************************************************************************ *************** Dalton - An Electronic Structure Program *************** ************************************************************************ This is output from DALTON release Dalton2017.alpha (2017) ( Web site: http://daltonprogram.org ) ---------------------------------------------------------------------------- NOTE: Dalton is an experimental code for the evaluation of molecular properties using (MC)SCF, DFT, CI, and CC wave functions. The authors accept no responsibility for the performance of the code or for the correctness of the results. The code (in whole or part) is provided under a licence and is not to be reproduced for further distribution without the written permission of the authors or their representatives. See the home page "http://daltonprogram.org" for further information. If results obtained with this code are published, the appropriate citations would be both of: K. Aidas, C. Angeli, K. L. Bak, V. Bakken, R. Bast, L. Boman, O. Christiansen, R. Cimiraglia, S. Coriani, P. Dahle, E. K. Dalskov, U. Ekstroem, T. Enevoldsen, J. J. Eriksen, P. Ettenhuber, B. Fernandez, L. Ferrighi, H. Fliegl, L. Frediani, K. Hald, A. Halkier, C. Haettig, H. Heiberg, T. Helgaker, A. C. Hennum, H. Hettema, E. Hjertenaes, S. Hoest, I.-M. Hoeyvik, M. F. Iozzi, B. Jansik, H. J. Aa. Jensen, D. Jonsson, P. Joergensen, J. Kauczor, S. Kirpekar, T. Kjaergaard, W. Klopper, S. Knecht, R. Kobayashi, H. Koch, J. Kongsted, A. Krapp, K. Kristensen, A. Ligabue, O. B. Lutnaes, J. I. Melo, K. V. Mikkelsen, R. H. Myhre, C. Neiss, C. B. Nielsen, P. Norman, J. Olsen, J. M. H. Olsen, A. Osted, M. J. Packer, F. Pawlowski, T. B. Pedersen, P. F. Provasi, S. Reine, Z. Rinkevicius, T. A. Ruden, K. Ruud, V. Rybkin, P. Salek, C. C. M. Samson, A. Sanchez de Meras, T. Saue, S. P. A. Sauer, B. Schimmelpfennig, K. Sneskov, A. H. Steindal, K. O. Sylvester-Hvid, P. R. Taylor, A. M. Teale, E. I. Tellgren, D. P. Tew, A. J. Thorvaldsen, L. Thoegersen, O. Vahtras, M. A. Watson, D. J. D. Wilson, M. Ziolkowski and H. Agren, "The Dalton quantum chemistry program system", WIREs Comput. Mol. Sci. 2014, 4:269–284 (doi: 10.1002/wcms.1172) and Dalton, a Molecular Electronic Structure Program, Release Dalton2017.alpha (2017), see http://daltonprogram.org ---------------------------------------------------------------------------- Authors in alphabetical order (major contribution(s) in parenthesis): Kestutis Aidas, Vilnius University, Lithuania (QM/MM) Celestino Angeli, University of Ferrara, Italy (NEVPT2) Keld L. Bak, UNI-C, Denmark (AOSOPPA, non-adiabatic coupling, magnetic properties) Vebjoern Bakken, University of Oslo, Norway (DALTON; geometry optimizer, symmetry detection) Radovan Bast, UiT The Arctic U. of Norway, Norway (DALTON installation and execution frameworks) Pablo Baudin, University of Valencia, Spain (Cholesky excitation energies) Linus Boman, NTNU, Norway (Cholesky decomposition and subsystems) Ove Christiansen, Aarhus University, Denmark (CC module) Renzo Cimiraglia, University of Ferrara, Italy (NEVPT2) Sonia Coriani, University of Trieste, Italy (CC module, MCD in RESPONS) Janusz Cukras, University of Trieste, Italy (MChD in RESPONS) Paal Dahle, University of Oslo, Norway (Parallelization) Erik K. Dalskov, UNI-C, Denmark (SOPPA) Thomas Enevoldsen, Univ. of Southern Denmark, Denmark (SOPPA) Janus J. Eriksen, Aarhus University, Denmark (Polarizable embedding model, TDA) Rasmus Faber, University of Copenhagen, Denmark (Vib.avg. NMR with SOPPA, parallel AO-SOPPA) Berta Fernandez, U. of Santiago de Compostela, Spain (doublet spin, ESR in RESPONS) Lara Ferrighi, Aarhus University, Denmark (PCM Cubic response) Heike Fliegl, University of Oslo, Norway (CCSD(R12)) Luca Frediani, UiT The Arctic U. of Norway, Norway (PCM) Bin Gao, UiT The Arctic U. of Norway, Norway (Gen1Int library) Christof Haettig, Ruhr-University Bochum, Germany (CC module) Kasper Hald, Aarhus University, Denmark (CC module) Asger Halkier, Aarhus University, Denmark (CC module) Frederik Beyer Hansen, University of Copenhagen, Denmark (Parallel AO-SOPPA) Erik D. Hedegaard, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM) Hanne Heiberg, University of Oslo, Norway (geometry analysis, selected one-electron integrals) Trygve Helgaker, University of Oslo, Norway (DALTON; ABACUS, ERI, DFT modules, London, and much more) Alf Christian Hennum, University of Oslo, Norway (Parity violation) Hinne Hettema, University of Auckland, New Zealand (quadratic response in RESPONS; SIRIUS supersymmetry) Eirik Hjertenaes, NTNU, Norway (Cholesky decomposition) Pi A. B. Haase, University of Copenhagen, Denmark (Triplet AO-SOPPA) Maria Francesca Iozzi, University of Oslo, Norway (RPA) Brano Jansik Technical Univ. of Ostrava Czech Rep. (DFT cubic response) Hans Joergen Aa. Jensen, Univ. of Southern Denmark, Denmark (DALTON; SIRIUS, RESPONS, ABACUS modules, London, and much more) Dan Jonsson, UiT The Arctic U. of Norway, Norway (cubic response in RESPONS module) Poul Joergensen, Aarhus University, Denmark (RESPONS, ABACUS, and CC modules) Maciej Kaminski, University of Warsaw, Poland (CPPh in RESPONS) Joanna Kauczor, Linkoeping University, Sweden (Complex polarization propagator (CPP) module) Sheela Kirpekar, Univ. of Southern Denmark, Denmark (Mass-velocity & Darwin integrals) Wim Klopper, KIT Karlsruhe, Germany (R12 code in CC, SIRIUS, and ABACUS modules) Stefan Knecht, ETH Zurich, Switzerland (Parallel CI and MCSCF) Rika Kobayashi, Australian National Univ., Australia (DIIS in CC, London in MCSCF) Henrik Koch, NTNU, Norway (CC module, Cholesky decomposition) Jacob Kongsted, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM) Andrea Ligabue, University of Modena, Italy (CTOCD, AOSOPPA) Nanna H. List Univ. of Southern Denmark, Denmark (Polarizable embedding model) Ola B. Lutnaes, University of Oslo, Norway (DFT Hessian) Juan I. Melo, University of Buenos Aires, Argentina (LRESC, Relativistic Effects on NMR Shieldings) Kurt V. Mikkelsen, University of Copenhagen, Denmark (MC-SCRF and QM/MM) Rolf H. Myhre, NTNU, Norway (Cholesky, subsystems and ECC2) Christian Neiss, Univ. Erlangen-Nuernberg, Germany (CCSD(R12)) Christian B. Nielsen, University of Copenhagen, Denmark (QM/MM) Patrick Norman, Linkoeping University, Sweden (Cubic response and complex frequency response in RESPONS) Jeppe Olsen, Aarhus University, Denmark (SIRIUS CI/density modules) Jogvan Magnus H. Olsen, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM) Anders Osted, Copenhagen University, Denmark (QM/MM) Martin J. Packer, University of Sheffield, UK (SOPPA) Filip Pawlowski, Kazimierz Wielki University, Poland (CC3) Morten N. Pedersen, Univ. of Southern Denmark, Denmark (Polarizable embedding model) Thomas B. Pedersen, University of Oslo, Norway (Cholesky decomposition) Patricio F. Provasi, University of Northeastern, Argentina (Analysis of coupling constants in localized orbitals) Zilvinas Rinkevicius, KTH Stockholm, Sweden (open-shell DFT, ESR) Elias Rudberg, KTH Stockholm, Sweden (DFT grid and basis info) Torgeir A. Ruden, University of Oslo, Norway (Numerical derivatives in ABACUS) Kenneth Ruud, UiT The Arctic U. of Norway, Norway (DALTON; ABACUS magnetic properties and much more) Pawel Salek, KTH Stockholm, Sweden (DALTON; DFT code) Claire C. M. Samson University of Karlsruhe Germany (Boys localization, r12 integrals in ERI) Alfredo Sanchez de Meras, University of Valencia, Spain (CC module, Cholesky decomposition) Trond Saue, Paul Sabatier University, France (direct Fock matrix construction) Stephan P. A. Sauer, University of Copenhagen, Denmark (SOPPA(CCSD), SOPPA prop., AOSOPPA, vibrational g-factors) Bernd Schimmelpfennig, Forschungszentrum Karlsruhe, Germany (AMFI module) Kristian Sneskov, Aarhus University, Denmark (Polarizable embedding model, QM/MM) Arnfinn H. Steindal, UiT The Arctic U. of Norway, Norway (parallel QM/MM, Polarizable embedding model) Casper Steinmann, Univ. of Southern Denmark, Denmark (QFIT, Polarizable embedding model) K. O. Sylvester-Hvid, University of Copenhagen, Denmark (MC-SCRF) Peter R. Taylor, VLSCI/Univ. of Melbourne, Australia (Symmetry handling ABACUS, integral transformation) Andrew M. Teale, University of Nottingham, England (DFT-AC, DFT-D) David P. Tew, University of Bristol, England (CCSD(R12)) Olav Vahtras, KTH Stockholm, Sweden (triplet response, spin-orbit, ESR, TDDFT, open-shell DFT) David J. Wilson, La Trobe University, Australia (DFT Hessian and DFT magnetizabilities) Hans Agren, KTH Stockholm, Sweden (SIRIUS module, RESPONS, MC-SCRF solvation model) -------------------------------------------------------------------------------- Date and time (Linux) : Wed Oct 9 17:19:31 2019 Host name : nazare020.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 1.700 ******************************************************************* *********** 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 -0.21352677 Isotope 1 1 : 0.00000000 0.00000000 1.48647323 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 -0.2135267696 H : 4 x 0.0000000000 5 y 0.0000000000 6 z 1.4864732304 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 : 0.899601 0.000000 Max interatomic separation is 0.8996 Angstrom ( 1.7000 Bohr) between atoms 2 and 1, "H " and "Li ". Min HX interatomic separation is 0.8996 Angstrom ( 1.7000 Bohr) Bond distances (Angstrom): -------------------------- atom 1 atom 2 distance ------ ------ -------- bond distance: H Li 0.899601 Principal moments of inertia (u*A**2) and principal axes -------------------------------------------------------- IA 0.000000 0.000000 0.000000 1.000000 IB 0.713171 0.000000 1.000000 0.000000 IC 0.713171 1.000000 0.000000 0.000000 Rotational constants -------------------- @ The molecule is linear. B = 708636.94 MHz ( 23.637584 cm-1) @ Nuclear repulsion energy : 1.764705882353 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 0.84589292 2.15004521 7.17177885 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 -2.536302 -0.541237 -0.158663 -0.067799 Huckel EWMO eigenvalues for symmetry : 2 -0.130000 Huckel EWMO eigenvalues for symmetry : 3 -0.130000 ********************************************************************** *SIRIUS* a direct, restricted step, second order MCSCF program * ********************************************************************** Date and time (Linux) : Wed Oct 9 17:19:31 2019 Host name : nazare020.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 -7.78898103622 5.59D-01 -7.79D+00 2 0 0 0 Virial theorem: -V/T = 1.891799 @ MULPOP Li 0.56; H -0.56; 1 Level shift: doubly occupied orbital energies shifted by -2.00D-01 ----------------------------------------------------------------------------- @ 2 -7.81650051452 1.49D-01 -2.75D-02 2 0 0 0 Virial theorem: -V/T = 1.919579 @ MULPOP Li -0.20; H 0.20; 2 Level shift: doubly occupied orbital energies shifted by -1.00D-01 ----------------------------------------------------------------------------- @ 3 -7.82038313754 4.38D-02 -3.88D-03 2 0 0 0 Virial theorem: -V/T = 1.925263 @ MULPOP Li -0.38; H 0.38; 3 Level shift: doubly occupied orbital energies shifted by -5.00D-02 ----------------------------------------------------------------------------- @ 4 -7.82120679283 1.51D-02 -8.24D-04 2 0 0 0 Virial theorem: -V/T = 1.926428 @ MULPOP Li -0.40; H 0.40; 4 Level shift: doubly occupied orbital energies shifted by -2.50D-02 ----------------------------------------------------------------------------- @ 5 -7.82135429471 3.40D-03 -1.48D-04 2 0 0 0 Virial theorem: -V/T = 1.926743 @ MULPOP Li -0.40; H 0.40; ----------------------------------------------------------------------------- @ 6 -7.82136285223 4.28D-04 -8.56D-06 2 0 0 0 Virial theorem: -V/T = 1.926779 @ MULPOP Li -0.40; H 0.40; ----------------------------------------------------------------------------- @ 7 -7.82136295746 3.71D-05 -1.05D-07 2 0 0 0 Virial theorem: -V/T = 1.926795 @ MULPOP Li -0.40; H 0.40; ----------------------------------------------------------------------------- @ 8 -7.82136295793 5.17D-06 -4.66D-10 2 0 0 0 Virial theorem: -V/T = 1.926795 @ MULPOP Li -0.40; H 0.40; ----------------------------------------------------------------------------- @ 9 -7.82136295793 6.90D-07 -7.09D-12 2 0 0 0 @ *** DIIS converged in 9 iterations ! @ Converged SCF energy, gradient: -7.821362957932 6.90D-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 -2.46046339 -0.31954213 0.00755213 0.09229975 0.14616620 0.34206361 0.37672762 0.66466912 0.89481646 1.55070806 2.69318404 2 B1 0.04622549 0.18245516 0.37223461 1.76125840 3 B2 0.04622549 0.18245516 0.37223461 1.76125840 4 A2 0.37672762 E(LUMO) : 0.00755213 au (symmetry 1) - E(HOMO) : -0.31954213 au (symmetry 1) ------------------------------------------ gap : 0.32709426 au --- Writing SIRIFC interface file CPU and wall time for SCF : 0.020 0.005 .-----------------------------------. | --- Final results from SIRIUS --- | `-----------------------------------' @ Spin multiplicity: 1 @ Spatial symmetry: 1 ( irrep A1 in C2v ) @ Total charge of molecule: 0 @ Final HF energy: -7.821362957932 @ Nuclear repulsion: 1.764705882353 @ Electronic energy: -9.586068840285 @ Final gradient norm: 0.000000690298 Date and time (Linux) : Wed Oct 9 17:19:31 2019 Host name : nazare020.cluster INFO: Sorry, plot of MOs with Molden is only implemented for spherical GTOs File label for MO orbitals: 9Oct19 FOCKDIIS (Only coefficients > 0.0100 are printed.) Molecular orbitals for symmetry species 1 (A1 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 Li :s 0.9856 -0.0172 -0.0377 0.0562 -0.0871 0.0231 -0.0000 2 Li :s -0.0182 0.6505 0.0547 0.1709 -0.5993 0.0221 -0.0000 3 Li :s -0.0012 -0.0098 0.8948 -0.7565 1.4445 -0.2894 0.0000 4 Li :pz -0.0091 0.5104 -0.1350 0.4976 0.9639 0.2014 0.0000 5 Li :pz 0.0039 -0.0719 -0.5082 -1.0677 -0.4075 -0.1678 -0.0000 6 Li :dxx 0.0033 -0.0321 -0.0434 0.0003 -0.1661 0.3567 -0.5000 7 Li :dyy 0.0033 -0.0321 -0.0434 0.0003 -0.1661 0.3567 0.5000 8 Li :dzz 0.0020 0.0335 0.0047 0.0415 -0.1592 -0.4718 0.0000 9 H :s 0.0507 0.8554 -0.1650 0.1812 -0.0930 -0.2043 0.0000 10 H :s -0.0232 -0.5694 -0.0947 0.0699 -0.4547 0.2659 -0.0000 11 H :pz -0.0044 -0.0320 0.0176 -0.0166 0.0536 0.0237 -0.0000 Orbital 8 9 10 11 1 Li :s 0.3175 0.2983 -2.7089 5.0405 2 Li :s 2.1269 1.5053 -7.2153 11.4026 3 Li :s 0.5886 0.1812 0.8897 -1.1967 4 Li :pz -0.6261 0.0294 -2.8434 4.0285 5 Li :pz 0.2529 -0.2837 0.4181 -0.5890 6 Li :dxx -0.6813 -0.6852 0.9909 -1.5370 7 Li :dyy -0.6813 -0.6852 0.9909 -1.5370 8 Li :dzz -0.9697 -0.5848 0.0414 -0.5736 9 H :s 0.9797 -2.3449 0.5285 -0.3438 10 H :s -0.4853 3.0076 4.5227 -7.2112 11 H :pz 0.0183 0.1633 0.8258 0.8529 Molecular orbitals for symmetry species 2 (B1 ) ------------------------------------------------ Orbital 1 2 3 4 1 Li :px 0.0538 1.2764 0.1264 -0.4342 2 Li :px 0.9630 -0.8504 -0.0340 0.1831 3 Li :dxz -0.0528 -0.0905 1.0004 -0.3341 4 H :px 0.0145 -0.0006 -0.0184 1.1154 Molecular orbitals for symmetry species 3 (B2 ) ------------------------------------------------ Orbital 1 2 3 4 1 Li :py 0.0538 1.2764 0.1264 -0.4342 2 Li :py 0.9630 -0.8504 -0.0340 0.1831 3 Li :dyz -0.0528 -0.0905 1.0004 -0.3341 4 H :py 0.0145 -0.0006 -0.0184 1.1154 Molecular orbitals for symmetry species 4 (A2 ) ------------------------------------------------ Orbital 1 1 Li :dxy 1.0000 Total CPU time used in SIRIUS : 0.05 seconds Total wall time used in SIRIUS : 0.01 seconds Date and time (Linux) : Wed Oct 9 17:19:31 2019 Host name : nazare020.cluster NOTE: 1 informational messages have been issued. Check output, result, and error files for "INFO". .---------------------------------------. | End of Wave Function Section (SIRIUS) | `---------------------------------------' .------------------------------------------. | Starting in Coupled Cluster Section (CC) | `------------------------------------------' ******************************************************************************* ******************************************************************************* * * * * * START OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 18 Number of t2 amplitudes : 246 Total number of amplitudes in ccsd : 264 Iter. 1: Coupled cluster MP2 energy : -7.8531410075314394 Iter. 1: Coupled cluster CC2 energy : -7.8531397332787636 Iter. 2: Coupled cluster CC2 energy : -7.8532396314437287 Iter. 3: Coupled cluster CC2 energy : -7.8532460759408114 Iter. 4: Coupled cluster CC2 energy : -7.8532424690798823 Iter. 5: Coupled cluster CC2 energy : -7.8532429791554934 Iter. 6: Coupled cluster CC2 energy : -7.8532430239582434 Iter. 7: Coupled cluster CC2 energy : -7.8532429894239915 Iter. 8: Coupled cluster CC2 energy : -7.8532429893154205 CC2 energy converged to within 0.10D-07 is -7.853242989315 Final 2-norm of the CC vector function: 5.03287469D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -7.8213629579 Total MP2 energy: -7.8531410075 Total CC2 energy: -7.8532429893 +--------------------------------------------+ ! 