************************************************************************ *************** 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 16:42:14 2019 Host name : nazare064.cluster * Work memory size : 6400000000 = 47.684 gigabytes. * Directories for basis set searches: 1) /home/CEISAM/jacquemin-d/TITOU/LIF/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=9.0 Atoms=1 F 0.00000000 0.0000000000 3.100 ******************************************************************* *********** 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: 9.00000 Number of symmetry independent centers: 1 Number of basis sets to read; 2 Basis set file used for this atomic type with Z = 9 : "/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 ---------------------------- 9 : 0.00000000 0.00000000 0.83606037 Isotope 1 3 : 0.00000000 0.00000000 -2.26393963 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 F 18.998403 Total mass: 26.014408 amu Natural abundance: 92.500 % 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] F 1 9.0000 27 15 [9s4p1d|3s2p1d] ---------------------------------------------------------------------- total: 2 12.0000 54 30 ---------------------------------------------------------------------- Cartesian basis used. (Note that d, f, ... atomic GTOs are not all normalized.) Threshold for neglecting AO integrals: 1.00D-12 Cartesian Coordinates (a.u.) ---------------------------- Total number of coordinates: 6 Li : 1 x 0.0000000000 2 y 0.0000000000 3 z -2.2639396330 F : 4 x 0.0000000000 5 y 0.0000000000 6 z 0.8360603670 Symmetry Coordinates -------------------- Number of coordinates in each symmetry: 2 2 2 0 Symmetry A1 ( 1) 1 Li z 3 2 F z 6 Symmetry B1 ( 2) 3 Li x 1 4 F x 4 Symmetry B2 ( 3) 5 Li y 2 6 F y 5 Interatomic separations (in Angstrom): -------------------------------------- Li F ------ ------ Li : 0.000000 F : 1.640449 0.000000 Max interatomic separation is 1.6404 Angstrom ( 3.1000 Bohr) between atoms 2 and 1, "F " and "Li ". Min YX interatomic separation is 1.6404 Angstrom ( 3.1000 Bohr) Bond distances (Angstrom): -------------------------- atom 1 atom 2 distance ------ ------ -------- bond distance: F Li 1.640449 Principal moments of inertia (u*A**2) and principal axes -------------------------------------------------------- IA 0.000000 0.000000 0.000000 1.000000 IB 13.788553 0.000000 1.000000 0.000000 IC 13.788553 1.000000 0.000000 0.000000 Rotational constants -------------------- @ The molecule is linear. B = 36652.07 MHz ( 1.222581 cm-1) @ Nuclear repulsion energy : 8.709677419355 Hartree Symmetry Orbitals ----------------- Number of orbitals in each symmetry: 16 6 6 2 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 F s 16 10 F s 17 11 F s 18 12 F pz 21 13 F pz 24 14 F dxx 25 15 F dyy 28 16 F dzz 30 Symmetry B1 ( 2) 17 Li px 4 18 Li px 7 19 Li dxz 12 20 F px 19 21 F px 22 22 F dxz 27 Symmetry B2 ( 3) 23 Li py 5 24 Li py 8 25 Li dyz 14 26 F py 20 27 F py 23 28 F dyz 29 Symmetry A2 ( 4) 29 Li dxy 11 30 F dxy 26 Symmetries of electric field: B1 (2) B2 (3) A1 (1) Symmetries of magnetic field: B2 (3) B1 (2) A2 (4) .