************************************************************************ *************** 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 17:17:32 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 1.000 ******************************************************************* *********** 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 -0.12560398 Isotope 1 1 : 0.00000000 0.00000000 0.87439602 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 -0.1256039821 H : 4 x 0.0000000000 5 y 0.0000000000 6 z 0.8743960179 Symmetry Coordinates -------------------- Number of coordinates in each symmetry: 2 2 2 0 Symmetry A1 ( 1) 1 Li z 3 2 H z 6 Symmetry B1 ( 2) 3 Li x 1 4 H x 4 Symmetry B2 ( 3) 5 Li y 2 6 H y 5 Interatomic separations (in Angstrom): -------------------------------------- Li H ------ ------ Li : 0.000000 H : 0.529177 0.000000 Max interatomic separation is 0.5292 Angstrom ( 1.0000 Bohr) between atoms 2 and 1, "H " and "Li ". Min HX interatomic separation is 0.5292 Angstrom ( 1.0000 Bohr) @ WARNING: Number of short HX and YX bond lengths: 1 0 @ WARNING: If not intentional, maybe your coordinates were in Angstrom, @ WARNING: but "Angstrom" was not specified in .mol file Bond distances (Angstrom): -------------------------- atom 1 atom 2 distance ------ ------ -------- bond distance: H Li 0.529177 Principal moments of inertia (u*A**2) and principal axes -------------------------------------------------------- IA 0.000000 0.000000 0.000000 1.000000 IB 0.246772 0.000000 1.000000 0.000000 IC 0.246772 1.000000 0.000000 0.000000 Rotational constants -------------------- @ The molecule is linear. B = 2047960.77 MHz ( 68.312618 cm-1) @ Nuclear repulsion energy : 3.000000000000 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 0.49758407 1.26473248 4.21869344 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 -2.635787 -0.448543 -0.147613 -0.072057 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 17:17:32 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 -7.14057055572 1.39D+00 -7.14D+00 2 0 0 0 Virial theorem: -V/T = 1.758560 @ MULPOP Li 0.39; H -0.39; 1 Level shift: doubly occupied orbital energies shifted by -2.00D-01 ----------------------------------------------------------------------------- @ 2 -7.24012005610 2.71D-01 -9.95D-02 2 0 0 0 Virial theorem: -V/T = 1.829789 @ MULPOP Li -0.85; H 0.85; 2 Level shift: doubly occupied orbital energies shifted by -5.00D-02 ----------------------------------------------------------------------------- @ 3 -7.24864345282 5.76D-02 -8.52D-03 2 0 0 0 Virial theorem: -V/T = 1.840070 @ MULPOP Li -1.13; H 1.13; 3 Level shift: doubly occupied orbital energies shifted by -1.25D-02 ----------------------------------------------------------------------------- @ 4 -7.25016709231 2.81D-02 -1.52D-03 2 0 0 0 Virial theorem: -V/T = 1.840894 @ MULPOP Li -1.17; H 1.17; ----------------------------------------------------------------------------- @ 5 -7.25083518147 8.33D-03 -6.68D-04 2 0 0 0 Virial theorem: -V/T = 1.840519 @ MULPOP Li -1.20; H 1.20; ----------------------------------------------------------------------------- @ 6 -7.25091307506 1.81D-03 -7.79D-05 2 0 0 0 Virial theorem: -V/T = 1.840402 @ MULPOP Li -1.21; H 1.21; ----------------------------------------------------------------------------- @ 7 -7.25091661563 1.80D-04 -3.54D-06 2 0 0 0 Virial theorem: -V/T = 1.840393 @ MULPOP Li -1.21; H 1.21; ----------------------------------------------------------------------------- @ 8 -7.25091662195 4.99D-05 -6.32D-09 2 0 0 0 Virial theorem: -V/T = 1.840396 @ MULPOP Li -1.21; H 1.21; ----------------------------------------------------------------------------- @ 9 -7.25091662325 4.44D-06 -1.30D-09 2 0 0 0 Virial theorem: -V/T = 1.840397 @ MULPOP Li -1.21; H 1.21; ----------------------------------------------------------------------------- @ 10 -7.25091662326 6.95D-07 -1.10D-11 2 0 0 0 @ *** DIIS converged in 10 iterations ! @ Converged SCF energy, gradient: -7.250916623259 6.95D-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 -2.81033000 -0.27945850 -0.00484748 0.08679703 0.12394124 0.34902608 0.36255994 0.63162459 0.78475104 1.58875503 3.50204360 2 B1 0.04041262 0.14925100 0.36249968 1.43565902 3 B2 0.04041262 0.14925100 0.36249968 1.43565902 4 A2 0.36255994 E(LUMO) : -0.00484748 au (symmetry 1) - E(HOMO) : -0.27945850 au (symmetry 1) ------------------------------------------ gap : 0.27461102 au --- Writing SIRIFC interface file CPU and wall time for SCF : 0.025 0.007 .-----------------------------------. | --- Final results from SIRIUS --- | `-----------------------------------' @ Spin multiplicity: 1 @ Spatial symmetry: 1 ( irrep A1 in C2v ) @ Total charge of molecule: 0 @ Final HF energy: -7.250916623259 @ Nuclear repulsion: 3.000000000000 @ Electronic energy: -10.250916623259 @ Final gradient norm: 0.000000694555 Date and time (Linux) : Wed Oct 9 17:17:33 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 1.0613 0.1199 -0.0877 0.1275 0.1842 0.0860 -0.0000 2 Li :s 0.2265 1.3119 -0.2060 0.4297 0.9185 0.3640 -0.0000 3 Li :s -0.0549 -0.0874 0.8481 -0.4534 -1.6590 0.1229 0.0000 4 Li :pz 0.0762 0.6290 -0.4246 0.8122 -0.6353 -0.0224 -0.0000 5 Li :pz -0.0093 -0.1141 -0.3839 -1.1834 0.1878 0.0972 0.0000 6 Li :dxx -0.0062 -0.0704 -0.0254 -0.0470 0.1143 -0.3653 -0.5000 7 Li :dyy -0.0062 -0.0704 -0.0254 -0.0470 0.1143 -0.3653 0.5000 8 Li :dzz 0.0067 -0.0365 0.0032 -0.0029 0.1604 0.4930 0.0000 9 H :s 0.2061 0.8778 -0.3324 0.2972 0.1953 0.3087 0.0000 10 H :s -0.3628 -0.9467 0.3210 -0.4369 0.1942 -0.5381 0.0000 11 H :pz -0.0219 -0.0022 0.0161 -0.0301 -0.0458 -0.0160 0.0000 Orbital 8 9 10 11 1 Li :s 0.0242 -0.4611 -4.4969 5.5712 2 Li :s 1.4388 -1.6498 -13.2899 11.7235 3 Li :s 0.7788 0.4354 1.6804 -1.3365 4 Li :pz -0.6155 -0.0362 -2.8472 2.1171 5 Li :pz 0.1772 -0.2843 0.5322 -0.3810 6 Li :dxx -0.7424 -0.1979 1.7187 -1.5585 7 Li :dyy -0.7424 -0.1979 1.7187 -1.5585 8 Li :dzz -0.9089 -0.1020 1.0999 -1.3267 9 H :s 0.1824 -2.9224 -0.9405 -1.0192 10 H :s 0.8299 4.5663 7.8282 -5.3825 11 H :pz 0.1330 -0.0120 1.3361 0.8464 Molecular orbitals for symmetry species 2 (B1 ) ------------------------------------------------ Orbital 1 2 3 4 1 Li :px 0.1670 -1.2648 0.1037 -0.5957 2 Li :px 0.8818 0.9374 -0.0215 0.2694 3 Li :dxz -0.0616 0.0772 0.9937 -0.2614 4 H :px 0.0259 -0.0019 0.0077 1.1323 Molecular orbitals for symmetry species 3 (B2 ) ------------------------------------------------ Orbital 1 2 3 4 1 Li :py 0.1670 -1.2648 0.1037 -0.5957 2 Li :py 0.8818 0.9374 -0.0215 0.2694 3 Li :dyz -0.0616 0.0772 0.9937 -0.2614 4 H :py 0.0259 -0.0019 0.0077 1.1323 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 17:17:33 2019 Host name : nazare086.cluster NOTE: 1 informational messages have been issued. Check output, result, and error files for "INFO". NOTE: 1 warnings have been issued. Check output, result, and error files for "WARNING". .---------------------------------------. | 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 : -7.2868915247832602 Iter. 1: Coupled cluster CC2 energy : -7.2868888316929494 Iter. 2: Coupled cluster CC2 energy : -7.2870626232765980 Iter. 3: Coupled cluster CC2 energy : -7.2870737756229511 Iter. 4: Coupled cluster CC2 energy : -7.2870692598066054 Iter. 5: Coupled cluster CC2 energy : -7.2870717478843350 Iter. 6: Coupled cluster CC2 energy : -7.2870718187465187 Iter. 7: Coupled cluster CC2 energy : -7.2870715630310396 Iter. 8: Coupled cluster CC2 energy : -7.2870715641307875 CC2 energy converged to within 0.10D-07 is -7.287071564131 Final 2-norm of the CC vector function: 1.46159056D-06 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -7.2509166233 Total MP2 energy: -7.2868915248 Total CC2 energy: -7.2870715641 +--------------------------------------------+ ! 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 0.0752933267 2.0488356426 2 0.2150655183 5.8522304496 3 0.2294666626 6.2441055183 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -7.211778237383018 @@ 1 2 -7.072006045802331 @@ 1 3 -7.057604901569344 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.0488 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.3447 % Double Excitation Contribution : 2.6553 % ||T1||/||T2|| : 6.0548 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 | | 0.903683 | | 1 1 | 2 2 | 11 | | -0.217281 | | 1 1 | 3 2 | 12 | | 0.323845 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 2 | 10 10 | 55 | -0.094325 | | 1 1 1 1 | 2 1 2 2 | 11 10 | 65 | 0.077832 | | 1 1 1 1 | 4 1 2 2 | 13 10 | 88 | 0.055394 | | 1 1 1 1 | 6 1 2 2 | 15 10 | 115 | 0.038418 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9941 Printed all single excitations greater than 0.197327 Printed all double excitations greater than 0.032590 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.8522 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.1238 % Double Excitation Contribution : 2.8762 % ||T1||/||T2|| : 5.8110 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 | | 0.297780 | | 1 1 | 2 2 | 11 | | 0.907118 | | 1 1 | 3 2 | 12 | | -0.236670 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 2 | 10 10 | 55 | -0.060354 | | 1 1 1 1 | 2 1 2 2 | 11 10 | 65 | -0.046238 | | 1 1 1 1 | 3 1 2 2 | 12 10 | 76 | 0.055810 | | 1 1 1 1 | 6 1 2 2 | 15 10 | 115 | 0.036259 | | 1 1 1 1 | 2 2 2 2 | 11 11 | 66 | 0.084433 | | 1 1 1 1 | 4 2 2 2 | 13 11 | 89 | 0.046850 | | 1 1 1 1 | 6 2 2 2 | 15 11 | 116 | 0.052345 | | 1 1 1 1 | 7 2 2 2 | 16 11 | 131 | -0.035138 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9955 Printed all single excitations greater than 0.197103 Printed all double excitations greater than 0.033919 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 6.2441 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.7609 % Double Excitation Contribution : 4.2391 % ||T1||/||T2|| : 4.7529 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 | | -0.242934 | | 1 1 | 2 2 | 11 | | 0.310904 | | 1 1 | 3 2 | 12 | | 0.891886 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 11 10 | 65 | -0.053338 | | 1 1 1 1 | 3 1 2 2 | 12 10 | 76 | -0.112617 | | 1 1 1 1 | 3 2 2 2 | 12 11 | 77 | 0.105668 | | 1 1 1 1 | 4 3 2 2 | 13 12 | 90 | 0.054234 | | 1 1 1 1 | 6 3 2 2 | 15 12 | 117 | 0.049098 | | 1 1 1 1 | 7 3 2 2 | 16 12 | 132 | -0.045067 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9926 Printed all single excitations greater than 0.195715 Printed all double excitations greater than 0.041178 -------------------------- 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 0.0459977852 1.2516634066 2 0.1900800510 5.1723412993 3 0.2220881903 6.0433270756 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -7.241073778904085 @@ 1 2 -7.096991513098534 @@ 1 3 -7.064983373797741 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 1.2517 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.6892 % Double Excitation Contribution (+/-): 0.0068 % / 0.3040 % ||T1||/||T2|| : 17.9090 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 | | 0.880830 | | 1 1 | 2 2 | 11 | | -0.362620 | | 1 1 | 3 2 | 12 | | 0.247331 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 11 10 | (-) 65 | 0.020179 | | 1 1 1 1 | 3 1 2 2 | 12 10 | (-) 76 | 0.014023 | | 1 1 1 1 | 4 1 2 2 | 13 10 | (-) 88 | 0.029902 | | 1 1 1 1 | 6 1 2 2 | 15 10 | (-) 115 | 0.018795 | | 1 1 1 1 | 7 1 2 2 | 16 10 | (-) 130 | -0.018706 | | 1 1 1 1 | 8 1 2 2 | 17 10 | (-) 146 | 0.011331 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9853 Printed all single excitations greater than 0.199689 Printed all double excitations greater than 0.011150 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.1723 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3185 % Double Excitation Contribution (+/-): 0.0029 % / 0.6786 % ||T1||/||T2|| : 12.0725 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 | | 0.256538 | | 1 1 | 2 2 | 11 | | 0.856417 | | 1 1 | 3 2 | 12 | | 0.407857 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 11 10 | (-) 65 | 0.056934 | | 1 1 1 1 | 3 1 2 2 | 12 10 | (-) 76 | 0.022042 | | 1 1 1 1 | 4 2 2 2 | 13 11 | (-) 89 | 0.020576 | | 1 1 1 1 | 6 2 2 2 | 15 11 | (-) 116 | 0.029361 | | 1 1 1 1 | 7 2 2 2 | 16 11 | (-) 131 | -0.025496 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9855 Printed all single excitations greater than 0.199317 Printed all double excitations greater than 0.016510 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 6.0433 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1599 % Double Excitation Contribution (+/-): 0.0051 % / 0.8350 % ||T1||/||T2|| : 10.8643 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 | | -0.372234 | | 1 1 | 2 2 | 11 | | -0.294770 | | 1 1 | 3 2 | 12 | | 0.868018 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 11 10 | (-) 65 | -0.047191 | | 1 1 1 1 | 3 1 2 2 | 12 10 | (-) 76 | 0.033970 | | 1 1 1 1 | 3 2 2 2 | 12 11 | (-) 77 | -0.039700 | | 1 1 1 1 | 4 3 2 2 | 13 12 | (-) 90 | 0.030014 | | 1 1 1 1 | 6 3 2 2 | 15 12 | (-) 117 | 0.026159 | | 1 1 1 1 | 7 3 2 2 | 16 12 | (-) 132 | -0.018441 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9929 Printed all single excitations greater than 0.199158 Printed all double excitations greater than 0.018331 ******************************************************************************* -------------------------- 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. 