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 0.1410388423 3.8378621269 2 0.2513020516 6.8382766788 3 0.2789604071 7.5908988176 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -7.712204146995915 @@ 1 2 -7.601940937716856 @@ 1 3 -7.574282582191174 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.8379 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.7594 % Double Excitation Contribution : 3.2406 % ||T1||/||T2|| : 5.4643 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 | | 0.910874 | | 1 1 | 3 2 | 12 | | -0.329949 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 2 | 10 10 | 55 | -0.074307 | | 1 1 1 1 | 2 1 2 2 | 11 10 | 65 | 0.101702 | | 1 1 1 1 | 4 1 2 2 | 13 10 | 88 | -0.076240 | | 1 1 1 1 | 6 1 2 2 | 15 10 | 115 | 0.057011 | | 1 1 1 1 | 7 1 2 2 | 16 10 | 130 | -0.048111 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9828 Printed all single excitations greater than 0.196733 Printed all double excitations greater than 0.036004 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.8383 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9109 % Double Excitation Contribution : 3.0891 % ||T1||/||T2|| : 5.6010 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 2 | 11 | | 0.966113 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 11 10 | 65 | -0.048839 | | 1 1 1 1 | 2 2 2 2 | 11 11 | 66 | 0.114344 | | 1 1 1 1 | 3 2 2 2 | 12 11 | 77 | -0.035245 | | 1 1 1 1 | 4 2 2 2 | 13 11 | 89 | -0.054422 | | 1 1 1 1 | 6 2 2 2 | 15 11 | 116 | 0.070525 | | 1 1 1 1 | 7 2 2 2 | 16 11 | 131 | -0.052439 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9802 Printed all single excitations greater than 0.196887 Printed all double excitations greater than 0.035152 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.5909 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.1810 % Double Excitation Contribution : 3.8190 % ||T1||/||T2|| : 5.0185 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 | | 0.343622 | | 1 1 | 3 2 | 12 | | 0.908279 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 2 | 10 10 | 55 | -0.042068 | | 1 1 1 1 | 2 1 2 2 | 11 10 | 65 | 0.048887 | | 1 1 1 1 | 3 1 2 2 | 12 10 | 76 | -0.083451 | | 1 1 1 1 | 3 2 2 2 | 12 11 | 77 | 0.097711 | | 1 1 1 1 | 4 3 2 2 | 13 12 | 90 | -0.076695 | | 1 1 1 1 | 6 3 2 2 | 15 12 | 117 | 0.058937 | | 1 1 1 1 | 7 3 2 2 | 16 12 | 132 | -0.055961 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9880 Printed all single excitations greater than 0.196144 Printed all double excitations greater than 0.039084 -------------------------- 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 0.1214635598 3.3051915938 2 0.2215447551 6.0285394502 3 0.2782944172 7.5727763102 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -7.731779429494882 @@ 1 2 -7.631698234233773 @@ 1 3 -7.574948572106376 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.3052 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.5149 % Double Excitation Contribution (+/-): 0.0050 % / 0.4802 % ||T1||/||T2|| : 14.3223 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 | | 0.870609 | | 1 1 | 2 2 | 11 | | -0.352005 | | 1 1 | 3 2 | 12 | | -0.290172 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 11 10 | (-) 65 | 0.033302 | | 1 1 1 1 | 4 1 2 2 | 13 10 | (-) 88 | -0.034346 | | 1 1 1 1 | 6 1 2 2 | 15 10 | (-) 115 | 0.027984 | | 1 1 1 1 | 7 1 2 2 | 16 10 | (-) 130 | -0.025811 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9848 Printed all single excitations greater than 0.199514 Printed all double excitations greater than 0.013930 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.0285 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3311 % Double Excitation Contribution (+/-): 0.0031 % / 0.6658 % ||T1||/||T2|| : 12.1862 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 | | 0.298690 | | 1 1 | 2 2 | 11 | | 0.899266 | | 1 1 | 3 2 | 12 | | -0.252207 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 11 10 | (-) 65 | 0.051819 | | 1 1 1 1 | 4 2 2 2 | 13 11 | (-) 89 | -0.026582 | | 1 1 1 1 | 6 2 2 2 | 15 11 | (-) 116 | 0.036820 | | 1 1 1 1 | 7 2 2 2 | 16 11 | (-) 131 | -0.028812 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9834 Printed all single excitations greater than 0.199330 Printed all double excitations greater than 0.016357 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.5728 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0962 % Double Excitation Contribution (+/-): 0.0048 % / 0.8990 % ||T1||/||T2|| : 10.4709 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 | | 0.363722 | | 1 1 | 3 2 | 12 | | 0.911805 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 11 10 | (-) 65 | 0.037858 | | 1 1 1 1 | 3 1 2 2 | 12 10 | (-) 76 | 0.031676 | | 1 1 1 1 | 3 2 2 2 | 12 11 | (-) 77 | -0.046838 | | 1 1 1 1 | 4 3 2 2 | 13 12 | (-) 90 | -0.037557 | | 1 1 1 1 | 6 3 2 2 | 15 12 | (-) 117 | 0.031435 | | 1 1 1 1 | 7 3 2 2 | 16 12 | (-) 132 | -0.026017 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9856 Printed all single excitations greater than 0.199094 Printed all double excitations greater than 0.019014 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 168 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 5 Start vector guessed from diagonal ... selected element no. 6 Start vector guessed from diagonal ... selected element no. 7 SYMMETRY CLASS NR. 2 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1844729212 5.0197635343 2 0.2876669566 7.8278160797 3 0.4574061238 12.4466537749 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -7.668770068146388 @@ 2 2 -7.565576032746821 @@ 2 3 -7.395836865508585 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.0198 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.8128 % Double Excitation Contribution : 4.1872 % ||T1||/||T2|| : 4.7836 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 | | 0.886761 | | 2 1 | 2 2 | 6 | | 0.412810 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 2 1 2 | 2 11 | 82 | -0.085614 | | 2 1 1 1 | 3 2 1 2 | 3 11 | 83 | 0.108640 | | 2 1 1 1 | 1 2 2 2 | 5 11 | 85 | -0.080497 | | 2 1 1 1 | 3 2 2 2 | 7 11 | 87 | 0.068182 | | 2 1 1 1 | 4 2 2 2 | 8 11 | 88 | -0.055386 | | 2 1 1 1 | 3 4 2 2 | 7 13 | 103 | -0.045459 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9961 Printed all single excitations greater than 0.195768 Printed all double excitations greater than 0.040925 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.8278 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.3775 % Double Excitation Contribution : 3.6225 % ||T1||/||T2|| : 5.1580 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 | | -0.409508 | | 2 1 | 2 2 | 6 | | 0.892065 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 2 1 2 | 2 11 | 82 | 0.043590 | | 2 1 1 1 | 3 2 1 2 | 3 11 | 83 | -0.071911 | | 2 1 1 1 | 3 2 2 2 | 7 11 | 87 | -0.041920 | | 2 1 1 1 | 4 4 1 2 | 4 13 | 100 | -0.067146 | | 2 1 1 1 | 1 4 2 2 | 5 13 | 101 | 0.077383 | | 2 1 1 1 | 3 4 2 2 | 7 13 | 103 | -0.081400 | | 2 1 1 1 | 1 5 1 2 | 1 14 | 105 | 0.048517 | | 2 1 1 1 | 2 5 1 2 | 2 14 | 106 | -0.056187 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9975 Printed all single excitations greater than 0.196344 Printed all double excitations greater than 0.038066 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.4467 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.0290 % Double Excitation Contribution : 2.9710 % ||T1||/||T2|| : 5.7148 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 | | 0.984417 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 6 2 2 | 6 15 | 118 | -0.051403 | | 2 1 1 1 | 3 6 2 2 | 7 15 | 119 | 0.084447 | | 2 1 1 1 | 1 7 1 2 | 1 16 | 121 | -0.064190 | | 2 1 1 1 | 3 7 1 2 | 3 16 | 123 | 0.077492 | | 2 1 1 1 | 4 7 1 2 | 4 16 | 124 | -0.064961 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9966 Printed all single excitations greater than 0.197007 Printed all double excitations greater than 0.034473 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 328 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 5 Start vector guessed from diagonal ... selected element no. 6 Start vector guessed from diagonal ... selected element no. 7 SYMMETRY CLASS NR. 2 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1578095536 4.2942163937 2 0.2712623958 7.3814252744 3 0.4142578931 11.2725306915 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -7.695433435763325 @@ 2 2 -7.581980593495704 @@ 2 3 -7.438985096203147 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.2942 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.5067 % Double Excitation Contribution (+/-): 0.0033 % / 0.4901 % ||T1||/||T2|| : 14.2025 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 | | 0.793828 | | 2 1 | 2 2 | 6 | | 0.573583 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 2 1 2 | 2 11 | (-) 82 | 0.023929 | | 2 1 1 1 | 3 2 1 2 | 3 11 | (-) 83 | -0.036993 | | 2 1 1 1 | 1 2 2 2 | 5 11 | (-) 85 | 0.025908 | | 2 1 1 1 | 3 2 2 2 | 7 11 | (-) 87 | -0.027188 | | 2 1 1 1 | 4 2 2 2 | 8 11 | (-) 88 | 0.022734 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9813 Printed all single excitations greater than 0.199506 Printed all double excitations greater than 0.014047 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.3814 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1410 % Double Excitation Contribution (+/-): 0.0033 % / 0.8556 % ||T1||/||T2|| : 10.7434 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 | | -0.591930 | | 2 1 | 2 2 | 6 | | 0.784082 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 2 1 2 | 2 11 | (-) 82 | -0.029478 | | 2 1 1 1 | 3 2 1 2 | 3 11 | (-) 83 | 0.042390 | | 2 1 1 1 | 1 2 2 2 | 5 11 | (-) 85 | -0.027887 | | 2 1 1 1 | 3 2 2 2 | 7 11 | (-) 87 | 0.028585 | | 2 1 1 1 | 4 2 2 2 | 8 11 | (-) 88 | -0.021783 | | 2 1 1 1 | 4 4 1 2 | 4 13 | (-) 100 | 0.026049 | | 2 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | -0.036205 | | 2 1 1 1 | 3 4 2 2 | 7 13 | (-) 103 | 0.024355 | | 2 1 1 1 | 1 5 1 2 | 1 14 | (-) 105 | -0.023238 | | 2 1 1 1 | 2 5 1 2 | 2 14 | (-) 106 | 0.018988 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9866 Printed all single excitations greater than 0.199139 Printed all double excitations greater than 0.018536 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 11.2725 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4306 % Double Excitation Contribution (+/-): 0.0039 % / 0.5654 % ||T1||/||T2|| : 13.2151 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 2 2 | 6 | | -0.232331 | | 2 1 | 3 2 | 7 | | 0.966982 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | 0.017026 | | 2 1 1 1 | 3 4 2 2 | 7 13 | (-) 103 | -0.016811 | | 2 1 1 1 | 2 6 2 2 | 6 15 | (-) 118 | 0.030904 | | 2 1 1 1 | 3 6 2 2 | 7 15 | (-) 119 | -0.037070 | | 2 1 1 1 | 1 7 1 2 | 1 16 | (-) 121 | 0.030269 | | 2 1 1 1 | 3 7 1 2 | 3 16 | (-) 123 | -0.024646 | | 2 1 1 1 | 4 7 1 2 | 4 16 | (-) 124 | 0.022882 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9970 Printed all single excitations greater than 0.199430 Printed all double excitations greater than 0.015091 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 168 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 5 Start vector guessed from diagonal ... selected element no. 6 Start vector guessed from diagonal ... selected element no. 7 SYMMETRY CLASS NR. 3 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1844729212 5.0197635343 2 0.2876669566 7.8278160797 3 0.4574061238 12.4466537749 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -7.668770068146388 @@ 3 2 -7.565576032746823 @@ 3 3 -7.395836865508586 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.0198 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.8128 % Double Excitation Contribution : 4.1872 % ||T1||/||T2|| : 4.7836 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 | | 0.886761 | | 3 1 | 2 2 | 6 | | 0.412810 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 2 1 2 | 2 11 | 82 | -0.085614 | | 3 1 1 1 | 3 2 1 2 | 3 11 | 83 | 0.108640 | | 3 1 1 1 | 1 2 2 2 | 5 11 | 85 | -0.080497 | | 3 1 1 1 | 3 2 2 2 | 7 11 | 87 | 0.068182 | | 3 1 1 1 | 4 2 2 2 | 8 11 | 88 | -0.055386 | | 3 1 1 1 | 3 4 2 2 | 7 13 | 103 | -0.045459 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9961 Printed all single excitations greater than 0.195768 Printed all double excitations greater than 0.040925 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.8278 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.3775 % Double Excitation Contribution : 3.6225 % ||T1||/||T2|| : 5.1580 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 | | -0.409508 | | 3 1 | 2 2 | 6 | | 0.892065 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 2 1 2 | 2 11 | 82 | 0.043590 | | 3 1 1 1 | 3 2 1 2 | 3 11 | 83 | -0.071911 | | 3 1 1 1 | 3 2 2 2 | 7 11 | 87 | -0.041920 | | 3 1 1 1 | 4 4 1 2 | 4 13 | 100 | -0.067146 | | 3 1 1 1 | 1 4 2 2 | 5 13 | 101 | 0.077383 | | 3 1 1 1 | 3 4 2 2 | 7 13 | 103 | -0.081400 | | 3 1 1 1 | 1 5 1 2 | 1 14 | 105 | 0.048517 | | 3 1 1 1 | 2 5 1 2 | 2 14 | 106 | -0.056187 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9975 Printed all single excitations greater than 0.196344 Printed all double excitations greater than 0.038066 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.4467 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.0290 % Double Excitation Contribution : 2.9710 % ||T1||/||T2|| : 5.7148 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 | | 0.984417 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 6 2 2 | 6 15 | 118 | -0.051403 | | 3 1 1 1 | 3 6 2 2 | 7 15 | 119 | 0.084447 | | 3 1 1 1 | 1 7 1 2 | 1 16 | 121 | -0.064190 | | 3 1 1 1 | 3 7 1 2 | 3 16 | 123 | 0.077492 | | 3 1 1 1 | 4 7 1 2 | 4 16 | 124 | -0.064961 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9966 Printed all single excitations greater than 0.197007 Printed all double excitations greater than 0.034473 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 328 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 5 Start vector guessed from diagonal ... selected element no. 6 Start vector guessed from diagonal ... selected element no. 7 SYMMETRY CLASS NR. 3 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1578095536 4.2942163937 2 0.2712623958 7.3814252744 3 0.4142578931 11.2725306915 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -7.695433435763326 @@ 3 2 -7.581980593495702 @@ 3 3 -7.438985096203147 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.2942 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.5067 % Double Excitation Contribution (+/-): 0.0033 % / 0.4901 % ||T1||/||T2|| : 14.2025 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 | | 0.793828 | | 3 1 | 2 2 | 6 | | 0.573583 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 2 1 2 | 2 11 | (-) 82 | 0.023929 | | 3 1 1 1 | 3 2 1 2 | 3 11 | (-) 83 | -0.036993 | | 3 1 1 1 | 1 2 2 2 | 5 11 | (-) 85 | 0.025908 | | 3 1 1 1 | 3 2 2 2 | 7 11 | (-) 87 | -0.027188 | | 3 1 1 1 | 4 2 2 2 | 8 11 | (-) 88 | 0.022734 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9813 Printed all single excitations greater than 0.199506 Printed all double excitations greater than 0.014047 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.3814 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1410 % Double Excitation Contribution (+/-): 0.0033 % / 0.8556 % ||T1||/||T2|| : 10.7434 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 | | -0.591930 | | 3 1 | 2 2 | 6 | | 0.784082 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 2 1 2 | 2 11 | (-) 82 | -0.029478 | | 3 1 1 1 | 3 2 1 2 | 3 11 | (-) 83 | 0.042390 | | 3 1 1 1 | 1 2 2 2 | 5 11 | (-) 85 | -0.027887 | | 3 1 1 1 | 3 2 2 2 | 7 11 | (-) 87 | 0.028585 | | 3 1 1 1 | 4 2 2 2 | 8 11 | (-) 88 | -0.021783 | | 3 1 1 1 | 4 4 1 2 | 4 13 | (-) 100 | 0.026049 | | 3 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | -0.036205 | | 3 1 1 1 | 3 4 2 2 | 7 13 | (-) 103 | 0.024355 | | 3 1 1 1 | 1 5 1 2 | 1 14 | (-) 105 | -0.023238 | | 3 1 1 1 | 2 5 1 2 | 2 14 | (-) 106 | 0.018988 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9866 Printed all single excitations greater than 0.199139 Printed all double excitations greater than 0.018536 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 11.2725 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4306 % Double Excitation Contribution (+/-): 0.0039 % / 0.5654 % ||T1||/||T2|| : 13.2151 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 2 2 | 6 | | -0.232331 | | 3 1 | 3 2 | 7 | | 0.966982 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | 0.017026 | | 3 1 1 1 | 3 4 2 2 | 7 13 | (-) 103 | -0.016811 | | 3 1 1 1 | 2 6 2 2 | 6 15 | (-) 118 | 0.030904 | | 3 1 1 1 | 3 6 2 2 | 7 15 | (-) 119 | -0.037070 | | 3 1 1 1 | 1 7 1 2 | 1 16 | (-) 121 | 0.030269 | | 3 1 1 1 | 3 7 1 2 | 3 16 | (-) 123 | -0.024646 | | 3 1 1 1 | 4 7 1 2 | 4 16 | (-) 124 | 0.022882 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9970 Printed all single excitations greater than 0.199430 Printed all double