 Printed all double excitations greater than 0.057600 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.6798 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.4944 % Double Excitation Contribution : 7.5056 % ||T1||/||T2|| : 3.5105 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 | | 0.937784 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 11 10 | 65 | -0.086016 | | 1 1 1 1 | 2 2 2 2 | 11 11 | 66 | 0.161466 | | 1 1 1 1 | 4 2 2 2 | 13 11 | 89 | -0.096287 | | 1 1 1 1 | 6 2 2 2 | 15 11 | 116 | 0.113706 | | 1 1 1 1 | 7 2 2 2 | 16 11 | 131 | -0.114373 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9738 Printed all single excitations greater than 0.192348 Printed all double excitations greater than 0.054793 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.139463 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.139465 3.795042 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 -7.784518211073727 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.7950 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.7055 % Double Excitation Contribution : 8.2945 % ||T1||/||T2|| : 3.3251 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 | | 0.889965 | | 1 1 | 3 2 | 12 | | -0.310816 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 2 | 10 10 | 55 | -0.102426 | | 1 1 1 1 | 2 1 2 2 | 11 10 | 65 | 0.161441 | | 1 1 1 1 | 4 1 2 2 | 13 10 | 88 | -0.120027 | | 1 1 1 1 | 6 1 2 2 | 15 10 | 115 | 0.088124 | | 1 1 1 1 | 7 1 2 2 | 16 10 | 130 | -0.107519 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9793 Printed all single excitations greater than 0.191526 Printed all double excitations greater than 0.057600 -------------------------- 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= 0.278300 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1266885799 3.4473716236 2 0.2214260973 6.0253106068 3 0.2782994443 7.5729131053 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -7.797294849134243 @@ 1 2 -7.702557331802414 @@ 1 3 -7.645683984730259 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.4474 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7918 % Double Excitation Contribution (+/-): 0.0047 % / 1.2035 % ||T1||/||T2|| : 9.0427 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 | | 0.882788 | | 1 1 | 2 2 | 11 | | -0.318451 | | 1 1 | 3 2 | 12 | | -0.287363 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 11 10 | (-) 65 | 0.053328 | | 1 1 1 1 | 4 1 2 2 | 13 10 | (-) 88 | -0.049572 | | 1 1 1 1 | 6 1 2 2 | 15 10 | (-) 115 | 0.044694 | | 1 1 1 1 | 7 1 2 2 | 16 10 | (-) 130 | -0.049789 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9864 Printed all single excitations greater than 0.198788 Printed all double excitations greater than 0.021983 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.0253 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4238 % Double Excitation Contribution (+/-): 0.0022 % / 1.5740 % ||T1||/||T2|| : 7.9020 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 | | 0.251419 | | 1 1 | 2 2 | 11 | | 0.915179 | | 1 1 | 3 2 | 12 | | -0.235141 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 11 10 | (-) 65 | 0.073935 | | 1 1 1 1 | 4 2 2 2 | 13 11 | (-) 89 | -0.044424 | | 1 1 1 1 | 6 2 2 2 | 15 11 | (-) 116 | 0.049242 | | 1 1 1 1 | 7 2 2 2 | 16 11 | (-) 131 | -0.053585 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9843 Printed all single excitations greater than 0.198418 Printed all double excitations greater than 0.025110 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.5729 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8877 % Double Excitation Contribution (+/-): 0.0040 % / 2.1082 % ||T1||/||T2|| : 6.8076 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 | | 0.351087 | | 1 1 | 3 2 | 12 | | 0.910040 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 11 10 | (-) 65 | 0.041563 | | 1 1 1 1 | 3 1 2 2 | 12 10 | (-) 76 | 0.054056 | | 1 1 1 1 | 3 2 2 2 | 12 11 | (-) 77 | -0.072215 | | 1 1 1 1 | 4 3 2 2 | 13 12 | (-) 90 | -0.057578 | | 1 1 1 1 | 6 3 2 2 | 15 12 | (-) 117 | 0.048017 | | 1 1 1 1 | 7 3 2 2 | 16 12 | (-) 132 | -0.054755 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9848 Printed all single excitations greater than 0.197876 Printed all double excitations greater than 0.029067 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= 0.278299 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.126689 3.447372 2 0.221426 6.025311 3 0.278299 7.572913 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 -7.645683984735288 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.4474 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7918 % Double Excitation Contribution (+/-): 0.0047 % / 1.2035 % ||T1||/||T2|| : 9.0427 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 | | 0.882788 | | 1 1 | 2 2 | 11 | | -0.318451 | | 1 1 | 3 2 | 12 | | -0.287363 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 11 10 | (-) 65 | 0.053328 | | 1 1 1 1 | 4 1 2 2 | 13 10 | (-) 88 | -0.049572 | | 1 1 1 1 | 6 1 2 2 | 15 10 | (-) 115 | 0.044694 | | 1 1 1 1 | 7 1 2 2 | 16 10 | (-) 130 | -0.049789 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9864 Printed all single excitations greater than 0.198788 Printed all double excitations greater than 0.021983 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.0253 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4238 % Double Excitation Contribution (+/-): 0.0022 % / 1.5740 % ||T1||/||T2|| : 7.9020 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 | | 0.251419 | | 1 1 | 2 2 | 11 | | 0.915179 | | 1 1 | 3 2 | 12 | | -0.235141 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 11 10 | (-) 65 | 0.073935 | | 1 1 1 1 | 4 2 2 2 | 13 11 | (-) 89 | -0.044424 | | 1 1 1 1 | 6 2 2 2 | 15 11 | (-) 116 | 0.049242 | | 1 1 1 1 | 7 2 2 2 | 16 11 | (-) 131 | -0.053585 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9843 Printed all single excitations greater than 0.198418 Printed all double excitations greater than 0.025110 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.5729 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8877 % Double Excitation Contribution (+/-): 0.0040 % / 2.1082 % ||T1||/||T2|| : 6.8076 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 | | 0.351087 | | 1 1 | 3 2 | 12 | | 0.910040 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 11 10 | (-) 65 | 0.041563 | | 1 1 1 1 | 3 1 2 2 | 12 10 | (-) 76 | 0.054056 | | 1 1 1 1 | 3 2 2 2 | 12 11 | (-) 77 | -0.072215 | | 1 1 1 1 | 4 3 2 2 | 13 12 | (-) 90 | -0.057578 | | 1 1 1 1 | 6 3 2 2 | 15 12 | (-) 117 | 0.048017 | | 1 1 1 1 | 7 3 2 2 | 16 12 | (-) 132 | -0.054755 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9848 Printed all single excitations greater than 0.197876 Printed all double excitations greater than 0.029067 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= 0.221426 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.126687 3.447320 2 0.221425 6.025269 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 -7.702558876286118 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.4473 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7918 % Double Excitation Contribution (+/-): 0.0047 % / 1.2035 % ||T1||/||T2|| : 9.0427 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 | | 0.882789 | | 1 1 | 2 2 | 11 | | -0.318448 | | 1 1 | 3 2 | 12 | | -0.287364 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 11 10 | (-) 65 | 0.053329 | | 1 1 1 1 | 4 1 2 2 | 13 10 | (-) 88 | -0.049572 | | 1 1 1 1 | 6 1 2 2 | 15 10 | (-) 115 | 0.044694 | | 1 1 1 1 | 7 1 2 2 | 16 10 | (-) 130 | -0.049789 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9864 Printed all single excitations greater than 0.198788 Printed all double excitations greater than 0.021983 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.0253 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4238 % Double Excitation Contribution (+/-): 0.0022 % / 1.5740 % ||T1||/||T2|| : 7.9021 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 | | 0.251413 | | 1 1 | 2 2 | 11 | | 0.915180 | | 1 1 | 3 2 | 12 | | -0.235139 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 11 10 | (-) 65 | 0.073935 | | 1 1 1 1 | 4 2 2 2 | 13 11 | (-) 89 | -0.044424 | | 1 1 1 1 | 6 2 2 2 | 15 11 | (-) 116 | 0.049242 | | 1 1 1 1 | 7 2 2 2 | 16 11 | (-) 131 | -0.053585 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9843 Printed all single excitations greater than 0.198418 Printed all double excitations greater than 0.025110 Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.126687 