---------------------------------------. | Starting in Integral Section (HERMIT) | `---------------------------------------' *************************************************************************************** ****************** Output from **INTEGRALS input processing (HERMIT) ****************** *************************************************************************************** ************************************************************************* ****************** Output from HERMIT input processing ****************** ************************************************************************* Default print level: 1 * Nuclear model: Point charge Calculation of one- and two-electron Hamiltonian integrals. The following one-electron property integrals are calculated as requested: - overlap integrals - dipole length integrals - Geometrical derivatives of overlap integrals - Geometrical derivatives of one-electron Hamiltonian integrals Center of mass (bohr): 0.000000000000 0.000000000000 0.000000000000 Operator center (bohr): 0.000000000000 0.000000000000 0.000000000000 Gauge origin (bohr): 0.000000000000 0.000000000000 0.000000000000 Dipole origin (bohr): 0.000000000000 0.000000000000 0.000000000000 ************************************************************************ ************************** Output from HERINT ************************** ************************************************************************ Nuclear contribution to dipole moments -------------------------------------- au Debye C m (/(10**-30) z 0.73272440 1.86239955 6.21229620 Threshold for neglecting two-electron integrals: 1.00D-12 HERMIT - Number of two-electron integrals written: 28697 ( 26.5% ) HERMIT - Megabytes written: 0.330 Total CPU time used in HERMIT: 0.08 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: 6 2 2 0 EWMO - Energy Weighted Maximum Overlap - is a Huckel type method, which normally is better than Extended Huckel Theory. Reference: Linderberg and Ohrn, Propagators in Quantum Chemistry (Wiley, 1973) Huckel EWMO eigenvalues for symmetry : 1 -26.383075 -2.492828 -1.599431 -0.723491 -0.182350 -0.108024 Huckel EWMO eigenvalues for symmetry : 2 -0.735488 -0.124512 Huckel EWMO eigenvalues for symmetry : 3 -0.735488 -0.124512 ********************************************************************** *SIRIUS* a direct, restricted step, second order MCSCF program * ********************************************************************** Date and time (Linux) : Wed Oct 9 16:42:14 2019 Host name : nazare064.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 12 @ Number of electrons in active shells 0 @ Total charge of the molecule 0 @ Spin multiplicity and 2 M_S 1 0 @ Total number of symmetries 4 (point group: C2v) @ Reference state symmetry 1 (irrep name : A1 ) Orbital specifications ====================== @ Abelian symmetry species All | 1 2 3 4 @ | A1 B1 B2 A2 --- | --- --- --- --- @ Total number of orbitals 30 | 16 6 6 2 @ Number of basis functions 30 | 16 6 6 2 ** Automatic occupation of RHF orbitals ** -- Initial occupation of symmetries is determined from extended Huckel guess. -- Initial occupation of symmetries is : @ Occupied SCF orbitals 6 | 4 1 1 0 Maximum number of Fock iterations 0 Maximum number of DIIS iterations 60 Maximum number of QC-SCF iterations 60 Threshold for SCF convergence 1.00D-06 Changes of defaults for CC: --------------------------- -Iterative triple excitations included -Excitation