excitations greater than 0.015091 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 102 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 2 Start vector guessed from diagonal ... selected element no. 39 Start vector guessed from diagonal ... selected element no. 47 SYMMETRY CLASS NR. 4 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4404942854 11.9864592428 2 0.7321162601 19.9218968405 3 0.8677649139 23.6130844762 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -7.412748703898775 @@ 4 2 -7.121126729195453 @@ 4 3 -6.985478075409483 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.9865 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.6052 % Double Excitation Contribution : 4.3948 % ||T1||/||T2|| : 4.6642 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 | | 0.977776 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 2 2 | 5 5 | 37 | -0.045778 | | 3 2 1 1 | 2 1 2 2 | 6 5 | 38 | -0.044880 | | 3 2 1 1 | 1 2 2 2 | 5 6 | 45 | -0.044880 | | 3 2 1 1 | 2 2 2 2 | 6 6 | 46 | -0.059821 | | 4 1 1 1 | 1 5 2 2 | 2 14 | 92 | -0.076291 | | 4 1 1 1 | 1 6 1 2 | 1 15 | 93 | 0.092077 | | 4 1 1 1 | 1 7 1 2 | 1 16 | 95 | -0.091547 | | 4 1 1 1 | 1 8 1 2 | 1 17 | 97 | 0.064307 | | 4 1 1 1 | 1 8 2 2 | 2 17 | 98 | -0.057248 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9979 Printed all single excitations greater than 0.195556 Printed all double excitations greater than 0.041927 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.9219 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.1814 % Double Excitation Contribution : 99.8186 % ||T1||/||T2|| : 0.0426 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 | | 0.042595 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 2 2 | 5 5 | 37 | 0.998954 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9999 Printed all single excitations greater than 0.008519 Printed all double excitations greater than 0.199818 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 23.6131 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0000 % Double Excitation Contribution : 100.0000 % ||T1||/||T2|| : 0.0000 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 2 2 | 6 5 | 38 | -0.707099 | | 3 2 1 1 | 1 2 2 2 | 5 6 | 45 | 0.707115 | +=============================================================================+ Norm of Printed Amplitude Vector : 1.0000 Printed all single excitations greater than 0.010000 Printed all double excitations greater than 0.200000 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 202 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 2 Start vector guessed from diagonal ... selected element no.139 Start vector guessed from diagonal ... selected element no.147 SYMMETRY CLASS NR. 4 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4371947077 11.8966731662 2 0.7315352428 19.9060865560 3 0.8677672796 23.6131488504 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -7.416048281599106 @@ 4 2 -7.121707746477615 @@ 4 3 -6.985475709702198 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.8967 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4339 % Double Excitation Contribution (+/-): 0.0034 % / 0.5626 % ||T1||/||T2|| : 13.2534 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 | | 0.997163 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 5 2 2 | 2 14 | (-) 92 | 0.029278 | | 4 1 1 1 | 1 6 1 2 | 1 15 | (-) 93 | -0.040889 | | 4 1 1 1 | 1 7 1 2 | 1 16 | (-) 95 | 0.033615 | | 4 1 1 1 | 1 8 1 2 | 1 17 | (-) 97 | -0.029325 | | 4 1 1 1 | 1 8 2 2 | 2 17 | (-) 98 | 0.027902 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9998 Printed all single excitations greater than 0.199433 Printed all double excitations greater than 0.015048 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.9061 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0000 % Double Excitation Contribution (+/-): 0.0000 % / 100.0000 % ||T1||/||T2|| : 0.0000 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 2 2 | 5 5 | (-) 37 | 1.000000 | +=============================================================================+ Norm of Printed Amplitude Vector : 1.0000 Printed all single excitations greater than 0.001000 Printed all double excitations greater than 0.200000 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 23.6131 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0023 % Double Excitation Contribution (+/-): 0.0000 % / 99.9977 % ||T1||/||T2|| : 0.0048 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 | | 0.004754 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 2 2 2 | 5 6 | (-) 45 | 0.999988 | +=============================================================================+ Norm of Printed Amplitude Vector : 1.0000 Printed all single excitations greater than 0.000951 Printed all double excitations greater than 0.199998 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 18 Number of t2 amplitudes : 246 Total number of amplitudes in ccsd : 264 Iter. 1: Coupled cluster RSTAR energy : -7.8532429893154205 Iter. 1: Coupled cluster CCSD energy : -7.8605898676635277 Iter. 2: Coupled cluster CCSD energy : -7.8636471964895005 Iter. 3: Coupled cluster CCSD energy : -7.8637448826582386 Iter. 4: Coupled cluster CCSD energy : -7.8637905711778222 Iter. 5: Coupled cluster CCSD energy : -7.8637911985986184 Iter. 6: Coupled cluster CCSD energy : -7.8637911041267339 Iter. 7: Coupled cluster CCSD energy : -7.8637931575035083 Iter. 8: Coupled cluster CCSD energy : -7.8637934017406010 Iter. 9: Coupled cluster CCSD energy : -7.8637933082650644 Iter. 10: Coupled cluster CCSD energy : -7.8637932465637004 Iter. 11: Coupled cluster CCSD energy : -7.8637932386631855 CCSD energy converged to within 0.10D-07 is -7.863793238663 Final 2-norm of the CC vector function: 4.46815088D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -7.8213629579 Total RSTAR energy: -7.8532429893 Total CCSD energy: -7.8637932387 +--------------------------------------------+ ! 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 0.1330660300 3.6209108677 2 0.2417101573 6.5772679568 3 0.2731028078 7.4315054332 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -7.730727208659017 @@ 1 2 -7.622083081397983 @@ 1 3 -7.590690430813527 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.6209 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.7908 % Double Excitation Contribution : 8.2092 % ||T1||/||T2|| : 3.3439 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 | | 0.885181 | | 1 1 | 3 2 | 12 | | -0.321660 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 2 | 10 10 | 55 | -0.101809 | | 1 1 1 1 | 2 1 2 2 | 11 10 | 65 | 0.159112 | | 1 1 1 1 | 4 1 2 2 | 13 10 | 88 | -0.117533 | | 1 1 1 1 | 6 1 2 2 | 15 10 | 115 | 0.095399 | | 1 1 1 1 | 7 1 2 2 | 16 10 | 130 | -0.101692 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9777 Printed all single excitations greater than 0.191615 Printed all double excitations greater than 0.057303 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.5773 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.2600 % Double Excitation Contribution : 7.7400 % ||T1||/||T2|| : 3.4525 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 2 | 11 | | 0.935706 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 11 10 | 65 | -0.087529 | | 1 1 1 1 | 2 2 2 2 | 11 11 | 66 | 0.161010 | | 1 1 1 1 | 4 2 2 2 | 13 11 | 89 | -0.094480 | | 1 1 1 1 | 6 2 2 2 | 15 11 | 116 | 0.124293 | | 1 1 1 1 | 7 2 2 2 | 16 11 | 131 | -0.112039 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9727 Printed all single excitations greater than 0.192104 Printed all double excitations greater than 0.055642 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.4315 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.0700 % Double Excitation Contribution : 7.9300 % ||T1||/||T2|| : 3.4074 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 | | 0.343301 | | 1 1 | 3 2 | 12 | | 0.881449 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 2 2 | 12 10 | 76 | -0.098556 | | 1 1 1 1 | 6 1 2 2 | 15 10 | 115 | 0.061590 | | 1 1 1 1 | 3 2 2 2 | 12 11 | 77 | 0.141559 | | 1 1 1 1 | 4 3 2 2 | 13 12 | 90 | -0.112905 | | 1 1 1 1 | 6 3 2 2 | 15 12 | 117 | 0.099883 | | 1 1 1 1 | 7 3 2 2 | 16 12 | 132 | -0.103747 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9807 Printed all single excitations greater than 0.191906 Printed all double excitations greater than 0.056320 -------------------------- 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 0.1198597618 3.2615500284 2 0.2177095858 5.9241791844 3 0.2720841110 7.4037852831 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -7.743933476911038 @@ 1 2 -7.646083652900261 @@ 1 3 -7.591709127616949 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.2616 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8112 % Double Excitation Contribution (+/-): 0.0057 % / 1.1831 % ||T1||/||T2|| : 9.1170 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 | | 0.877985 | | 1 1 | 2 2 | 11 | | -0.323023 | | 1 1 | 3 2 | 12 | | -0.297269 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 11 10 | (-) 65 | 0.051613 | | 1 1 1 1 | 4 1 2 2 | 13 10 | (-) 88 | -0.048223 | | 1 1 1 1 | 6 1 2 2 | 15 10 | (-) 115 | 0.047970 | | 1 1 1 1 | 7 1 2 2 | 16 10 | (-) 130 | -0.046740 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9864 Printed all single excitations greater than 0.198808 Printed all double excitations greater than 0.021806 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.9242 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3587 % Double Excitation Contribution (+/-): 0.0026 % / 1.6387 % ||T1||/||T2|| : 7.7413 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 | | 0.250183 | | 1 1 | 2 2 | 11 | | 0.911564 | | 1 1 | 3 2 | 12 | | -0.246110 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 11 10 | (-) 65 | 0.074687 | | 1 1 1 1 | 4 2 2 2 | 13 11 | (-) 89 | -0.044145 | | 1 1 1 1 | 6 2 2 2 | 15 11 | (-) 116 | 0.053500 | | 1 1 1 1 | 7 2 2 2 | 16 11 | (-) 131 | -0.052564 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9835 Printed all single excitations greater than 0.198352 Printed all double excitations greater than 0.025622 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.4038 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8745 % Double Excitation Contribution (+/-): 0.0048 % / 2.1207 % ||T1||/||T2|| : 6.7858 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 | | 0.363508 | | 1 1 | 3 2 | 12 | | 0.903616 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 11 10 | (-) 65 | 0.043142 | | 1 1 1 1 | 3 1 2 2 | 12 10 | (-) 76 | 0.053801 | | 1 1 1 1 | 7 1 2 2 | 16 10 | (-) 130 | -0.029631 | | 1 1 1 1 | 3 2 2 2 | 12 11 | (-) 77 | -0.070824 | | 1 1 1 1 | 4 3 2 2 | 13 12 | (-) 90 | -0.055807 | | 1 1 1 1 | 6 3 2 2 | 15 12 | (-) 117 | 0.051952 | | 1 1 1 1 | 7 3 2 2 | 16 12 | (-) 132 | -0.051710 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9838 Printed all single excitations greater than 0.197863 Printed all double excitations greater than 0.029158 ******************************************************************************* -------------------------- 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 0.1755773020 4.7777014225 2 0.2806069416 7.6357033009 3 0.4467930913 12.1578584708 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -7.688215936691931 @@ 2 2 -7.583186297023888 @@ 2 3 -7.417000147322726 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.7777 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.6929 % Double Excitation Contribution : 9.3071 % ||T1||/||T2|| : 3.1216 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 | | 0.857330 | | 2 1 | 2 2 | 6 | | 0.412351 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 2 1 2 | 2 11 | 82 | -0.110744 | | 2 1 1 1 | 3 2 1 2 | 3 11 | 83 | 0.150432 | | 2 1 1 1 | 1 2 2 2 | 5 11 | 85 | -0.110643 | | 2 1 1 1 | 3 2 2 2 | 7 11 | 87 | 0.108843 | | 2 1 1 1 | 4 2 2 2 | 8 11 | 88 | -0.109014 | | 2 1 1 1 | 4 4 1 2 | 4 13 | 100 | -0.063434 | | 2 1 1 1 | 1 4 2 2 | 5 13 | 101 | 0.071492 | | 2 1 1 1 | 3 4 2 2 | 7 13 | 103 | -0.066074 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9947 Printed all single excitations greater than 0.190466 Printed all double excitations greater than 0.061015 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.6357 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.6673 % Double Excitation Contribution : 8.3327 % ||T1||/||T2|| : 3.3168 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 5 | | -0.415553 | | 2 1 | 2 2 | 6 | | 0.862372 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 2 1 2 | 3 11 | 83 | -0.080159 | | 2 1 1 1 | 3 2 2 2 | 7 11 | 87 | -0.066245 | | 2 1 1 1 | 4 4 1 2 | 4 13 | 100 | -0.107884 | | 2 1 1 1 | 1 4 2 2 | 5 13 | 101 | 0.129810 | | 2 1 1 1 | 3 4 2 2 | 7 13 | 103 | -0.119465 | | 2 1 1 1 | 1 5 1 2 | 1 14 | 105 | 0.087041 | | 2 1 1 1 | 2 5 1 2 | 2 14 | 106 | -0.103540 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9941 Printed all single excitations greater than 0.191486 Printed all double excitations greater than 0.057733 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.1579 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.3366 % Double Excitation Contribution : 8.6634 % ||T1||/||T2|| : 3.2470 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 | | 0.954169 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 6 2 2 | 6 15 | 118 | -0.099267 | | 2 1 1 1 | 3 6 2 2 | 7 15 | 119 | 0.162784 | | 2 1 1 1 | 1 7 1 2 | 1 16 | 121 | -0.109312 | | 2 1 1 1 | 3 7 1 2 | 3 16 | 123 | 0.132115 | | 2 1 1 1 | 4 7 1 2 | 4 16 | 124 | -0.128014 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9963 Printed all single excitations greater than 0.191140 Printed all double excitations greater than 0.058867 ******************************************************************************* -------------------------- 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 0.1541987692 4.1959619537 2 0.2659101451 7.2357831231 3 0.4082690494 11.1095659642 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -7.709594469453716 @@ 2 2 -7.597883093583012 @@ 2 3 -7.455524189264601 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.1960 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4497 % Double Excitation Contribution (+/-): 0.0033 % / 1.5469 % ||T1||/||T2|| : 7.9690 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 | | 0.800624 | | 2 1 | 2 2 | 6 | | 0.558431 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 2 1 2 | 2 11 | (-) 82 | 0.042001 | | 2 1 1 1 | 3 2 1 2 | 3 11 | (-) 83 | -0.061153 | | 2 1 1 1 | 1 2 2 2 | 5 11 | (-) 85 | 0.043071 | | 2 1 1 1 | 3 2 2 2 | 7 11 | (-) 87 | -0.046519 | | 2 1 1 1 | 4 2 2 2 | 8 11 | (-) 88 | 0.045492 | | 2 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | -0.032763 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9826 Printed all single excitations greater than 0.198444 Printed all double excitations greater than 0.024902 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.2358 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9909 % Double Excitation Contribution (+/-): 0.0029 % / 2.0062 % ||T1||/||T2|| : 6.9838 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 | | -0.568216 | | 2 1 | 2 2 | 6 | | 0.795554 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 2 1 2 | 2 11 | (-) 82 | -0.036814 | | 2 1 1 1 | 3 2 1 2 | 3 11 | (-) 83 | 0.052782 | | 2 1 1 1 | 1 2 2 2 | 5 11 | (-) 85 | -0.037710 | | 2 1 1 1 | 3 2 2 2 | 7 11 | (-) 87 | 0.043269 | | 2 1 1 1 | 4 2 2 2 | 8 11 | (-) 88 | -0.041640 | | 2 1 1 1 | 4 4 1 2 | 4 13 | (-) 100 | 0.042650 | | 2 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | -0.060286 | | 2 1 1 1 | 3 4 2 2 | 7 13 | (-) 103 | 0.040847 | | 2 1 1 1 | 1 5 1 2 | 1 14 | (-) 105 | -0.040346 | | 2 1 1 1 | 2 5 1 2 | 2 14 | (-) 106 | 0.038907 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9875 Printed all single excitations greater than 0.197981 Printed all double excitations greater than 0.028349 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 11.1096 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.1705 % Double Excitation Contribution (+/-): 0.0039 % / 1.8256 % ||T1||/||T2|| : 7.3252 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 2 2 | 6 | | -0.209887 | | 2 1 | 3 2 | 7 | | 0.965840 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 6 2 2 | 6 15 | (-) 118 | 0.058999 | | 2 1 1 1 | 3 6 2 2 | 7 15 | (-) 119 | -0.069762 | | 2 1 1 1 | 1 7 1 2 | 1 16 | (-) 121 | 0.050182 | | 2 1 1 1 | 3 7 1 2 | 3 16 | (-) 123 | -0.045175 | | 2 1 1 1 | 4 7 1 2 | 4 16 | (-) 124 | 0.047558 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9960 Printed all single excitations greater than 0.198162 Printed all double excitations greater than 0.027052 ******************************************************************************* -------------------------- 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 0.1755773020 4.7777014225 2 0.2806069416 7.6357033009 3 0.4467930913 12.1578584708 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -7.688215936691932 @@ 3 2 -7.583186297023889 @@ 3 3 -7.417000147322726 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.7777 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.6929 % Double Excitation Contribution : 9.3071 % ||T1||/||T2|| : 3.1216 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 | | 0.857330 | | 3 1 | 2 2 | 6 | | 0.412351 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 2 1 2 | 2 11 | 82 | -0.110744 | | 3 1 1 1 | 3 2 1 2 | 3 11 | 83 | 0.150432 | | 3 1 1 1 | 1 2 2 2 | 5 11 | 85 | -0.110643 | | 3 1 1 1 | 3 2 2 2 | 7 11 | 87 | 0.108843 | | 3 1 1 1 | 4 2 2 2 | 8 11 | 88 | -0.109014 | | 3 1 1 1 | 4 4 1 2 | 4 13 | 100 | -0.063434 | | 3 1 1 1 | 1 4 2 2 | 5 13 | 101 | 0.071492 | | 3 1 1 1 | 3 4 2 2 | 7 13 | 103 | -0.066074 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9947 Printed all single excitations greater than 0.190466 Printed all double excitations greater than 0.061015 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.6357 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.6673 % Double Excitation Contribution : 8.3327 % ||T1||/||T2|| : 3.3168 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 5 | | -0.415553 | | 3 1 | 2 2 | 6 | | 0.862372 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 3 2 1 2 | 3 11 | 83 | -0.080159 | | 3 1 1 1 | 3 2 2 2 | 7 11 | 87 | -0.066245 | | 3 1 1 1 | 4 4 1 2 | 4 13 | 100 | -0.107884 | | 3 1 1 1 | 1 4 2 2 | 5 13 | 101 | 0.129810 | | 3 1 1 1 | 3 4 2 2 | 7 13 | 103 | -0.119465 | | 3 1 1 1 | 1 5 1 2 | 1 14 | 105 | 0.087041 | | 3 1 1 1 | 2 5 1 2 | 2 14 | 106 | -0.103540 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9941 Printed all single excitations greater than 0.191486 Printed all double excitations greater than 0.057733 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.1579 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.3366 % Double Excitation Contribution : 8.6634 % ||T1||/||T2|| : 3.2470 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 | | 0.954169 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 6 2 2 | 6 15 | 118 | -0.099267 | | 3 1 1 1 | 3 6 2 2 | 7 15 | 119 | 0.162784 | | 3 1 1 1 | 1 7 1 2 | 1 16 | 121 | -0.109312 | | 3 1 1 1 | 3 7 1 2 | 3 16 | 123 | 0.132115 | | 3 1 1 1 | 4 7 1 2 | 4 16 | 124 | -0.128014 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9963 Printed all single excitations greater than 0.191140 Printed all double excitations greater than 0.058867 ******************************************************************************* -------------------------- 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 0.1541987692 4.1959619537 2 0.2659101451 7.2357831231 3 0.4082690494 11.1095659642 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -7.709594469453717 @@ 3 2 -7.597883093583012 @@ 3 3 -7.455524189264601 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.1960 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4497 % Double Excitation Contribution (+/-): 0.0033 % / 1.5469 % ||T1||/||T2|| : 7.9690 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 | | 0.800624 | | 3 1 | 2 2 | 6 | | 0.558431 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 2 1 2 | 2 11 | (-) 82 | 0.042001 | | 3 1 1 1 | 3 2 1 2 | 3 11 | (-) 83 | -0.061153 | | 3 1 1 1 | 1 2 2 2 | 5 11 | (-) 85 | 0.043071 | | 3 1 1 1 | 3 2 2 2 | 7 11 | (-) 87 | -0.046519 | | 3 1 1 1 | 4 2 2 2 | 8 11 | (-) 88 | 0.045492 | | 3 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | -0.032763 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9826 Printed all single excitations greater than 0.198444 Printed all double excitations greater than 0.024902 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.2358 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9909 % Double Excitation Contribution (+/-): 0.0029 % / 2.0062 % ||T1||/||T2|| : 6.9838 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 | | -0.568216 | | 3 1 | 2 2 | 6 | | 0.795554 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 2 1 2 | 2 11 | (-) 82 | -0.036814 | | 3 1 1 1 | 3 2 1 2 | 3 11 | (-) 83 | 0.052782 | | 3 1 1 1 | 1 2 2 2 | 5 11 | (-) 85 | -0.037710 | | 3 1 1 1 | 3 2 2 2 | 7 11 | (-) 87 | 0.043269 | | 3 1 1 1 | 4 2 2 2 | 8 11 | (-) 88 | -0.041640 | | 3 1 1 1 | 4 4 1 2 | 4 13 | (-) 100 | 0.042650 | | 3 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | -0.060286 | | 3 1 1 1 | 3 4 2 2 | 7 13 | (-) 103 | 0.040847 | | 3 1 1 1 | 1 5 1 2 | 1 14 | (-) 105 | -0.040346 | | 3 1 1 1 | 2 5 1 2 | 2 14 | (-) 106 | 0.038907 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9875 Printed all single excitations greater than 0.197981 Printed all double excitations greater than 0.028349 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 11.1096 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.1705 % Double Excitation Contribution (+/-): 0.0039 % / 1.8256 % ||T1||/||T2|| : 7.3252 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 2 2 | 6 | | -0.209887 | | 3 1 | 3 2 | 7 | | 0.965840 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 6 2 2 | 6 15 | (-) 118 | 0.058999 | | 3 1 1 1 | 3 6 2 2 | 7 15 | (-) 119 | -0.069762 | | 3 1 1 1 | 1 7 1 2 | 1 16 | (-) 121 | 0.050182 | | 3 1 1 1 | 3 7 1 2 | 3 16 | (-) 123 | -0.045175 | | 3 1 1 1 | 4 7 1 2 | 4 16 | (-) 124 | 0.047558 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9960 Printed all single excitations greater than 0.198162 Printed all double excitations greater than 0.027052 ******************************************************************************* -------------------------- 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 0.4268774254 11.6159256335 2 0.5863825915 15.9562819922 3 0.6949693373 18.9110776503 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -7.436915813248900 @@ 4 2 -7.277410647132430 @@ 4 3 -7.168823901405581 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.6159 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 88.1782 % Double Excitation Contribution : 11.8218 % ||T1||/||T2|| : 2.7311 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 | | 0.939030 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 2 2 | 6 5 | 38 | -0.084422 | | 3 2 1 1 | 1 2 2 2 | 5 6 | 45 | -0.084422 | | 3 2 1 1 | 2 2 2 2 | 6 6 | 46 | -0.113521 | | 3 2 1 1 | 3 2 2 2 | 7 6 | 47 | -0.072458 | | 3 2 1 1 | 2 3 2 2 | 6 7 | 54 | -0.072458 | | 4 1 1 1 | 1 5 2 2 | 2 14 | 92 | -0.104117 | | 4 1 1 1 | 1 6 1 2 | 1 15 | 93 | 0.145707 | | 4 1 1 1 | 1 7 1 2 | 1 16 | 95 | -0.111311 | | 4 1 1 1 | 1 8 1 2 | 1 17 | 97 | 0.105029 | | 4 1 1 1 | 1 8 2 2 | 2 17 | 98 | -0.106974 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9932 Printed all single excitations greater than 0.187806 Printed all double excitations greater than 0.068766 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.9563 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 2.1667 % Double Excitation Contribution : 97.8333 % ||T1||/||T2|| : 0.1488 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 | | -0.147189 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 2 2 | 5 5 | 37 | -0.444207 | | 3 2 1 1 | 2 1 2 2 | 6 5 | 38 | -0.463245 | | 3 2 1 1 | 1 2 2 2 | 5 6 | 45 | -0.463245 | | 3 2 1 1 | 2 2 2 2 | 6 6 | 46 | -0.383339 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.8917 Printed all single excitations greater than 0.029439 Printed all double excitations greater than 0.197821 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 18.9111 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 | -0.649285 | | 3 2 1 1 | 3 1 2 2 | 7 5 | 39 | -0.262843 | | 3 2 1 1 | 1 2 2 2 | 5 6 | 45 | 0.649285 | | 3 2 1 1 | 1 3 2 2 | 5 7 | 53 | 0.262843 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9906 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 0.4288199105 11.6687833416 2 0.5649179867 15.3722003844 3 0.6999192999 19.0457729848 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -7.434973328161111 @@ 4 2 -7.298875251920053 @@ 4 3 -7.163873938791208 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.6688 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0077 % Double Excitation Contribution (+/-): 0.0032 % / 1.9891 % ||T1||/||T2|| : 7.0138 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 | | 0.989987 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 5 2 2 | 2 14 | (-) 92 | 0.056808 | | 4 1 1 1 | 1 6 1 2 | 1 15 | (-) 93 | -0.078024 | | 4 1 1 1 | 1 7 1 2 | 1 16 | (-) 95 | 0.058603 | | 4 1 1 1 | 1 8 1 2 | 1 17 | (-) 97 | -0.054553 | | 4 1 1 1 | 1 8 2 2 | 2 17 | (-) 98 | 0.057245 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9995 Printed all single excitations greater than 0.197998 Printed all double excitations greater than 0.028230 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.3722 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0000 % Double Excitation Contribution (+/-): 0.0086 % / 99.9914 % ||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 | -0.429116 | | 3 2 1 1 | 2 1 2 2 | 6 5 | (-) 38 | -0.466081 | | 3 2 1 1 | 3 1 2 2 | 7 5 | (-) 39 | -0.212936 | | 3 2 1 1 | 1 2 2 2 | 5 6 | (-) 45 | -0.466081 | | 3 2 1 1 | 2 2 2 2 | 6 6 | (-) 46 | -0.435484 | | 3 2 1 1 | 3 2 2 2 | 7 6 | (-) 47 | -0.203993 | | 3 2 1 1 | 1 3 2 2 | 5 7 | (-) 53 | -0.212936 | | 3 2 1 1 | 2 3 2 2 | 6 7 | (-) 54 | -0.203990 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9910 Printed all single excitations greater than 0.001000 Printed all double excitations greater than 0.200000 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.0458 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.2492 % Double Excitation Contribution (+/-): 0.0036 % / 99.7472 % ||T1||/||T2|| : 0.0500 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 | | 0.049923 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 2 2 | 6 5 | (-) 38 | -0.647465 | | 3 2 1 1 | 3 1 2 2 | 7 5 | (-) 39 | -0.259617 | | 3 2 1 1 | 1 2 2 2 | 5 6 | (-) 45 | 0.647468 | | 3 2 1 1 | 1 3 2 2 | 5 7 | (-) 53 | 0.259603 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9878 Printed all single excitations greater than 0.009985 Printed all double excitations greater than 0.199751 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 : -7.8637932386631855 Iter. 1: Coupled cluster CC3 energy : -7.8638431364732462 Iter. 2: Coupled cluster CC3 energy : -7.8638527844377508 Iter. 3: Coupled cluster CC3 energy : -7.8638560168172500 Iter. 4: Coupled cluster CC3 energy : -7.8638564761861627 Iter. 5: Coupled cluster CC3 energy : -7.8638563942251327 Iter. 6: Coupled cluster CC3 energy : -7.8638562744443492 Iter. 7: Coupled cluster CC3 energy : -7.8638562451941523 Iter. 8: Coupled cluster CC3 energy : -7.8638562478431826 CC3 energy converged to within 0.10D-07 is -7.863856247843 Final 2-norm of the CC vector function: 2.07239517D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -7.8213629579 Total RSTAR energy: -7.8637932387 Total CC3 energy: -7.8638562478 +--------------------------------------------+ ! 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= 0.273103 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1328994014 3.6163766722 2 0.2416755529 6.5763263245 3 0.2730759516 7.4307746368 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -7.730956846464797 @@ 1 2 -7.622180694929952 @@ 1 3 -7.590780296266956 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.6164 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.6694 % Double Excitation Contribution : 8.3306 % ||T1||/||T2|| : 3.3172 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 | | 0.884369 | | 1 1 | 3 2 | 12 | | -0.321553 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 2 | 10 10 | 55 | -0.102860 | | 1 1 1 1 | 2 1 2 2 | 11 10 | 65 | 0.160588 | | 1 1 1 1 | 4 1 2 2 | 13 10 | 88 | -0.118446 | | 1 1 1 1 | 6 1 2 2 | 15 10 | 115 | 0.095539 | | 1 1 1 1 | 7 1 2 2 | 16 10 | 130 | -0.101962 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9775 Printed all single excitations greater than 0.191488 Printed all double excitations greater than 0.057725 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.5763 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.1813 % Double Excitation Contribution : 7.8187 % ||T1||/||T2|| : 3.4336 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 2 | 11 | | 0.935136 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 11 10 | 65 | -0.088313 | | 1 1 1 1 | 2 2 2 2 | 11 11 | 66 | 0.162059 | | 1 1 1 1 | 4 2 2 2 | 13 11 | 89 | -0.095061 | | 1 1 1 1 | 6 2 2 2 | 15 11 | 116 | 0.124638 | | 1 1 1 1 | 7 2 2 2 | 16 11 | 131 | -0.112286 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9725 Printed all single excitations greater than 0.192022 Printed all double excitations greater than 0.055924 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.4308 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.9704 % Double Excitation Contribution : 8.0296 % ||T1||/||T2|| : 3.3844 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 | | 0.343628 | | 1 1 | 3 2 | 12 | | 0.880999 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 2 2 | 12 10 | 76 | -0.099553 | | 1 1 1 1 | 6 1 2 2 | 15 10 | 115 | 0.061926 | | 1 1 1 1 | 3 2 2 2 | 12 11 | 77 | 0.142702 | | 1 1 1 1 | 4 3 2 2 | 13 12 | 90 | -0.113791 | | 1 1 1 1 | 6 3 2 2 | 15 12 | 117 | 0.100154 | | 1 1 1 1 | 7 3 2 2 | 16 12 | 132 | -0.103978 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9809 Printed all single excitations greater than 0.191802 Printed all double excitations greater than 0.056673 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= 0.273076 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.132899 3.616377 2 0.241676 6.576326 3 0.273076 7.430775 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 -7.590780295991096 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.6164 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.6694 % Double Excitation Contribution : 8.3306 % ||T1||/||T2|| : 3.3172 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 | | 0.884369 | | 1 1 | 3 2 | 12 | | -0.321553 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 2 | 10 10 | 55 | -0.102860 | | 1 1 1 1 | 2 1 2 2 | 11 10 | 65 | 0.160588 | | 1 1 1 1 | 4 1 2 2 | 13 10 | 88 | -0.118446 | | 1 1 1 1 | 6 1 2 2 | 15 10 | 115 | 0.095539 | | 1 1 1 1 | 7 1 2 2 | 16 10 | 130 | -0.101962 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9775 Printed all single excitations greater than 0.191488 Printed all double excitations greater than 0.057725 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.5763 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.1813 % Double Excitation Contribution : 7.8187 % ||T1||/||T2|| : 3.4336 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 2 | 11 | | 0.935136 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 11 10 | 65 | -0.088313 | | 1 1 1 1 | 2 2 2 2 | 11 11 | 66 | 0.162059 | | 1 1 1 1 | 4 2 2 2 | 13 11 | 89 | -0.095061 | | 1 1 1 1 | 6 2 2 2 | 15 11 | 116 | 0.124638 | | 1 1 1 1 | 7 2 2 2 | 16 11 | 131 | -0.112286 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9725 Printed all single excitations greater than 0.192022 Printed all double excitations greater than 0.055924 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.4308 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.9704 % Double Excitation Contribution : 8.0296 % ||T1||/||T2|| : 3.3844 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 | | 0.343628 | | 1 1 | 3 2 | 12 | | 0.880999 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 2 2 | 12 10 | 76 | -0.099553 | | 1 1 1 1 | 6 1 2 2 | 15 10 | 115 | 0.061926 | | 1 1 1 1 | 3 2 2 2 | 12 11 | 77 | 0.142702 | | 1 1 1 1 | 4 3 2 2 | 13 12 | 90 | -0.113791 | | 1 1 1 1 | 6 3 2 2 | 15 12 | 117 | 0.100154 | | 1 1 1 1 | 7 3 2 2 | 16 12 | 132 | -0.103978 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9809 Printed all single excitations greater than 0.191802 Printed all double excitations greater than 0.056673 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= 0.241676 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.132900 3.616399 2 0.241675 6.576322 Converged root to diff. 0.000000 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -7.622180847116370 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.6164 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.6694 % Double Excitation Contribution : 8.3306 % ||T1||/||T2|| : 3.3172 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 | | 0.884369 | | 1 1 | 3 2 | 12 | | -0.321554 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 2 | 10 10 | 55 | -0.102860 | | 1 1 1 1 | 2 1 2 2 | 11 10 | 65 | 0.160587 | | 1 1 1 1 | 4 1 2 2 | 13 10 | 88 | -0.118446 | | 1 1 1 1 | 6 1 2 2 | 15 10 | 115 | 0.095539 | | 1 1 1 1 | 7 1 2 2 | 16 10 | 130 | -0.101962 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9775 Printed all single excitations greater than 0.191488 Printed all double excitations greater than 0.057725 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.5763 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.1813 % Double Excitation Contribution : 7.8187 % ||T1||/||T2|| : 3.4336 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 2 | 11 | | 