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.126684 3.447238 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 -7.797299754234745 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.4472 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7918 % Double Excitation Contribution (+/-): 0.0047 % / 1.2035 % ||T1||/||T2|| : 9.0427 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 | | 0.882789 | | 1 1 | 2 2 | 11 | | -0.318448 | | 1 1 | 3 2 | 12 | | -0.287364 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 11 10 | (-) 65 | 0.053329 | | 1 1 1 1 | 4 1 2 2 | 13 10 | (-) 88 | -0.049572 | | 1 1 1 1 | 6 1 2 2 | 15 10 | (-) 115 | 0.044694 | | 1 1 1 1 | 7 1 2 2 | 16 10 | (-) 130 | -0.049789 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9864 Printed all single excitations greater than 0.198788 Printed all double excitations greater than 0.021983 ******************************************************************************* -------------------------- 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= 0.450429 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1800112304 4.8983547531 2 0.2855218674 7.7694452334 3 0.4504272533 12.2567490480 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -7.743972198645519 @@ 2 2 -7.638461561695572 @@ 2 3 -7.473556175775783 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.8984 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.8285 % Double Excitation Contribution : 9.1715 % ||T1||/||T2|| : 3.1470 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 | | 0.863389 | | 2 1 | 2 2 | 6 | | -0.400674 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 2 1 2 | 2 11 | 82 | -0.109598 | | 2 1 1 1 | 3 2 1 2 | 3 11 | 83 | 0.151953 | | 2 1 1 1 | 1 2 2 2 | 5 11 | 85 | -0.113170 | | 2 1 1 1 | 3 2 2 2 | 7 11 | 87 | 0.100441 | | 2 1 1 1 | 4 2 2 2 | 8 11 | 88 | -0.112833 | | 2 1 1 1 | 4 4 1 2 | 4 13 | 100 | 0.060866 | | 2 1 1 1 | 1 4 2 2 | 5 13 | 101 | -0.069656 | | 2 1 1 1 | 3 4 2 2 | 7 13 | 103 | 0.065987 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9948 Printed all single excitations greater than 0.190608 Printed all double excitations greater than 0.060569 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.7694 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.7334 % Double Excitation Contribution : 8.2666 % ||T1||/||T2|| : 3.3312 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 | | 0.405146 | | 2 1 | 2 2 | 6 | | 0.867539 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 2 1 2 | 3 11 | 83 | 0.078552 | | 2 1 1 1 | 3 2 2 2 | 7 11 | 87 | 0.059363 | | 2 1 1 1 | 4 4 1 2 | 4 13 | 100 | -0.107635 | | 2 1 1 1 | 1 4 2 2 | 5 13 | 101 | 0.131737 | | 2 1 1 1 | 3 4 2 2 | 7 13 | 103 | -0.123120 | | 2 1 1 1 | 1 5 1 2 | 1 14 | 105 | 0.079775 | | 2 1 1 1 | 2 5 1 2 | 2 14 | 106 | -0.108366 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9943 Printed all single excitations greater than 0.191555 Printed all double excitations greater than 0.057504 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.2567 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.5903 % Double Excitation Contribution : 8.4097 % ||T1||/||T2|| : 3.3002 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 | | 0.955213 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 6 2 2 | 6 15 | 118 | -0.096826 | | 2 1 1 1 | 3 6 2 2 | 7 15 | 119 | 0.161199 | | 2 1 1 1 | 1 7 1 2 | 1 16 | 121 | -0.113603 | | 2 1 1 1 | 3 7 1 2 | 3 16 | 123 | 0.120710 | | 2 1 1 1 | 4 7 1 2 | 4 16 | 124 | -0.129997 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9961 Printed all single excitations greater than 0.191406 Printed all double excitations greater than 0.057999 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= 0.450427 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.180011 4.898355 2 0.285522 7.769445 3 0.450427 12.256749 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 -7.473556175763573 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.8984 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.8285 % Double Excitation Contribution : 9.1715 % ||T1||/||T2|| : 3.1470 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 | | 0.863389 | | 2 1 | 2 2 | 6 | | -0.400674 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 2 1 2 | 2 11 | 82 | -0.109598 | | 2 1 1 1 | 3 2 1 2 | 3 11 | 83 | 0.151953 | | 2 1 1 1 | 1 2 2 2 | 5 11 | 85 | -0.113170 | | 2 1 1 1 | 3 2 2 2 | 7 11 | 87 | 0.100441 | | 2 1 1 1 | 4 2 2 2 | 8 11 | 88 | -0.112833 | | 2 1 1 1 | 4 4 1 2 | 4 13 | 100 | 0.060866 | | 2 1 1 1 | 1 4 2 2 | 5 13 | 101 | -0.069656 | | 2 1 1 1 | 3 4 2 2 | 7 13 | 103 | 0.065987 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9948 Printed all single excitations greater than 0.190608 Printed all double excitations greater than 0.060569 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.7694 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.7334 % Double Excitation Contribution : 8.2666 % ||T1||/||T2|| : 3.3312 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 | | 0.405146 | | 2 1 | 2 2 | 6 | | 0.867539 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 2 1 2 | 3 11 | 83 | 0.078552 | | 2 1 1 1 | 3 2 2 2 | 7 11 | 87 | 0.059363 | | 2 1 1 1 | 4 4 1 2 | 4 13 | 100 | -0.107635 | | 2 1 1 1 | 1 4 2 2 | 5 13 | 101 | 0.131737 | | 2 1 1 1 | 3 4 2 2 | 7 13 | 103 | -0.123120 | | 2 1 1 1 | 1 5 1 2 | 1 14 | 105 | 0.079775 | | 2 1 1 1 | 2 5 1 2 | 2 14 | 106 | -0.108366 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9943 Printed all single excitations greater than 0.191555 Printed all double excitations greater than 0.057504 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.2567 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.5903 % Double Excitation Contribution : 8.4097 % ||T1||/||T2|| : 3.3002 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 | | 0.955213 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 6 2 2 | 6 15 | 118 | -0.096826 | | 2 1 1 1 | 3 6 2 2 | 7 15 | 119 | 0.161199 | | 2 1 1 1 | 1 7 1 2 | 1 16 | 121 | -0.113603 | | 2 1 1 1 | 3 7 1 2 | 3 16 | 123 | 0.120710 | | 2 1 1 1 | 4 7 1 2 | 4 16 | 124 | -0.129997 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9961 Printed all single excitations greater than 0.191406 Printed all double excitations greater than 0.057999 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= 0.285522 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.180014 4.898427 2 0.285524 7.769512 Converged root to diff. -0.000002 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -7.638459122022961 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.8984 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.8285 % Double Excitation Contribution : 9.1715 % ||T1||/||T2|| : 3.1470 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 | | 0.863398 | | 2 1 | 2 2 | 6 | | -0.400655 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 2 1 2 | 2 11 | 82 | -0.109599 | | 2 1 1 1 | 3 2 1 2 | 3 11 | 83 | 0.151955 | | 2 1 1 1 | 1 2 2 2 | 5 11 | 85 | -0.113171 | | 2 1 1 1 | 3 2 2 2 | 7 11 | 87 | 0.100442 | | 2 1 1 1 | 4 2 2 2 | 8 11 | 88 | -0.112834 | | 2 1 1 1 | 4 4 1 2 | 4 13 | 100 | 0.060863 | | 2 1 1 1 | 1 4 2 2 | 5 13 | 101 | -0.069654 | | 2 1 1 1 | 3 4 2 2 | 7 13 | 103 | 0.065984 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9948 Printed all single excitations greater than 0.190608 Printed all double excitations greater than 0.060569 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.7695 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.7334 % Double Excitation Contribution : 8.2666 % ||T1||/||T2|| : 3.3312 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 | | 0.405126 | | 2 1 | 2 2 | 6 | | 0.867548 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 2 1 2 | 3 11 | 83 | 0.078549 | | 2 1 1 1 | 3 2 2 2 | 7 11 | 87 | 0.059361 | | 2 1 1 1 | 4 4 1 2 | 4 13 | 100 | -0.107637 | | 2 1 1 1 | 1 4 2 2 | 5 13 | 101 | 0.131739 | | 2 1 1 1 | 3 4 2 2 | 7 13 | 103 | -0.123122 | | 2 1 1 1 | 1 5 1 2 | 1 14 | 105 | 0.079775 | | 2 1 1 1 | 2 5 1 2 | 2 14 | 106 | -0.108367 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9943 Printed all single excitations greater than 0.191555 Printed all double excitations greater than 0.057504 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.180014 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.180015 4.898464 Converged root to diff. -0.000001 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 1 -7.743968192057944 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.8985 