90 SYMMETRY CLASS NR. 2 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1369327680 3.7261301608 2 0.2359188276 6.4196778600 3 0.4179995595 11.3743466141 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -7.150138796136789 @@ 2 2 -7.051152736536327 @@ 2 3 -6.869072004595989 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.7261 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.6714 % Double Excitation Contribution : 4.3286 % ||T1||/||T2|| : 4.7013 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 | | 0.869813 | | 2 1 | 2 2 | 6 | | -0.447017 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 2 1 2 | 2 11 | 82 | -0.115250 | | 2 1 1 1 | 3 2 1 2 | 3 11 | 83 | 0.088306 | | 2 1 1 1 | 1 2 2 2 | 5 11 | 85 | 0.074375 | | 2 1 1 1 | 3 2 2 2 | 7 11 | 87 | 0.051961 | | 2 1 1 1 | 4 2 2 2 | 8 11 | 88 | -0.043531 | | 2 1 1 1 | 4 4 1 2 | 4 13 | 100 | 0.049782 | | 2 1 1 1 | 3 4 2 2 | 7 13 | 103 | -0.045964 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9961 Printed all single excitations greater than 0.195623 Printed all double excitations greater than 0.041611 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.4197 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.2046 % Double Excitation Contribution : 3.7954 % ||T1||/||T2|| : 5.0346 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 | | 0.441950 | | 2 1 | 2 2 | 6 | | 0.874879 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 2 1 2 | 2 11 | 82 | -0.069177 | | 2 1 1 1 | 3 2 1 2 | 3 11 | 83 | 0.065108 | | 2 1 1 1 | 4 2 1 2 | 4 11 | 84 | 0.057228 | | 2 1 1 1 | 3 2 2 2 | 7 11 | 87 | 0.042781 | | 2 1 1 1 | 4 4 1 2 | 4 13 | 100 | -0.087216 | | 2 1 1 1 | 1 4 2 2 | 5 13 | 101 | 0.065604 | | 2 1 1 1 | 3 4 2 2 | 7 13 | 103 | 0.067703 | | 2 1 1 1 | 2 5 1 2 | 2 14 | 106 | -0.041334 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9965 Printed all single excitations greater than 0.196168 Printed all double excitations greater than 0.038964 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 11.3743 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.5963 % Double Excitation Contribution : 3.4037 % ||T1||/||T2|| : 5.3273 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 | | -0.982140 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 2 1 2 | 2 11 | 82 | -0.078966 | | 2 1 1 1 | 4 4 1 2 | 4 13 | 100 | 0.063889 | | 2 1 1 1 | 2 6 2 2 | 6 15 | 118 | 0.063014 | | 2 1 1 1 | 3 6 2 2 | 7 15 | 119 | -0.067767 | | 2 1 1 1 | 1 7 1 2 | 1 16 | 121 | -0.043769 | | 2 1 1 1 | 3 7 1 2 | 3 16 | 123 | -0.059408 | | 2 1 1 1 | 4 7 1 2 | 4 16 | 124 | 0.061003 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9963 Printed all single excitations greater than 0.196567 Printed all double excitations greater than 0.036898 ******************************************************************************* -------------------------- 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.250 SYMMETRY CLASS NR. 2 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.0921077038 2.5063781175 2 0.2229555224 6.0669283819 3 0.3717299303 10.1152859557 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -7.194963860303706 @@ 2 2 -7.064116041726161 @@ 2 3 -6.915341633831914 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.5064 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.6733 % Double Excitation Contribution (+/-): 0.0040 % / 0.3227 % ||T1||/||T2|| : 17.4662 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 | | 0.761247 | | 2 1 | 2 2 | 6 | | -0.623966 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 2 1 2 | 2 11 | (-) 82 | 0.026317 | | 2 1 1 1 | 3 2 1 2 | 3 11 | (-) 83 | -0.024533 | | 2 1 1 1 | 1 2 2 2 | 5 11 | (-) 85 | -0.017830 | | 2 1 1 1 | 3 2 2 2 | 7 11 | (-) 87 | -0.018591 | | 2 1 1 1 | 4 2 2 2 | 8 11 | (-) 88 | 0.015566 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9854 Printed all single excitations greater than 0.199673 Printed all double excitations greater than 0.011432 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.0669 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0987 % Double Excitation Contribution (+/-): 0.0037 % / 0.8977 % ||T1||/||T2|| : 10.4855 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 | | 0.634867 | | 2 1 | 2 2 | 6 | | 0.758709 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 2 1 2 | 2 11 | (-) 82 | 0.043200 | | 2 1 1 1 | 3 2 1 2 | 3 11 | (-) 83 | -0.038083 | | 2 1 1 1 | 1 2 2 2 | 5 11 | (-) 85 | -0.025421 | | 2 1 1 1 | 3 2 2 2 | 7 11 | (-) 87 | -0.026031 | | 2 1 1 1 | 4 2 2 2 | 8 11 | (-) 88 | 0.021526 | | 2 1 1 1 | 4 4 1 2 | 4 13 | (-) 100 | 0.035944 | | 2 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | -0.029929 | | 2 1 1 1 | 3 4 2 2 | 7 13 | (-) 103 | -0.020217 | | 2 1 1 1 | 1 5 1 2 | 1 14 | (-) 105 | -0.019939 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9934 Printed all single excitations greater than 0.199097 Printed all double excitations greater than 0.018988 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.1153 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.5148 % Double Excitation Contribution (+/-): 0.0041 % / 0.4812 % ||T1||/||T2|| : 14.3210 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 | | -0.979626 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 6 2 2 | 6 15 | (-) 118 | -0.040077 | | 2 1 1 1 | 3 6 2 2 | 7 15 | (-) 119 | 0.030571 | | 2 1 1 1 | 1 7 1 2 | 1 16 | (-) 121 | 0.025446 | | 2 1 1 1 | 3 7 1 2 | 3 16 | (-) 123 | 0.019404 | | 2 1 1 1 | 4 7 1 2 | 4 16 | (-) 124 | -0.017155 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9816 Printed all single excitations greater than 0.199514 Printed all double excitations greater than 0.013932 ******************************************************************************* -------------------------- 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. 90 SYMMETRY CLASS NR. 3 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1369327680 3.7261301608 2 0.2359188276 6.4196778600 3 0.4179995595 11.3743466141 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -7.150138796136788 @@ 3 2 -7.051152736536325 @@ 3 3 -6.869072004595989 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.7261 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.6714 % Double Excitation Contribution : 4.3286 % ||T1||/||T2|| : 4.7013 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 | | 0.869813 | | 3 1 | 2 2 | 6 | | -0.447017 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 2 1 2 | 2 11 | 82 | -0.115250 | | 3 1 1 1 | 3 2 1 2 | 3 11 | 83 | 0.088306 | | 3 1 1 1 | 1 2 2 2 | 5 11 | 85 | 0.074375 | | 3 1 1 1 | 3 2 2 2 | 7 11 | 87 | 0.051961 | | 3 1 1 1 | 4 2 2 2 | 8 11 | 88 | -0.043531 | | 3 1 1 1 | 4 4 1 2 | 4 13 | 100 | 0.049782 | | 3 1 1 1 | 3 4 2 2 | 7 13 | 103 | -0.045964 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9961 Printed all single excitations greater than 0.195623 Printed all double excitations greater than 0.041611 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.4197 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.2046 % Double Excitation Contribution : 3.7954 % ||T1||/||T2|| : 5.0346 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 | | 0.441950 | | 3 1 | 2 2 | 6 | | 0.874879 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 2 1 2 | 2 11 | 82 | -0.069177 | | 3 1 1 1 | 3 2 1 2 | 3 11 | 83 | 0.065108 | | 3 1 1 1 | 4 2 1 2 | 4 11 | 84 | 0.057228 | | 3 1 1 1 | 3 2 2 2 | 7 11 | 87 | 0.042781 | | 3 1 1 1 | 4 4 1 2 | 4 13 | 100 | -0.087216 | | 3 1 1 1 | 1 4 2 2 | 5 13 | 101 | 0.065604 | | 3 1 1 1 | 3 4 2 2 | 7 13 | 103 | 0.067703 | | 3 1 1 1 | 2 5 1 2 | 2 14 | 106 | -0.041334 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9965 Printed all single excitations greater than 0.196168 Printed all double excitations greater than 0.038964 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 11.3743 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.5963 % Double Excitation Contribution : 3.4037 % ||T1||/||T2|| : 5.3273 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 | | -0.982140 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 2 1 2 | 2 11 | 82 | -0.078966 | | 3 1 1 1 | 4 4 1 2 | 4 13 | 100 | 0.063889 | | 3 1 1 1 | 2 6 2 2 | 6 15 | 118 | 0.063014 | | 3 1 1 1 | 3 6 2 2 | 7 15 | 119 | -0.067767 | | 3 1 1 1 | 1 7 1 2 | 1 16 | 121 | -0.043769 | | 3 1 1 1 | 3 7 1 2 | 3 16 | 123 | -0.059408 | | 3 1 1 1 | 4 7 1 2 | 4 16 | 124 | 0.061003 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9963 Printed all single excitations greater than 0.196567 Printed all double excitations greater than 0.036898 ******************************************************************************* -------------------------- 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.250 SYMMETRY CLASS NR. 3 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.0921077038 2.5063781175 2 0.2229555224 6.0669283819 3 0.3717299303 10.1152859557 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -7.194963860303707 @@ 3 2 -7.064116041726160 @@ 3 3 -6.915341633831915 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.5064 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.6733 % Double Excitation Contribution (+/-): 0.0040 % / 0.3227 % ||T1||/||T2|| : 17.4662 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 | | 0.761247 | | 3 1 | 2 2 | 6 | | -0.623966 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 2 1 2 | 2 11 | (-) 82 | 0.026317 | | 3 1 1 1 | 3 2 1 2 | 3 11 | (-) 83 | -0.024533 | | 3 1 1 1 | 1 2 2 2 | 5 11 | (-) 85 | -0.017830 | | 3 1 1 1 | 3 2 2 2 | 7 11 | (-) 87 | -0.018591 | | 3 1 1 1 | 4 2 2 2 | 8 11 | (-) 88 | 0.015566 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9854 Printed all single excitations greater than 0.199673 Printed all double excitations greater than 0.011432 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.0669 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0987 % Double Excitation Contribution (+/-): 0.0037 % / 0.8977 % ||T1||/||T2|| : 10.4855 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 | | 0.634867 | | 3 1 | 2 2 | 6 | | 0.758709 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 2 1 2 | 2 11 | (-) 82 | 0.043200 | | 3 1 1 1 | 3 2 1 2 | 3 11 | (-) 83 | -0.038083 | | 3 1 1 1 | 1 2 2 2 | 5 11 | (-) 85 | -0.025421 | | 3 1 1 1 | 3 2 2 2 | 7 11 | (-) 87 | -0.026031 | | 3 1 1 1 | 4 2 2 2 | 8 11 | (-) 88 | 0.021526 | | 3 1 1 1 | 4 4 1 2 | 4 13 | (-) 100 | 0.035944 | | 3 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | -0.029929 | | 3 1 1 1 | 3 4 2 2 | 7 13 | (-) 103 | -0.020217 | | 3 1 1 1 | 1 5 1 2 | 1 14 | (-) 105 | -0.019939 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9934 Printed all single excitations greater than 0.199097 Printed all double excitations greater than 0.018988 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.1153 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.5148 % Double Excitation Contribution (+/-): 0.0041 % / 0.4812 % ||T1||/||T2|| : 14.3210 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 | | -0.979626 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 6 2 2 | 6 15 | (-) 118 | -0.040077 | | 3 1 1 1 | 3 6 2 2 | 7 15 | (-) 119 | 0.030571 | | 3 1 1 1 | 1 7 1 2 | 1 16 | (-) 121 | 0.025446 | | 3 1 1 1 | 3 7 1 2 | 3 16 | (-) 123 | 0.019404 | | 3 1 1 1 | 4 7 1 2 | 4 16 | (-) 124 | -0.017155 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9816 Printed all single excitations greater than 0.199514 Printed all double excitations greater than 0.013932 ******************************************************************************* -------------------------- 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. 39 Start vector guessed from diagonal ... selected element no. 2 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 0.3914518996 10.6519480386 2 0.6416019627 17.4588775173 3 0.7485806263 20.3699150356 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -6.895619664570907 @@ 4 2 -6.645469601414200 @@ 4 3 -6.538490937785121 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.6519 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.1445 % Double Excitation Contribution : 5.8555 % ||T1||/||T2|| : 4.0097 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 | | 0.970274 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 2 2 | 5 5 | 37 | -0.089168 | | 3 2 1 1 | 2 1 2 2 | 6 5 | 38 | 0.074715 | | 3 2 1 1 | 1 2 2 2 | 5 6 | 45 | 0.074715 | | 3 2 1 1 | 2 2 2 2 | 6 6 | 46 | -0.081964 | | 4 1 1 1 | 1 5 2 2 | 2 14 | 92 | -0.099186 | | 4 1 1 1 | 1 6 1 2 | 1 15 | 93 | 0.078580 | | 4 1 1 1 | 1 7 1 2 | 1 16 | 95 | 0.084253 | | 4 1 1 1 | 1 8 1 2 | 1 17 | 97 | 0.051861 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9965 Printed all single excitations greater than 0.194056 Printed all double excitations greater than 0.048396 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.4589 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.6588 % Double Excitation Contribution : 99.3412 % ||T1||/||T2|| : 0.0814 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 | | 0.081165 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 2 2 | 5 5 | 37 | 0.995851 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9992 Printed all single excitations greater than 0.016233 Printed all double excitations greater than 0.199340 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 20.3699 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 | -0.707108 | | 3 2 1 1 | 1 2 2 2 | 5 6 | 45 | 0.707106 | +=============================================================================+ 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.139 Start vector guessed from diagonal ... selected element no. 2 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 0.3852114881 10.4821378045 2 0.6397422443 17.4082720051 3 0.7485838300 20.3700022117 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -6.901860076042558 @@ 4 2 -6.647329319825205 @@ 4 3 -6.538487734123887 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.4821 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.5437 % Double Excitation Contribution (+/-): 0.0037 % / 0.4526 % ||T1||/||T2|| : 14.7699 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 | | 0.997711 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 5 2 2 | 2 14 | (-) 92 | 0.037257 | | 4 1 1 1 | 1 6 1 2 | 1 15 | (-) 93 | -0.032210 | | 4 1 1 1 | 1 7 1 2 | 1 16 | (-) 95 | -0.027022 | | 4 1 1 1 | 1 8 1 2 | 1 17 | (-) 97 | -0.021697 | | 4 1 1 1 | 1 8 2 2 | 2 17 | (-) 98 | 0.021392 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9998 Printed all single excitations greater than 0.199543 Printed all double excitations greater than 0.013510 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.4083 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 : 20.3700 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0036 % Double Excitation Contribution (+/-): 0.0000 % / 99.9964 % ||T1||/||T2|| : 0.0060 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 | | -0.006034 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 2 2 2 | 5 6 | (-) 45 | 0.999981 | +=============================================================================+ Norm of Printed Amplitude Vector : 1.0000 Printed all single excitations greater than 0.001207 Printed all double excitations greater than 0.199996 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 : -7.2870715641307875 Iter. 1: Coupled cluster CCSD energy : -7.2956458271686122 Iter. 2: Coupled cluster CCSD energy : -7.3001995858086959 Iter. 3: Coupled cluster CCSD energy : -7.3004252588747125 Iter. 4: Coupled cluster CCSD energy : -7.3005937545429171 Iter. 5: Coupled cluster CCSD energy : -7.3005985280659589 Iter. 6: Coupled cluster CCSD energy : -7.3006333436728141 Iter. 7: Coupled cluster CCSD energy : -7.3006430496110042 Iter. 8: Coupled cluster CCSD energy : -7.3006395897512917 Iter. 9: Coupled cluster CCSD energy : -7.3006400650323826 Iter. 10: Coupled cluster CCSD energy : -7.3006402789815743 Iter. 11: Coupled cluster CCSD energy : -7.3006403290826656 Iter. 12: Coupled cluster CCSD energy : -7.3006403272326024 CCSD energy converged to within 0.10D-07 is -7.300640327233 Final 2-norm of the CC vector function: 9.74791527D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -7.2509166233 Total RSTAR energy: -7.2870715641 Total CCSD energy: -7.3006403272 +--------------------------------------------+ ! 