energies calculated *********************************************** ***** DIIS acceleration of SCF iterations ***** *********************************************** C1-DIIS algorithm; max error vectors = 8 Automatic occupation of symmetries with 12 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 -106.854814242 1.49D+00 -1.07D+02 4 1 1 0 Virial theorem: -V/T = 1.977088 @ MULPOP Li 0.76; F -0.76; 1 Level shift: doubly occupied orbital energies shifted by -2.00D-01 ----------------------------------------------------------------------------- @ 2 -106.922783496 7.87D-01 -6.80D-02 4 1 1 0 Virial theorem: -V/T = 2.014062 @ MULPOP Li 0.55; F -0.55; 2 Level shift: doubly occupied orbital energies shifted by -2.00D-01 ----------------------------------------------------------------------------- @ 3 -106.943513253 9.07D-02 -2.07D-02 4 1 1 0 Virial theorem: -V/T = 2.002381 @ MULPOP Li 0.61; F -0.61; 3 Level shift: doubly occupied orbital energies shifted by -5.00D-02 ----------------------------------------------------------------------------- @ 4 -106.944165152 1.44D-02 -6.52D-04 4 1 1 0 Virial theorem: -V/T = 2.000996 @ MULPOP Li 0.62; F -0.62; 4 Level shift: doubly occupied orbital energies shifted by -1.25D-02 ----------------------------------------------------------------------------- @ 5 -106.944210771 2.59D-03 -4.56D-05 4 1 1 0 Virial theorem: -V/T = 2.001032 @ MULPOP Li 0.62; F -0.62; ----------------------------------------------------------------------------- @ 6 -106.944212213 2.82D-04 -1.44D-06 4 1 1 0 Virial theorem: -V/T = 2.001054 @ MULPOP Li 0.62; F -0.62; ----------------------------------------------------------------------------- @ 7 -106.944212231 3.96D-05 -1.80D-08 4 1 1 0 Virial theorem: -V/T = 2.001056 @ MULPOP Li 0.62; F -0.62; ----------------------------------------------------------------------------- @ 8 -106.944212231 1.08D-05 -3.79D-10 4 1 1 0 Virial theorem: -V/T = 2.001056 @ MULPOP Li 0.62; F -0.62; ----------------------------------------------------------------------------- @ 9 -106.944212231 2.85D-06 -3.13D-11 4 1 1 0 Virial theorem: -V/T = 2.001056 @ MULPOP Li 0.62; F -0.62; ----------------------------------------------------------------------------- @ 10 -106.944212231 4.41D-07 -1.29D-12 4 1 1 0 @ *** DIIS converged in 10 iterations ! @ Converged SCF energy, gradient: -106.944212231266 4.41D-07 - total time used in SIRFCK : 0.00 seconds *** SCF orbital energy analysis *** Only the 20 lowest virtual orbital energies printed in each symmetry. Number of electrons : 12 Orbital occupations : 4 1 1 0 Sym Hartree-Fock orbital energies 1 A1 -26.10674165 -2.45359807 -1.36196592 -0.47776065 -0.00452073 0.08765633 0.15095549 0.28919885 0.36311841 0.53341881 0.76098827 1.68899066 2.45393739 4.17077198 4.17972467 8.38861726 2 B1 -0.45479742 0.04873353 0.18731991 0.43387789 1.78329218 4.17128904 3 B2 -0.45479742 0.04873353 0.18731991 0.43387789 1.78329218 4.17128904 4 A2 0.36311841 4.17077198 E(LUMO) : -0.00452073 au (symmetry 1) - E(HOMO) : -0.45479742 au (symmetry 3) ------------------------------------------ gap : 0.45027669 au --- Writing SIRIFC interface file CPU and wall time for SCF : 0.031 0.008 .