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.8328 % Double Excitation Contribution : 9.1672 % ||T1||/||T2|| : 3.1478 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 | | 0.863423 | | 2 1 | 2 2 | 6 | | -0.400657 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 2 1 2 | 2 11 | 82 | -0.109548 | | 2 1 1 1 | 3 2 1 2 | 3 11 | 83 | 0.151903 | | 2 1 1 1 | 1 2 2 2 | 5 11 | 85 | -0.113142 | | 2 1 1 1 | 3 2 2 2 | 7 11 | 87 | 0.100434 | | 2 1 1 1 | 4 2 2 2 | 8 11 | 88 | -0.112833 | | 2 1 1 1 | 4 4 1 2 | 4 13 | 100 | 0.060844 | | 2 1 1 1 | 1 4 2 2 | 5 13 | 101 | -0.069634 | | 2 1 1 1 | 3 4 2 2 | 7 13 | 103 | 0.065971 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9948 Printed all single excitations greater than 0.190613 Printed all double excitations greater than 0.060555 ******************************************************************************* -------------------------- 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= 0.410729 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1599930085 4.3536312239 2 0.2712578170 7.3813006771 3 0.4107254773 11.1764087674 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -7.763990420617706 @@ 2 2 -7.652725612112663 @@ 2 3 -7.513257951776549 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.3536 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4354 % Double Excitation Contribution (+/-): 0.0028 % / 1.5619 % ||T1||/||T2|| : 7.9317 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 | | 0.812288 | | 2 1 | 2 2 | 6 | | -0.539954 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 2 1 2 | 2 11 | (-) 82 | 0.042399 | | 2 1 1 1 | 3 2 1 2 | 3 11 | (-) 83 | -0.062633 | | 2 1 1 1 | 1 2 2 2 | 5 11 | (-) 85 | 0.044796 | | 2 1 1 1 | 3 2 2 2 | 7 11 | (-) 87 | -0.043332 | | 2 1 1 1 | 4 2 2 2 | 8 11 | (-) 88 | 0.047948 | | 2 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | 0.032179 | | 2 1 1 1 | 3 4 2 2 | 7 13 | (-) 103 | -0.025126 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9823 Printed all single excitations greater than 0.198429 Printed all double excitations greater than 0.025017 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.3813 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0327 % Double Excitation Contribution (+/-): 0.0024 % / 1.9648 % ||T1||/||T2|| : 7.0591 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 | | 0.552449 | | 2 1 | 2 2 | 6 | | 0.805155 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 2 1 2 | 2 11 | (-) 82 | 0.034998 | | 2 1 1 1 | 3 2 1 2 | 3 11 | (-) 83 | -0.051405 | | 2 1 1 1 | 1 2 2 2 | 5 11 | (-) 85 | 0.037101 | | 2 1 1 1 | 3 2 2 2 | 7 11 | (-) 87 | -0.038629 | | 2 1 1 1 | 4 2 2 2 | 8 11 | (-) 88 | 0.041100 | | 2 1 1 1 | 4 4 1 2 | 4 13 | (-) 100 | 0.043081 | | 2 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | -0.061681 | | 2 1 1 1 | 3 4 2 2 | 7 13 | (-) 103 | 0.042693 | | 2 1 1 1 | 1 5 1 2 | 1 14 | (-) 105 | -0.037381 | | 2 1 1 1 | 2 5 1 2 | 2 14 | (-) 106 | 0.041736 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9862 Printed all single excitations greater than 0.198023 Printed all double excitations greater than 0.028052 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 11.1764 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.1985 % Double Excitation Contribution (+/-): 0.0033 % / 1.7983 % ||T1||/||T2|| : 7.3829 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 | | 0.218201 | | 2 1 | 3 2 | 7 | | 0.963976 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | -0.027413 | | 2 1 1 1 | 2 6 2 2 | 6 15 | (-) 118 | 0.057659 | | 2 1 1 1 | 3 6 2 2 | 7 15 | (-) 119 | -0.069356 | | 2 1 1 1 | 1 7 1 2 | 1 16 | (-) 121 | 0.050809 | | 2 1 1 1 | 3 7 1 2 | 3 16 | (-) 123 | -0.040345 | | 2 1 1 1 | 4 7 1 2 | 4 16 | (-) 124 | 0.048459 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9961 Printed all single excitations greater than 0.198190 Printed all double excitations greater than 0.026844 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= 0.410725 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.159993 4.353631 2 0.271258 7.381301 3 0.410725 11.176409 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 -7.513257951862944 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.3536 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4354 % Double Excitation Contribution (+/-): 0.0028 % / 1.5619 % ||T1||/||T2|| : 7.9317 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 | | 0.812288 | | 2 1 | 2 2 | 6 | | -0.539954 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 2 1 2 | 2 11 | (-) 82 | 0.042399 | | 2 1 1 1 | 3 2 1 2 | 3 11 | (-) 83 | -0.062633 | | 2 1 1 1 | 1 2 2 2 | 5 11 | (-) 85 | 0.044796 | | 2 1 1 1 | 3 2 2 2 | 7 11 | (-) 87 | -0.043332 | | 2 1 1 1 | 4 2 2 2 | 8 11 | (-) 88 | 0.047948 | | 2 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | 0.032179 | | 2 1 1 1 | 3 4 2 2 | 7 13 | (-) 103 | -0.025126 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9823 Printed all single excitations greater than 0.198429 Printed all double excitations greater than 0.025017 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.3813 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0327 % Double Excitation Contribution (+/-): 0.0024 % / 1.9648 % ||T1||/||T2|| : 7.0591 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 | | 0.552449 | | 2 1 | 2 2 | 6 | | 0.805155 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 2 1 2 | 2 11 | (-) 82 | 0.034998 | | 2 1 1 1 | 3 2 1 2 | 3 11 | (-) 83 | -0.051405 | | 2 1 1 1 | 1 2 2 2 | 5 11 | (-) 85 | 0.037101 | | 2 1 1 1 | 3 2 2 2 | 7 11 | (-) 87 | -0.038629 | | 2 1 1 1 | 4 2 2 2 | 8 11 | (-) 88 | 0.041100 | | 2 1 1 1 | 4 4 1 2 | 4 13 | (-) 100 | 0.043081 | | 2 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | -0.061681 | | 2 1 1 1 | 3 4 2 2 | 7 13 | (-) 103 | 0.042693 | | 2 1 1 1 | 1 5 1 2 | 1 14 | (-) 105 | -0.037381 | | 2 1 1 1 | 2 5 1 2 | 2 14 | (-) 106 | 0.041736 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9862 Printed all single excitations greater than 0.198023 Printed all double excitations greater than 0.028052 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 11.1764 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.1985 % Double Excitation Contribution (+/-): 0.0033 % / 1.7983 % ||T1||/||T2|| : 7.3829 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 | | 0.218201 | | 2 1 | 3 2 | 7 | | 0.963976 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | -0.027413 | | 2 1 1 1 | 2 6 2 2 | 6 15 | (-) 118 | 0.057659 | | 2 1 1 1 | 3 6 2 2 | 7 15 | (-) 119 | -0.069356 | | 2 1 1 1 | 1 7 1 2 | 1 16 | (-) 121 | 0.050809 | | 2 1 1 1 | 3 7 1 2 | 3 16 | (-) 123 | -0.040345 | | 2 1 1 1 | 4 7 1 2 | 4 16 | (-) 124 | 0.048459 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9961 Printed all single excitations greater than 0.198190 Printed all double excitations greater than 0.026844 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= 0.271258 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.159990 4.353549 2 0.271254 7.381208 Converged root to diff. 0.000003 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -7.652729027824310 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.3535 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4353 % Double Excitation Contribution (+/-): 0.0028 % / 1.5619 % ||T1||/||T2|| : 7.9317 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 | | 0.812298 | | 2 1 | 2 2 | 6 | | -0.539941 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 2 1 2 | 2 11 | (-) 82 | 0.042400 | | 2 1 1 1 | 3 2 1 2 | 3 11 | (-) 83 | -0.062634 | | 2 1 1 1 | 1 2 2 2 | 5 11 | (-) 85 | 0.044797 | | 2 1 1 1 | 3 2 2 2 | 7 11 | (-) 87 | -0.043332 | | 2 1 1 1 | 4 2 2 2 | 8 11 | (-) 88 | 0.047949 | | 2 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | 0.032178 | | 2 1 1 1 | 3 4 2 2 | 7 13 | (-) 103 | -0.025125 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9823 Printed all single excitations greater than 0.198429 Printed all double excitations greater than 0.025017 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.3812 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0327 % Double Excitation Contribution (+/-): 0.0024 % / 1.9648 % ||T1||/||T2|| : 7.0592 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 | | 0.552435 | | 2 1 | 2 2 | 6 | | 0.805164 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 2 1 2 | 2 11 | (-) 82 | 0.034997 | | 2 1 1 1 | 3 2 1 2 | 3 11 | (-) 83 | -0.051403 | | 2 1 1 1 | 1 2 2 2 | 5 11 | (-) 85 | 0.037100 | | 2 1 1 1 | 3 2 2 2 | 7 11 | (-) 87 | -0.038629 | | 2 1 1 1 | 4 2 2 2 | 8 