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 0.0683742133 1.8605569869 2 0.2088902903 5.6841939477 3 0.2201692310 5.9911095367 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -7.232266113978860 @@ 1 2 -7.091750036911392 @@ 1 3 -7.080471096204367 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 1.8606 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.4136 % Double Excitation Contribution : 10.5864 % ||T1||/||T2|| : 2.9062 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 | | 0.868561 | | 1 1 | 2 2 | 11 | | -0.206480 | | 1 1 | 3 2 | 12 | | 0.304950 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 2 | 10 10 | 55 | -0.180853 | | 1 1 1 1 | 2 1 2 2 | 11 10 | 65 | 0.179817 | | 1 1 1 1 | 4 1 2 2 | 13 10 | 88 | 0.124424 | | 1 1 1 1 | 7 1 2 2 | 16 10 | 130 | -0.077484 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9882 Printed all single excitations greater than 0.189118 Printed all double excitations greater than 0.065074 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.6842 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.7546 % Double Excitation Contribution : 9.2454 % ||T1||/||T2|| : 3.1331 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 | | 0.237496 | | 1 1 | 2 2 | 11 | | 0.919841 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 2 | 10 10 | 55 | -0.069625 | | 1 1 1 1 | 2 1 2 2 | 11 10 | 65 | -0.135826 | | 1 1 1 1 | 2 2 2 2 | 11 11 | 66 | 0.171572 | | 1 1 1 1 | 4 2 2 2 | 13 11 | 89 | 0.098385 | | 1 1 1 1 | 6 2 2 2 | 15 11 | 116 | 0.085166 | | 1 1 1 1 | 7 2 2 2 | 16 11 | 131 | -0.107251 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9918 Printed all single excitations greater than 0.190530 Printed all double excitations greater than 0.060812 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 5.9911 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 86.9501 % Double Excitation Contribution : 13.0499 % ||T1||/||T2|| : 2.5813 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 | | -0.261836 | | 1 1 | 3 2 | 12 | | 0.883165 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 2 | 10 10 | 55 | 0.081117 | | 1 1 1 1 | 2 1 2 2 | 11 10 | 65 | -0.116627 | | 1 1 1 1 | 3 1 2 2 | 12 10 | 76 | -0.196446 | | 1 1 1 1 | 3 2 2 2 | 12 11 | 77 | 0.162972 | | 1 1 1 1 | 4 3 2 2 | 13 12 | 90 | 0.111114 | | 1 1 1 1 | 6 3 2 2 | 15 12 | 117 | 0.076822 | | 1 1 1 1 | 7 3 2 2 | 16 12 | 132 | -0.106359 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9815 Printed all single excitations greater than 0.186494 Printed all double excitations greater than 0.072249 -------------------------- 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 0.0500100134 1.3608416896 2 0.1855224138 5.0483216823 3 0.2165707609 5.8931901831 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -7.250630313810080 @@ 1 2 -7.115117913403299 @@ 1 3 -7.084069566348860 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 1.3608 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1601 % Double Excitation Contribution (+/-): 0.0080 % / 0.8320 % ||T1||/||T2|| : 10.8655 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 | | 0.886020 | | 1 1 | 2 2 | 11 | | -0.343012 | | 1 1 | 3 2 | 12 | | 0.253291 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 11 10 | (-) 65 | 0.039460 | | 1 1 1 1 | 3 1 2 2 | 12 10 | (-) 76 | 0.021846 | | 1 1 1 1 | 4 1 2 2 | 13 10 | (-) 88 | 0.047848 | | 1 1 1 1 | 6 1 2 2 | 15 10 | (-) 115 | 0.030474 | | 1 1 1 1 | 7 1 2 2 | 16 10 | (-) 130 | -0.033705 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9865 Printed all single excitations greater than 0.199158 Printed all double excitations greater than 0.018329 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.0483 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.1235 % Double Excitation Contribution (+/-): 0.0018 % / 2.8747 % ||T1||/||T2|| : 5.8107 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 | | 0.220003 | | 1 1 | 2 2 | 11 | | 0.870476 | | 1 1 | 3 2 | 12 | | 0.373226 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 11 10 | (-) 65 | 0.122954 | | 1 1 1 1 | 3 1 2 2 | 12 10 | (-) 76 | 0.044663 | | 1 1 1 1 | 3 2 2 2 | 12 11 | (-) 77 | -0.036702 | | 1 1 1 1 | 4 2 2 2 | 13 11 | (-) 89 | 0.044337 | | 1 1 1 1 | 6 2 2 2 | 15 11 | (-) 116 | 0.037708 | | 1 1 1 1 | 7 2 2 2 | 16 11 | (-) 131 | -0.053844 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9850 Printed all single excitations greater than 0.197102 Printed all double excitations greater than 0.033921 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 5.8932 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9435 % Double Excitation Contribution (+/-): 0.0043 % / 3.0523 % ||T1||/||T2|| : 5.6318 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 | | -0.357181 | | 1 1 | 2 2 | 11 | | -0.273794 | | 1 1 | 3 2 | 12 | | 0.869125 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 11 10 | (-) 65 | -0.074287 | | 1 1 1 1 | 3 1 2 2 | 12 10 | (-) 76 | 0.091547 | | 1 1 1 1 | 7 1 2 2 | 16 10 | (-) 130 | 0.038612 | | 1 1 1 1 | 3 2 2 2 | 12 11 | (-) 77 | -0.075100 | | 1 1 1 1 | 4 3 2 2 | 13 12 | (-) 90 | 0.056027 | | 1 1 1 1 | 6 3 2 2 | 15 12 | (-) 117 | 0.037869 | | 1 1 1 1 | 7 3 2 2 | 16 12 | (-) 132 | -0.046709 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9928 Printed all single excitations greater than 0.196920 Printed all double excitations greater than 0.034966 ******************************************************************************* -------------------------- 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 0.1261078762 3.4315698711 2 0.2293042622 6.2396863802 3 0.3710822305 10.0976611464 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -7.174532451034844 @@ 2 2 -7.071336065013457 @@ 2 3 -6.929558096778346 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.4316 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 85.3688 % Double Excitation Contribution : 14.6312 % ||T1||/||T2|| : 2.4155 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 | | 0.819791 | | 2 1 | 2 2 | 6 | | -0.425891 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 2 1 2 | 2 11 | 82 | -0.214382 | | 2 1 1 1 | 3 2 1 2 | 3 11 | 83 | 0.170330 | | 2 1 1 1 | 1 2 2 2 | 5 11 | 85 | 0.119690 | | 2 1 1 1 | 4 2 2 2 | 8 11 | 88 | -0.107183 | | 2 1 1 1 | 4 4 1 2 | 4 13 | 100 | 0.128571 | | 2 1 1 1 | 1 4 2 2 | 5 13 | 101 | -0.086470 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9891 Printed all single excitations greater than 0.184790 Printed all double excitations greater than 0.076502 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.2397 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 87.6004 % Double Excitation Contribution : 12.3996 % ||T1||/||T2|| : 2.6580 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 | | 0.431777 | | 2 1 | 2 2 | 6 | | 0.829650 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 2 1 2 | 2 11 | 82 | -0.092810 | | 2 1 1 1 | 3 2 1 2 | 3 11 | 83 | 0.100830 | | 2 1 1 1 | 4 4 1 2 | 4 13 | 100 | -0.201305 | | 2 1 1 1 | 1 4 2 2 | 5 13 | 101 | 0.139775 | | 2 1 1 1 | 3 4 2 2 | 7 13 | 103 | 0.120528 | | 2 1 1 1 | 2 5 1 2 | 2 14 | 106 | -0.091624 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9882 Printed all single excitations greater than 0.187190 Printed all double excitations greater than 0.070426 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.0977 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 9.1257 % Double Excitation Contribution : 90.8743 % ||T1||/||T2|| : 0.3169 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 | | 0.191496 | | 2 1 | 2 2 | 6 | | -0.190703 | | 2 1 | 3 2 | 7 | | 0.127927 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 2 1 2 | 2 11 | 82 | 0.531307 | | 2 1 1 1 | 3 2 1 2 | 3 11 | 83 | -0.213914 | | 2 1 1 1 | 4 2 1 2 | 4 11 | 84 | 0.202638 | | 2 1 1 1 | 4 4 1 2 | 4 13 | 100 | -0.535092 | | 2 1 1 1 | 1 4 2 2 | 5 13 | 101 | 0.194596 | | 2 1 1 1 | 2 6 2 2 | 6 15 | 118 | 0.324426 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9423 Printed all single excitations greater than 0.060417 Printed all double excitations greater than 0.190656 ******************************************************************************* -------------------------- 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 0.0934683142 2.5434022100 2 0.2168921106 5.9019345547 3 0.3217966064 8.7565310944 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -7.207172013002439 @@ 2 2 -7.083748216594633 @@ 2 3 -6.978843720827347 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.5434 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2510 % Double Excitation Contribution (+/-): 0.0041 % / 1.7448 % ||T1||/||T2|| : 7.4951 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 | | 0.771668 | | 2 1 | 2 2 | 6 | | -0.602111 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 2 1 2 | 2 11 | (-) 82 | 0.071426 | | 2 1 1 1 | 3 2 1 2 | 3 11 | (-) 83 | -0.059886 | | 2 1 1 1 | 1 2 2 2 | 5 11 | (-) 85 | -0.039110 | | 2 1 1 1 | 3 2 2 2 | 7 11 | (-) 87 | -0.029959 | | 2 1 1 1 | 4 2 2 2 | 8 11 | (-) 88 | 0.037866 | | 2 1 1 1 | 4 4 1 2 | 4 13 | (-) 100 | -0.043040 | | 2 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | 0.033028 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9867 Printed all single excitations greater than 0.198243 Printed all double excitations greater than 0.026450 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.9019 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8033 % Double Excitation Contribution (+/-): 0.0027 % / 3.1939 % ||T1||/||T2|| : 5.5030 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 | | 0.591319 | | 2 1 | 2 2 | 6 | | 0.778575 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 2 1 2 | 2 11 | (-) 82 | 0.084199 | | 2 1 1 1 | 3 2 1 2 | 3 11 | (-) 83 | -0.071456 | | 2 1 1 1 | 1 2 2 2 | 5 11 | (-) 85 | -0.045975 | | 2 1 1 1 | 3 2 2 2 | 7 11 | (-) 87 | -0.036283 | | 2 1 1 1 | 4 2 2 2 | 8 11 | (-) 88 | 0.054012 | | 2 1 1 1 | 4 4 1 2 | 4 13 | (-) 100 | 0.072541 | | 2 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | -0.060895 | | 2 1 1 1 | 3 4 2 2 | 7 13 | (-) 103 | -0.038791 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9924 Printed all single excitations greater than 0.196777 Printed all double excitations greater than 0.035758 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.7565 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 11.7076 % Double Excitation Contribution (+/-): 0.0214 % / 88.2709 % ||T1||/||T2|| : 0.3641 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 | | 0.296796 | | 2 1 | 2 2 | 6 | | -0.152586 | | 2 1 | 3 2 | 7 | | -0.071548 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 2 1 2 | 2 11 | (-) 82 | -0.512729 | | 2 1 1 1 | 3 2 1 2 | 3 11 | (-) 83 | 0.245962 | | 2 1 1 1 | 4 2 1 2 | 4 11 | (-) 84 | -0.197717 | | 2 1 1 1 | 4 4 1 2 | 4 13 | (-) 100 | 0.545410 | | 2 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | -0.252642 | | 2 1 1 1 | 2 6 2 2 | 6 15 | (-) 118 | -0.223856 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9436 Printed all single excitations greater than 0.068433 Printed all double excitations greater than 0.187928 ******************************************************************************* -------------------------- 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 0.1261078762 3.4315698711 2 0.2293042622 6.2396863802 3 0.3710822305 10.0976611464 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -7.174532451034843 @@ 3 2 -7.071336065013460 @@ 3 3 -6.929558096778349 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.4316 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 85.3688 % Double Excitation Contribution : 14.6312 % ||T1||/||T2|| : 2.4155 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 | | 0.819791 | | 3 1 | 2 2 | 6 | | -0.425891 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 2 1 2 | 2 11 | 82 | -0.214382 | | 3 1 1 1 | 3 2 1 2 | 3 11 | 83 | 0.170330 | | 3 1 1 1 | 1 2 2 2 | 5 11 | 85 | 0.119690 | | 3 1 1 1 | 4 2 2 2 | 8 11 | 88 | -0.107183 | | 3 1 1 1 | 4 4 1 2 | 4 13 | 100 | 0.128571 | | 3 1 1 1 | 1 4 2 2 | 5 13 | 101 | -0.086470 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9891 Printed all single excitations greater than 0.184790 Printed all double excitations greater than 0.076502 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.2397 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 87.6004 % Double Excitation Contribution : 12.3996 % ||T1||/||T2|| : 2.6580 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 | | 0.431777 | | 3 1 | 2 2 | 6 | | 0.829650 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 2 1 2 | 2 11 | 82 | -0.092810 | | 3 1 1 1 | 3 2 1 2 | 3 11 | 83 | 0.100830 | | 3 1 1 1 | 4 4 1 2 | 4 13 | 100 | -0.201305 | | 3 1 1 1 | 1 4 2 2 | 5 13 | 101 | 0.139775 | | 3 1 1 1 | 3 4 2 2 | 7 13 | 103 | 0.120528 | | 3 1 1 1 | 2 5 1 2 | 2 14 | 106 | -0.091624 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9882 Printed all single excitations greater than 0.187190 Printed all double excitations greater than 0.070426 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.0977 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 9.1257 % Double Excitation Contribution : 90.8743 % ||T1||/||T2|| : 0.3169 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 | | 0.191496 | | 3 1 | 2 2 | 6 | | -0.190703 | | 3 1 | 3 2 | 7 | | 0.127927 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 2 1 2 | 2 11 | 82 | 0.531307 | | 3 1 1 1 | 3 2 1 2 | 3 11 | 83 | -0.213914 | | 3 1 1 1 | 4 2 1 2 | 4 11 | 84 | 0.202638 | | 3 1 1 1 | 4 4 1 2 | 4 13 | 100 | -0.535092 | | 3 1 1 1 | 1 4 2 2 | 5 13 | 101 | 0.194596 | | 3 1 1 1 | 2 6 2 2 | 6 15 | 118 | 0.324426 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9423 Printed all single excitations greater than 0.060417 Printed all double excitations greater than 0.190656 ******************************************************************************* -------------------------- 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 0.0934683142 2.5434022100 2 0.2168921106 5.9019345547 3 0.3217966064 8.7565310944 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -7.207172013002438 @@ 3 2 -7.083748216594634 @@ 3 3 -6.978843720827347 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.5434 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2510 % Double Excitation Contribution (+/-): 0.0041 % / 1.7448 % ||T1||/||T2|| : 7.4951 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 | | 0.771668 | | 3 1 | 2 2 | 6 | | -0.602111 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 2 1 2 | 2 11 | (-) 82 | 0.071426 | | 3 1 1 1 | 3 2 1 2 | 3 11 | (-) 83 | -0.059886 | | 3 1 1 1 | 1 2 2 2 | 5 11 | (-) 85 | -0.039110 | | 3 1 1 1 | 3 2 2 2 | 7 11 | (-) 87 | -0.029959 | | 3 1 1 1 | 4 2 2 2 | 8 11 | (-) 88 | 0.037866 | | 3 1 1 1 | 4 4 1 2 | 4 13 | (-) 100 | -0.043040 | | 3 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | 0.033028 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9867 Printed all single excitations greater than 0.198243 Printed all double excitations greater than 0.026450 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.9019 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8033 % Double Excitation Contribution (+/-): 0.0027 % / 3.1939 % ||T1||/||T2|| : 5.5030 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 | | 0.591319 | | 3 1 | 2 2 | 6 | | 0.778575 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 2 1 2 | 2 11 | (-) 82 | 0.084199 | | 3 1 1 1 | 3 2 1 2 | 3 11 | (-) 83 | -0.071456 | | 3 1 1 1 | 1 2 2 2 | 5 11 | (-) 85 | -0.045975 | | 3 1 1 1 | 3 2 2 2 | 7 11 | (-) 87 | -0.036283 | | 3 1 1 1 | 4 2 2 2 | 8 11 | (-) 88 | 0.054012 | | 3 1 1 1 | 4 4 1 2 | 4 13 | (-) 100 | 0.072541 | | 3 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | -0.060895 | | 3 1 1 1 | 3 4 2 2 | 7 13 | (-) 103 | -0.038791 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9924 Printed all single excitations greater than 0.196777 Printed all double excitations greater than 0.035758 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.7565 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 11.7076 % Double Excitation Contribution (+/-): 0.0214 % / 88.2709 % ||T1||/||T2|| : 0.3641 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 | | 0.296796 | | 3 1 | 2 2 | 6 | | -0.152586 | | 3 1 | 3 2 | 7 | | -0.071548 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 2 1 2 | 2 11 | (-) 82 | -0.512729 | | 3 1 1 1 | 3 2 1 2 | 3 11 | (-) 83 | 0.245962 | | 3 1 1 1 | 4 2 1 2 | 4 11 | (-) 84 | -0.197717 | | 3 1 1 1 | 4 4 1 2 | 4 13 | (-) 100 | 0.545410 | | 3 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | -0.252642 | | 