-----------------------------------. | --- Final results from SIRIUS --- | `-----------------------------------' @ Spin multiplicity: 1 @ Spatial symmetry: 1 ( irrep A1 in C2v ) @ Total charge of molecule: 0 @ Final HF energy: -106.944212231266 @ Nuclear repulsion: 8.709677419355 @ Electronic energy: -115.653889650621 @ Final gradient norm: 0.000000441108 Date and time (Linux) : Wed Oct 9 16:42:14 2019 Host name : nazare064.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 -0.0004 -1.0014 -0.0449 0.0510 0.1508 -0.0812 -0.4537 2 Li :s -0.0010 -0.0087 0.0394 -0.1532 0.0682 0.0103 -1.3740 3 Li :s 0.0002 0.0033 0.0020 0.0599 -0.8750 0.3914 1.5915 4 Li :pz -0.0008 0.0074 0.0399 -0.0887 0.2043 -0.4331 0.6447 5 Li :pz 0.0002 -0.0032 -0.0040 0.0644 0.4039 1.0844 -0.2750 6 Li :dxx 0.0002 0.0019 -0.0057 0.0037 0.0009 0.0633 -0.0225 7 Li :dyy 0.0002 0.0019 -0.0057 0.0037 0.0009 0.0633 -0.0225 8 Li :dzz -0.0002 0.0031 0.0048 0.0230 -0.0256 -0.0682 -0.1712 9 F :s -1.0005 0.0007 -0.0095 0.0050 -0.0001 -0.0075 -0.0021 10 F :s -0.0034 -0.0158 0.9435 0.0839 0.0239 -0.1110 -0.0464 11 F :s 0.0020 -0.0021 0.0315 -0.0058 0.0132 0.0386 0.0245 12 F :pz 0.0005 0.0113 -0.0295 0.9080 -0.0357 -0.0100 -0.0269 13 F :pz -0.0006 -0.0033 -0.0086 0.0774 -0.0089 -0.0858 -0.0131 Orbital 8 9 10 11 12 13 14 1 Li :s -0.2665 0.0000 -0.2417 -1.0046 0.3806 0.4765 -0.0000 2 Li :s -0.7859 0.0000 -0.6147 -4.1553 0.8915 1.2846 -0.0000 3 Li :s 0.7943 -0.0000 0.4037 -0.2645 -0.2015 -0.2075 0.0000 4 Li :pz -0.7807 0.0000 -1.2787 -0.2367 0.1698 1.0485 -0.0000 5 Li :pz 0.4988 -0.0000 0.3799 0.1288 -0.1795 -0.2636 -0.0000 6 Li :dxx -0.2584 -0.4999 0.2210 1.1324 -0.1203 -0.2792 -0.0187 7 Li :dyy -0.2584 0.4999 0.2210 1.1324 -0.1203 -0.2792 0.0187 8 Li :dzz 0.2719 -0.0000 -0.7843 1.0652 -0.2320 0.2317 0.0000 9 F :s 0.0044 0.0000 -0.0681 -0.0011 -0.0633 0.7388 0.0000 10 F :s 0.1195 0.0000 0.1453 0.0805 -0.2940 3.0011 0.0000 11 F :s -0.0097 -0.0000 1.2433 0.0648 0.3649 -4.7009 -0.0000 12 F :pz -0.2153 -0.0000 -0.0333 -0.1158 -1.3757 -0.2337 0.0000 13 F :pz -0.0944 0.0000 -0.2555 -0.2445 1.7873 0.5732 -0.0000 14 F :dxx -0.0007 -0.0029 -0.0271 0.0009 -0.0200 0.1473 0.5002 15 F :dyy -0.0007 0.0029 -0.0271 0.0009 -0.0200 0.1473 -0.5002 16 F :dzz 0.0018 -0.0000 -0.0215 -0.0059 -0.0116 0.1567 -0.0000 Molecular orbitals for symmetry species 2 (B1 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 1 Li :px -0.1246 0.0092 -1.2407 -0.4273 -0.3097 0.0694 2 Li :px 0.0043 -0.9999 0.7971 0.1275 0.0563 -0.0312 3 Li :dxz -0.0675 0.1019 0.2567 -1.0788 -0.3790 0.0710 4 F :px -0.9073 0.1032 0.1305 0.2749 -1.3898 0.0484 5 F :px -0.0498 0.0107 0.0179 0.2803 1.8982 -0.0909 6 F :dxz 0.0074 -0.0000 0.0040 0.0043 0.0169 1.0017 Molecular orbitals for symmetry species 3 (B2 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 1 Li :py -0.1246 0.0092 -1.2407 -0.4273 -0.3097 0.0694 2 Li :py 0.0043 -0.9999 0.7971 0.1275 0.0563 -0.0312 3 Li :dyz -0.0675 0.1019 0.2567 -1.0788 -0.3790 0.0710 4 F :py -0.9073 0.1032 0.1305 0.2749 -1.3898 0.0484 5 F :py -0.0498 0.0107 0.0179 0.2803 1.8982 -0.0909 6 F :dyz 0.0074 -0.0000 0.0040 0.0043 0.0169 1.0017 Molecular orbitals for symmetry species 4 (A2 ) ------------------------------------------------ Orbital 1 2 1 Li :dxy -0.9998 -0.0374 2 F :dxy -0.0058 1.0005 Total CPU time used in SIRIUS : 0.06 seconds Total wall time used in SIRIUS : 0.01 seconds Date and time (Linux) : Wed Oct 9 16:42:14 2019 Host name : nazare064.