11 | (-) 88 | 0.041099 | | 2 1 1 1 | 4 4 1 2 | 4 13 | (-) 100 | 0.043081 | | 2 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | -0.061682 | | 2 1 1 1 | 3 4 2 2 | 7 13 | (-) 103 | 0.042694 | | 2 1 1 1 | 1 5 1 2 | 1 14 | (-) 105 | -0.037382 | | 2 1 1 1 | 2 5 1 2 | 2 14 | (-) 106 | 0.041737 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9862 Printed all single excitations greater than 0.198023 Printed all double excitations greater than 0.028052 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.159990 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.159989 4.353535 Converged root to diff. 0.000001 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 1 -7.763993961876224 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.3535 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4356 % Double Excitation Contribution (+/-): 0.0028 % / 1.5616 % ||T1||/||T2|| : 7.9324 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 | | 0.812302 | | 2 1 | 2 2 | 6 | | -0.539939 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 2 1 2 | 2 11 | (-) 82 | 0.042389 | | 2 1 1 1 | 3 2 1 2 | 3 11 | (-) 83 | -0.062618 | | 2 1 1 1 | 1 2 2 2 | 5 11 | (-) 85 | 0.044792 | | 2 1 1 1 | 3 2 2 2 | 7 11 | (-) 87 | -0.043332 | | 2 1 1 1 | 4 2 2 2 | 8 11 | (-) 88 | 0.047960 | | 2 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | 0.032174 | | 2 1 1 1 | 3 4 2 2 | 7 13 | (-) 103 | -0.025124 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9823 Printed all single excitations greater than 0.198429 Printed all double excitations greater than 0.025015 ******************************************************************************* -------------------------- 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= 0.450429 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1800112304 4.8983547531 2 0.2855218674 7.7694452334 3 0.4504272533 12.2567490480 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -7.743972198645518 @@ 3 2 -7.638461561695573 @@ 3 3 -7.473556175775784 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.8984 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.8285 % Double Excitation Contribution : 9.1715 % ||T1||/||T2|| : 3.1470 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 | | 0.863389 | | 3 1 | 2 2 | 6 | | -0.400674 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 2 1 2 | 2 11 | 82 | -0.109598 | | 3 1 1 1 | 3 2 1 2 | 3 11 | 83 | 0.151953 | | 3 1 1 1 | 1 2 2 2 | 5 11 | 85 | -0.113170 | | 3 1 1 1 | 3 2 2 2 | 7 11 | 87 | 0.100441 | | 3 1 1 1 | 4 2 2 2 | 8 11 | 88 | -0.112833 | | 3 1 1 1 | 4 4 1 2 | 4 13 | 100 | 0.060866 | | 3 1 1 1 | 1 4 2 2 | 5 13 | 101 | -0.069656 | | 3 1 1 1 | 3 4 2 2 | 7 13 | 103 | 0.065987 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9948 Printed all single excitations greater than 0.190608 Printed all double excitations greater than 0.060569 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.7694 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.7334 % Double Excitation Contribution : 8.2666 % ||T1||/||T2|| : 3.3312 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 | | 0.405146 | | 3 1 | 2 2 | 6 | | 0.867539 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 3 2 1 2 | 3 11 | 83 | 0.078552 | | 3 1 1 1 | 3 2 2 2 | 7 11 | 87 | 0.059363 | | 3 1 1 1 | 4 4 1 2 | 4 13 | 100 | -0.107635 | | 3 1 1 1 | 1 4 2 2 | 5 13 | 101 | 0.131737 | | 3 1 1 1 | 3 4 2 2 | 7 13 | 103 | -0.123120 | | 3 1 1 1 | 1 5 1 2 | 1 14 | 105 | 0.079775 | | 3 1 1 1 | 2 5 1 2 | 2 14 | 106 | -0.108366 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9943 Printed all single excitations greater than 0.191555 Printed all double excitations greater than 0.057504 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.2567 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.5903 % Double Excitation Contribution : 8.4097 % ||T1||/||T2|| : 3.3002 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 | | 0.955213 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 6 2 2 | 6 15 | 118 | -0.096826 | | 3 1 1 1 | 3 6 2 2 | 7 15 | 119 | 0.161199 | | 3 1 1 1 | 1 7 1 2 | 1 16 | 121 | -0.113603 | | 3 1 1 1 | 3 7 1 2 | 3 16 | 123 | 0.120710 | | 3 1 1 1 | 4 7 1 2 | 4 16 | 124 | -0.129997 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9961 Printed all single excitations greater than 0.191406 Printed all double excitations greater than 0.057999 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= 0.450427 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.180011 4.898355 2 0.285522 7.769445 3 0.450427 12.256749 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 -7.473556175763573 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.8984 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.8285 % Double Excitation Contribution : 9.1715 % ||T1||/||T2|| : 3.1470 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 | | 0.863389 | | 3 1 | 2 2 | 6 | | -0.400674 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 2 1 2 | 2 11 | 82 | -0.109598 | | 3 1 1 1 | 3 2 1 2 | 3 11 | 83 | 0.151953 | | 3 1 1 1 | 1 2 2 2 | 5 11 | 85 | -0.113170 | | 3 1 1 1 | 3 2 2 2 | 7 11 | 87 | 0.100441 | | 3 1 1 1 | 4 2 2 2 | 8 11 | 88 | -0.112833 | | 3 1 1 1 | 4 4 1 2 | 4 13 | 100 | 0.060866 | | 3 1 1 1 | 1 4 2 2 | 5 13 | 101 | -0.069656 | | 3 1 1 1 | 3 4 2 2 | 7 13 | 103 | 0.065987 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9948 Printed all single excitations greater than 0.190608 Printed all double excitations greater than 0.060569 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.7694 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.7334 % Double Excitation Contribution : 8.2666 % ||T1||/||T2|| : 3.3312 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 | | 0.405146 | | 3 1 | 2 2 | 6 | | 0.867539 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 3 2 1 2 | 3 11 | 83 | 0.078552 | | 3 1 1 1 | 3 2 2 2 | 7 11 | 87 | 0.059363 | | 3 1 1 1 | 4 4 1 2 | 4 13 | 100 | -0.107635 | | 3 1 1 1 | 1 4 2 2 | 5 13 | 101 | 0.131737 | | 3 1 1 1 | 3 4 2 2 | 7 13 | 103 | -0.123120 | | 3 1 1 1 | 1 5 1 2 | 1 14 | 105 | 0.079775 | | 3 1 1 1 | 2 5 1 2 | 2 14 | 106 | -0.108366 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9943 Printed all single excitations greater than 0.191555 Printed all double excitations greater than 0.057504 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.2567 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.5903 % Double Excitation Contribution : 8.4097 % ||T1||/||T2|| : 3.3002 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 | | 0.955213 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 6 2 2 | 6 15 | 118 | -0.096826 | | 3 1 1 1 | 3 6 2 2 | 7 15 | 119 | 0.161199 | | 3 1 1 1 | 1 7 1 2 | 1 16 | 121 | -0.113603 | | 3 1 1 1 | 3 7 1 2 | 3 16 | 123 | 0.120710 | | 3 1 1 1 | 4 7 1 2 | 4 16 | 124 | -0.129997 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9961 Printed all single excitations greater than 0.191406 Printed all double excitations greater than 0.057999 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= 0.285522 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.180014 4.898427 2 0.285524 7.769512 Converged root to diff. -0.000002 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -7.638459122022961 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.8984 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.8285 % Double Excitation Contribution : 9.1715 % ||T1||/||T2|| : 3.1470 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 | | 0.863398 | | 3 1 | 2 2 | 6 | | -0.400655 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 2 1 2 | 2 11 | 82 | -0.109599 | | 3 1 1 1 | 3 2 1 2 | 3 11 | 83 | 0.151955 | | 3 1 1 1 | 1 2 2 2 | 5 11 | 85 | -0.113171 | | 3 1 1 1 | 3 2 2 2 | 7 11 | 87 | 0.100442 | | 3 1 1 1 | 4 2 2 2 | 8 11 | 88 | -0.112834 | | 3 1 1 1 | 4 4 1 2 | 4 13 | 100 | 0.060863 | | 3 1 1 1 | 1 4 2 2 | 5 13 | 101 | -0.069654 | | 3 1 1 1 | 3 4 2 2 | 7 13 | 103 | 0.065984 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9948 Printed all single excitations greater than 0.190608 Printed all double excitations greater than 0.060569 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.7695 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.7334 % Double Excitation Contribution : 8.2666 % ||T1||/||T2|| : 3.3312 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 | | 0.405126 | | 3 1 | 2 2 | 6 | | 0.867548 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 3 2 1 2 | 3 11 | 83 | 0.078549 | | 3 1 1 1 | 3 2 2 2 | 7 11 | 87 | 0.059361 | | 3 1 1 1 | 4 4 1 2 | 4 