3 1 1 1 | 2 6 2 2 | 6 15 | (-) 118 | -0.223856 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9436 Printed all single excitations greater than 0.068433 Printed all double excitations greater than 0.187928 ******************************************************************************* -------------------------- 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 0.3419499445 9.3049313212 2 0.4188807155 11.3983240875 3 0.5026939627 13.6789985598 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -6.958690382702120 @@ 4 2 -6.881759611737753 @@ 4 3 -6.797946364505637 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.3049 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 43.3594 % Double Excitation Contribution : 56.6406 % ||T1||/||T2|| : 0.8749 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 | | 0.658473 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 2 2 | 5 5 | 37 | -0.325264 | | 3 2 1 1 | 2 1 2 2 | 6 5 | 38 | 0.351172 | | 3 2 1 1 | 1 2 2 2 | 5 6 | 45 | 0.351172 | | 3 2 1 1 | 2 2 2 2 | 6 6 | 46 | -0.343911 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9509 Printed all single excitations greater than 0.131696 Printed all double excitations greater than 0.150520 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.3983 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 40.7209 % Double Excitation Contribution : 59.2791 % ||T1||/||T2|| : 0.8288 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 | | 0.638129 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 2 2 | 5 5 | 37 | 0.365741 | | 3 2 1 1 | 2 1 2 2 | 6 5 | 38 | -0.327177 | | 3 2 1 1 | 1 2 2 2 | 5 6 | 45 | -0.327177 | | 3 2 1 1 | 2 2 2 2 | 6 6 | 46 | 0.209512 | | 4 1 1 1 | 1 5 2 2 | 2 14 | 92 | -0.291902 | | 4 1 1 1 | 1 6 1 2 | 1 15 | 93 | 0.208597 | | 4 1 1 1 | 1 7 1 2 | 1 16 | 95 | 0.169554 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9780 Printed all single excitations greater than 0.127626 Printed all double excitations greater than 0.153986 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.6790 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 | -0.671990 | | 3 2 1 1 | 1 2 2 2 | 5 6 | 45 | 0.671990 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9503 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 0.3605432830 9.8108817968 2 0.3784955538 10.2993879363 3 0.5075547448 13.8112671685 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -6.940097044277675 @@ 4 2 -6.922144773427889 @@ 4 3 -6.793085582428022 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.8109 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0000 % Double Excitation Contribution (+/-): 0.0155 % / 99.9845 % ||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 | 0.464386 | | 3 2 1 1 | 2 1 2 2 | 6 5 | (-) 38 | -0.481522 | | 3 2 1 1 | 1 2 2 2 | 5 6 | (-) 45 | -0.481522 | | 3 2 1 1 | 2 2 2 2 | 6 6 | (-) 46 | 0.446469 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9374 Printed all single excitations greater than 0.001000 Printed all double excitations greater than 0.200000 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.2994 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.0178 % Double Excitation Contribution (+/-): 0.0028 % / 2.9794 % ||T1||/||T2|| : 5.7037 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 | | 0.984972 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 5 2 2 | 2 14 | (-) 92 | 0.109596 | | 4 1 1 1 | 1 6 1 2 | 1 15 | (-) 93 | -0.088622 | | 4 1 1 1 | 1 7 1 2 | 1 16 | (-) 95 | -0.060391 | | 4 1 1 1 | 1 8 1 2 | 1 17 | (-) 97 | -0.037143 | | 4 1 1 1 | 1 8 2 2 | 2 17 | (-) 98 | 0.054818 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9990 Printed all single excitations greater than 0.196995 Printed all double excitations greater than 0.034538 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.8113 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.8520 % Double Excitation Contribution (+/-): 0.0076 % / 99.1404 % ||T1||/||T2|| : 0.0927 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 | | -0.092306 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 2 2 | 6 5 | (-) 38 | -0.668173 | | 3 2 1 1 | 1 2 2 2 | 5 6 | (-) 45 | 0.668166 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9494 Printed all single excitations greater than 0.018461 Printed all double excitations greater than 0.199146 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 : -7.3006403272326024 Iter. 1: Coupled cluster CC3 energy : -7.3007773354725884 Iter. 2: Coupled cluster CC3 energy : -7.3008233644843816 Iter. 3: Coupled cluster CC3 energy : -7.3008455970006452 Iter. 4: Coupled cluster CC3 energy : -7.3008499718017452 Iter. 5: Coupled cluster CC3 energy : -7.3008514074264390 Iter. 6: Coupled cluster CC3 energy : -7.3008511133428202 Iter. 7: Coupled cluster CC3 energy : -7.3008511975408279 Iter. 8: Coupled cluster CC3 energy : -7.3008512838828254 Iter. 9: Coupled cluster CC3 energy : -7.3008513006715061 Iter. 10: Coupled cluster CC3 energy : -7.3008513134507265 Iter. 11: Coupled cluster CC3 energy : -7.3008513144002976 CC3 energy converged to within 0.10D-07 is -7.300851314400 Final 2-norm of the CC vector function: 1.02447155D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -7.2509166233 Total RSTAR energy: -7.3006403272 Total CC3 energy: -7.3008513144 +--------------------------------------------+ ! 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= 0.220169 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.0676707719 1.8414153730 2 0.2084708987 5.6727817220 3 0.2197047765 5.9784710864 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -7.233180542535133 @@ 1 2 -7.092380415669804 @@ 1 3 -7.081146537888953 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 1.8414 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 88.9924 % Double Excitation Contribution : 11.0076 % ||T1||/||T2|| : 2.8433 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 | | 0.866469 | | 1 1 | 2 2 | 11 | | -0.206740 | | 1 1 | 3 2 | 12 | | 0.303865 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 2 | 10 10 | 55 | -0.185268 | | 1 1 1 1 | 2 1 2 2 | 11 10 | 65 | 0.183854 | | 1 1 1 1 | 4 1 2 2 | 13 10 | 88 | 0.126331 | | 1 1 1 1 | 7 1 2 2 | 16 10 | 130 | -0.078424 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9880 Printed all single excitations greater than 0.188672 Printed all double excitations greater than 0.066355 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.6728 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.4450 % Double Excitation Contribution : 9.5550 % ||T1||/||T2|| : 3.0766 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 | | 0.236285 | | 1 1 | 2 2 | 11 | | 0.918894 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 2 | 10 10 | 55 | -0.070625 | | 1 1 1 1 | 2 1 2 2 | 11 10 | 65 | -0.140492 | | 1 1 1 1 | 2 2 2 2 | 11 11 | 66 | 0.174813 | | 1 1 1 1 | 4 2 2 2 | 13 11 | 89 | 0.099514 | | 1 1 1 1 | 6 2 2 2 | 15 11 | 116 | 0.085582 | | 1 1 1 1 | 7 2 2 2 | 16 11 | 131 | -0.108667 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9922 Printed all single excitations greater than 0.190205 Printed all double excitations greater than 0.061822 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 5.9785 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 86.5518 % Double Excitation Contribution : 13.4482 % ||T1||/||T2|| : 2.5369 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 | | -0.260715 | | 1 1 | 3 2 | 12 | | 0.881438 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 2 | 10 10 | 55 | 0.083236 | | 1 1 1 1 | 2 1 2 2 | 11 10 | 65 | -0.119503 | | 1 1 1 1 | 3 1 2 2 | 12 10 | 76 | -0.200302 | | 1 1 1 1 | 3 2 2 2 | 12 11 | 77 | 0.164829 | | 1 1 1 1 | 4 3 2 2 | 13 12 | 90 | 0.112266 | | 1 1 1 1 | 6 3 2 2 | 15 12 | 117 | 0.076647 | | 1 1 1 1 | 7 3 2 2 | 16 12 | 132 | -0.106916 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9815 Printed all single excitations greater than 0.186066 Printed all double excitations greater than 0.073344 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= 0.219705 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.067671 1.841417 2 0.208471 5.672783 3 0.219705 5.978472 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 -7.081146486408772 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 1.8414 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 88.9924 % Double Excitation Contribution : 11.0076 % ||T1||/||T2|| : 2.8433 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 | | 0.866469 | | 1 1 | 2 2 | 11 | | -0.206740 | | 1 1 | 3 2 | 12 | | 0.303865 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 2 | 10 10 | 55 | -0.185268 | | 1 1 1 1 | 2 1 2 2 | 11 10 | 65 | 0.183854 | | 1 1 1 1 | 4 1 2 2 | 13 10 | 88 | 0.126331 | | 1 1 1 1 | 7 1 2 2 | 16 10 | 130 | -0.078424 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9880 Printed all single excitations greater than 0.188672 Printed all double excitations greater than 0.066355 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.6728 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.4450 % Double Excitation Contribution : 9.5550 % ||T1||/||T2|| : 3.0766 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 | | 0.236285 | | 1 1 | 2 2 | 11 | | 0.918894 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 2 | 10 10 | 55 | -0.070625 | | 1 1 1 1 | 2 1 2 2 | 11 10 | 65 | -0.140492 | | 1 1 1 1 | 2 2 2 2 | 11 11 | 66 | 0.174813 | | 1 1 1 1 | 4 2 2 2 | 13 11 | 89 | 0.099514 | | 1 1 1 1 | 6 2 2 2 | 15 11 | 116 | 0.085582 | | 1 1 1 1 | 7 2 2 2 | 16 11 | 131 | -0.108667 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9922 Printed all single excitations greater than 0.190205 Printed all double excitations greater than 0.061822 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 5.9785 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 86.5518 % Double Excitation Contribution : 13.4482 % ||T1||/||T2|| : 2.5369 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 | | -0.260715 | | 1 1 | 3 2 | 12 | | 0.881438 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 2 | 10 10 | 55 | 0.083236 | | 1 1 1 1 | 2 1 2 2 | 11 10 | 65 | -0.119503 | | 1 1 1 1 | 3 1 2 2 | 12 10 | 76 | -0.200302 | | 1 1 1 1 | 3 2 2 2 | 12 11 | 77 | 0.164829 | | 1 1 1 1 | 4 3 2 2 | 13 12 | 90 | 0.112266 | | 1 1 1 1 | 6 3 2 2 | 15 12 | 117 | 0.076647 | | 1 1 1 1 | 7 3 2 2 | 16 12 | 132 | -0.106916 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9815 Printed all single excitations greater than 0.186066 Printed all double excitations greater than 0.073344 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= 0.208471 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.067672 1.841456 2 0.208472 5.672808 Converged root to diff. -0.000001 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -7.092379467902054 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 1.8415 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 88.9924 % Double Excitation Contribution : 11.0076 % ||T1||/||T2|| : 2.8433 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 | | 0.866470 | | 1 1 | 2 2 | 11 | | -0.206738 | | 1 1 | 3 2 | 12 | | 0.303865 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 2 | 10 10 | 55 | -0.185268 | | 1 1 1 1 | 2 1 2 2 | 11 10 | 65 | 0.183854 | | 1 1 1 1 | 4 1 2 2 | 13 10 | 88 | 0.126331 | | 1 1 1 1 | 7 1 2 2 | 16 10 | 130 | -0.078424 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9880 Printed all single excitations greater than 0.188672 Printed all double excitations greater than 0.066355 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.6728 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.4450 % Double Excitation Contribution : 9.5550 % ||T1||/||T2|| : 3.0766 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 | | 0.236283 | | 1 1 | 2 2 | 11 | | 0.918894 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 2 | 10 10 | 55 | -0.070625 | | 1 1 1 1 | 2 1 2 2 | 11 10 | 65 | -0.140492 | | 1 1 1 1 | 2 2 2 2 | 11 11 | 66 | 0.174813 | | 1 1 1 1 | 4 2 2 2 | 13 11 | 89 | 0.099514 | | 1 1 1 1 | 6 2 2 2 | 15 11 | 116 | 0.085582 | | 1 1 1 1 | 7 2 2 2 | 16 11 | 131 | -0.108667 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9922 Printed all single excitations greater than 0.190205 Printed all double excitations greater than 0.061822 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.067672 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.067693 1.842022 Converged root to diff. -0.000021 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -7.233158256026314 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 1.8420 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.0002 % Double Excitation Contribution : 10.9998 % ||T1||/||T2|| : 2.8445 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 | | 0.866509 | | 1 1 | 2 2 | 11 | | -0.206736 | | 1 1 | 3 2 | 12 | | 0.303881 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 2 | 10 10 | 55 | -0.185174 | | 1 1 1 1 | 2 1 2 2 | 11 10 | 65 | 0.183776 | | 1 1 1 1 | 4 1 2 2 | 13 10 | 88 | 0.126319 | | 1 1 1 1 | 7 1 2 2 | 16 10 | 130 | -0.078426 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9880 Printed all single excitations greater than 0.188680 Printed all double excitations greater than 0.066332 -------------------------- 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= 0.216571 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.0499393793 1.3589196384 2 0.1852381429 5.0405862759 3 0.2161949688 5.8829643610 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -7.250911935060800 @@ 1 2 -7.115613171532953 @@ 1 3 -7.084656345572713 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 1.3589 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1414 % Double Excitation Contribution (+/-): 0.0082 % / 0.8504 % ||T1||/||T2|| : 10.7456 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 | | 0.885979 | | 1 1 | 2 2 | 11 | | -0.342581 | | 1 1 | 3 2 | 12 | | 0.253748 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 11 10 | (-) 65 | 0.040052 | | 1 1 1 1 | 3 1 2 2 | 12 10 | (-) 76 | 0.022356 | | 1 1 1 1 | 4 1 2 2 | 13 10 | (-) 88 | 0.048428 | | 1 1 1 1 | 6 1 2 2 | 15 10 | (-) 115 | 0.030754 | | 1 1 1 1 | 7 1 2 2 | 16 10 | (-) 130 | -0.033755 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9865 Printed all single excitations greater than 0.199140 Printed all double excitations greater than 0.018532 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.0406 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.0123 % Double Excitation Contribution (+/-): 0.0019 % / 2.9859 % ||T1||/||T2|| : 5.6982 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 | | 0.219042 | | 1 1 | 2 2 | 11 | | 0.870959 | | 1 1 | 3 2 | 12 | | 0.371171 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 11 10 | (-) 65 | 0.126004 | | 1 1 1 1 | 3 1 2 2 | 12 10 | (-) 76 | 0.045595 | | 1 1 1 1 | 3 2 2 2 | 12 11 | (-) 77 | -0.038025 | | 1 1 1 1 | 4 2 2 2 | 13 11 | (-) 89 | 0.044863 | | 1 1 1 1 | 6 2 2 2 | 15 11 | (-) 116 | 0.037685 | | 1 1 1 1 | 7 2 2 2 | 16 11 | (-) 131 | -0.054332 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9849 Printed all single excitations greater than 0.196990 Printed all double excitations greater than 0.034570 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 5.8830 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8284 % Double Excitation Contribution (+/-): 0.0044 % / 3.1672 % ||T1||/||T2|| : 5.5254 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 | | -0.356919 | | 1 