0.935137 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 11 10 | 65 | -0.088313 | | 1 1 1 1 | 2 2 2 2 | 11 11 | 66 | 0.162059 | | 1 1 1 1 | 4 2 2 2 | 13 11 | 89 | -0.095062 | | 1 1 1 1 | 6 2 2 2 | 15 11 | 116 | 0.124638 | | 1 1 1 1 | 7 2 2 2 | 16 11 | 131 | -0.112286 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9725 Printed all single excitations greater than 0.192022 Printed all double excitations greater than 0.055924 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.132900 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.132903 3.616474 Converged root to diff. -0.000003 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -7.730953269496349 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.6165 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.6694 % Double Excitation Contribution : 8.3306 % ||T1||/||T2|| : 3.3172 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 | | 0.884369 | | 1 1 | 3 2 | 12 | | -0.321554 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 2 | 10 10 | 55 | -0.102860 | | 1 1 1 1 | 2 1 2 2 | 11 10 | 65 | 0.160587 | | 1 1 1 1 | 4 1 2 2 | 13 10 | 88 | -0.118446 | | 1 1 1 1 | 6 1 2 2 | 15 10 | 115 | 0.095539 | | 1 1 1 1 | 7 1 2 2 | 16 10 | 130 | -0.101962 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9775 Printed all single excitations greater than 0.191488 Printed all double excitations greater than 0.057725 -------------------------- 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= 0.272084 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1199208679 3.2632128112 2 0.2177639381 5.9256581859 3 0.2720624878 7.4031968842 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -7.743935379943354 @@ 1 2 -7.646092309774716 @@ 1 3 -7.591793760057890 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.2632 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7954 % Double Excitation Contribution (+/-): 0.0059 % / 1.1987 % ||T1||/||T2|| : 9.0561 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 | | 0.877925 | | 1 1 | 2 2 | 11 | | -0.322601 | | 1 1 | 3 2 | 12 | | -0.297665 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 11 10 | (-) 65 | 0.052098 | | 1 1 1 1 | 4 1 2 2 | 13 10 | (-) 88 | -0.048634 | | 1 1 1 1 | 6 1 2 2 | 15 10 | (-) 115 | 0.048176 | | 1 1 1 1 | 7 1 2 2 | 16 10 | (-) 130 | -0.046821 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9864 Printed all single excitations greater than 0.198792 Printed all double excitations greater than 0.021951 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.9257 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3390 % Double Excitation Contribution (+/-): 0.0027 % / 1.6583 % ||T1||/||T2|| : 7.6944 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 | | 0.249640 | | 1 1 | 2 2 | 11 | | 0.911638 | | 1 1 | 3 2 | 12 | | -0.245857 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 11 10 | (-) 65 | 0.075396 | | 1 1 1 1 | 3 2 2 2 | 12 11 | (-) 77 | 0.025880 | | 1 1 1 1 | 4 2 2 2 | 13 11 | (-) 89 | -0.044406 | | 1 1 1 1 | 6 2 2 2 | 15 11 | (-) 116 | 0.053618 | | 1 1 1 1 | 7 2 2 2 | 16 11 | (-) 131 | -0.052695 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9838 Printed all single excitations greater than 0.198332 Printed all double excitations greater than 0.025776 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.4032 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8446 % Double Excitation Contribution (+/-): 0.0050 % / 2.1503 % ||T1||/||T2|| : 6.7376 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 | | 0.363656 | | 1 1 | 3 2 | 12 | | 0.903366 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 11 10 | (-) 65 | 0.043471 | | 1 1 1 1 | 3 1 2 2 | 12 10 | (-) 76 | 0.054441 | | 1 1 1 1 | 7 1 2 2 | 16 10 | (-) 130 | -0.029765 | | 1 1 1 1 | 3 2 2 2 | 12 11 | (-) 77 | -0.071453 | | 1 1 1 1 | 4 3 2 2 | 13 12 | (-) 90 | -0.056270 | | 1 1 1 1 | 6 3 2 2 | 15 12 | (-) 117 | 0.052120 | | 1 1 1 1 | 7 3 2 2 | 16 12 | (-) 132 | -0.051852 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9837 Printed all single excitations greater than 0.197833 Printed all double excitations greater than 0.029362 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= 0.272062 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.119921 3.263213 2 0.217764 5.925658 3 0.272062 7.403197 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 -7.591793760811599 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.2632 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7954 % Double Excitation Contribution (+/-): 0.0059 % / 1.1987 % ||T1||/||T2|| : 9.0561 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 | | 0.877925 | | 1 1 | 2 2 | 11 | | -0.322601 | | 1 1 | 3 2 | 12 | | -0.297665 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 11 10 | (-) 65 | 0.052098 | | 1 1 1 1 | 4 1 2 2 | 13 10 | (-) 88 | -0.048634 | | 1 1 1 1 | 6 1 2 2 | 15 10 | (-) 115 | 0.048176 | | 1 1 1 1 | 7 1 2 2 | 16 10 | (-) 130 | -0.046821 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9864 Printed all single excitations greater than 0.198792 Printed all double excitations greater than 0.021951 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.9257 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3390 % Double Excitation Contribution (+/-): 0.0027 % / 1.6583 % ||T1||/||T2|| : 7.6944 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 | | 0.249640 | | 1 1 | 2 2 | 11 | | 0.911638 | | 1 1 | 3 2 | 12 | | -0.245857 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 11 10 | (-) 65 | 0.075396 | | 1 1 1 1 | 3 2 2 2 | 12 11 | (-) 77 | 0.025880 | | 1 1 1 1 | 4 2 2 2 | 13 11 | (-) 89 | -0.044406 | | 1 1 1 1 | 6 2 2 2 | 15 11 | (-) 116 | 0.053618 | | 1 1 1 1 | 7 2 2 2 | 16 11 | (-) 131 | -0.052695 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9838 Printed all single excitations greater than 0.198332 Printed all double excitations greater than 0.025776 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.4032 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8446 % Double Excitation Contribution (+/-): 0.0050 % / 2.1503 % ||T1||/||T2|| : 6.7376 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 | | 0.363656 | | 1 1 | 3 2 | 12 | | 0.903366 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 11 10 | (-) 65 | 0.043471 | | 1 1 1 1 | 3 1 2 2 | 12 10 | (-) 76 | 0.054441 | | 1 1 1 1 | 7 1 2 2 | 16 10 | (-) 130 | -0.029765 | | 1 1 1 1 | 3 2 2 2 | 12 11 | (-) 77 | -0.071453 | | 1 1 1 1 | 4 3 2 2 | 13 12 | (-) 90 | -0.056270 | | 1 1 1 1 | 6 3 2 2 | 15 12 | (-) 117 | 0.052120 | | 1 1 1 1 | 7 3 2 2 | 16 12 | (-) 132 | -0.051852 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9837 Printed all single excitations greater than 0.197833 Printed all double excitations greater than 0.029362 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= 0.217764 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.119919 3.263160 2 0.217762 5.925614 Converged root to diff. 0.000002 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -7.646093932195751 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.2632 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7954 % Double Excitation Contribution (+/-): 0.0059 % / 1.1987 % ||T1||/||T2|| : 9.0561 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 | | 0.877925 | | 1 1 | 2 2 | 11 | | -0.322599 | | 1 1 | 3 2 | 12 | | -0.297665 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 11 10 | (-) 65 | 0.052098 | | 1 1 1 1 | 4 1 2 2 | 13 10 | (-) 88 | -0.048634 | | 1 1 1 1 | 6 1 2 2 | 15 10 | (-) 115 | 0.048176 | | 1 1 1 1 | 7 1 2 2 | 16 10 | (-) 130 | -0.046821 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9864 Printed all single excitations greater than 0.198792 Printed all double excitations greater than 0.021951 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.9256 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3390 % Double Excitation Contribution (+/-): 0.0027 % / 1.6583 % ||T1||/||T2|| : 7.6944 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 | | 0.249634 | | 1 1 | 2 2 | 11 | | 0.911640 | | 1 1 | 3 2 | 12 | | -0.245855 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 11 10 | (-) 65 | 0.075396 | | 1 1 1 1 | 3 2 2 2 | 12 11 | (-) 77 | 0.025879 | | 1 1 1 1 | 4 2 2 2 | 13 11 | (-) 89 | -0.044407 | | 1 1 1 1 | 6 2 2 2 | 15 11 | (-) 116 | 0.053618 | | 1 1 1 1 | 7 2 2 2 | 16 11 | (-) 131 | -0.052695 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9838 Printed all single excitations greater than 0.198332 Printed all double excitations greater than 0.025776 Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.119919 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.119916 3.263067 Converged root to diff. 0.000003 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -7.743940735790581 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.2631 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7954 % Double Excitation Contribution (+/-): 0.0059 % / 1.1987 % ||T1||/||T2|| : 9.0561 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 | | 0.877925 | | 1 1 | 2 2 | 11 | | -0.322599 | | 1 1 | 3 2 | 12 | | -0.297665 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 11 10 | (-) 65 | 0.052098 | | 1 1 1 1 | 4 1 2 2 | 13 10 | (-) 88 | -0.048634 | | 1 1 1 1 | 6 1 2 2 | 15 10 | (-) 115 | 0.048176 | | 1 1 1 1 | 7 1 2 2 | 16 10 | (-) 130 | -0.046821 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9864 Printed all single excitations greater than 0.198792 Printed all double excitations greater than 0.021951 ******************************************************************************* -------------------------- 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= 0.446793 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1754857758 4.7752108680 2 0.2805266556 7.6335186058 3 0.4467637918 12.1570611898 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -7.688370472067098 @@ 2 2 -7.583329592274916 @@ 2 3 -7.417092456043201 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.7752 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.5824 % Double Excitation Contribution : 9.4176 % ||T1||/||T2|| : 3.1014 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 | | 0.856436 | | 2 1 | 2 2 | 6 | | 0.412861 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 2 1 2 | 2 11 | 82 | -0.111797 | | 2 1 1 1 | 3 2 1 2 | 3 11 | 83 | 0.151486 | | 2 1 1 1 | 1 2 2 2 | 5 11 | 85 | -0.111290 | | 2 1 1 1 | 3 2 2 2 | 7 11 | 87 | 0.109028 | | 2 1 1 1 | 4 2 2 2 | 8 11 | 88 | -0.109173 | | 2 1 1 1 | 4 4 1 2 | 4 13 | 100 | -0.064192 | | 2 1 1 1 | 1 4 2 2 | 5 13 | 101 | 0.072228 | | 2 1 1 1 | 3 4 2 2 | 7 13 | 103 | -0.066514 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9947 Printed all single excitations greater than 0.190350 Printed all double excitations greater than 0.061376 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.6335 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.5690 % Double Excitation Contribution : 8.4310 % ||T1||/||T2|| : 3.2956 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 | | -0.416225 | | 2 1 | 2 2 | 6 | | 0.861476 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 2 1 2 | 3 11 | 83 | -0.080870 | | 2 1 1 1 | 3 2 2 2 | 7 11 | 87 | -0.066595 | | 2 1 1 1 | 4 4 1 2 | 4 13 | 100 | -0.108995 | | 2 1 1 1 | 1 4 2 2 | 5 13 | 101 | 0.130728 | | 2 1 1 1 | 3 4 2 2 | 7 13 | 103 | -0.120096 | | 2 1 1 1 | 1 5 1 2 | 1 14 | 105 | 0.087157 | | 2 1 1 1 | 2 5 1 2 | 2 14 | 106 | -0.103651 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9940 Printed all single excitations greater than 0.191383 Printed all double excitations greater than 0.058072 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.1571 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.2357 % Double Excitation Contribution : 8.7643 % ||T1||/||T2|| : 3.2264 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 | | 0.953642 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 6 2 2 | 6 15 | 118 | -0.100252 | | 2 1 1 1 | 3 6 2 2 | 7 15 | 119 | 0.164113 | | 2 1 1 1 | 1 7 1 2 | 1 16 | 121 | -0.110055 | | 2 1 1 1 | 3 7 1 2 | 3 16 | 123 | 0.132445 | | 2 1 1 1 | 4 7 1 2 | 4 16 | 124 | -0.128242 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9963 Printed all single excitations greater than 0.191035 Printed all double excitations greater than 0.059209 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= 0.446764 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.175486 4.775211 2 0.280527 7.633519 3 0.446764 12.157061 Converged root to diff. -0.000000 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 3 -7.417092455695429 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.7752 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.5824 % Double Excitation Contribution : 9.4176 % ||T1||/||T2|| : 3.1014 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 | | 0.856436 | | 2 1 | 2 2 | 6 | | 0.412861 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 2 1 2 | 2 11 | 82 | -0.111797 | | 2 1 1 1 | 3 2 1 2 | 3 11 | 83 | 0.151486 | | 2 1 1 1 | 1 2 2 2 | 5 11 | 85 | -0.111290 | | 2 1 1 1 | 3 2 2 2 | 7 11 | 87 | 0.109028 | | 2 1 1 1 | 4 2 2 2 | 8 11 | 88 | -0.109173 | | 2 1 1 1 | 4 4 1 2 | 4 13 | 100 | -0.064192 | | 2 1 1 1 | 1 4 2 2 | 5 13 | 101 | 0.072228 | | 2 1 1 1 | 3 4 2 2 | 7 13 | 103 | -0.066514 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9947 Printed all single excitations greater than 0.190350 Printed all double excitations greater than 0.061376 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.6335 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.5690 % Double Excitation Contribution : 8.4310 % ||T1||/||T2|| : 3.2956 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 | | -0.416225 | | 2 1 | 2 2 | 6 | | 0.861476 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 2 1 2 | 3 11 | 83 | -0.080870 | | 2 1 1 1 | 3 2 2 2 | 7 11 | 87 | -0.066595 | | 2 1 1 1 | 4 4 1 2 | 4 13 | 100 | -0.108995 | | 2 1 1 1 | 1 4 2 2 | 5 13 | 101 | 0.130728 | | 2 1 1 1 | 3 4 2 2 | 7 13 | 103 | -0.120096 | | 2 1 1 1 | 1 5 1 2 | 1 14 | 105 | 0.087157 | | 2 1 1 1 | 2 5 1 2 | 2 14 | 106 | -0.103651 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9940 Printed all single excitations greater than 0.191383 Printed all double excitations greater than 0.058072 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.1571 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.2357 % Double Excitation Contribution : 8.7643 % ||T1||/||T2|| : 3.2264 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 | | 0.953642 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 6 2 2 | 6 15 | 118 | -0.100252 | | 2 1 1 1 | 3 6 2 2 | 7 15 | 119 | 0.164113 | | 2 1 1 1 | 1 7 1 2 | 1 16 | 121 | -0.110055 | | 2 1 1 1 | 3 7 1 2 | 3 16 | 123 | 0.132445 | | 2 1 1 1 | 4 7 1 2 | 4 16 | 124 | -0.128242 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9963 Printed all single excitations greater than 0.191035 Printed all double excitations greater than 0.059209 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= 0.280527 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.175490 4.775317 2 0.280530 7.633613 Converged root to diff. -0.000003 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -7.583326114815432 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.7753 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.5859 % Double Excitation Contribution : 9.4141 % ||T1||/||T2|| : 3.1020 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 | | 0.856463 | | 2 1 | 2 2 | 6 | | 0.412847 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 2 1 2 | 2 11 | 82 | -0.111757 | | 2 1 1 1 | 3 2 1 2 | 3 11 | 83 | 0.151447 | | 2 1 1 1 | 1 2 2 2 | 5 11 | 85 | -0.111268 | | 2 1 1 1 | 3 2 2 2 | 7 11 | 87 | 0.109024 | | 2 1 1 1 | 4 2 2 2 | 8 11 | 88 | -0.109176 | | 2 1 1 1 | 4 4 1 2 | 4 13 | 100 | -0.064173 | | 2 1 1 1 | 1 4 2 2 | 5 13 | 101 | 0.072206 | | 2 1 1 1 | 3 4 2 2 | 7 13 | 103 | -0.066501 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9947 Printed all single excitations greater than 0.190353 Printed all double excitations greater than 0.061365 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.6336 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.5690 % Double Excitation Contribution : 8.4310 % ||T1||/||T2|| : 3.2956 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 | | -0.416203 | | 2 1 | 2 2 | 6 | | 0.861487 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 2 1 2 | 3 11 | 83 | -0.080865 | | 2 1 1 1 | 3 2 2 2 | 7 11 | 87 | -0.066592 | | 2 1 1 1 | 4 4 1 2 | 4 13 | 100 | -0.108997 | | 2 1 1 1 | 1 4 2 2 | 5 13 | 101 | 0.130730 | | 2 1 1 1 | 3 4 2 2 | 7 13 | 103 | -0.120098 | | 2 1 1 1 | 1 5 1 2 | 1 14 | 105 | 0.087158 | | 2 1 1 1 | 2 5 1 2 | 2 14 | 106 | -0.103653 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9940 Printed all single excitations greater than 0.191383 Printed all double excitations greater than 0.058072 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.175490 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.175492 4.775384 Converged root to diff. -0.000002 