13 | 100 | -0.107637 | | 3 1 1 1 | 1 4 2 2 | 5 13 | 101 | 0.131739 | | 3 1 1 1 | 3 4 2 2 | 7 13 | 103 | -0.123122 | | 3 1 1 1 | 1 5 1 2 | 1 14 | 105 | 0.079775 | | 3 1 1 1 | 2 5 1 2 | 2 14 | 106 | -0.108367 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9943 Printed all single excitations greater than 0.191555 Printed all double excitations greater than 0.057504 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.180014 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.180015 4.898464 Converged root to diff. -0.000001 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 1 -7.743968192057944 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.8985 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.8328 % Double Excitation Contribution : 9.1672 % ||T1||/||T2|| : 3.1478 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 | | 0.863423 | | 3 1 | 2 2 | 6 | | -0.400657 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 2 1 2 | 2 11 | 82 | -0.109548 | | 3 1 1 1 | 3 2 1 2 | 3 11 | 83 | 0.151903 | | 3 1 1 1 | 1 2 2 2 | 5 11 | 85 | -0.113142 | | 3 1 1 1 | 3 2 2 2 | 7 11 | 87 | 0.100434 | | 3 1 1 1 | 4 2 2 2 | 8 11 | 88 | -0.112833 | | 3 1 1 1 | 4 4 1 2 | 4 13 | 100 | 0.060844 | | 3 1 1 1 | 1 4 2 2 | 5 13 | 101 | -0.069634 | | 3 1 1 1 | 3 4 2 2 | 7 13 | 103 | 0.065971 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9948 Printed all single excitations greater than 0.190613 Printed all double excitations greater than 0.060555 ******************************************************************************* -------------------------- 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= 0.410729 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1599930085 4.3536312239 2 0.2712578170 7.3813006771 3 0.4107254773 11.1764087674 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -7.763990420617706 @@ 3 2 -7.652725612112664 @@ 3 3 -7.513257951776549 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.3536 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4354 % Double Excitation Contribution (+/-): 0.0028 % / 1.5619 % ||T1||/||T2|| : 7.9317 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 | | 0.812288 | | 3 1 | 2 2 | 6 | | -0.539954 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 2 1 2 | 2 11 | (-) 82 | 0.042399 | | 3 1 1 1 | 3 2 1 2 | 3 11 | (-) 83 | -0.062633 | | 3 1 1 1 | 1 2 2 2 | 5 11 | (-) 85 | 0.044796 | | 3 1 1 1 | 3 2 2 2 | 7 11 | (-) 87 | -0.043332 | | 3 1 1 1 | 4 2 2 2 | 8 11 | (-) 88 | 0.047948 | | 3 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | 0.032179 | | 3 1 1 1 | 3 4 2 2 | 7 13 | (-) 103 | -0.025126 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9823 Printed all single excitations greater than 0.198429 Printed all double excitations greater than 0.025017 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.3813 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0327 % Double Excitation Contribution (+/-): 0.0024 % / 1.9648 % ||T1||/||T2|| : 7.0591 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 | | 0.552449 | | 3 1 | 2 2 | 6 | | 0.805155 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 2 1 2 | 2 11 | (-) 82 | 0.034998 | | 3 1 1 1 | 3 2 1 2 | 3 11 | (-) 83 | -0.051405 | | 3 1 1 1 | 1 2 2 2 | 5 11 | (-) 85 | 0.037101 | | 3 1 1 1 | 3 2 2 2 | 7 11 | (-) 87 | -0.038629 | | 3 1 1 1 | 4 2 2 2 | 8 11 | (-) 88 | 0.041100 | | 3 1 1 1 | 4 4 1 2 | 4 13 | (-) 100 | 0.043081 | | 3 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | -0.061681 | | 3 1 1 1 | 3 4 2 2 | 7 13 | (-) 103 | 0.042693 | | 3 1 1 1 | 1 5 1 2 | 1 14 | (-) 105 | -0.037381 | | 3 1 1 1 | 2 5 1 2 | 2 14 | (-) 106 | 0.041736 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9862 Printed all single excitations greater than 0.198023 Printed all double excitations greater than 0.028052 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 11.1764 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.1985 % Double Excitation Contribution (+/-): 0.0033 % / 1.7983 % ||T1||/||T2|| : 7.3829 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 | | 0.218201 | | 3 1 | 3 2 | 7 | | 0.963976 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | -0.027413 | | 3 1 1 1 | 2 6 2 2 | 6 15 | (-) 118 | 0.057659 | | 3 1 1 1 | 3 6 2 2 | 7 15 | (-) 119 | -0.069356 | | 3 1 1 1 | 1 7 1 2 | 1 16 | (-) 121 | 0.050809 | | 3 1 1 1 | 3 7 1 2 | 3 16 | (-) 123 | -0.040345 | | 3 1 1 1 | 4 7 1 2 | 4 16 | (-) 124 | 0.048459 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9961 Printed all single excitations greater than 0.198190 Printed all double excitations greater than 0.026844 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= 0.410725 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.159993 4.353631 2 0.271258 7.381301 3 0.410725 11.176409 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 -7.513257951862944 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.3536 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4354 % Double Excitation Contribution (+/-): 0.0028 % / 1.5619 % ||T1||/||T2|| : 7.9317 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 | | 0.812288 | | 3 1 | 2 2 | 6 | | -0.539954 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 2 1 2 | 2 11 | (-) 82 | 0.042399 | | 3 1 1 1 | 3 2 1 2 | 3 11 | (-) 83 | -0.062633 | | 3 1 1 1 | 1 2 2 2 | 5 11 | (-) 85 | 0.044796 | | 3 1 1 1 | 3 2 2 2 | 7 11 | (-) 87 | -0.043332 | | 3 1 1 1 | 4 2 2 2 | 8 11 | (-) 88 | 0.047948 | | 3 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | 0.032179 | | 3 1 1 1 | 3 4 2 2 | 7 13 | (-) 103 | -0.025126 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9823 Printed all single excitations greater than 0.198429 Printed all double excitations greater than 0.025017 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.3813 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0327 % Double Excitation Contribution (+/-): 0.0024 % / 1.9648 % ||T1||/||T2|| : 7.0591 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 | | 0.552449 | | 3 1 | 2 2 | 6 | | 0.805155 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 2 1 2 | 2 11 | (-) 82 | 0.034998 | | 3 1 1 1 | 3 2 1 2 | 3 11 | (-) 83 | -0.051405 | | 3 1 1 1 | 1 2 2 2 | 5 11 | (-) 85 | 0.037101 | | 3 1 1 1 | 3 2 2 2 | 7 11 | (-) 87 | -0.038629 | | 3 1 1 1 | 4 2 2 2 | 8 11 | (-) 88 | 0.041100 | | 3 1 1 1 | 4 4 1 2 | 4 13 | (-) 100 | 0.043081 | | 3 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | -0.061681 | | 3 1 1 1 | 3 4 2 2 | 7 13 | (-) 103 | 0.042693 | | 3 1 1 1 | 1 5 1 2 | 1 14 | (-) 105 | -0.037381 | | 3 1 1 1 | 2 5 1 2 | 2 14 | (-) 106 | 0.041736 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9862 Printed all single excitations greater than 0.198023 Printed all double excitations greater than 0.028052 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 11.1764 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.1985 % Double Excitation Contribution (+/-): 0.0033 % / 1.7983 % ||T1||/||T2|| : 7.3829 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 | | 0.218201 | | 3 1 | 3 2 | 7 | | 0.963976 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | -0.027413 | | 3 1 1 1 | 2 6 2 2 | 6 15 | (-) 118 | 0.057659 | | 3 1 1 1 | 3 6 2 2 | 7 15 | (-) 119 | -0.069356 | | 3 1 1 1 | 1 7 1 2 | 1 16 | (-) 121 | 0.050809 | | 3 1 1 1 | 3 7 1 2 | 3 16 | (-) 123 | -0.040345 | | 3 1 1 1 | 4 7 1 2 | 4 16 | (-) 124 | 0.048459 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9961 Printed all single excitations greater than 0.198190 Printed all double excitations greater than 0.026844 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= 0.271258 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.159990 4.353549 2 0.271254 7.381208 Converged root to diff. 0.000003 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -7.652729027824310 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.3535 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4353 % Double Excitation Contribution (+/-): 0.0028 % / 1.5619 % ||T1||/||T2|| : 7.9317 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 | | 0.812298 | | 3 1 | 2 2 | 6 | | -0.539941 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 2 1 2 | 2 11 | (-) 82 | 0.042400 | | 3 1 1 1 | 3 2 1 2 | 3 11 | (-) 83 | -0.062634 | | 3 1 1 1 | 1 2 2 2 | 5 11 | (-) 85 | 0.044797 | | 3 1 1 1 | 3 2 2 2 | 7 11 | (-) 87 | -0.043332 | | 3 1 1 1 | 4 2 2 2 | 8 11 | (-) 88 | 0.047949 | | 3 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | 0.032178 | | 3 1 1 1 | 3 4 2 2 | 7 13 | (-) 103 | -0.025125 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9823 