1 | 2 2 | 11 | | -0.272614 | | 1 1 | 3 2 | 12 | | 0.868965 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 11 10 | (-) 65 | -0.075595 | | 1 1 1 1 | 3 1 2 2 | 12 10 | (-) 76 | 0.094408 | | 1 1 1 1 | 7 1 2 2 | 16 10 | (-) 130 | 0.039142 | | 1 1 1 1 | 3 2 2 2 | 12 11 | (-) 77 | -0.076516 | | 1 1 1 1 | 4 3 2 2 | 13 12 | (-) 90 | 0.056786 | | 1 1 1 1 | 6 3 2 2 | 15 12 | (-) 117 | 0.038027 | | 1 1 1 1 | 7 3 2 2 | 16 12 | (-) 132 | -0.047147 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9928 Printed all single excitations greater than 0.196803 Printed all double excitations greater than 0.035618 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= 0.216195 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.049939 1.358920 2 0.185238 5.040587 3 0.216195 5.882965 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 -7.084656335698680 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 1.3589 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1414 % Double Excitation Contribution (+/-): 0.0082 % / 0.8504 % ||T1||/||T2|| : 10.7456 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 | | 0.885979 | | 1 1 | 2 2 | 11 | | -0.342581 | | 1 1 | 3 2 | 12 | | 0.253748 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 11 10 | (-) 65 | 0.040052 | | 1 1 1 1 | 3 1 2 2 | 12 10 | (-) 76 | 0.022356 | | 1 1 1 1 | 4 1 2 2 | 13 10 | (-) 88 | 0.048428 | | 1 1 1 1 | 6 1 2 2 | 15 10 | (-) 115 | 0.030754 | | 1 1 1 1 | 7 1 2 2 | 16 10 | (-) 130 | -0.033755 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9865 Printed all single excitations greater than 0.199140 Printed all double excitations greater than 0.018532 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.0406 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.0123 % Double Excitation Contribution (+/-): 0.0019 % / 2.9859 % ||T1||/||T2|| : 5.6982 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 | | 0.219042 | | 1 1 | 2 2 | 11 | | 0.870959 | | 1 1 | 3 2 | 12 | | 0.371171 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 11 10 | (-) 65 | 0.126004 | | 1 1 1 1 | 3 1 2 2 | 12 10 | (-) 76 | 0.045595 | | 1 1 1 1 | 3 2 2 2 | 12 11 | (-) 77 | -0.038025 | | 1 1 1 1 | 4 2 2 2 | 13 11 | (-) 89 | 0.044863 | | 1 1 1 1 | 6 2 2 2 | 15 11 | (-) 116 | 0.037685 | | 1 1 1 1 | 7 2 2 2 | 16 11 | (-) 131 | -0.054332 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9849 Printed all single excitations greater than 0.196990 Printed all double excitations greater than 0.034570 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 5.8830 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8284 % Double Excitation Contribution (+/-): 0.0044 % / 3.1672 % ||T1||/||T2|| : 5.5254 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 | | -0.356919 | | 1 1 | 2 2 | 11 | | -0.272614 | | 1 1 | 3 2 | 12 | | 0.868965 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 11 10 | (-) 65 | -0.075595 | | 1 1 1 1 | 3 1 2 2 | 12 10 | (-) 76 | 0.094408 | | 1 1 1 1 | 7 1 2 2 | 16 10 | (-) 130 | 0.039142 | | 1 1 1 1 | 3 2 2 2 | 12 11 | (-) 77 | -0.076516 | | 1 1 1 1 | 4 3 2 2 | 13 12 | (-) 90 | 0.056786 | | 1 1 1 1 | 6 3 2 2 | 15 12 | (-) 117 | 0.038027 | | 1 1 1 1 | 7 3 2 2 | 16 12 | (-) 132 | -0.047147 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9928 Printed all single excitations greater than 0.196803 Printed all double excitations greater than 0.035618 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= 0.185238 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.049940 1.358927 2 0.185239 5.040609 Converged root to diff. -0.000001 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -7.115612341127319 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 1.3589 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1414 % Double Excitation Contribution (+/-): 0.0082 % / 0.8504 % ||T1||/||T2|| : 10.7456 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 | | 0.885979 | | 1 1 | 2 2 | 11 | | -0.342582 | | 1 1 | 3 2 | 12 | | 0.253748 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 11 10 | (-) 65 | 0.040052 | | 1 1 1 1 | 3 1 2 2 | 12 10 | (-) 76 | 0.022356 | | 1 1 1 1 | 4 1 2 2 | 13 10 | (-) 88 | 0.048428 | | 1 1 1 1 | 6 1 2 2 | 15 10 | (-) 115 | 0.030754 | | 1 1 1 1 | 7 1 2 2 | 16 10 | (-) 130 | -0.033755 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9865 Printed all single excitations greater than 0.199140 Printed all double excitations greater than 0.018532 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.0406 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.0123 % Double Excitation Contribution (+/-): 0.0019 % / 2.9859 % ||T1||/||T2|| : 5.6982 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 | | 0.219041 | | 1 1 | 2 2 | 11 | | 0.870959 | | 1 1 | 3 2 | 12 | | 0.371171 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 11 10 | (-) 65 | 0.126004 | | 1 1 1 1 | 3 1 2 2 | 12 10 | (-) 76 | 0.045595 | | 1 1 1 1 | 3 2 2 2 | 12 11 | (-) 77 | -0.038025 | | 1 1 1 1 | 4 2 2 2 | 13 11 | (-) 89 | 0.044863 | | 1 1 1 1 | 6 2 2 2 | 15 11 | (-) 116 | 0.037685 | | 1 1 1 1 | 7 2 2 2 | 16 11 | (-) 131 | -0.054332 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9849 Printed all single excitations greater than 0.196990 Printed all double excitations greater than 0.034570 Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.049940 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.049941 1.358960 Converged root to diff. -0.000001 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -7.250910435096372 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 1.3590 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1414 % Double Excitation Contribution (+/-): 0.0082 % / 0.8504 % ||T1||/||T2|| : 10.7456 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 | | 0.885979 | | 1 1 | 2 2 | 11 | | -0.342582 | | 1 1 | 3 2 | 12 | | 0.253748 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 11 10 | (-) 65 | 0.040052 | | 1 1 1 1 | 3 1 2 2 | 12 10 | (-) 76 | 0.022356 | | 1 1 1 1 | 4 1 2 2 | 13 10 | (-) 88 | 0.048428 | | 1 1 1 1 | 6 1 2 2 | 15 10 | (-) 115 | 0.030754 | | 1 1 1 1 | 7 1 2 2 | 16 10 | (-) 130 | -0.033755 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9865 Printed all single excitations greater than 0.199140 Printed all double excitations greater than 0.018532 ******************************************************************************* -------------------------- 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= 0.371082 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1254503442 3.4136775148 2 0.2288121472 6.2262952493 3 0.3640428616 9.9061101762 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -7.175400970217454 @@ 2 2 -7.072039167202139 @@ 2 3 -6.936808452788684 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.4137 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 84.8493 % Double Excitation Contribution : 15.1507 % ||T1||/||T2|| : 2.3665 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 | | 0.816864 | | 2 1 | 2 2 | 6 | | -0.425411 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 2 1 2 | 2 11 | 82 | -0.219515 | | 2 1 1 1 | 3 2 1 2 | 3 11 | 83 | 0.173136 | | 2 1 1 1 | 1 2 2 2 | 5 11 | 85 | 0.120539 | | 2 1 1 1 | 4 2 2 2 | 8 11 | 88 | -0.107836 | | 2 1 1 1 | 4 4 1 2 | 4 13 | 100 | 0.132477 | | 2 1 1 1 | 1 4 2 2 | 5 13 | 101 | -0.088498 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9889 Printed all single excitations greater than 0.184227 Printed all double excitations greater than 0.077848 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.2263 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 87.1485 % Double Excitation Contribution : 12.8515 % ||T1||/||T2|| : 2.6041 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 | | 0.432475 | | 2 1 | 2 2 | 6 | | 0.826560 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 2 1 2 | 2 11 | 82 | -0.094064 | | 2 1 1 1 | 3 2 1 2 | 3 11 | 83 | 0.102296 | | 2 1 1 1 | 4 4 1 2 | 4 13 | 100 | -0.207314 | | 2 1 1 1 | 1 4 2 2 | 5 13 | 101 | 0.142471 | | 2 1 1 1 | 3 4 2 2 | 7 13 | 103 | 0.121456 | | 2 1 1 1 | 2 5 1 2 | 2 14 | 106 | -0.092231 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9880 Printed all single excitations greater than 0.186707 Printed all double excitations greater than 0.071698 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.9061 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 9.0530 % Double Excitation Contribution : 90.9470 % ||T1||/||T2|| : 0.3155 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 | | 0.195009 | | 2 1 | 2 2 | 6 | | -0.195737 | | 2 1 | 3 2 | 7 | | 0.111389 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 2 1 2 | 2 11 | 82 | 0.532722 | | 2 1 1 1 | 3 2 1 2 | 3 11 | 83 | -0.212269 | | 2 1 1 1 | 4 2 1 2 | 4 11 | 84 | 0.208217 | | 2 1 1 1 | 4 4 1 2 | 4 13 | 100 | -0.532374 | | 2 1 1 1 | 2 6 2 2 | 6 15 | 118 | 0.325780 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9222 Printed all single excitations greater than 0.060176 Printed all double excitations greater than 0.190732 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= 0.364043 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.125451 3.413707 2 0.228813 6.226320 3 0.364053 9.906394 Converged root to diff. -0.000010 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 3 -6.936798037370279 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.4137 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 84.8498 % Double Excitation Contribution : 15.1502 % ||T1||/||T2|| : 2.3666 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 | | 0.816867 | | 2 1 | 2 2 | 6 | | -0.425412 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 2 1 2 | 2 11 | 82 | -0.219510 | | 2 1 1 1 | 3 2 1 2 | 3 11 | 83 | 0.173134 | | 2 1 1 1 | 1 2 2 2 | 5 11 | 85 | 0.120538 | | 2 1 1 1 | 4 2 2 2 | 8 11 | 88 | -0.107836 | | 2 1 1 1 | 4 4 1 2 | 4 13 | 100 | 0.132472 | | 2 1 1 1 | 1 4 2 2 | 5 13 | 101 | -0.088496 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9889 Printed all single excitations greater than 0.184228 Printed all double excitations greater than 0.077847 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.2263 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 87.1486 % Double Excitation Contribution : 12.8514 % ||T1||/||T2|| : 2.6041 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 | | 0.432472 | | 2 1 | 2 2 | 6 | | 0.826562 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 2 1 2 | 2 11 | 82 | -0.094067 | | 2 1 1 1 | 3 2 1 2 | 3 11 | 83 | 0.102297 | | 2 1 1 1 | 4 4 1 2 | 4 13 | 100 | -0.207310 | | 2 1 1 1 | 1 4 2 2 | 5 13 | 101 | 0.142469 | | 2 1 1 1 | 3 4 2 2 | 7 13 | 103 | 0.121456 | | 2 1 1 1 | 2 5 1 2 | 2 14 | 106 | -0.092231 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9880 Printed all single excitations greater than 0.186707 Printed all double excitations greater than 0.071698 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.9064 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 9.0525 % Double Excitation Contribution : 90.9475 % ||T1||/||T2|| : 0.3155 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 | | 0.195003 | | 2 1 | 2 2 | 6 | | -0.195728 | | 2 1 | 3 2 | 7 | | 0.111389 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 2 1 2 | 2 11 | 82 | 0.532723 | | 2 1 1 1 | 3 2 1 2 | 3 11 | 83 | -0.212270 | | 2 1 1 1 | 4 2 1 2 | 4 11 | 84 | 0.208217 | | 2 1 1 1 | 4 4 1 2 | 4 13 | 100 | -0.532376 | | 2 1 1 1 | 2 6 2 2 | 6 15 | 118 | 0.325780 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9222 Printed all single excitations greater than 0.060175 Printed all double excitations greater than 0.190733 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= 0.228813 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.125471 3.414250 2 0.228829 6.226750 Converged root to diff. -0.000016 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -7.072022442255113 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.4142 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 84.8587 % Double Excitation Contribution : 15.1413 % ||T1||/||T2|| : 2.3674 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 | | 0.816922 | | 2 1 | 2 2 | 6 | | -0.425411 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 2 1 2 | 2 11 | 82 | -0.219416 | | 2 1 1 1 | 3 2 1 2 | 3 11 | 83 | 0.173091 | | 2 1 1 1 | 1 2 2 2 | 5 11 | 85 | 0.120515 | | 2 1 1 1 | 4 2 2 2 | 8 11 | 88 | -0.107838 | | 2 1 1 1 | 4 4 1 2 | 4 13 | 100 | 0.132400 | | 2 1 1 1 | 1 4 2 2 | 5 13 | 101 | -0.088473 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9889 Printed all single excitations greater than 0.184238 Printed all double excitations greater than 0.077824 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.2268 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 87.1556 % Double Excitation Contribution : 12.8444 % ||T1||/||T2|| : 2.6049 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 | | 0.432457 | | 2 1 | 2 2 | 6 | | 0.826611 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 2 1 2 | 2 11 | 82 | -0.094024 | | 2 1 1 1 | 3 2 1 2 | 3 11 | 83 | 0.102268 | | 2 1 1 1 | 4 4 1 2 | 4 13 | 100 | -0.207230 | | 2 1 1 1 | 1 4 2 2 | 5 13 | 101 | 0.142434 | | 2 1 1 1 | 3 4 2 2 | 7 13 | 103 | 0.121434 | | 2 1 1 1 | 2 5 1 2 | 2 14 | 106 | -0.092223 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9880 Printed all single excitations greater than 0.186714 Printed all double excitations greater than 0.071678 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.125471 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.125487 3.414672 Converged root to diff. -0.000016 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 1 -7.175364426877354 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.4147 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 84.8587 % Double Excitation Contribution : 15.1413 % ||T1||/||T2|| : 2.3674 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 | | 0.816922 | | 2 1 | 2 2 | 6 | | -0.425411 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 2 1 2 | 2 11 | 82 | -0.219416 | | 2 1 1 1 | 3 2 1 2 | 3 11 | 83 | 0.173091 | | 2 1 1 1 | 1 2 2 2 | 5 11 | 85 | 0.120515 | | 2 1 1 1 | 4 2 2 2 | 8 11 | 88 | -0.107838 | | 2 1 1 1 | 4 4 1 2 | 4 13 | 100 | 0.132400 | | 2 1 1 1 | 1 4 2 2 | 5 13 | 101 | -0.088473 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9889 Printed all single excitations greater than 0.184238 Printed all double excitations greater than 0.077824 ******************************************************************************* -------------------------- 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= 0.321797 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.0932457511 2.5373459603 2 0.2165052009 5.8914062038 3 0.3142844049 8.5521136931 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -7.207605563256563 @@ 2 2 -7.084346113549868 @@ 2 3 -6.986566909495985 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.5373 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.1723 % Double Excitation Contribution (+/-): 0.0042 % / 1.8235 % ||T1||/||T2|| : 7.3289 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 | | 0.771502 | | 2 1 | 2 2 | 6 | | -0.601719 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 2 1 2 | 2 11 | (-) 82 | 0.073576 | | 2 1 1 1 | 3 2 1 2 | 3 11 | (-) 83 | -0.061183 | | 2 1 1 1 | 1 2 2 2 | 5 11 | (-) 85 | -0.039682 | | 2 1 1 1 | 3 2 2 2 | 7 11 | (-) 87 | -0.030064 | | 2 1 1 1 | 4 2 2 2 | 8 11 | (-) 88 | 0.038253 | | 2 1 1 1 | 4 4 1 2 | 4 13 | (-) 100 | -0.044677 | | 2 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | 0.033958 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9867 Printed all single excitations greater than 0.198164 Printed all double excitations greater than 0.027039 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.8914 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.6870 % Double Excitation Contribution (+/-): 0.0028 % / 3.3102 % ||T1||/||T2|| : 5.4022 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 | | 0.589884 | | 2 1 | 2 2 | 6 | | 0.778921 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 2 1 2 | 2 11 | (-) 82 | 0.086706 | | 2 1 1 1 | 3 2 1 2 | 3 11 | (-) 83 | -0.072921 | | 2 1 1 1 | 1 2 2 2 | 5 11 | (-) 85 | -0.046577 | | 2 1 1 1 | 4 2 2 2 | 8 11 | (-) 88 | 0.054557 | | 2 1 1 1 | 4 4 1 2 | 4 13 | (-) 100 | 0.074015 | | 2 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | -0.061857 | | 2 1 1 1 | 3 4 2 2 | 7 13 | (-) 103 | -0.039183 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9917 Printed all single excitations greater than 0.196659 Printed all double excitations greater than 0.036403 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.5521 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 11.8837 % Double Excitation Contribution (+/-): 0.0218 % / 88.0945 % ||T1||/||T2|| : 0.3672 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 | | 0.303731 | | 2 1 | 2 2 | 6 | | -0.151337 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 2 1 2 | 2 11 | (-) 82 | -0.512269 | | 2 1 1 1 | 3 2 1 2 | 3 11 | (-) 83 | 0.243623 | | 2 1 1 1 | 4 2 1 2 | 4 11 | (-) 84 | -0.201421 | | 2 1 1 1 | 4 4 1 2 | 4 13 | (-) 100 | 0.546541 | | 2 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | -0.251743 | | 2 1 1 1 | 2 6 2 2 | 6 15 | (-) 118 | -0.219669 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9422 Printed all single excitations greater than 0.068945 Printed all double excitations greater than 0.187741 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= 0.314284 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.093246 2.537358 2 0.216505 5.891414 3 0.314296 8.552428 Converged root to diff. -0.000012 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 3 -6.986555356523580 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.5374 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.1724 % Double Excitation Contribution (+/-): 0.0042 % / 1.8234 % ||T1||/||T2|| : 7.3291 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 | | 0.771502 | | 2 1 | 2 2 | 6 | | -0.601720 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 2 1 2 | 2 11 | (-) 82 | 0.073574 | | 2 1 1 1 | 3 2 1 2 | 3 11 | (-) 83 | -0.061182 | | 2 1 1 1 | 1 2 2 2 | 5 11 | (-) 85 | -0.039681 | | 2 1 1 1 | 3 2 2 2 | 7 11 | (-) 87 | -0.030064 | | 2 1 1 1 | 4 2 2 2 | 8 11 | (-) 88 | 0.038253 | | 2 1 1 1 | 4 4 1 2 | 4 13 | (-) 100 | -0.044674 | | 2 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | 0.033957 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9867 Printed all single excitations greater than 0.198164 Printed all double excitations greater than 0.027038 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.8914 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.6870 % Double Excitation Contribution (+/-): 0.0028 % / 3.3102 % ||T1||/||T2|| : 5.4022 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 | | 0.589885 | | 2 1 | 2 2 | 6 | | 0.778920 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 2 1 2 | 2 11 | (-) 82 | 0.086705 | | 2 1 1 1 | 3 2 1 2 | 3 11 | (-) 83 | -0.072921 | | 2 1 1 1 | 1 2 2 2 | 5 11 | (-) 85 | -0.046577 | | 2 1 1 1 | 4 2 2 2 | 8 11 | (-) 88 | 0.054557 | | 2 1 1 1 | 4 4 1 2 | 4 13 | (-) 100 | 0.074016 | | 2 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | -0.061858 | | 2 1 1 1 | 3 4 2 2 | 7 13 | (-) 103 | -0.039183 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9917 Printed all single excitations greater than 0.196659 Printed all double excitations greater than 0.036403 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.5524 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 11.8826 % Double Excitation Contribution (+/-): 0.0218 % / 88.0955 % ||T1||/||T2|| : 0.3672 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 | | 0.303716 | | 2 1 | 2 2 | 6 | | -0.151335 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 2 1 2 | 2 11 | (-) 82 | -0.512273 | | 2 1 1 1 | 3 2 1 2 | 3 11 | (-) 83 | 0.243626 | | 2 1 1 1 | 4 2 1 2 | 4 11 | (-) 84 | -0.201422 | | 2 1 1 1 | 4 4 1 2 | 4 13 | (-) 100 | 0.546544 | | 2 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | -0.251744 | | 2 1 1 1 | 2 6 2 2 | 6 15 | (-) 118 | -0.219670 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9422 Printed all single excitations greater than 0.068942 Printed all double excitations greater than 0.187742 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= 0.216505 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.093249 2.537437 2 0.216509 5.891503 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 -7.084342542963362 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.5374 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.1724 % Double Excitation Contribution (+/-): 0.0042 % / 1.8234 % ||T1||/||T2|| : 7.3291 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 | | 0.771502 | | 2 1 | 2 2 | 6 | | -0.601720 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 2 1 2 | 2 11 | (-) 82 | 0.073574 | | 2 1 1 1 | 3 2 1 2 | 3 11 | (-) 83 | -0.061182 | | 2 1 1 1 | 1 2 2 2 | 5 11 | (-) 85 | -0.039681 | | 2 1 1 1 | 3 2 2 2 | 7 11 | (-) 87 | -0.030064 | | 2 1 1 1 | 4 2 2 2 | 8 11 | (-) 88 | 0.038253 | | 2 1 1 1 | 4 4 1 2 | 4 13 | (-) 100 | -0.044674 | | 2 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | 0.033957 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9867 Printed all single excitations greater than 0.198164 Printed all double excitations greater than 0.027038 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.8915 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.6870 % Double Excitation Contribution (+/-): 0.0028 % / 3.3102 % ||T1||/||T2|| : 5.4022 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 | | 0.589886 | | 2 1 | 2 2 | 6 | | 0.778920 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 2 1 2 | 2 11 | (-) 82 | 0.086705 | | 2 1 1 1 | 3 2 1 2 | 3 11 | (-) 83 | -0.072921 | | 2 1 1 1 | 1 2 2 2 | 5 11 | (-) 85 | -0.046577 | | 2 1 1 1 | 4 2 2 2 | 8 11 | (-) 88 | 0.054557 | | 2 1 1 1 | 4 4 1 2 | 4 13 | (-) 100 | 0.074016 | | 2 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | -0.061858 | | 2 1 1 1 | 3 4 2 2 | 7 13 | (-) 103 | -0.039183 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9917 Printed all single excitations greater than 0.196659 Printed all double excitations greater than 0.036403 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.093249 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.093253 2.537533 Converged root to diff. -0.000004 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 1 -7.207598701788511 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.5375 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.1724 % Double Excitation Contribution (+/-): 0.0042 % / 1.8234 % ||T1||/||T2|| : 7.3291 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 | | 0.771502 | | 2 1 | 2 2 | 6 | | -0.601720 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 2 1 2 | 2 11 | (-) 82 | 0.073574 | | 2 1 1 1 | 3 2 1 2 | 3 11 | (-) 83 | -0.061182 | | 2 1 1 1 | 1 2 2 2 | 5 11 | (-) 85 | -0.039681 | | 2 1 1 1 | 3 2 2 2 | 7 11 | (-) 87 | -0.030064 | | 2 1 1 1 | 4 2 2 2 | 8 11 | (-) 88 | 0.038253 | | 2 1 1 1 | 4 4 1 2 | 4 13 | (-) 100 | -0.044674 | | 2 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | 0.033957 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9867 Printed all single excitations greater than 0.198164 Printed all double excitations greater than 0.027038 ******************************************************************************* -------------------------- 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= 0.371082 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1254503442 3.4136775148 2 0.2288121472 6.2262952493 3 0.3640428616 9.9061101762 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -7.175400970217453 @@ 3 2 -7.072039167202137 @@ 3 3 -6.936808452788685 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.4137 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 84.8493 % Double Excitation Contribution : 15.1507 % ||T1||/||T2|| : 2.3665 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 | | 0.816864 | | 3 1 | 2 2 | 6 | | -0.425411 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 2 1 2 | 2 11 | 82 | -0.219515 | | 3 1 1 1 | 3 2 1 2 | 3 11 | 83 | 0.173136 | | 3 1 1 1 | 1 2 2 2 | 5 11 | 85 | 0.120539 | | 3 1 1 1 | 4 2 2 2 | 8 11 | 88 | -0.107836 | | 3 1 1 1 | 4 4 1 2 | 4 13 | 100 | 0.132477 | | 3 1 1 1 | 1 4 2 2 | 5 13 | 101 | -0.088498 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9889 Printed all single excitations greater than 0.184227 Printed all double excitations greater than 0.077848 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.2263 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 87.1485 % Double Excitation Contribution : 12.8515 % ||T1||/||T2|| : 2.6041 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 | | 0.432475 | | 3 1 | 2 2 | 6 | | 0.826560 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 2 1 2 | 2 11 | 82 | -0.094064 | | 3 1 1 1 | 3 2 1 2 | 3 11 | 83 | 0.102296 | | 3 1 1 1 | 4 4 1 2 | 4 13 | 100 | -0.207314 | | 3 1 1 1 | 1 4 2 2 | 5 13 | 101 | 0.142471 | | 3 1 1 1 | 3 4 2 2 | 7 13 | 103 | 0.121456 | | 3 1 1 1 | 2 5 1 2 | 2 14 | 106 | -0.092231 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9880 Printed all single excitations greater than 0.186707 Printed all double excitations greater than 0.071698 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.9061 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 9.0530 % Double Excitation Contribution : 90.9470 % ||T1||/||T2|| : 0.3155 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 | | 0.195009 | | 3 1 | 2 2 | 6 | | -0.195737 | | 3 1 | 3 2 | 7 | | 0.111389 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 2 1 2 | 2 11 | 82 | 0.532722 | | 3 1 1 1 | 3 2 1 2 | 3 11 | 83 | -0.212269 | | 3 1 1 1 | 4 2 1 2 | 4 11 | 84 | 0.208217 | | 3 1 1 1 | 4 4 1 2 | 4 13 | 100 | -0.532374 | | 3 1 1 1 | 2 6 2 2 | 6 15 | 118 | 0.325780 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9222 Printed all single excitations greater than 0.060176 Printed all double excitations greater than 0.190732 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= 0.364043 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.125451 3.413707 2 0.228813 6.226320 3 0.364053 9.906394 Converged root to diff. -0.000010 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 3 -6.936798037370279 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.4137 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 84.8498 % Double Excitation Contribution : 15.1502 % ||T1||/||T2|| : 2.3666 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 | | 0.816867 | | 3 1 | 2 2 | 6 | | -0.425412 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 2 1 2 | 2 11 | 82 | -0.219510 | | 3 1 1 1 | 3 2 1 2 | 3 11 | 83 | 0.173134 | | 3 1 1 1 | 1 2 2 2 | 5 11 | 85 | 0.120538 | | 3 1 1 1 | 4 2 2 2 | 8 11 | 88 | -0.107836 | | 3 1 1 1 | 4 4 1 2 | 4 13 | 100 | 0.132472 | | 3 1 1 1 | 1 4 2 2 | 5 13 | 101 | -0.088496 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9889 Printed all single excitations greater than 0.184228 Printed all double excitations greater than 0.077847 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.2263 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 87.1486 % Double Excitation Contribution : 12.8514 % ||T1||/||T2|| : 2.6041 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 | | 0.432472 | | 3 1 | 2 2 | 6 | | 0.826562 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 2 1 2 | 2 11 | 82 | -0.094067 | | 3 1 1 1 | 3 2 1 2 | 3 11 | 83 | 0.102297 | | 3 1 1 1 | 4 4 1 2 | 4 13 | 100 | -0.207310 | | 3 1 1 1 | 1 4 2 2 | 5 13 | 101 | 0.142469 | | 3 1 1 1 | 3 4 2 2 | 7 13 | 103 | 0.121456 | | 3 1 1 1 | 2 5 1 2 | 2 14 | 106 | -0.092231 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9880 Printed all single excitations greater than 0.186707 Printed all double excitations greater than 0.071698 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.9064 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 9.0525 % Double Excitation Contribution : 90.9475 % ||T1||/||T2|| : 0.3155 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 | | 0.195003 | | 3 1 | 2 2 | 6 | | -0.195728 | | 3 1 | 3 2 | 7 | | 0.111389 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 2 1 2 | 2 11 | 82 | 0.532723 | | 3 1 1 1 | 3 2 1 2 | 3 11 | 83 | -0.212270 | | 3 1 1 1 | 4 2 1 2 | 4 11 | 84 | 0.208217 | | 3 1 1 1 | 4 4 1 2 | 4 13 | 100 | -0.532376 | | 3 1 1 1 | 2 6 2 2 | 6 15 | 118 | 0.325780 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9222 Printed all single excitations greater than 0.060175 Printed all double excitations greater than 0.190733 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= 0.228813 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.125471 3.414250 2 0.228829 6.226750 Converged root to diff. -0.000016 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -7.072022442255113 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.4142 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 84.8587 % Double Excitation Contribution : 15.1413 % ||T1||/||T2|| : 2.3674 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 | | 0.816922 | | 3 1 | 2 2 | 6 | | -0.425411 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 2 1 2 | 2 11 | 82 | -0.219416 | | 3 1 1 1 | 3 2 1 2 | 3 11 | 83 | 0.173091 | | 3 1 1 1 | 1 2 2 2 | 5 11 | 85 | 0.120515 | | 3 1 1 1 | 4 2 2 2 | 8 11 | 88 | -0.107838 | | 3 1 1 1 | 4 4 1 2 | 4 13 | 100 | 0.132400 | | 3 1 1 1 | 1 4 2 2 | 5 13 | 101 | -0.088473 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9889 Printed all single excitations greater than 0.184238 Printed all double excitations greater than 0.077824 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.2268 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 87.1556 % Double Excitation Contribution : 12.8444 % ||T1||/||T2|| : 2.6049 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 | | 0.432457 | | 3 1 | 2 2 | 6 | | 0.826611 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 2 1 2 | 2 11 | 82 | -0.094024 | | 3 1 1 1 | 3 2 1 2 | 3 11 | 83 | 0.102268 | | 3 1 1 1 | 4 4 1 2 | 4 13 | 100 | -0.207230 | | 3 1 1 1 | 1 4 2 2 | 5 13 | 101 | 0.142434 | | 3 1 1 1 | 3 4 2 2 | 7 13 | 103 | 0.121434 | | 3 1 1 1 | 2 5 1 2 | 2 14 | 106 | -0.092223 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9880 Printed all single excitations greater than 0.186714 Printed all double excitations greater than 0.071678 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.125471 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.125487 3.414672 Converged root to diff. -0.000016 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 1 -7.175364426877355 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.4147 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 84.8587 % Double Excitation Contribution : 15.1413 % ||T1||/||T2|| : 2.3674 