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 1 -7.688364121341728 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.7754 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.5859 % Double Excitation Contribution : 9.4141 % ||T1||/||T2|| : 3.1020 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 | | 0.856463 | | 2 1 | 2 2 | 6 | | 0.412847 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 2 1 2 | 2 11 | 82 | -0.111757 | | 2 1 1 1 | 3 2 1 2 | 3 11 | 83 | 0.151447 | | 2 1 1 1 | 1 2 2 2 | 5 11 | 85 | -0.111268 | | 2 1 1 1 | 3 2 2 2 | 7 11 | 87 | 0.109024 | | 2 1 1 1 | 4 2 2 2 | 8 11 | 88 | -0.109176 | | 2 1 1 1 | 4 4 1 2 | 4 13 | 100 | -0.064173 | | 2 1 1 1 | 1 4 2 2 | 5 13 | 101 | 0.072206 | | 2 1 1 1 | 3 4 2 2 | 7 13 | 103 | -0.066501 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9947 Printed all single excitations greater than 0.190353 Printed all double excitations greater than 0.061365 ******************************************************************************* -------------------------- 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= 0.408269 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1541884807 4.1956819883 2 0.2658917942 7.2352837695 3 0.4082423506 11.1088394539 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -7.709667767172836 @@ 2 2 -7.597964453671946 @@ 2 3 -7.455613897210172 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.1957 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4288 % Double Excitation Contribution (+/-): 0.0035 % / 1.5677 % ||T1||/||T2|| : 7.9149 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 | | 0.800274 | | 2 1 | 2 2 | 6 | | 0.558744 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 2 1 2 | 2 11 | (-) 82 | 0.042459 | | 2 1 1 1 | 3 2 1 2 | 3 11 | (-) 83 | -0.061633 | | 2 1 1 1 | 1 2 2 2 | 5 11 | (-) 85 | 0.043385 | | 2 1 1 1 | 3 2 2 2 | 7 11 | (-) 87 | -0.046646 | | 2 1 1 1 | 4 2 2 2 | 8 11 | (-) 88 | 0.045596 | | 2 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | -0.033106 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9826 Printed all single excitations greater than 0.198423 Printed all double excitations greater than 0.025069 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.2353 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9653 % Double Excitation Contribution (+/-): 0.0031 % / 2.0316 % ||T1||/||T2|| : 6.9389 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 | | -0.568354 | | 2 1 | 2 2 | 6 | | 0.795319 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 2 1 2 | 2 11 | (-) 82 | -0.037233 | | 2 1 1 1 | 3 2 1 2 | 3 11 | (-) 83 | 0.053227 | | 2 1 1 1 | 1 2 2 2 | 5 11 | (-) 85 | -0.037993 | | 2 1 1 1 | 3 2 2 2 | 7 11 | (-) 87 | 0.043418 | | 2 1 1 1 | 4 2 2 2 | 8 11 | (-) 88 | -0.041756 | | 2 1 1 1 | 4 4 1 2 | 4 13 | (-) 100 | 0.043066 | | 2 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | -0.060726 | | 2 1 1 1 | 3 4 2 2 | 7 13 | (-) 103 | 0.041134 | | 2 1 1 1 | 1 5 1 2 | 1 14 | (-) 105 | -0.040433 | | 2 1 1 1 | 2 5 1 2 | 2 14 | (-) 106 | 0.039000 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9875 Printed all single excitations greater than 0.197955 Printed all double excitations greater than 0.028528 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 11.1088 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.1420 % Double Excitation Contribution (+/-): 0.0041 % / 1.8539 % ||T1||/||T2|| : 7.2678 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 2 2 | 6 | | -0.209592 | | 2 1 | 3 2 | 7 | | 0.965765 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 6 2 2 | 6 15 | (-) 118 | 0.059668 | | 2 1 1 1 | 3 6 2 2 | 7 15 | (-) 119 | -0.070314 | | 2 1 1 1 | 1 7 1 2 | 1 16 | (-) 121 | 0.050525 | | 2 1 1 1 | 3 7 1 2 | 3 16 | (-) 123 | -0.045286 | | 2 1 1 1 | 4 7 1 2 | 4 16 | (-) 124 | 0.047682 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9960 Printed all single excitations greater than 0.198133 Printed all double excitations greater than 0.027262 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= 0.408242 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.154188 4.195682 2 0.265892 7.235284 3 0.408242 11.108839 Converged root to diff. 0.000000 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 3 -7.455613897953012 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.1957 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4288 % Double Excitation Contribution (+/-): 0.0035 % / 1.5677 % ||T1||/||T2|| : 7.9149 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 | | 0.800274 | | 2 1 | 2 2 | 6 | | 0.558744 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 2 1 2 | 2 11 | (-) 82 | 0.042459 | | 2 1 1 1 | 3 2 1 2 | 3 11 | (-) 83 | -0.061633 | | 2 1 1 1 | 1 2 2 2 | 5 11 | (-) 85 | 0.043385 | | 2 1 1 1 | 3 2 2 2 | 7 11 | (-) 87 | -0.046646 | | 2 1 1 1 | 4 2 2 2 | 8 11 | (-) 88 | 0.045596 | | 2 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | -0.033106 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9826 Printed all single excitations greater than 0.198423 Printed all double excitations greater than 0.025069 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.2353 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9653 % Double Excitation Contribution (+/-): 0.0031 % / 2.0316 % ||T1||/||T2|| : 6.9389 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 | | -0.568354 | | 2 1 | 2 2 | 6 | | 0.795319 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 2 1 2 | 2 11 | (-) 82 | -0.037233 | | 2 1 1 1 | 3 2 1 2 | 3 11 | (-) 83 | 0.053227 | | 2 1 1 1 | 1 2 2 2 | 5 11 | (-) 85 | -0.037993 | | 2 1 1 1 | 3 2 2 2 | 7 11 | (-) 87 | 0.043418 | | 2 1 1 1 | 4 2 2 2 | 8 11 | (-) 88 | -0.041756 | | 2 1 1 1 | 4 4 1 2 | 4 13 | (-) 100 | 0.043066 | | 2 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | -0.060726 | | 2 1 1 1 | 3 4 2 2 | 7 13 | (-) 103 | 0.041134 | | 2 1 1 1 | 1 5 1 2 | 1 14 | (-) 105 | -0.040433 | | 2 1 1 1 | 2 5 1 2 | 2 14 | (-) 106 | 0.039000 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9875 Printed all single excitations greater than 0.197955 Printed all double excitations greater than 0.028528 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 11.1088 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.1420 % Double Excitation Contribution (+/-): 0.0041 % / 1.8539 % ||T1||/||T2|| : 7.2678 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 2 2 | 6 | | -0.209592 | | 2 1 | 3 2 | 7 | | 0.965765 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 6 2 2 | 6 15 | (-) 118 | 0.059668 | | 2 1 1 1 | 3 6 2 2 | 7 15 | (-) 119 | -0.070314 | | 2 1 1 1 | 1 7 1 2 | 1 16 | (-) 121 | 0.050525 | | 2 1 1 1 | 3 7 1 2 | 3 16 | (-) 123 | -0.045286 | | 2 1 1 1 | 4 7 1 2 | 4 16 | (-) 124 | 0.047682 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9960 Printed all single excitations greater than 0.198133 Printed all double excitations greater than 0.027262 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= 0.265892 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.154185 4.195591 2 0.265888 7.235176 Converged root to diff. 0.000004 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -7.597968418157576 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.1956 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4288 % Double Excitation Contribution (+/-): 0.0035 % / 1.5678 % ||T1||/||T2|| : 7.9149 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 | | 0.800284 | | 2 1 | 2 2 | 6 | | 0.558730 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 2 1 2 | 2 11 | (-) 82 | 0.042460 | | 2 1 1 1 | 3 2 1 2 | 3 11 | (-) 83 | -0.061634 | | 2 1 1 1 | 1 2 2 2 | 5 11 | (-) 85 | 0.043386 | | 2 1 1 1 | 3 2 2 2 | 7 11 | (-) 87 | -0.046647 | | 2 1 1 1 | 4 2 2 2 | 8 11 | (-) 88 | 0.045597 | | 2 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | -0.033105 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9826 Printed all single excitations greater than 0.198423 Printed all double excitations greater than 0.025070 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.2352 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9654 % Double Excitation Contribution (+/-): 0.0031 % / 2.0316 % ||T1||/||T2|| : 6.9389 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 | | -0.568339 | | 2 1 | 2 2 | 6 | | 0.795329 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 2 1 2 | 2 11 | (-) 82 | -0.037232 | | 2 1 1 1 | 3 2 1 2 | 3 11 | (-) 83 | 0.053225 | | 2 1 1 1 | 1 2 2 2 | 5 11 | (-) 85 | -0.037993 | | 2 1 1 1 | 3 2 2 2 | 7 11 | (-) 87 | 0.043417 | | 2 1 1 1 | 4 2 2 2 | 8 11 | (-) 88 | -0.041755 | | 2 1 1 1 | 4 4 1 2 | 4 13 | (-) 100 | 0.043066 | | 2 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | -0.060727 | | 2 1 1 1 | 3 4 2 2 | 7 13 | (-) 103 | 0.041134 | | 2 1 1 1 | 1 5 1 2 | 1 14 | (-) 105 | -0.040433 | | 2 1 1 1 | 2 5 1 2 | 2 14 | (-) 106 | 0.039001 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9875 Printed all single excitations greater than 0.197955 Printed all double excitations greater than 0.028528 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.154185 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.154183 4.195525 Converged root to diff. 0.000002 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 1 -7.709673526836752 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.1955 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4288 % Double Excitation Contribution (+/-): 0.0035 % / 1.5678 % ||T1||/||T2|| : 7.9149 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 | | 0.800284 | | 2 1 | 2 2 | 6 | | 0.558730 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 2 1 2 | 2 11 | (-) 82 | 0.042460 | | 2 1 1 1 | 3 2 1 2 | 3 11 | (-) 83 | -0.061634 | | 2 1 1 1 | 1 2 2 2 | 5 11 | (-) 85 | 0.043386 | | 2 1 1 1 | 3 2 2 2 | 7 11 | (-) 87 | -0.046647 | | 2 1 1 1 | 4 2 2 2 | 8 11 | (-) 88 | 0.045597 | | 2 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | -0.033105 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9826 Printed all single excitations greater than 0.198423 Printed all double excitations greater than 0.025070 ******************************************************************************* -------------------------- 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= 0.446793 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1754857758 4.7752108680 2 0.2805266556 7.6335186058 3 0.4467637918 12.1570611898 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -7.688370472067097 @@ 3 2 -7.583329592274917 @@ 3 3 -7.417092456043201 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.7752 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.5824 % Double Excitation Contribution : 9.4176 % ||T1||/||T2|| : 3.1014 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 | | 0.856436 | | 3 1 | 2 2 | 6 | | 0.412861 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 2 1 2 | 2 11 | 82 | -0.111797 | | 3 1 1 1 | 3 2 1 2 | 3 11 | 83 | 0.151486 | | 3 1 1 1 | 1 2 2 2 | 5 11 | 85 | -0.111290 | | 3 1 1 1 | 3 2 2 2 | 7 11 | 87 | 0.109028 | | 3 1 1 1 | 4 2 2 2 | 8 11 | 88 | -0.109173 | | 3 1 1 1 | 4 4 1 2 | 4 13 | 100 | -0.064192 | | 3 1 1 1 | 1 4 2 2 | 5 13 | 101 | 0.072228 | | 3 1 1 1 | 3 4 2 2 | 7 13 | 103 | -0.066514 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9947 Printed all single excitations greater than 0.190350 Printed all double excitations greater than 0.061376 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.6335 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.5690 % Double Excitation Contribution : 8.4310 % ||T1||/||T2|| : 3.2956 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 | | -0.416225 | | 3 1 | 2 2 | 6 | | 0.861476 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 3 2 1 2 | 3 11 | 83 | -0.080870 | | 3 1 1 1 | 3 2 2 2 | 7 11 | 87 | -0.066595 | | 3 1 1 1 | 4 4 1 2 | 4 13 | 100 | -0.108995 | | 3 1 1 1 | 1 4 2 2 | 5 13 | 101 | 0.130728 | | 3 1 1 1 | 3 4 2 2 | 7 13 | 103 | -0.120096 | | 3 1 1 1 | 1 5 1 2 | 1 14 | 105 | 0.087157 | | 3 1 1 1 | 2 5 1 2 | 2 14 | 106 | -0.103651 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9940 Printed all single excitations greater than 0.191383 Printed all double excitations greater than 0.058072 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.1571 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.2357 % Double Excitation Contribution : 8.7643 % ||T1||/||T2|| : 3.2264 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 | | 0.953642 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 6 2 2 | 6 15 | 118 | -0.100252 | | 3 1 1 1 | 3 6 2 2 | 7 15 | 119 | 0.164113 | | 3 1 1 1 | 1 7 1 2 | 1 16 | 121 | -0.110055 | | 3 1 1 1 | 3 7 1 2 | 3 16 | 123 | 0.132445 | | 3 1 1 1 | 4 7 1 2 | 4 16 | 124 | -0.128242 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9963 Printed all single excitations greater than 0.191035 Printed all double excitations greater than 0.059209 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= 0.446764 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.175486 4.775211 2 0.280527 7.633519 3 0.446764 12.157061 Converged root to diff. -0.000000 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 3 -7.417092455695428 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.7752 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.5824 % Double Excitation Contribution : 9.4176 % ||T1||/||T2|| : 3.1014 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 | | 0.856436 | | 3 1 | 2 2 | 6 | | 0.412861 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 2 1 2 | 2 11 | 82 | -0.111797 | | 3 1 1 1 | 3 2 1 2 | 3 11 | 83 | 0.151486 | | 3 1 1 1 | 1 2 2 2 | 5 11 | 85 | -0.111290 | | 3 1 1 1 | 3 2 2 2 | 7 11 | 87 | 0.109028 | | 3 1 1 1 | 4 2 2 2 | 8 11 | 88 | -0.109173 | | 3 1 1 1 | 4 4 1 2 | 4 13 | 100 | -0.064192 | | 3 1 1 1 | 1 4 2 2 | 5 13 | 101 | 0.072228 | | 3 1 1 1 | 3 4 2 2 | 7 13 | 103 | -0.066514 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9947 Printed all single excitations greater than 0.190350 Printed all double excitations greater than 0.061376 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.6335 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.5690 % Double Excitation Contribution : 8.4310 % ||T1||/||T2|| : 3.2956 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 | | -0.416225 | | 3 1 | 2 2 | 6 | | 0.861476 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 3 2 1 2 | 3 11 | 83 | -0.080870 | | 3 1 1 1 | 3 2 2 2 | 7 11 | 87 | -0.066595 | | 3 1 1 1 | 4 4 1 2 | 4 13 | 100 | -0.108995 | | 3 1 1 1 | 1 4 2 2 | 5 13 | 101 | 0.130728 | | 3 1 1 1 | 3 4 2 2 | 7 13 | 103 | -0.120096 | | 3 1 1 1 | 1 5 1 2 | 1 14 | 105 | 0.087157 | | 3 1 1 1 | 2 5 1 2 | 2 14 | 106 | -0.103651 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9940 Printed all single excitations greater than 0.191383 Printed all double excitations greater than 0.058072 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.1571 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.2357 % Double Excitation Contribution : 8.7643 % ||T1||/||T2|| : 3.2264 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 | | 0.953642 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 6 2 2 | 6 15 | 118 | -0.100252 | | 3 1 1 1 | 3 6 2 2 | 7 15 | 119 | 0.164113 | | 3 1 1 1 | 1 7 1 2 | 1 16 | 121 | -0.110055 | | 3 1 1 1 | 3 7 1 2 | 3 16 | 123 | 0.132445 | | 3 1 1 1 | 4 7 1 2 | 4 16 | 124 | -0.128242 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9963 Printed all single excitations greater than 0.191035 Printed all double excitations greater than 0.059209 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= 0.280527 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.175490 4.775317 2 0.280530 7.633613 Converged root to diff. -0.000003 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -7.583326114815433 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.7753 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.5859 % Double Excitation Contribution : 9.4141 % ||T1||/||T2|| : 3.1020 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 | | 0.856463 | | 3 1 | 2 2 | 6 | | 0.412847 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 2 1 2 | 2 11 | 82 | -0.111757 | | 3 1 1 1 | 3 2 1 2 | 3 11 | 83 | 0.151447 | | 3 1 1 1 | 1 2 2 2 | 5 11 | 85 | -0.111268 | | 3 1 1 1 | 3 2 2 2 | 7 11 | 87 | 0.109024 | | 3 1 1 1 | 4 2 2 2 | 8 11 | 88 | -0.109176 | | 3 1 1 1 | 4 4 1 2 | 4 13 | 100 | -0.064173 | | 3 1 1 1 | 1 4 2 2 | 5 13 | 101 | 0.072206 | | 3 1 1 1 | 3 4 2 2 | 7 13 | 103 | -0.066501 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9947 Printed all single excitations greater than 0.190353 Printed all double excitations greater than 0.061365 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.6336 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.5690 % Double Excitation Contribution : 8.4310 % ||T1||/||T2|| : 3.2956 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 | | -0.416203 | | 3 1 | 2 2 | 6 | | 0.861487 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 3 2 1 2 | 3 11 | 83 | -0.080865 | | 3 1 1 1 | 3 2 2 2 | 7 11 | 87 | -0.066592 | | 3 1 1 1 | 4 4 1 2 | 4 13 | 100 | -0.108997 | | 3 1 1 1 | 1 4 2 2 | 5 13 | 101 | 0.130730 | | 3 1 1 1 | 3 4 2 2 | 7 13 | 103 | -0.120098 | | 3 1 1 1 | 1 5 1 2 | 1 14 | 105 | 0.087158 | | 3 1 1 1 | 2 5 1 2 | 2 14 | 106 | -0.103653 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9940 Printed all single excitations greater than 0.191383 Printed all double excitations greater than 0.058072 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.175490 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.175492 4.775384 Converged root to diff. -0.000002 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 1 -7.688364121341728 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.7754 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.5859 % Double Excitation Contribution : 9.4141 % ||T1||/||T2|| : 3.1020 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 | | 0.856463 | | 3 1 | 2 2 | 6 | | 0.412847 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 2 1 2 | 2 11 | 82 | -0.111757 | | 3 1 1 1 | 3 2 1 2 | 3 11 | 83 | 0.151447 | | 3 1 1 1 | 1 2 2 2 | 5 11 | 85 | -0.111268 | | 3 1 1 1 | 3 2 2 2 | 7 11 | 87 | 0.109024 | | 3 1 1 1 | 4 2 2 2 | 8 11 | 88 | -0.109176 | | 3 1 1 1 | 4 4 1 2 | 4 13 | 100 | -0.064173 | | 3 1 1 1 | 1 4 2 2 | 5 13 | 101 | 0.072206 | | 3 1 1 1 | 3 4 2 2 | 7 13 | 103 | -0.066501 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9947 Printed all single excitations greater than 0.190353 Printed all double excitations greater than 0.061365 ******************************************************************************* -------------------------- 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= 0.408269 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1541884807 4.1956819883 2 0.2658917942 7.2352837695 3 0.4082423506 11.1088394539 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -7.709667767172836 @@ 3 2 -7.597964453671947 @@ 3 3 -7.455613897210172 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.1957 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4288 % Double Excitation Contribution (+/-): 0.0035 % / 1.5677 % ||T1||/||T2|| : 7.9149 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 | | 0.800274 | | 3 1 | 2 2 | 6 | | 0.558744 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 2 1 2 | 2 11 | (-) 82 | 0.042459 | | 3 1 1 1 | 3 2 1 2 | 3 11 | (-) 83 | -0.061633 | | 3 1 1 1 | 1 2 2 2 | 5 11 | (-) 85 | 0.043385 | | 3 1 1 1 | 3 2 2 2 | 7 11 | (-) 87 | -0.046646 | | 3 1 1 1 | 4 2 2 2 | 8 11 | (-) 88 | 0.045596 | | 3 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | -0.033106 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9826 Printed all single excitations greater than 0.198423 Printed all double excitations greater than 0.025069 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.2353 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9653 % Double Excitation Contribution (+/-): 0.0031 % / 2.0316 % ||T1||/||T2|| : 6.9389 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 | | -0.568354 | | 3 1 | 2 2 | 6 | | 0.795319 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 2 1 2 | 2 11 | (-) 82 | -0.037233 | | 3 1 1 1 | 3 2 1 2 | 3 11 | (-) 83 | 0.053227 | | 3 1 1 1 | 1 2 2 2 | 5 11 | (-) 85 | -0.037993 | | 3 1 1 1 | 3 2 2 2 | 7 11 | (-) 87 | 0.043418 | | 3 1 1 1 | 4 2 2 2 | 8 11 | (-) 88 | -0.041756 | | 3 1 1 1 | 4 4 1 2 | 4 13 | (-) 100 | 0.043066 | | 3 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | -0.060726 | | 3 1 1 1 | 3 4 2 2 | 7 13 | (-) 103 | 0.041134 | | 3 1 1 1 | 1 5 1 2 | 1 14 | (-) 105 | -0.040433 | | 3 1 1 1 | 2 5 1 2 | 2 14 | (-) 106 | 0.039000 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9875 Printed all single excitations greater than 0.197955 Printed all double excitations greater than 0.028528 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 11.1088 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.1420 % Double Excitation Contribution (+/-): 0.0041 % / 1.8539 % ||T1||/||T2|| : 7.2678 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 2 2 | 6 | | -0.209592 | | 3 1 | 3 2 | 7 | | 0.965765 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 6 2 2 | 6 15 | (-) 118 | 0.059668 | | 3 1 1 1 | 3 6 2 2 | 7 15 | (-) 119 | -0.070314 | | 3 1 1 1 | 1 7 1 2 | 1 16 | (-) 121 | 0.050525 | | 3 1 1 1 | 3 7 1 2 | 3 16 | (-) 123 | -0.045286 | | 3 1 1 1 | 4 7 1 2 | 4 16 | (-) 124 | 0.047682 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9960 Printed all single excitations greater than 0.198133 Printed all double excitations greater than 0.027262 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= 0.408242 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.154188 4.195682 2 0.265892 7.235284 3 0.408242 11.108839 Converged root to diff. 0.000000 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 3 -7.455613897953012 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.1957 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4288 % Double Excitation Contribution (+/-): 0.0035 % / 1.5677 % ||T1||/||T2|| : 7.9149 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 | | 0.800274 | | 3 1 | 2 2 | 6 | | 0.558744 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 2 1 2 | 2 11 | (-) 82 | 0.042459 | | 3 1 1 1 | 3 2 1 2 | 3 11 | (-) 83 | -0.061633 | | 3 1 1 1 | 1 2 2 2 | 5 11 | (-) 85 | 0.043385 | | 3 1 1 1 | 3 2 2 2 | 7 11 | (-) 87 | -0.046646 | | 3 1 1 1 | 4 2 2 2 | 8 11 | (-) 88 | 0.045596 | | 3 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | -0.033106 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9826 Printed all single excitations greater than 0.198423 Printed all double excitations greater than 0.025069 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.2353 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9653 % Double Excitation Contribution (+/-): 0.0031 % / 2.0316 % ||T1||/||T2|| : 6.9389 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 | | -0.568354 | | 3 1 | 2 2 | 6 | | 0.795319 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 2 1 2 | 2 11 | (-) 82 | -0.037233 | | 3 1 1 1 | 3 2 1 2 | 3 11 | (-) 83 | 0.053227 | | 3 1 1 1 | 1 2 2 2 | 5 11 | (-) 85 | -0.037993 | | 3 1 1 1 | 3 2 2 2 | 7 11 | (-) 87 | 0.043418 | | 3 1 1 1 | 4 2 2 2 | 8 11 | (-) 88 | -0.041756 | | 3 1 1 1 | 4 4 1 2 | 4 13 | (-) 100 | 0.043066 | | 3 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | -0.060726 | | 3 1 1 1 | 3 4 2 2 | 7 13 | (-) 103 | 0.041134 | | 3 1 1 1 | 1 5 1 2 | 1 14 | (-) 105 | -0.040433 | | 3 1 1 1 | 2 5 1 2 | 2 14 | (-) 106 | 0.039000 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9875 Printed all single excitations greater than 0.197955 Printed all double excitations greater than 0.028528 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 11.1088 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.1420 % Double Excitation Contribution (+/-): 0.0041 % / 1.8539 % ||T1||/||T2|| : 7.2678 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 2 2 | 6 | | -0.209592 | | 3 1 | 3 2 | 7 | | 0.965765 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 6 2 2 | 6 15 | (-) 118 | 0.059668 | | 3 1 1 1 | 3 6 2 2 | 7 15 | (-) 119 | -0.070314 | | 3 1 1 1 | 1 7 1 2 | 1 16 | (-) 121 | 0.050525 | | 3 1 1 1 | 3 7 1 2 | 3 16 | (-) 123 | -0.045286 | | 3 1 1 1 | 4 7 1 2 | 4 16 | (-) 124 | 0.047682 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9960 Printed all single excitations greater than 0.198133 Printed all double excitations greater than 0.027262 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= 0.265892 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.154185 4.195591 2 0.265888 7.235176 Converged root to diff. 0.000004 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -7.597968418157576 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.1956 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4288 % Double Excitation Contribution (+/-): 0.0035 % / 1.5678 % ||T1||/||T2|| : 7.9149 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 | | 0.800284 | | 3 1 | 2 2 | 6 | | 0.558730 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 2 1 2 | 2 11 | (-) 82 | 0.042460 | | 3 1 1 1 | 3 2 1 2 | 3 11 | (-) 83 | -0.061634 | | 3 1 1 1 | 1 2 2 2 | 5 11 | (-) 85 | 0.043386 | | 3 1 1 1 | 3 2 2 2 | 7 11 | (-) 87 | -0.046647 | | 3 1 1 1 | 4 2 2 2 | 8 11 | (-) 88 | 0.045597 | | 3 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | -0.033105 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9826 Printed all single excitations greater than 0.198423 Printed all double excitations greater than 0.025070 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.2352 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9654 % Double Excitation Contribution (+/-): 0.0031 % / 2.0316 % ||T1||/||T2|| : 6.9389 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 | | -0.568339 | | 3 1 | 2 2 | 6 | | 0.795329 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 2 1 2 | 2 11 | (-) 82 | -0.037232 | | 3 1 1 1 | 3 2 1 2 | 3 11 | (-) 83 | 0.053225 | | 3 1 1 1 | 1 2 2 2 | 5 11 | (-) 85 | -0.037993 | | 3 1 1 1 | 3 2 2 2 | 7 11 | (-) 87 | 0.043417 | | 3 1 1 1 | 4 2 2 2 | 8 11 | (-) 88 | -0.041755 | | 3 1 1 1 | 4 4 1 2 | 4 13 | (-) 100 | 0.043066 | | 3 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | -0.060727 | | 3 1 1 1 | 3 4 2 2 | 7 13 | (-) 103 | 0.041134 | | 3 1 1 1 | 1 5 1 2 | 1 14 | (-) 105 | -0.040433 | | 3 1 1 1 | 2 5 1 2 | 2 14 | (-) 106 | 0.039001 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9875 Printed all single excitations greater than 0.197955 Printed all double excitations greater than 0.028528 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.154185 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.154183 4.195525 Converged root to diff. 0.000002 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 1 -7.709673526836752 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.1955 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4288 % Double Excitation Contribution (+/-): 0.0035 % / 1.5678 % ||T1||/||T2|| : 7.9149 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 | | 0.800284 | | 3 1 | 2 2 | 6 | | 0.558730 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 2 1 2 | 2 11 | (-) 82 | 0.042460 | | 3 1 1 1 | 3 2 1 2 | 3 11 | (-) 83 | -0.061634 | | 3 1 1 1 | 1 2 2 2 | 5 11 | (-) 85 | 0.043386 | | 3 1 1 1 | 3 2 2 2 | 7 11 | (-) 87 | -0.046647 | | 3 1 1 1 | 4 2 2 2 | 8 11 | (-) 88 | 0.045597 | | 3 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | -0.033105 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9826 Printed all single excitations greater than 0.198423 Printed all double excitations greater than 0.025070 ******************************************************************************* -------------------------- 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= 0.694969 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4266670226 11.6102002820 2 0.5811609654 15.8141943186 3 0.6895718946 18.7642057638 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -7.437189225230511 @@ 4 2 -7.282695282394756 @@ 4 3 -7.174284353263692 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.6102 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 87.9375 % Double Excitation Contribution : 12.0625 % ||T1||/||T2|| : 2.7000 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 | | 0.937747 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 2 2 | 6 5 | 38 | -0.086798 | | 3 2 1 1 | 1 2 2 2 | 5 6 | 45 | -0.086798 | | 3 2 1 1 | 2 2 2 2 | 6 6 | 46 | -0.115748 | | 3 2 1 1 | 3 2 2 2 | 7 6 | 47 | -0.073524 | | 3 2 1 1 | 2 3 2 2 | 6 7 | 54 | -0.073524 | | 4 1 1 1 | 1 5 2 2 | 2 14 | 92 | -0.104538 | | 4 1 1 1 | 1 6 1 2 | 1 15 | 93 | 0.146296 | | 4 1 1 1 | 1 7 1 2 | 1 16 | 95 | -0.111439 | | 4 1 1 1 | 1 8 1 2 | 1 17 | 97 | 0.105011 | | 4 1 1 1 | 1 8 2 2 | 2 17 | 98 | -0.106808 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9929 Printed all single excitations greater than 0.187550 Printed all double excitations greater than 0.069462 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.8142 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 2.2836 % Double Excitation Contribution : 97.7164 % ||T1||/||T2|| : 0.1529 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 | | -0.151109 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 2 2 | 5 5 | 37 | -0.446299 | | 3 2 1 1 | 2 1 2 2 | 6 5 | 38 | -0.463721 | | 3 2 1 1 | 1 2 2 2 | 5 6 | 45 | -0.463721 | | 3 2 1 1 | 2 2 2 2 | 6 6 | 46 | -0.381794 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.8932 Printed all single excitations greater than 0.030223 Printed all double excitations greater than 0.197703 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 18.7642 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 | -0.650509 | | 3 2 1 1 | 3 1 2 2 | 7 5 | 39 | -0.259976 | | 3 2 1 1 | 1 2 2 2 | 5 6 | 45 | 0.650509 | | 3 2 1 1 | 1 3 2 2 | 5 7 | 53 | 0.259976 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9907 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= 0.689572 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.426667 11.610209 2 0.581168 15.814385 3 0.689579 18.764405 Converged root to diff. -0.000007 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -7.174277023200791 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.6102 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 87.9377 % Double Excitation Contribution : 12.0623 % ||T1||/||T2|| : 2.7001 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 | | 0.937748 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 2 2 | 6 5 | 38 | -0.086795 | | 3 2 1 1 | 1 2 2 2 | 5 6 | 45 | -0.086795 | | 3 2 1 1 | 2 2 2 2 | 6 6 | 46 | -0.115745 | | 3 2 1 1 | 3 2 2 2 | 7 6 | 47 | -0.073523 | | 3 2 1 1 | 2 3 2 2 | 6 7 | 54 | -0.073523 | | 4 1 1 1 | 1 5 2 2 | 2 14 | 92 | -0.104539 | | 4 1 1 1 | 1 6 1 2 | 1 15 | 93 | 0.146296 | | 4 1 1 1 | 1 7 1 2 | 1 16 | 95 | -0.111440 | | 4 1 1 1 | 1 8 1 2 | 1 17 | 97 | 0.105011 | | 4 1 1 1 | 1 8 2 2 | 2 17 | 98 | -0.106809 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9929 Printed all single excitations greater than 0.187550 Printed all double excitations greater than 0.069462 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.8144 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 2.2834 % Double Excitation Contribution : 97.7166 % ||T1||/||T2|| : 0.1529 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 | | -0.151102 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 2 2 | 5 5 | 37 | -0.446299 | | 3 2 1 1 | 2 1 2 2 | 6 5 | 38 | -0.463721 | | 3 2 1 1 | 1 2 2 2 | 5 6 | 45 | -0.463721 | | 3 2 1 1 | 2 2 2 2 | 6 6 | 46 | -0.381794 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.8932 Printed all single excitations greater than 0.030222 Printed all double excitations greater than 0.197703 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 18.7644 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 | -0.650509 | | 3 2 1 1 | 3 1 2 2 | 7 5 | 39 | -0.259976 | | 3 2 1 1 | 1 2 2 2 | 5 6 | 45 | 0.650509 | | 3 2 1 1 | 1 3 2 2 | 5 7 | 53 | 0.259976 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9907 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= 0.581168 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.426673 11.610371 2 0.581305 15.818106 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= 0.581305 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.426673 11.610370 2 0.581305 15.818102 Converged root to diff. 0.000000 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -7.282551685749628 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.6104 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 87.9412 % Double Excitation Contribution : 12.0588 % ||T1||/||T2|| : 2.7005 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 | | 0.937767 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 2 2 | 6 5 | 38 | -0.086735 | | 3 2 1 1 | 1 2 2 2 | 5 6 | 45 | -0.086735 | | 3 2 1 1 | 2 2 2 2 | 6 6 | 46 | -0.115694 | | 3 2 1 1 | 3 2 2 2 | 7 6 | 47 | -0.073505 | | 3 2 1 1 | 2 3 2 2 | 6 7 | 54 | -0.073505 | | 4 1 1 1 | 1 5 2 2 | 2 14 | 92 | -0.104560 | | 4 1 1 1 | 1 6 1 2 | 1 15 | 93 | 0.146312 | | 4 1 1 1 | 1 7 1 2 | 1 16 | 95 | -0.111457 | | 4 1 1 1 | 1 8 1 2 | 1 17 | 97 | 0.105016 | | 4 1 1 1 | 1 8 2 2 | 2 17 | 98 | -0.106818 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9929 Printed all single excitations greater than 0.187554 Printed all double excitations greater than 0.069452 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.8181 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 2.2799 % Double Excitation Contribution : 97.7201 % ||T1||/||T2|| : 0.1527 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 | | -0.150987 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 2 2 | 5 5 | 37 | -0.446296 | | 3 2 1 1 | 2 1 2 2 | 6 5 | 38 | -0.463728 | | 3 2 1 1 | 1 2 2 2 | 5 6 | 45 | -0.463728 | | 3 2 1 1 | 2 2 2 2 | 6 6 | 46 | -0.381795 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.8932 Printed all single excitations greater than 0.030199 Printed all double excitations greater than 0.197707 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.426673 