Printed all single excitations greater than 0.198429 Printed all double excitations greater than 0.025017 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.3812 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0327 % Double Excitation Contribution (+/-): 0.0024 % / 1.9648 % ||T1||/||T2|| : 7.0592 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 | | 0.552435 | | 3 1 | 2 2 | 6 | | 0.805164 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 2 1 2 | 2 11 | (-) 82 | 0.034997 | | 3 1 1 1 | 3 2 1 2 | 3 11 | (-) 83 | -0.051403 | | 3 1 1 1 | 1 2 2 2 | 5 11 | (-) 85 | 0.037100 | | 3 1 1 1 | 3 2 2 2 | 7 11 | (-) 87 | -0.038629 | | 3 1 1 1 | 4 2 2 2 | 8 11 | (-) 88 | 0.041099 | | 3 1 1 1 | 4 4 1 2 | 4 13 | (-) 100 | 0.043081 | | 3 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | -0.061682 | | 3 1 1 1 | 3 4 2 2 | 7 13 | (-) 103 | 0.042694 | | 3 1 1 1 | 1 5 1 2 | 1 14 | (-) 105 | -0.037382 | | 3 1 1 1 | 2 5 1 2 | 2 14 | (-) 106 | 0.041737 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9862 Printed all single excitations greater than 0.198023 Printed all double excitations greater than 0.028052 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.159990 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.159989 4.353535 Converged root to diff. 0.000001 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 1 -7.763993961876224 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.3535 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4356 % Double Excitation Contribution (+/-): 0.0028 % / 1.5616 % ||T1||/||T2|| : 7.9324 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 | | 0.812302 | | 3 1 | 2 2 | 6 | | -0.539939 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 2 1 2 | 2 11 | (-) 82 | 0.042389 | | 3 1 1 1 | 3 2 1 2 | 3 11 | (-) 83 | -0.062618 | | 3 1 1 1 | 1 2 2 2 | 5 11 | (-) 85 | 0.044792 | | 3 1 1 1 | 3 2 2 2 | 7 11 | (-) 87 | -0.043332 | | 3 1 1 1 | 4 2 2 2 | 8 11 | (-) 88 | 0.047960 | | 3 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | 0.032174 | | 3 1 1 1 | 3 4 2 2 | 7 13 | (-) 103 | -0.025124 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9823 Printed all single excitations greater than 0.198429 Printed all double excitations greater than 0.025015 ******************************************************************************* -------------------------- 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= 0.708211 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4322638052 11.7624964829 2 0.5983831135 16.2828328056 3 0.7041614449 19.1612076234 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -7.491719623884733 @@ 4 2 -7.325600315591847 @@ 4 3 -7.219821984155949 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.7625 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 88.7718 % Double Excitation Contribution : 11.2282 % ||T1||/||T2|| : 2.8118 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 | | 0.942186 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 2 2 | 6 5 | 38 | 0.077226 | | 3 2 1 1 | 1 2 2 2 | 5 6 | 45 | 0.077226 | | 3 2 1 1 | 2 2 2 2 | 6 6 | 46 | -0.101678 | | 3 2 1 1 | 3 2 2 2 | 7 6 | 47 | 0.069301 | | 3 2 1 1 | 2 3 2 2 | 6 7 | 54 | 0.069301 | | 4 1 1 1 | 1 5 2 2 | 2 14 | 92 | -0.104528 | | 4 1 1 1 | 1 6 1 2 | 1 15 | 93 | 0.147451 | | 4 1 1 1 | 1 7 1 2 | 1 16 | 95 | -0.115305 | | 4 1 1 1 | 1 8 1 2 | 1 17 | 97 | 0.096151 | | 4 1 1 1 | 1 8 2 2 | 2 17 | 98 | -0.111772 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9936 Printed all single excitations greater than 0.188438 Printed all double excitations greater than 0.067017 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.2828 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.7293 % Double Excitation Contribution : 98.2707 % ||T1||/||T2|| : 0.1327 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 | | -0.131497 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 2 2 | 5 5 | 37 | -0.465659 | | 3 2 1 1 | 2 1 2 2 | 6 5 | 38 | 0.462152 | | 3 2 1 1 | 3 1 2 2 | 7 5 | 39 | -0.210899 | | 3 2 1 1 | 1 2 2 2 | 5 6 | 45 | 0.462152 | | 3 2 1 1 | 2 2 2 2 | 6 6 | 46 | -0.355361 | | 3 2 1 1 | 1 3 2 2 | 5 7 | 53 | -0.210899 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9362 Printed all single excitations greater than 0.026301 Printed all double excitations greater than 0.198263 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.1612 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 | -0.644781 | | 3 2 1 1 | 3 1 2 2 | 7 5 | 39 | 0.274949 | | 3 2 1 1 | 1 2 2 2 | 5 6 | 45 | 0.644781 | | 3 2 1 1 | 1 3 2 2 | 5 7 | 53 | -0.274949 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9913 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= 0.704161 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.432264 11.762500 2 0.598387 16.282944 3 0.704166 19.161323 Converged root to diff. -0.000004 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -7.219817752014237 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.7625 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 88.7719 % Double Excitation Contribution : 11.2281 % ||T1||/||T2|| : 2.8118 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 | | 0.942186 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 2 2 | 6 5 | 38 | 0.077224 | | 3 2 1 1 | 1 2 2 2 | 5 6 | 45 | 0.077224 | | 3 2 1 1 | 2 2 2 2 | 6 6 | 46 | -0.101677 | | 3 2 1 1 | 3 2 2 2 | 7 6 | 47 | 0.069300 | | 3 2 1 1 | 2 3 2 2 | 6 7 | 54 | 0.069300 | | 4 1 1 1 | 1 5 2 2 | 2 14 | 92 | -0.104529 | | 4 1 1 1 | 1 6 1 2 | 1 15 | 93 | 0.147451 | | 4 1 1 1 | 1 7 1 2 | 1 16 | 95 | -0.115305 | | 4 1 1 1 | 1 8 1 2 | 1 17 | 97 | 0.096151 | | 4 1 1 1 | 1 8 2 2 | 2 17 | 98 | -0.111772 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9936 Printed all single excitations greater than 0.188438 Printed all double excitations greater than 0.067017 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.2829 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.7293 % Double Excitation Contribution : 98.2707 % ||T1||/||T2|| : 0.1327 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 | | -0.131494 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 2 2 | 5 5 | 37 | -0.465659 | | 3 2 1 1 | 2 1 2 2 | 6 5 | 38 | 0.462152 | | 3 2 1 1 | 3 1 2 2 | 7 5 | 39 | -0.210899 | | 3 2 1 1 | 1 2 2 2 | 5 6 | 45 | 0.462152 | | 3 2 1 1 | 2 2 2 2 | 6 6 | 46 | -0.355361 | | 3 2 1 1 | 1 3 2 2 | 5 7 | 53 | -0.210899 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9362 Printed all single excitations greater than 0.026300 Printed all double excitations greater than 0.198263 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.1613 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 | -0.644781 | | 3 2 1 1 | 3 1 2 2 | 7 5 | 39 | 0.274949 | | 3 2 1 1 | 1 2 2 2 | 5 6 | 45 | 0.644781 | | 3 2 1 1 | 1 3 2 2 | 5 7 | 53 | -0.274949 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9913 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= 0.598387 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.432267 11.762594 2 0.598491 16.285767 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= 0.598491 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.432267 11.762594 2 0.598491 16.285765 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 -7.325492570505638 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.7626 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 88.7737 % Double Excitation Contribution : 11.2263 % ||T1||/||T2|| : 2.8121 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 | | 0.942196 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 2 2 | 6 5 | 38 | 0.077188 | | 3 2 1 1 | 1 2 2 2 | 5 6 | 45 | 0.077188 | | 3 2 1 1 | 2 2 2 2 | 6 6 | 46 | -0.101648 | | 3 2 1 1 | 3 2 2 2 | 7 6 | 47 | 0.069289 | | 3 2 1 1 | 2 3 2 2 | 6 7 | 54 | 0.069289 | | 4 1 1 1 | 1 5 2 2 | 2 14 | 92 | -0.104541 | | 4 1 1 1 | 1 6 1 2 | 1 15 | 93 | 0.147460 | | 4 1 1 1 | 1 7 1 2 | 1 16 | 95 | -0.115315 | | 4 1 1 1 | 1 8 1 2 | 1 17 | 97 | 0.096154 | | 4 1 1 1 | 1 8 2 2 | 2 17 | 98 | -0.111777 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9936 Printed all single excitations greater than 0.188440 Printed all double excitations greater than 0.067011 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.2858 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.7275 % Double Excitation Contribution : 98.2725 % ||T1||/||T2|| : 0.1326 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 | | -0.131426 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 2 2 | 5 5 | 37 | -0.465654 | | 3 2 1 1 | 2 1 2 2 | 6 5 | 