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 | | 0.816922 | | 3 1 | 2 2 | 6 | | -0.425411 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 2 1 2 | 2 11 | 82 | -0.219416 | | 3 1 1 1 | 3 2 1 2 | 3 11 | 83 | 0.173091 | | 3 1 1 1 | 1 2 2 2 | 5 11 | 85 | 0.120515 | | 3 1 1 1 | 4 2 2 2 | 8 11 | 88 | -0.107838 | | 3 1 1 1 | 4 4 1 2 | 4 13 | 100 | 0.132400 | | 3 1 1 1 | 1 4 2 2 | 5 13 | 101 | -0.088473 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9889 Printed all single excitations greater than 0.184238 Printed all double excitations greater than 0.077824 ******************************************************************************* -------------------------- 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= 0.321797 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.0932457511 2.5373459603 2 0.2165052009 5.8914062038 3 0.3142844049 8.5521136931 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -7.207605563256562 @@ 3 2 -7.084346113549867 @@ 3 3 -6.986566909495985 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.5373 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.1723 % Double Excitation Contribution (+/-): 0.0042 % / 1.8235 % ||T1||/||T2|| : 7.3289 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 | | 0.771502 | | 3 1 | 2 2 | 6 | | -0.601719 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 2 1 2 | 2 11 | (-) 82 | 0.073576 | | 3 1 1 1 | 3 2 1 2 | 3 11 | (-) 83 | -0.061183 | | 3 1 1 1 | 1 2 2 2 | 5 11 | (-) 85 | -0.039682 | | 3 1 1 1 | 3 2 2 2 | 7 11 | (-) 87 | -0.030064 | | 3 1 1 1 | 4 2 2 2 | 8 11 | (-) 88 | 0.038253 | | 3 1 1 1 | 4 4 1 2 | 4 13 | (-) 100 | -0.044677 | | 3 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | 0.033958 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9867 Printed all single excitations greater than 0.198164 Printed all double excitations greater than 0.027039 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.8914 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.6870 % Double Excitation Contribution (+/-): 0.0028 % / 3.3102 % ||T1||/||T2|| : 5.4022 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 | | 0.589884 | | 3 1 | 2 2 | 6 | | 0.778921 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 2 1 2 | 2 11 | (-) 82 | 0.086706 | | 3 1 1 1 | 3 2 1 2 | 3 11 | (-) 83 | -0.072921 | | 3 1 1 1 | 1 2 2 2 | 5 11 | (-) 85 | -0.046577 | | 3 1 1 1 | 4 2 2 2 | 8 11 | (-) 88 | 0.054557 | | 3 1 1 1 | 4 4 1 2 | 4 13 | (-) 100 | 0.074015 | | 3 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | -0.061857 | | 3 1 1 1 | 3 4 2 2 | 7 13 | (-) 103 | -0.039183 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9917 Printed all single excitations greater than 0.196659 Printed all double excitations greater than 0.036403 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.5521 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 11.8837 % Double Excitation Contribution (+/-): 0.0218 % / 88.0945 % ||T1||/||T2|| : 0.3672 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 | | 0.303731 | | 3 1 | 2 2 | 6 | | -0.151337 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 2 1 2 | 2 11 | (-) 82 | -0.512269 | | 3 1 1 1 | 3 2 1 2 | 3 11 | (-) 83 | 0.243623 | | 3 1 1 1 | 4 2 1 2 | 4 11 | (-) 84 | -0.201421 | | 3 1 1 1 | 4 4 1 2 | 4 13 | (-) 100 | 0.546541 | | 3 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | -0.251743 | | 3 1 1 1 | 2 6 2 2 | 6 15 | (-) 118 | -0.219669 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9422 Printed all single excitations greater than 0.068945 Printed all double excitations greater than 0.187741 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= 0.314284 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.093246 2.537358 2 0.216505 5.891414 3 0.314296 8.552428 Converged root to diff. -0.000012 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 3 -6.986555356523580 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.5374 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.1724 % Double Excitation Contribution (+/-): 0.0042 % / 1.8234 % ||T1||/||T2|| : 7.3291 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 | | 0.771502 | | 3 1 | 2 2 | 6 | | -0.601720 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 2 1 2 | 2 11 | (-) 82 | 0.073574 | | 3 1 1 1 | 3 2 1 2 | 3 11 | (-) 83 | -0.061182 | | 3 1 1 1 | 1 2 2 2 | 5 11 | (-) 85 | -0.039681 | | 3 1 1 1 | 3 2 2 2 | 7 11 | (-) 87 | -0.030064 | | 3 1 1 1 | 4 2 2 2 | 8 11 | (-) 88 | 0.038253 | | 3 1 1 1 | 4 4 1 2 | 4 13 | (-) 100 | -0.044674 | | 3 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | 0.033957 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9867 Printed all single excitations greater than 0.198164 Printed all double excitations greater than 0.027038 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.8914 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.6870 % Double Excitation Contribution (+/-): 0.0028 % / 3.3102 % ||T1||/||T2|| : 5.4022 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 | | 0.589885 | | 3 1 | 2 2 | 6 | | 0.778920 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 2 1 2 | 2 11 | (-) 82 | 0.086705 | | 3 1 1 1 | 3 2 1 2 | 3 11 | (-) 83 | -0.072921 | | 3 1 1 1 | 1 2 2 2 | 5 11 | (-) 85 | -0.046577 | | 3 1 1 1 | 4 2 2 2 | 8 11 | (-) 88 | 0.054557 | | 3 1 1 1 | 4 4 1 2 | 4 13 | (-) 100 | 0.074016 | | 3 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | -0.061858 | | 3 1 1 1 | 3 4 2 2 | 7 13 | (-) 103 | -0.039183 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9917 Printed all single excitations greater than 0.196659 Printed all double excitations greater than 0.036403 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.5524 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 11.8826 % Double Excitation Contribution (+/-): 0.0218 % / 88.0955 % ||T1||/||T2|| : 0.3672 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 | | 0.303716 | | 3 1 | 2 2 | 6 | | -0.151335 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 2 1 2 | 2 11 | (-) 82 | -0.512273 | | 3 1 1 1 | 3 2 1 2 | 3 11 | (-) 83 | 0.243626 | | 3 1 1 1 | 4 2 1 2 | 4 11 | (-) 84 | -0.201422 | | 3 1 1 1 | 4 4 1 2 | 4 13 | (-) 100 | 0.546544 | | 3 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | -0.251744 | | 3 1 1 1 | 2 6 2 2 | 6 15 | (-) 118 | -0.219670 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9422 Printed all single excitations greater than 0.068942 Printed all double excitations greater than 0.187742 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= 0.216505 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.093249 2.537437 2 0.216509 5.891503 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 -7.084342542963361 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.5374 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.1724 % Double Excitation Contribution (+/-): 0.0042 % / 1.8234 % ||T1||/||T2|| : 7.3291 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 | | 0.771502 | | 3 1 | 2 2 | 6 | | -0.601720 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 2 1 2 | 2 11 | (-) 82 | 0.073574 | | 3 1 1 1 | 3 2 1 2 | 3 11 | (-) 83 | -0.061182 | | 3 1 1 1 | 1 2 2 2 | 5 11 | (-) 85 | -0.039681 | | 3 1 1 1 | 3 2 2 2 | 7 11 | (-) 87 | -0.030064 | | 3 1 1 1 | 4 2 2 2 | 8 11 | (-) 88 | 0.038253 | | 3 1 1 1 | 4 4 1 2 | 4 13 | (-) 100 | -0.044674 | | 3 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | 0.033957 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9867 Printed all single excitations greater than 0.198164 Printed all double excitations greater than 0.027038 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.8915 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.6870 % Double Excitation Contribution (+/-): 0.0028 % / 3.3102 % ||T1||/||T2|| : 5.4022 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 | | 0.589886 | | 3 1 | 2 2 | 6 | | 0.778920 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 2 1 2 | 2 11 | (-) 82 | 0.086705 | | 3 1 1 1 | 3 2 1 2 | 3 11 | (-) 83 | -0.072921 | | 3 1 1 1 | 1 2 2 2 | 5 11 | (-) 85 | -0.046577 | | 3 1 1 1 | 4 2 2 2 | 8 11 | (-) 88 | 0.054557 | | 3 1 1 1 | 4 4 1 2 | 4 13 | (-) 100 | 0.074016 | | 3 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | -0.061858 | | 3 1 1 1 | 3 4 2 2 | 7 13 | (-) 103 | -0.039183 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9917 Printed all single excitations greater than 0.196659 Printed all double excitations greater than 0.036403 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.093249 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.093253 2.537533 Converged root to diff. -0.000004 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 1 -7.207598701788511 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.5375 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.1724 % Double Excitation Contribution (+/-): 0.0042 % / 1.8234 % ||T1||/||T2|| : 7.3291 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 | | 0.771502 | | 3 1 | 2 2 | 6 | | -0.601720 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 2 1 2 | 2 11 | (-) 82 | 0.073574 | | 3 1 1 1 | 3 2 1 2 | 3 11 | (-) 83 | -0.061182 | | 3 1 1 1 | 1 2 2 2 | 5 11 | (-) 85 | -0.039681 | | 3 1 1 1 | 3 2 2 2 | 7 11 | (-) 87 | -0.030064 | | 3 1 1 1 | 4 2 2 2 | 8 11 | (-) 88 | 0.038253 | | 3 1 1 1 | 4 4 1 2 | 4 13 | (-) 100 | -0.044674 | | 3 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | 0.033957 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9867 Printed all single excitations greater than 0.198164 Printed all double excitations greater than 0.027038 ******************************************************************************* -------------------------- 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= 0.502694 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3381998777 9.2028868118 2 0.4149635289 11.2917320193 3 0.4959754266 13.4961778915 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -6.962651436701111 @@ 4 2 -6.885887785452068 @@ 4 3 -6.804875887815004 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.2029 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 39.7466 % Double Excitation Contribution : 60.2534 % ||T1||/||T2|| : 0.8122 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 | | 0.630442 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 2 2 | 5 5 | 37 | -0.339966 | | 3 2 1 1 | 2 1 2 2 | 6 5 | 38 | 0.365104 | | 3 2 1 1 | 1 2 2 2 | 5 6 | 45 | 0.365104 | | 3 2 1 1 | 2 2 2 2 | 6 6 | 46 | -0.354327 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9514 Printed all single excitations greater than 0.126090 Printed all double excitations greater than 0.155246 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.2917 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 43.6926 % Double Excitation Contribution : 56.3074 % ||T1||/||T2|| : 0.8809 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 | | 0.661003 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 2 2 | 5 5 | 37 | 0.353988 | | 3 2 1 1 | 2 1 2 2 | 6 5 | 38 | -0.312761 | | 3 2 1 1 | 1 2 2 2 | 5 6 | 45 | -0.312761 | | 3 2 1 1 | 2 2 2 2 | 6 6 | 46 | 0.193391 | | 4 1 1 1 | 1 5 2 2 | 2 14 | 92 | -0.299203 | | 4 1 1 1 | 1 6 1 2 | 1 15 | 93 | 0.213440 | | 4 1 1 1 | 1 7 1 2 | 1 16 | 95 | 0.170541 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9795 Printed all single excitations greater than 0.132201 Printed all double excitations greater than 0.150076 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.4962 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 | -0.672997 | | 3 2 1 1 | 1 2 2 2 | 5 6 | 45 | 0.672997 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9518 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= 0.495975 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.338205 9.203037 2 0.414969 11.291881 3 0.495985 13.496439 Converged root to diff. -0.000010 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -6.804866306345083 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.2030 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 39.7514 % Double Excitation Contribution : 60.2486 % ||T1||/||T2|| : 0.8123 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 | | 0.630481 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 2 2 | 5 5 | 37 | -0.339945 | | 3 2 1 1 | 2 1 2 2 | 6 5 | 38 | 0.365085 | | 3 2 1 1 | 1 2 2 2 | 5 6 | 45 | 0.365085 | | 3 2 1 1 | 2 2 2 2 | 6 6 | 46 | -0.354316 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9514 Printed all single excitations greater than 0.126097 Printed all double excitations greater than 0.155240 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.2919 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 43.6880 % Double Excitation Contribution : 56.3120 % ||T1||/||T2|| : 0.8808 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 | | 0.660968 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 2 2 | 5 5 | 37 | 0.354008 | | 3 2 1 1 | 2 1 2 2 | 6 5 | 38 | -0.312781 | | 3 2 1 1 | 1 2 2 2 | 5 6 | 45 | -0.312781 | | 3 2 1 1 | 2 2 2 2 | 6 6 | 46 | 0.193411 | | 4 1 1 1 | 1 5 2 2 | 2 14 | 92 | -0.299200 | | 4 1 1 1 | 1 6 1 2 | 1 15 | 93 | 0.213436 | | 4 1 1 1 | 1 7 1 2 | 1 16 | 95 | 0.170539 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9795 Printed all single excitations greater than 0.132194 Printed all double excitations greater than 0.150083 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.4964 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 | -0.672997 | | 3 2 1 1 | 1 2 2 2 | 5 6 | 45 | 0.672997 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9518 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= 0.414969 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.338270 9.204806 2 0.415034 11.293646 Converged root to diff. -0.000065 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -6.885817445870195 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.2048 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 39.8101 % Double Excitation Contribution : 60.1899 % ||T1||/||T2|| : 0.8133 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 | | 0.630946 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 2 2 | 5 5 | 37 | -0.339687 | | 3 2 1 1 | 2 1 2 2 | 6 5 | 38 | 0.364858 | | 3 2 1 1 | 1 2 2 2 | 5 6 | 45 | 0.364858 | | 3 2 1 1 | 2 2 2 2 | 6 6 | 46 | -0.354172 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9514 Printed all single excitations greater than 0.126190 Printed all double excitations greater than 0.155164 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.2936 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 43.6359 % Double Excitation Contribution : 56.3641 % ||T1||/||T2|| : 0.8799 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 | | 0.660574 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 2 2 | 5 5 | 37 | 0.354234 | | 3 2 1 1 | 2 1 2 2 | 6 5 | 38 | -0.313028 | | 3 2 1 1 | 1 2 2 2 | 5 6 | 45 | -0.313028 | | 3 2 1 1 | 2 2 2 2 | 6 6 | 46 | 0.193651 | | 4 1 1 1 | 1 5 2 2 | 2 14 | 92 | -0.299129 | | 4 1 1 1 | 1 6 1 2 | 1 15 | 93 | 0.213383 | | 4 1 1 1 | 1 7 1 2 | 1 16 | 95 | 0.170528 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9795 Printed all single excitations greater than 0.132115 Printed all double excitations greater than 0.150152 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.338270 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.338329 9.206405 Converged root to diff. -0.000059 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -6.962522153259534 