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.426681 11.610580 Converged root to diff. -0.000008 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -7.437175281756616 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.6106 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 87.9478 % Double Excitation Contribution : 12.0522 % ||T1||/||T2|| : 2.7013 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 | | 0.937802 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 2 2 | 6 5 | 38 | -0.086699 | | 3 2 1 1 | 1 2 2 2 | 5 6 | 45 | -0.086699 | | 3 2 1 1 | 2 2 2 2 | 6 6 | 46 | -0.115665 | | 3 2 1 1 | 3 2 2 2 | 7 6 | 47 | -0.073492 | | 3 2 1 1 | 2 3 2 2 | 6 7 | 54 | -0.073492 | | 4 1 1 1 | 1 5 2 2 | 2 14 | 92 | -0.104504 | | 4 1 1 1 | 1 6 1 2 | 1 15 | 93 | 0.146264 | | 4 1 1 1 | 1 7 1 2 | 1 16 | 95 | -0.111407 | | 4 1 1 1 | 1 8 1 2 | 1 17 | 97 | 0.105014 | | 4 1 1 1 | 1 8 2 2 | 2 17 | 98 | -0.106832 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9929 Printed all single excitations greater than 0.187561 Printed all double excitations greater than 0.069433 ******************************************************************************* -------------------------- 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= 0.699919 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4288040068 11.6683505794 2 0.5596978909 15.2301543507 3 0.6945276004 18.8990573800 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -7.435052241057994 @@ 4 2 -7.304158356945552 @@ 4 3 -7.169328647403407 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.6684 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9791 % Double Excitation Contribution (+/-): 0.0034 % / 2.0175 % ||T1||/||T2|| : 6.9629 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 | | 0.989842 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 5 2 2 | 2 14 | (-) 92 | 0.057490 | | 4 1 1 1 | 1 6 1 2 | 1 15 | (-) 93 | -0.078713 | | 4 1 1 1 | 1 7 1 2 | 1 16 | (-) 95 | 0.059041 | | 4 1 1 1 | 1 8 1 2 | 1 17 | (-) 97 | -0.054694 | | 4 1 1 1 | 1 8 2 2 | 2 17 | (-) 98 | 0.057374 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9995 Printed all single excitations greater than 0.197969 Printed all double excitations greater than 0.028432 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.2302 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0000 % Double Excitation Contribution (+/-): 0.0084 % / 99.9916 % ||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 | -0.431585 | | 3 2 1 1 | 2 1 2 2 | 6 5 | (-) 38 | -0.467214 | | 3 2 1 1 | 3 1 2 2 | 7 5 | (-) 39 | -0.211015 | | 3 2 1 1 | 1 2 2 2 | 5 6 | (-) 45 | -0.467215 | | 3 2 1 1 | 2 2 2 2 | 6 6 | (-) 46 | -0.434981 | | 3 2 1 1 | 3 2 2 2 | 7 6 | (-) 47 | -0.201590 | | 3 2 1 1 | 1 3 2 2 | 5 7 | (-) 53 | -0.211015 | | 3 2 1 1 | 2 3 2 2 | 6 7 | (-) 54 | -0.201589 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9912 Printed all single excitations greater than 0.001000 Printed all double excitations greater than 0.200000 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 18.8991 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.2520 % Double Excitation Contribution (+/-): 0.0036 % / 99.7444 % ||T1||/||T2|| : 0.0503 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 | | 0.050195 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 2 2 | 6 5 | (-) 38 | -0.648682 | | 3 2 1 1 | 3 1 2 2 | 7 5 | (-) 39 | -0.256716 | | 3 2 1 1 | 1 2 2 2 | 5 6 | (-) 45 | 0.648680 | | 3 2 1 1 | 1 3 2 2 | 5 7 | (-) 53 | 0.256713 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9879 Printed all single excitations greater than 0.010039 Printed all double excitations greater than 0.199748 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= 0.694528 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.428804 11.668346 2 0.559705 15.230344 3 0.694535 18.899256 Converged root to diff. -0.000007 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -7.169321331194180 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.6683 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9791 % Double Excitation Contribution (+/-): 0.0034 % / 2.0175 % ||T1||/||T2|| : 6.9629 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 | | 0.989842 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 5 2 2 | 2 14 | (-) 92 | 0.057490 | | 4 1 1 1 | 1 6 1 2 | 1 15 | (-) 93 | -0.078713 | | 4 1 1 1 | 1 7 1 2 | 1 16 | (-) 95 | 0.059041 | | 4 1 1 1 | 1 8 1 2 | 1 17 | (-) 97 | -0.054694 | | 4 1 1 1 | 1 8 2 2 | 2 17 | (-) 98 | 0.057374 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9995 Printed all single excitations greater than 0.197969 Printed all double excitations greater than 0.028432 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.2303 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0000 % Double Excitation Contribution (+/-): 0.0084 % / 99.9916 % ||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 | -0.431585 | | 3 2 1 1 | 2 1 2 2 | 6 5 | (-) 38 | -0.467214 | | 3 2 1 1 | 3 1 2 2 | 7 5 | (-) 39 | -0.211015 | | 3 2 1 1 | 1 2 2 2 | 5 6 | (-) 45 | -0.467215 | | 3 2 1 1 | 2 2 2 2 | 6 6 | (-) 46 | -0.434981 | | 3 2 1 1 | 3 2 2 2 | 7 6 | (-) 47 | -0.201590 | | 3 2 1 1 | 1 3 2 2 | 5 7 | (-) 53 | -0.211015 | | 3 2 1 1 | 2 3 2 2 | 6 7 | (-) 54 | -0.201589 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9912 Printed all single excitations greater than 0.001000 Printed all double excitations greater than 0.200000 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 18.8993 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.2519 % Double Excitation Contribution (+/-): 0.0036 % / 99.7444 % ||T1||/||T2|| : 0.0503 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 | | 0.050194 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 2 2 | 6 5 | (-) 38 | -0.648682 | | 3 2 1 1 | 3 1 2 2 | 7 5 | (-) 39 | -0.256716 | | 3 2 1 1 | 1 2 2 2 | 5 6 | (-) 45 | 0.648680 | | 3 2 1 1 | 1 3 2 2 | 5 7 | (-) 53 | 0.256714 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9879 Printed all single excitations greater than 0.010039 Printed all double excitations greater than 0.199748 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= 0.559705 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.428800 11.668235 2 0.559873 15.234921 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= 0.559873 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.428800 11.668235 2 0.559873 15.234916 Converged root to diff. 0.000000 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -7.303983381241587 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.6682 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9791 % Double Excitation Contribution (+/-): 0.0034 % / 2.0175 % ||T1||/||T2|| : 6.9629 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 | | 0.989842 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 5 2 2 | 2 14 | (-) 92 | 0.057490 | | 4 1 1 1 | 1 6 1 2 | 1 15 | (-) 93 | -0.078713 | | 4 1 1 1 | 1 7 1 2 | 1 16 | (-) 95 | 0.059041 | | 4 1 1 1 | 1 8 1 2 | 1 17 | (-) 97 | -0.054694 | | 4 1 1 1 | 1 8 2 2 | 2 17 | (-) 98 | 0.057374 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9995 Printed all single excitations greater than 0.197969 Printed all double excitations greater than 0.028432 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.2349 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0000 % Double Excitation Contribution (+/-): 0.0085 % / 99.9915 % ||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 | -0.431561 | | 3 2 1 1 | 2 1 2 2 | 6 5 | (-) 38 | -0.467204 | | 3 2 1 1 | 3 1 2 2 | 7 5 | (-) 39 | -0.211048 | | 3 2 1 1 | 1 2 2 2 | 5 6 | (-) 45 | -0.467204 | | 3 2 1 1 | 2 2 2 2 | 6 6 | (-) 46 | -0.434965 | | 3 2 1 1 | 3 2 2 2 | 7 6 | (-) 47 | -0.201622 | | 3 2 1 1 | 1 3 2 2 | 5 7 | (-) 53 | -0.211048 | | 3 2 1 1 | 2 3 2 2 | 6 7 | (-) 54 | -0.201621 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9912 Printed all single excitations greater than 0.001000 Printed all double excitations greater than 0.200000 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.428800 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.428796 11.668133 Converged root to diff. 0.000004 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -7.435060227782095 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.6681 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9791 % Double Excitation Contribution (+/-): 0.0034 % / 2.0175 % ||T1||/||T2|| : 6.9629 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 | | 0.989842 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 5 2 2 | 2 14 | (-) 92 | 0.057490 | | 4 1 1 1 | 1 6 1 2 | 1 15 | (-) 93 | -0.078713 | | 4 1 1 1 | 1 7 1 2 | 1 16 | (-) 95 | 0.059041 | | 4 1 1 1 | 1 8 1 2 | 1 17 | (-) 97 | -0.054694 | | 4 1 1 1 | 1 8 2 2 | 2 17 | (-) 98 | 0.057374 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9995 Printed all single excitations greater than 0.197969 Printed all double excitations greater than 0.028432 ******************************************************************************* ******************************************************************************* * * * * * SUMMARY OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* Total SCF energy: -7.8213629579 Total MP2 energy: -7.8531410075 Total CC2 energy: -7.8532429893 +=============================================================================+ | sym. | Exci. | CC2 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.1410388 | 3.83786 | 30954.448 | 96.76 | | ^1A1 | 2 | 0.2513021 | 6.83828 | 55154.425 | 96.91 | | ^1A1 | 3 | 0.2789604 | 7.59090 | 61224.732 | 96.18 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.1214636 | 3.30519 | 26658.170 | 99.51 | | ^3A1 | 2 | 0.2215448 | 6.02854 | 48623.453 | 99.33 | | ^3A1 | 3 | 0.2782944 | 7.57278 | 61078.564 | 99.10 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.1844729 | 5.01976 | 40487.126 | 95.81 | | ^1B1 | 2 | 0.2876670 | 7.82782 | 63135.599 | 96.38 | | ^1B1 | 3 | 0.4574061 | 12.44665 | 100389.039 | 97.03 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.1578096 | 4.29422 | 34635.193 | 99.51 | | ^3B1 | 2 | 0.2712624 | 7.38143 | 59535.214 | 99.14 | | ^3B1 | 3 | 0.4142579 | 11.27253 | 90919.098 | 99.43 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.1844729 | 5.01976 | 40487.126 | 95.81 | | ^1B2 | 2 | 0.2876670 | 7.82782 | 63135.599 | 96.38 | | ^1B2 | 3 | 0.4574061 | 12.44665 | 100389.039 | 97.03 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.1578096 | 4.29422 | 34635.193 | 99.51 | | ^3B2 | 2 | 0.2712624 | 7.38143 | 59535.214 | 99.14 | | ^3B2 | 3 | 0.4142579 | 11.27253 | 90919.098 | 99.43 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.4404943 | 11.98646 | 96677.320 | 95.61 | | ^1A2 | 2 | 0.7321163 | 19.92190 | 160680.945 | 0.18 | | ^1A2 | 3 | 0.8677649 | 23.61308 | 190452.383 | 0.00 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.4371947 | 11.89667 | 95953.146 | 99.43 | | ^3A2 | 2 | 0.7315352 | 19.90609 | 160553.426 | 0.00 | | ^3A2 | 3 | 0.8677673 | 23.61315 | 190452.902 | 0.00 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -7.7122041470 2 ^1A1 -7.6019409377 3 ^1A1 -7.5742825822 1 ^3A1 -7.7317794295 2 ^3A1 -7.6316982342 3 ^3A1 -7.5749485721 1 ^1B1 -7.6687700681 2 ^1B1 -7.5655760327 3 ^1B1 -7.3958368655 1 ^3B1 -7.6954334358 2 ^3B1 -7.5819805935 3 ^3B1 -7.4389850962 1 ^1B2 -7.6687700681 2 ^1B2 -7.5655760327 3 ^1B2 -7.3958368655 1 ^3B2 -7.6954334358 2 ^3B2 -7.5819805935 3 ^3B2 -7.4389850962 1 ^1A2 -7.4127487039 2 ^1A2 -7.1211267292 3 ^1A2 -6.9854780754 1 ^3A2 -7.4160482816 2 ^3A2 -7.1217077465 3 ^3A2 -6.9854757097 Total SCF energy: -7.8213629579 Total RSTAR energy: -7.8532429893 Total CCSD energy: -7.8637932387 +=============================================================================+ | sym. | Exci. | CCSD Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.1330660 | 3.62091 | 29204.618 | 91.79 | | ^1A1 | 2 | 0.2417102 | 6.57727 | 53049.247 | 92.26 | | ^1A1 | 3 | 0.2731028 | 7.43151 | 59939.138 | 92.07 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.1198598 | 3.26155 | 26306.177 | 98.81 | | ^3A1 | 2 | 0.2177096 | 5.92418 | 47781.731 | 98.36 | | ^3A1 | 3 | 0.2720841 | 7.40379 | 59715.559 | 97.87 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.1755773 | 4.77770 | 38534.763 | 90.69 | | ^1B1 | 2 | 0.2806069 | 7.63570 | 61586.105 | 91.67 | | ^1B1 | 3 | 0.4467931 | 12.15786 | 98059.748 | 91.34 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.1541988 | 4.19596 | 33842.718 | 98.45 | | ^3B1 | 2 | 0.2659101 | 7.23578 | 58360.531 | 97.99 | | ^3B1 | 3 | 0.4082690 | 11.10957 | 89604.698 | 98.17 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.1755773 | 4.77770 | 38534.763 | 90.69 | | ^1B2 | 2 | 0.2806069 | 7.63570 | 61586.105 | 91.67 | | ^1B2 | 3 | 0.4467931 | 12.15786 | 98059.748 | 91.34 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.1541988 | 4.19596 | 33842.718 | 98.45 | | ^3B2 | 2 | 0.2659101 | 7.23578 | 58360.531 | 97.99 | | ^3B2 | 3 | 0.4082690 | 11.10957 | 89604.698 | 98.17 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.4268774 | 11.61593 | 93688.765 | 88.18 | | ^1A2 | 2 | 0.5863826 | 15.95628 | 128696.102 | 2.17 | | ^1A2 | 3 | 0.6949693 | 18.91108 | 152528.138 | 0.00 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.4288199 | 11.66878 | 94115.091 | 98.01 | | ^3A2 | 2 | 0.5649180 | 15.37220 | 123985.166 | 0.00 | | ^3A2 | 3 | 0.6999193 | 19.04577 | 153614.529 | 0.25 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -7.7307272087 2 ^1A1 -7.6220830814 3 ^1A1 -7.5906904308 1 ^3A1 -7.7439334769 2 ^3A1 -7.6460836529 3 ^3A1 -7.5917091276 1 ^1B1 -7.6882159367 2 ^1B1 -7.5831862970 3 ^1B1 -7.4170001473 1 ^3B1 -7.7095944695 2 ^3B1 -7.5978830936 3 ^3B1 -7.4555241893 1 ^1B2 -7.6882159367 2 ^1B2 -7.5831862970 3 ^1B2 -7.4170001473 1 ^3B2 -7.7095944695 2 ^3B2 -7.5978830936 3 ^3B2 -7.4555241893 1 ^1A2 -7.4369158132 2 ^1A2 -7.2774106471 3 ^1A2 -7.1688239014 1 ^3A2 -7.4349733282 2 ^3A2 -7.2988752519 3 ^3A2 -7.1638739388 Total SCF energy: -7.8213629579 Total RSTAR energy: -7.8637932387 Total CC3 energy: -7.8638562478 +=============================================================================+ | sym. | Exci. | CC3 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.1329030 | 3.61647 | 29168.832 | 91.67 | | ^1A1 | 2 | 0.2416754 | 6.57632 | 53041.619 | 92.18 | | ^1A1 | 3 | 0.2730760 | 7.43077 | 59933.243 | 91.97 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.1199155 | 3.26307 | 26318.413 | 98.80 | | ^3A1 | 2 | 0.2177623 | 5.92561 | 47793.304 | 98.34 | | ^3A1 | 3 | 0.2720625 | 7.40320 | 59710.813 | 97.84 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.1754921 | 4.77538 | 38516.069 | 90.59 | | ^1B1 | 2 | 0.2805301 | 7.63361 | 61569.247 | 91.57 | | ^1B1 | 3 | 0.4467638 | 12.15706 | 98053.318 | 91.24 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.1541827 | 4.19553 | 33839.196 | 98.43 | | ^3B1 | 2 | 0.2658878 | 7.23518 | 58355.633 | 97.97 | | ^3B1 | 3 | 0.4082423 | 11.10884 | 89598.838 | 98.14 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.1754921 | 4.77538 | 38516.069 | 90.59 | | ^1B2 | 2 | 0.2805301 | 7.63361 | 61569.247 | 91.57 | | ^1B2 | 3 | 0.4467638 | 12.15706 | 98053.318 | 91.24 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.1541827 | 4.19553 | 33839.196 | 98.43 | | ^3B2 | 2 | 0.2658878 | 7.23518 | 58355.633 | 97.97 | | ^3B2 | 3 | 0.4082423 | 11.10884 | 89598.838 | 98.14 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.4266810 | 11.61058 | 93645.647 | 87.95 | | ^1A2 | 2 | 0.5813046 | 15.81810 | 127581.603 | 2.28 | | ^1A2 | 3 | 0.6895792 | 18.76441 | 151345.145 | 0.00 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.4287960 | 11.66813 | 94109.848 | 97.98 | | ^3A2 | 2 | 0.5598729 | 15.23492 | 122877.890 | 0.00 | | ^3A2 | 3 | 0.6945349 | 18.89926 | 152432.793 | 0.25 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -7.7309532695 2 ^1A1 -7.6221808471 3 ^1A1 -7.5907802960 1 ^3A1 -7.7439407358 2 ^3A1 -7.6460939322 3 ^3A1 -7.5917937608 1 ^1B1 -7.6883641213 2 ^1B1 -7.5833261148 3 ^1B1 -7.4170924557 1 ^3B1 -7.7096735268 2 ^3B1 -7.5979684182 3 ^3B1 -7.4556138980 1 ^1B2 -7.6883641213 2 ^1B2 -7.5833261148 3 ^1B2 -7.4170924557 1 ^3B2 -7.7096735268 2 ^3B2 -7.5979684182 3 ^3B2 -7.4556138980 1 ^1A2 -7.4371752818 2 ^1A2 -7.2825516857 3 ^1A2 -7.1742770232 1 ^3A2 -7.4350602278 2 ^3A2 -7.3039833812 3 ^3A2 -7.1693213312 1 a.u. = 27.21138 eV. 1 a.u. = 219474.62934 cm-1. ******************************************************************************* ******************************************************************************* * * * * * END OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* CPU and wall time for CC : 211.321 35.594 Date and time (Linux) : Wed Oct 9 17:20:07 2019 Host name : nazare020.cluster .-------------------------------------. | End of Coupled Cluster Section (CC) | `-------------------------------------' Total CPU time used in DALTON: 3 minutes 31 seconds Total wall time used in DALTON: 35.65 seconds Date and time (Linux) : Wed Oct 9 17:20:07 2019 Host name : nazare020.cluster