38 | 0.462154 | | 3 2 1 1 | 3 1 2 2 | 7 5 | 39 | -0.210925 | | 3 2 1 1 | 1 2 2 2 | 5 6 | 45 | 0.462154 | | 3 2 1 1 | 2 2 2 2 | 6 6 | 46 | -0.355356 | | 3 2 1 1 | 1 3 2 2 | 5 7 | 53 | -0.210925 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9362 Printed all single excitations greater than 0.026287 Printed all double excitations greater than 0.198265 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.432267 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.432272 11.762727 Converged root to diff. -0.000005 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -7.491711148327161 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.7627 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 88.7786 % Double Excitation Contribution : 11.2214 % ||T1||/||T2|| : 2.8128 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 | | 0.942222 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 2 2 | 6 5 | 38 | 0.077163 | | 3 2 1 1 | 1 2 2 2 | 5 6 | 45 | 0.077163 | | 3 2 1 1 | 2 2 2 2 | 6 6 | 46 | -0.101627 | | 3 2 1 1 | 3 2 2 2 | 7 6 | 47 | 0.069280 | | 3 2 1 1 | 2 3 2 2 | 6 7 | 54 | 0.069280 | | 4 1 1 1 | 1 5 2 2 | 2 14 | 92 | -0.104496 | | 4 1 1 1 | 1 6 1 2 | 1 15 | 93 | 0.147422 | | 4 1 1 1 | 1 7 1 2 | 1 16 | 95 | -0.115276 | | 4 1 1 1 | 1 8 1 2 | 1 17 | 97 | 0.096152 | | 4 1 1 1 | 1 8 2 2 | 2 17 | 98 | -0.111785 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9936 Printed all single excitations greater than 0.188445 Printed all double excitations greater than 0.066997 ******************************************************************************* -------------------------- 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= 0.713177 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4337328395 11.8024709413 2 0.5780121540 15.7285107998 3 0.7091323202 19.2964720204 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -7.490250589525528 @@ 4 2 -7.345971275095839 @@ 4 3 -7.214851108879380 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.8025 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0212 % Double Excitation Contribution (+/-): 0.0027 % / 1.9761 % ||T1||/||T2|| : 7.0381 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 | | 0.990056 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 5 2 2 | 2 14 | (-) 92 | 0.056380 | | 4 1 1 1 | 1 6 1 2 | 1 15 | (-) 93 | -0.078409 | | 4 1 1 1 | 1 7 1 2 | 1 16 | (-) 95 | 0.060170 | | 4 1 1 1 | 1 8 1 2 | 1 17 | (-) 97 | -0.049654 | | 4 1 1 1 | 1 8 2 2 | 2 17 | (-) 98 | 0.059317 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9996 Printed all single excitations greater than 0.198011 Printed all double excitations greater than 0.028134 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.7285 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0000 % Double Excitation Contribution (+/-): 0.0069 % / 99.9931 % ||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 | 0.449980 | | 3 2 1 1 | 2 1 2 2 | 6 5 | (-) 38 | -0.464274 | | 3 2 1 1 | 3 1 2 2 | 7 5 | (-) 39 | 0.226090 | | 3 2 1 1 | 1 2 2 2 | 5 6 | (-) 45 | -0.464274 | | 3 2 1 1 | 2 2 2 2 | 6 6 | (-) 46 | 0.405047 | | 3 2 1 1 | 3 2 2 2 | 7 6 | (-) 47 | -0.203837 | | 3 2 1 1 | 1 3 2 2 | 5 7 | (-) 53 | 0.226090 | | 3 2 1 1 | 2 3 2 2 | 6 7 | (-) 54 | -0.203837 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9915 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 : 19.2965 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.2335 % Double Excitation Contribution (+/-): 0.0028 % / 99.7637 % ||T1||/||T2|| : 0.0484 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 | | -0.048321 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 2 2 | 6 5 | (-) 38 | -0.643040 | | 3 2 1 1 | 3 1 2 2 | 7 5 | (-) 39 | 0.271634 | | 3 2 1 1 | 1 2 2 2 | 5 6 | (-) 45 | 0.643040 | | 3 2 1 1 | 1 3 2 2 | 5 7 | (-) 53 | -0.271634 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9884 Printed all single excitations greater than 0.009664 Printed all double excitations greater than 0.199766 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= 0.709132 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.433733 11.802468 2 0.578016 15.728621 3 0.709137 19.296587 Converged root to diff. -0.000004 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -7.214846888042604 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.8025 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0212 % Double Excitation Contribution (+/-): 0.0027 % / 1.9761 % ||T1||/||T2|| : 7.0381 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 | | 0.990056 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 5 2 2 | 2 14 | (-) 92 | 0.056380 | | 4 1 1 1 | 1 6 1 2 | 1 15 | (-) 93 | -0.078409 | | 4 1 1 1 | 1 7 1 2 | 1 16 | (-) 95 | 0.060170 | | 4 1 1 1 | 1 8 1 2 | 1 17 | (-) 97 | -0.049654 | | 4 1 1 1 | 1 8 2 2 | 2 17 | (-) 98 | 0.059317 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9996 Printed all single excitations greater than 0.198011 Printed all double excitations greater than 0.028134 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.7286 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0000 % Double Excitation Contribution (+/-): 0.0069 % / 99.9931 % ||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 | 0.449980 | | 3 2 1 1 | 2 1 2 2 | 6 5 | (-) 38 | -0.464274 | | 3 2 1 1 | 3 1 2 2 | 7 5 | (-) 39 | 0.226090 | | 3 2 1 1 | 1 2 2 2 | 5 6 | (-) 45 | -0.464274 | | 3 2 1 1 | 2 2 2 2 | 6 6 | (-) 46 | 0.405047 | | 3 2 1 1 | 3 2 2 2 | 7 6 | (-) 47 | -0.203837 | | 3 2 1 1 | 1 3 2 2 | 5 7 | (-) 53 | 0.226090 | | 3 2 1 1 | 2 3 2 2 | 6 7 | (-) 54 | -0.203837 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9915 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 : 19.2966 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.2335 % Double Excitation Contribution (+/-): 0.0028 % / 99.7637 % ||T1||/||T2|| : 0.0484 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 | | -0.048320 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 2 2 | 6 5 | (-) 38 | -0.643040 | | 3 2 1 1 | 3 1 2 2 | 7 5 | (-) 39 | 0.271634 | | 3 2 1 1 | 1 2 2 2 | 5 6 | (-) 45 | 0.643040 | | 3 2 1 1 | 1 3 2 2 | 5 7 | (-) 53 | -0.271634 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9884 Printed all single excitations greater than 0.009664 Printed all double excitations greater than 0.199766 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= 0.578016 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.433729 11.802367 2 0.578143 15.732066 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= 0.578143 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.433729 11.802367 2 0.578143 15.732063 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 -7.345840744403052 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.8024 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0212 % Double Excitation Contribution (+/-): 0.0027 % / 1.9761 % ||T1||/||T2|| : 7.0381 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 | | 0.990056 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 5 2 2 | 2 14 | (-) 92 | 0.056380 | | 4 1 1 1 | 1 6 1 2 | 1 15 | (-) 93 | -0.078409 | | 4 1 1 1 | 1 7 1 2 | 1 16 | (-) 95 | 0.060170 | | 4 1 1 1 | 1 8 1 2 | 1 17 | (-) 97 | -0.049654 | | 4 1 1 1 | 1 8 2 2 | 2 17 | (-) 98 | 0.059317 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9996 Printed all single excitations greater than 0.198011 Printed all double excitations greater than 0.028134 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.7321 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0000 % Double Excitation Contribution (+/-): 0.0069 % / 99.9931 % ||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 | 0.449961 | | 3 2 1 1 | 2 1 2 2 | 6 5 | (-) 38 | -0.464265 | | 3 2 1 1 | 3 1 2 2 | 7 5 | (-) 39 | 0.226116 | | 3 2 1 1 | 1 2 2 2 | 5 6 | (-) 45 | -0.464265 | | 3 2 1 1 | 2 2 2 2 | 6 6 | (-) 46 | 0.405034 | | 3 2 1 1 | 3 2 2 2 | 7 6 | (-) 47 | -0.203861 | | 3 2 1 1 | 1 3 2 2 | 5 7 | (-) 53 | 0.226116 | | 3 2 1 1 | 2 3 2 2 | 6 7 | (-) 54 | -0.203861 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9915 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= 0.433729 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.433725 11.802263 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 -7.490258225835262 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.8023 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0212 % Double Excitation Contribution (+/-): 0.0027 % / 1.9761 % ||T1||/||T2|| : 7.0381 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 | | 0.990056 