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.2064 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 39.8255 % Double Excitation Contribution : 60.1745 % ||T1||/||T2|| : 0.8135 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 | | 0.631068 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 2 2 | 5 5 | 37 | -0.339612 | | 3 2 1 1 | 2 1 2 2 | 6 5 | 38 | 0.364797 | | 3 2 1 1 | 1 2 2 2 | 5 6 | 45 | 0.364797 | | 3 2 1 1 | 2 2 2 2 | 6 6 | 46 | -0.354125 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9514 Printed all single excitations greater than 0.126215 Printed all double excitations greater than 0.155144 ******************************************************************************* -------------------------- 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= 0.507555 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3536636187 9.6236766091 2 0.3781182948 10.2891221958 3 0.5008572303 13.6290185273 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -6.947187695716782 @@ 4 2 -6.922733019629016 @@ 4 3 -6.799994084126285 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.6237 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0000 % Double Excitation Contribution (+/-): 0.0161 % / 99.9839 % ||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 | 0.465319 | | 3 2 1 1 | 2 1 2 2 | 6 5 | (-) 38 | -0.482324 | | 3 2 1 1 | 1 2 2 2 | 5 6 | (-) 45 | -0.482324 | | 3 2 1 1 | 2 2 2 2 | 6 6 | (-) 46 | 0.447375 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9391 Printed all single excitations greater than 0.001000 Printed all double excitations greater than 0.200000 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.2891 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8886 % Double Excitation Contribution (+/-): 0.0028 % / 3.1085 % ||T1||/||T2|| : 5.5803 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 | | 0.984317 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 5 2 2 | 2 14 | (-) 92 | 0.112762 | | 4 1 1 1 | 1 6 1 2 | 1 15 | (-) 93 | -0.090498 | | 4 1 1 1 | 1 7 1 2 | 1 16 | (-) 95 | -0.061116 | | 4 1 1 1 | 1 8 1 2 | 1 17 | (-) 97 | -0.037205 | | 4 1 1 1 | 1 8 2 2 | 2 17 | (-) 98 | 0.055331 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9990 Printed all single excitations greater than 0.196864 Printed all double excitations greater than 0.035278 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.6290 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.8997 % Double Excitation Contribution (+/-): 0.0081 % / 99.0921 % ||T1||/||T2|| : 0.0953 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 | | -0.094854 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 2 2 | 6 5 | (-) 38 | -0.669023 | | 3 2 1 1 | 1 2 2 2 | 5 6 | (-) 45 | 0.669021 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9509 Printed all single excitations greater than 0.018971 Printed all double excitations greater than 0.199098 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= 0.500857 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.353673 9.623940 2 0.378119 10.289129 3 0.500867 13.629278 Converged root to diff. -0.000010 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -6.799984553584405 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.6239 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0000 % Double Excitation Contribution (+/-): 0.0161 % / 99.9839 % ||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 | 0.465319 | | 3 2 1 1 | 2 1 2 2 | 6 5 | (-) 38 | -0.482324 | | 3 2 1 1 | 1 2 2 2 | 5 6 | (-) 45 | -0.482324 | | 3 2 1 1 | 2 2 2 2 | 6 6 | (-) 46 | 0.447375 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9391 Printed all single excitations greater than 0.001000 Printed all double excitations greater than 0.200000 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.2891 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8886 % Double Excitation Contribution (+/-): 0.0028 % / 3.1085 % ||T1||/||T2|| : 5.5803 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 | | 0.984317 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 5 2 2 | 2 14 | (-) 92 | 0.112762 | | 4 1 1 1 | 1 6 1 2 | 1 15 | (-) 93 | -0.090498 | | 4 1 1 1 | 1 7 1 2 | 1 16 | (-) 95 | -0.061116 | | 4 1 1 1 | 1 8 1 2 | 1 17 | (-) 97 | -0.037205 | | 4 1 1 1 | 1 8 2 2 | 2 17 | (-) 98 | 0.055331 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9990 Printed all single excitations greater than 0.196864 Printed all double excitations greater than 0.035278 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.6293 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.8996 % Double Excitation Contribution (+/-): 0.0081 % / 99.0923 % ||T1||/||T2|| : 0.0953 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 | | -0.094848 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 2 2 | 6 5 | (-) 38 | -0.669023 | | 3 2 1 1 | 1 2 2 2 | 5 6 | (-) 45 | 0.669021 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9509 Printed all single excitations greater than 0.018970 Printed all double excitations greater than 0.199098 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= 0.378119 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.353845 9.628610 2 0.378123 10.289239 Converged root to diff. -0.000004 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -6.922728728385795 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.6286 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0000 % Double Excitation Contribution (+/-): 0.0161 % / 99.9839 % ||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 | 0.465302 | | 3 2 1 1 | 2 1 2 2 | 6 5 | (-) 38 | -0.482314 | | 3 2 1 1 | 1 2 2 2 | 5 6 | (-) 45 | -0.482314 | | 3 2 1 1 | 2 2 2 2 | 6 6 | (-) 46 | 0.447359 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9391 Printed all single excitations greater than 0.001000 Printed all double excitations greater than 0.200000 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.2892 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8886 % Double Excitation Contribution (+/-): 0.0028 % / 3.1085 % ||T1||/||T2|| : 5.5803 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 | | 0.984317 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 5 2 2 | 2 14 | (-) 92 | 0.112762 | | 4 1 1 1 | 1 6 1 2 | 1 15 | (-) 93 | -0.090498 | | 4 1 1 1 | 1 7 1 2 | 1 16 | (-) 95 | -0.061116 | | 4 1 1 1 | 1 8 1 2 | 1 17 | (-) 97 | -0.037205 | | 4 1 1 1 | 1 8 2 2 | 2 17 | (-) 98 | 0.055331 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9990 Printed all single excitations greater than 0.196864 Printed all double excitations greater than 0.035278 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.353845 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.353878 9.629507 Converged root to diff. -0.000033 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -6.946973431277605 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.6295 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0000 % Double Excitation Contribution (+/-): 0.0161 % / 99.9839 % ||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 | 0.465302 | | 3 2 1 1 | 2 1 2 2 | 6 5 | (-) 38 | -0.482314 | | 3 2 1 1 | 1 2 2 2 | 5 6 | (-) 45 | -0.482314 | | 3 2 1 1 | 2 2 2 2 | 6 6 | (-) 46 | 0.447359 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9391 Printed all single excitations greater than 0.001000 Printed all double excitations greater than 0.200000 ******************************************************************************* ******************************************************************************* * * * * * SUMMARY OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* Total SCF energy: -7.2509166233 Total MP2 energy: -7.2868915248 Total CC2 energy: -7.2870715641 +=============================================================================+ | sym. | Exci. | CC2 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.0752933 | 2.04884 | 16524.975 | 97.34 | | ^1A1 | 2 | 0.2150655 | 5.85223 | 47201.425 | 97.12 | | ^1A1 | 3 | 0.2294667 | 6.24411 | 50362.111 | 95.76 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.0459978 | 1.25166 | 10095.347 | 99.69 | | ^3A1 | 2 | 0.1900801 | 5.17234 | 41717.749 | 99.32 | | ^3A1 | 3 | 0.2220882 | 6.04333 | 48742.723 | 99.16 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.1369328 | 3.72613 | 30053.269 | 95.67 | | ^1B1 | 2 | 0.2359188 | 6.41968 | 51778.197 | 96.20 | | ^1B1 | 3 | 0.4179996 | 11.37435 | 91740.298 | 96.60 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.0921077 | 2.50638 | 20215.304 | 99.67 | | ^3B1 | 2 | 0.2229555 | 6.06693 | 48933.081 | 99.10 | | ^3B1 | 3 | 0.3717299 | 10.11529 | 81585.289 | 99.51 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.1369328 | 3.72613 | 30053.269 | 95.67 | | ^1B2 | 2 | 0.2359188 | 6.41968 | 51778.197 | 96.20 | | ^1B2 | 3 | 0.4179996 | 11.37435 | 91740.298 | 96.60 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.0921077 | 2.50638 | 20215.304 | 99.67 | | ^3B2 | 2 | 0.2229555 | 6.06693 | 48933.081 | 99.10 | | ^3B2 | 3 | 0.3717299 | 10.11529 | 81585.289 | 99.51 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.3914519 | 10.65195 | 85913.761 | 94.14 | | ^1A2 | 2 | 0.6416020 | 17.45888 | 140815.353 | 0.66 | | ^1A2 | 3 | 0.7485806 | 20.36992 | 164294.455 | 0.00 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.3852115 | 10.48214 | 84544.149 | 99.54 | | ^3A2 | 2 | 0.6397422 | 17.40827 | 140407.192 | 0.00 | | ^3A2 | 3 | 0.7485838 | 20.37000 | 164295.159 | 0.00 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -7.2117782374 2 ^1A1 -7.0720060458 3 ^1A1 -7.0576049016 1 ^3A1 -7.2410737789 2 ^3A1 -7.0969915131 3 ^3A1 -7.0649833738 1 ^1B1 -7.1501387961 2 ^1B1 -7.0511527365 3 ^1B1 -6.8690720046 1 ^3B1 -7.1949638603 2 ^3B1 -7.0641160417 3 ^3B1 -6.9153416338 1 ^1B2 -7.1501387961 2 ^1B2 -7.0511527365 3 ^1B2 -6.8690720046 1 ^3B2 -7.1949638603 2 ^3B2 -7.0641160417 3 ^3B2 -6.9153416338 1 ^1A2 -6.8956196646 2 ^1A2 -6.6454696014 3 ^1A2 -6.5384909378 1 ^3A2 -6.9018600760 2 ^3A2 -6.6473293198 3 ^3A2 -6.5384877341 Total SCF energy: -7.2509166233 Total RSTAR energy: -7.2870715641 Total CCSD energy: -7.3006403272 +=============================================================================+ | sym. | Exci. | CCSD Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.0683742 | 1.86056 | 15006.405 | 89.41 | | ^1A1 | 2 | 0.2088903 | 5.68419 | 45846.119 | 90.75 | | ^1A1 | 3 | 0.2201692 | 5.99111 | 48321.560 | 86.95 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.0500100 | 1.36084 | 10975.929 | 99.16 | | ^3A1 | 2 | 0.1855224 | 5.04832 | 40717.463 | 97.12 | | ^3A1 | 3 | 0.2165708 | 5.89319 | 47531.787 | 96.94 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.1261079 | 3.43157 | 27677.479 | 85.37 | | ^1B1 | 2 | 0.2293043 | 6.23969 | 50326.468 | 87.60 | | ^1B1 | 3 | 0.3710822 | 10.09766 | 81443.135 | 9.13 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.0934683 | 2.54340 | 20513.924 | 98.25 | | ^3B1 | 2 | 0.2168921 | 5.90193 | 47602.316 | 96.80 | | ^3B1 | 3 | 0.3217966 | 8.75653 | 70626.191 | 11.71 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.1261079 | 3.43157 | 27677.479 | 85.37 | | ^1B2 | 2 | 0.2293043 | 6.23969 | 50326.468 | 87.60 | | ^1B2 | 3 | 0.3710822 | 10.09766 | 81443.135 | 9.13 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.0934683 | 2.54340 | 20513.924 | 98.25 | | ^3B2 | 2 | 0.2168921 | 5.90193 | 47602.316 | 96.80 | | ^3B2 | 3 | 0.3217966 | 8.75653 | 70626.191 | 11.71 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.3419499 | 9.30493 | 75049.337 | 43.36 | | ^1A2 | 2 | 0.4188807 | 11.39832 | 91933.690 | 40.72 | | ^1A2 | 3 | 0.5026940 | 13.67900 | 110328.571 | 0.00 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.3605433 | 9.81088 | 79130.103 | 0.00 | | ^3A2 | 2 | 0.3784956 | 10.29939 | 83070.171 | 97.02 | | ^3A2 | 3 | 0.5075547 | 13.81127 | 111395.389 | 0.85 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -7.2322661140 2 ^1A1 -7.0917500369 3 ^1A1 -7.0804710962 1 ^3A1 -7.2506303138 2 ^3A1 -7.1151179134 3 ^3A1 -7.0840695663 1 ^1B1 -7.1745324510 2 ^1B1 -7.0713360650 3 ^1B1 -6.9295580968 1 ^3B1 -7.2071720130 2 ^3B1 -7.0837482166 3 ^3B1 -6.9788437208 1 ^1B2 -7.1745324510 2 ^1B2 -7.0713360650 3 ^1B2 -6.9295580968 1 ^3B2 -7.2071720130 2 ^3B2 -7.0837482166 3 ^3B2 -6.9788437208 1 ^1A2 -6.9586903827 2 ^1A2 -6.8817596117 3 ^1A2 -6.7979463645 1 ^3A2 -6.9400970443 2 ^3A2 -6.9221447734 3 ^3A2 -6.7930855824 Total SCF energy: -7.2509166233 Total RSTAR energy: -7.3006403272 Total CC3 energy: -7.3008513144 +=============================================================================+ | sym. | Exci. | CC3 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.0676931 | 1.84202 | 14856.909 | 89.00 | | ^1A1 | 2 | 0.2084718 | 5.67281 | 45754.281 | 90.45 | | ^1A1 | 3 | 0.2197048 | 5.97847 | 48219.636 | 86.55 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.0499409 | 1.35896 | 10960.756 | 99.14 | | ^3A1 | 2 | 0.1852390 | 5.04061 | 40655.255 | 97.01 | | ^3A1 | 3 | 0.2161950 | 5.88296 | 47449.313 | 96.83 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.1254869 | 3.41467 | 27541.188 | 84.86 | | ^1B1 | 2 | 0.2288289 | 6.22675 | 50222.132 | 87.16 | | ^1B1 | 3 | 0.3640533 | 9.90639 | 79900.458 | 9.05 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.0932526 | 2.53753 | 20466.583 | 98.17 | | ^3B1 | 2 | 0.2165088 | 5.89150 | 47518.182 | 96.69 | | ^3B1 | 3 | 0.3142960 | 8.55243 | 68979.989 | 11.88 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.1254869 | 3.41467 | 27541.188 | 84.86 | | ^1B2 | 2 | 0.2288289 | 6.22675 | 50222.132 | 87.16 | | ^1B2 | 3 | 0.3640533 | 9.90639 | 79900.458 | 9.05 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.0932526 | 2.53753 | 20466.583 | 98.17 | | ^3B2 | 2 | 0.2165088 | 5.89150 | 47518.182 | 96.69 | | ^3B2 | 3 | 0.3142960 | 8.55243 | 68979.989 | 11.88 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.3383292 | 9.20640 | 74254.667 | 39.83 | | ^1A2 | 2 | 0.4150339 | 11.29365 | 91089.404 | 43.64 | | ^1A2 | 3 | 0.4959850 | 13.49644 | 108856.126 | 0.00 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.3538779 | 9.62951 | 77667.217 | 0.00 | | ^3A2 | 2 | 0.3781226 | 10.28924 | 82988.314 | 96.89 | | ^3A2 | 3 | 0.5008668 | 13.62928 | 109927.547 | 0.90 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -7.2331582560 2 ^1A1 -7.0923794679 3 ^1A1 -7.0811464864 1 ^3A1 -7.2509104351 2 ^3A1 -7.1156123411 3 ^3A1 -7.0846563357 1 ^1B1 -7.1753644269 2 ^1B1 -7.0720224423 3 ^1B1 -6.9367980374 1 ^3B1 -7.2075987018 2 ^3B1 -7.0843425430 3 ^3B1 -6.9865553565 1 ^1B2 -7.1753644269 2 ^1B2 -7.0720224423 3 ^1B2 -6.9367980374 1 ^3B2 -7.2075987018 2 ^3B2 -7.0843425430 3 ^3B2 -6.9865553565 1 ^1A2 -6.9625221533 2 ^1A2 -6.8858174459 3 ^1A2 -6.8048663063 1 ^3A2 -6.9469734313 2 ^3A2 -6.9227287284 3 ^3A2 -6.7999845536 1 a.u. = 27.21138 eV. 1 a.u. = 219474.62934 cm-1. ******************************************************************************* ******************************************************************************* * * * * * END OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* CPU and wall time for CC : 249.258 38.578 Date and time (Linux) : Wed Oct 9 17:18:11 2019 Host name : nazare086.cluster .-------------------------------------. | End of Coupled Cluster Section (CC) | `-------------------------------------' Total CPU time used in DALTON: 4 minutes 9 seconds Total wall time used in DALTON: 38.64 seconds Date and time (Linux) : Wed Oct 9 17:18:11 2019 Host name : nazare086.cluster