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 5 2 2 | 2 14 | (-) 92 | 0.056380 | | 4 1 1 1 | 1 6 1 2 | 1 15 | (-) 93 | -0.078409 | | 4 1 1 1 | 1 7 1 2 | 1 16 | (-) 95 | 0.060170 | | 4 1 1 1 | 1 8 1 2 | 1 17 | (-) 97 | -0.049654 | | 4 1 1 1 | 1 8 2 2 | 2 17 | (-) 98 | 0.059317 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9996 Printed all single excitations greater than 0.198011 Printed all double excitations greater than 0.028134 ******************************************************************************* ******************************************************************************* * * * * * SUMMARY OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* Total SCF energy: -7.8840454141 Total MP2 energy: -7.9139268771 Total CC2 energy: -7.9140231873 +=============================================================================+ | sym. | Exci. | CC2 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.1478183 | 4.02234 | 32442.370 | 96.65 | | ^1A1 | 2 | 0.2549520 | 6.93760 | 55955.486 | 96.99 | | ^1A1 | 3 | 0.2851029 | 7.75804 | 62572.843 | 96.19 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.1286626 | 3.50109 | 28238.170 | 99.51 | | ^3A1 | 2 | 0.2250942 | 6.12512 | 49402.467 | 99.35 | | ^3A1 | 3 | 0.2847127 | 7.74743 | 62487.224 | 99.09 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.1888700 | 5.13942 | 41452.183 | 95.79 | | ^1B1 | 2 | 0.2928514 | 7.96889 | 64273.460 | 96.36 | | ^1B1 | 3 | 0.4606684 | 12.53542 | 101105.020 | 97.05 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.1640343 | 4.46360 | 36001.376 | 99.49 | | ^3B1 | 2 | 0.2766950 | 7.52926 | 60727.543 | 99.16 | | ^3B1 | 3 | 0.4167582 | 11.34057 | 91467.843 | 99.42 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.1888700 | 5.13942 | 41452.183 | 95.79 | | ^1B2 | 2 | 0.2928514 | 7.96889 | 64273.460 | 96.36 | | ^1B2 | 3 | 0.4606684 | 12.53542 | 101105.020 | 97.05 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.1640343 | 4.46360 | 36001.376 | 99.49 | | ^3B2 | 2 | 0.2766950 | 7.52926 | 60727.543 | 99.16 | | ^3B2 | 3 | 0.4167582 | 11.34057 | 91467.843 | 99.42 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.4452790 | 12.11666 | 97727.446 | 95.63 | | ^1A2 | 2 | 0.7367728 | 20.04861 | 161702.940 | 0.18 | | ^1A2 | 3 | 0.8743978 | 23.79357 | 191908.133 | 0.00 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.4423032 | 12.03568 | 97074.333 | 99.43 | | ^3A2 | 2 | 0.7362070 | 20.03321 | 161578.764 | 0.00 | | ^3A2 | 3 | 0.8743996 | 23.79362 | 191908.531 | 0.00 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -7.7662048726 2 ^1A1 -7.6590712301 3 ^1A1 -7.6289203354 1 ^3A1 -7.7853606160 2 ^3A1 -7.6889289820 3 ^3A1 -7.6293104421 1 ^1B1 -7.7251531448 2 ^1B1 -7.6211717540 3 ^1B1 -7.4533548167 1 ^3B1 -7.7499888485 2 ^3B1 -7.6373281415 3 ^3B1 -7.4972650254 1 ^1B2 -7.7251531448 2 ^1B2 -7.6211717540 3 ^1B2 -7.4533548167 1 ^3B2 -7.7499888485 2 ^3B2 -7.6373281415 3 ^3B2 -7.4972650254 1 ^1A2 -7.4687441736 2 ^1A2 -7.1772503751 3 ^1A2 -7.0396253879 1 ^3A2 -7.4717199772 2 ^3A2 -7.1778161612 3 ^3A2 -7.0396235722 Total SCF energy: -7.8840454141 Total RSTAR energy: -7.9140231873 Total CCSD energy: -7.9239369098 +=============================================================================+ | sym. | Exci. | CCSD Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.1395744 | 3.79801 | 30633.032 | 91.80 | | ^1A1 | 2 | 0.2454817 | 6.67990 | 53877.015 | 92.55 | | ^1A1 | 3 | 0.2791176 | 7.59518 | 61259.230 | 92.20 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.1266158 | 3.44539 | 27788.958 | 98.80 | | ^3A1 | 2 | 0.2213589 | 6.02348 | 48582.670 | 98.44 | | ^3A1 | 3 | 0.2782996 | 7.57292 | 61079.703 | 97.91 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.1800620 | 4.89974 | 39519.045 | 90.91 | | ^1B1 | 2 | 0.2855750 | 7.77089 | 62676.464 | 91.81 | | ^1B1 | 3 | 0.4504293 | 12.25680 | 98857.805 | 91.67 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.1599853 | 4.35342 | 35112.705 | 98.45 | | ^3B1 | 2 | 0.2712534 | 7.38118 | 59533.239 | 98.05 | | ^3B1 | 3 | 0.4107288 | 11.17650 | 90144.557 | 98.22 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.1800620 | 4.89974 | 39519.045 | 90.91 | | ^1B2 | 2 | 0.2855750 | 7.77089 | 62676.464 | 91.81 | | ^1B2 | 3 | 0.4504293 | 12.25680 | 98857.805 | 91.67 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.1599853 | 4.35342 | 35112.705 | 98.45 | | ^3B2 | 2 | 0.2712534 | 7.38118 | 59533.239 | 98.05 | | ^3B2 | 3 | 0.4107288 | 11.17650 | 90144.557 | 98.22 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.4323773 | 11.76558 | 94895.839 | 88.92 | | ^1A2 | 2 | 0.6023278 | 16.39017 | 132195.675 | 1.67 | | ^1A2 | 3 | 0.7082111 | 19.27140 | 155434.359 | 0.00 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.4337273 | 11.80232 | 95192.140 | 98.04 | | ^3A2 | 2 | 0.5819331 | 15.83520 | 127719.549 | 0.00 | | ^3A2 | 3 | 0.7131767 | 19.40652 | 156524.182 | 0.23 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -7.7843625454 2 ^1A1 -7.6784551634 3 ^1A1 -7.6448193196 1 ^3A1 -7.7973211006 2 ^3A1 -7.7025779758 3 ^3A1 -7.6456373053 1 ^1B1 -7.7438748908 2 ^1B1 -7.6383619243 3 ^1B1 -7.4735076044 1 ^3B1 -7.7639516513 2 ^3B1 -7.6526835101 3 ^3B1 -7.5132080850 1 ^1B2 -7.7438748908 2 ^1B2 -7.6383619243 3 ^1B2 -7.4735076044 1 ^3B2 -7.7639516513 2 ^3B2 -7.6526835101 3 ^3B2 -7.5132080850 1 ^1A2 -7.4915596495 2 ^1A2 -7.3216090878 3 ^1A2 -7.2157258546 1 ^3A2 -7.4902096018 2 ^3A2 -7.3420038218 3 ^3A2 -7.2107602527 Total SCF energy: -7.8840454141 Total RSTAR energy: -7.9239369098 Total CC3 energy: -7.9239834291 +=============================================================================+ | sym. | Exci. | CC3 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.1394652 | 3.79504 | 30609.077 | 91.71 | | ^1A1 | 2 | 0.2454792 | 6.67983 | 53876.460 | 92.49 | | ^1A1 | 3 | 0.2791130 | 7.59505 | 61258.229 | 92.12 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.1266837 | 3.44724 | 27803.853 | 98.79 | | ^3A1 | 2 | 0.2214246 | 6.02527 | 48597.072 | 98.42 | | ^3A1 | 3 | 0.2782994 | 7.57291 | 61079.667 | 97.89 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.1800152 | 4.89846 | 39508.777 | 90.83 | | ^1B1 | 2 | 0.2855243 | 7.76951 | 62665.341 | 91.73 | | ^1B1 | 3 | 0.4504273 | 12.25675 | 98857.354 | 91.59 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.1599895 | 4.35353 | 35113.629 | 98.44 | | ^3B1 | 2 | 0.2712544 | 7.38121 | 59533.459 | 98.03 | | ^3B1 | 3 | 0.4107255 | 11.17641 | 90143.822 | 98.20 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.1800152 | 4.89846 | 39508.777 | 90.83 | | ^1B2 | 2 | 0.2855243 | 7.76951 | 62665.341 | 91.73 | | ^1B2 | 3 | 0.4504273 | 12.25675 | 98857.354 | 91.59 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.1599895 | 4.35353 | 35113.629 | 98.44 | | ^3B2 | 2 | 0.2712544 | 7.38121 | 59533.459 | 98.03 | | ^3B2 | 3 | 0.4107255 | 11.17641 | 90143.822 | 98.20 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.4322723 | 11.76273 | 94872.799 | 88.78 | | ^1A2 | 2 | 0.5984909 | 16.28576 | 131353.559 | 1.73 | | ^1A2 | 3 | 0.7041657 | 19.16132 | 154546.501 | 0.00 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.4337252 | 11.80226 | 95191.678 | 98.02 | | ^3A2 | 2 | 0.5781427 | 15.73206 | 126887.651 | 0.00 | | ^3A2 | 3 | 0.7091365 | 19.29659 | 155637.479 | 0.23 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -7.7845182111 2 ^1A1 -7.6785042136 3 ^1A1 -7.6448703962 1 ^3A1 -7.7972997542 2 ^3A1 -7.7025588763 3 ^3A1 -7.6456839847 1 ^1B1 -7.7439681921 2 ^1B1 -7.6384591220 3 ^1B1 -7.4735561758 1 ^3B1 -7.7639939619 2 ^3B1 -7.6527290278 3 ^3B1 -7.5132579519 1 ^1B2 -7.7439681921 2 ^1B2 -7.6384591220 3 ^1B2 -7.4735561758 1 ^3B2 -7.7639939619 2 ^3B2 -7.6527290278 3 ^3B2 -7.5132579519 1 ^1A2 -7.4917111483 2 ^1A2 -7.3254925705 3 ^1A2 -7.2198177520 1 ^3A2 -7.4902582258 2 ^3A2 -7.3458407444 3 ^3A2 -7.2148468880 1 a.u. = 27.21138 eV. 1 a.u. = 219474.62934 cm-1. ******************************************************************************* ******************************************************************************* * * * * * END OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* CPU and wall time for CC : 203.494 31.557 Date and time (Linux) : Wed Oct 9 17:20:05 2019 Host name : nazare086.cluster .-------------------------------------. | End of Coupled Cluster Section (CC) | `-------------------------------------' Total CPU time used in DALTON: 3 minutes 24 seconds Total wall time used in DALTON: 31.62 seconds Date and time (Linux) : Wed Oct 9 17:20:05 2019 Host name : nazare086.cluster