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 : 58 Number of t2 amplitudes : 3072 Total number of amplitudes in ccsd : 3130 Iter. 1: Coupled cluster MP2 energy : -107.1594474752405688 Iter. 1: Coupled cluster CC2 energy : -107.1591738102621463 Iter. 2: Coupled cluster CC2 energy : -107.1625348037909760 Iter. 3: Coupled cluster CC2 energy : -107.1640276431728154 Iter. 4: Coupled cluster CC2 energy : -107.1641620379166113 Iter. 5: Coupled cluster CC2 energy : -107.1641580708429871 Iter. 6: Coupled cluster CC2 energy : -107.1641743158558171 Iter. 7: Coupled cluster CC2 energy : -107.1641817631746676 Iter. 8: Coupled cluster CC2 energy : -107.1641808963420033 Iter. 9: Coupled cluster CC2 energy : -107.1641804747100792 Iter. 10: Coupled cluster CC2 energy : -107.1641803232042349 Iter. 11: Coupled cluster CC2 energy : -107.1641799598979361 Iter. 12: Coupled cluster CC2 energy : -107.1641798445710947 Iter. 13: Coupled cluster CC2 energy : -107.1641798791558955 Iter. 14: Coupled cluster CC2 energy : -107.1641798931210730 Iter. 15: Coupled cluster CC2 energy : -107.1641799124075192 Iter. 16: Coupled cluster CC2 energy : -107.1641799240993294 Iter. 17: Coupled cluster CC2 energy : -107.1641799254169172 CC2 energy converged to within 0.10D-07 is -107.164179925417 Final 2-norm of the CC vector function: 3.99986702D-08 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -106.9442122313 Total MP2 energy: -107.1594474752 Total CC2 energy: -107.1641799254 +--------------------------------------------+ ! 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: 3130 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 37 Start vector guessed from diagonal ... selected element no. 54 Start vector guessed from diagonal ... selected element no. 49 SYMMETRY CLASS NR. 1 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1876670981 5.1066815091 2 0.2431863970 6.6174384823 3 0.2492713730 6.7830191044 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -106.976512827349637 @@ 1 2 -106.920993528458794 @@ 1 3 -106.914908552374740 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.1067 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.6622 % Double Excitation Contribution : 8.3378 % ||T1||/||T2|| : 3.3157 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 4 | 37 | | 0.898110 | | 1 1 | 2 4 | 38 | | -0.282274 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 4 1 4 4 | 40 37 | 817 | -0.107215 | | 1 1 1 1 | 8 1 4 4 | 44 37 | 983 | -0.075421 | | 2 1 2 1 | 1 1 1 4 | 49 37 | 1213 | -0.079658 | | 2 1 2 1 | 2 1 1 4 | 50 37 | 1262 | -0.074827 | | 2 1 2 1 | 3 1 1 4 | 51 37 | 1312 | -0.092057 | | 2 1 2 1 | 4 1 1 4 | 52 37 | 1363 | 0.060574 | | 3 1 3 1 | 1 1 1 4 | 54 37 | 1468 | -0.079658 | | 3 1 3 1 | 2 1 1 4 | 55 37 | 1522 | -0.074827 | | 3 1 3 1 | 3 1 1 4 | 56 37 | 1577 | -0.092057 | | 3 1 3 1 | 4 1 1 4 | 57 37 | 1633 | 0.060574 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9755 Printed all single excitations greater than 0.191481 Printed all double excitations greater than 0.057750 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.6174 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.5855 % Double Excitation Contribution : 7.4145 % ||T1||/||T2|| : 3.5337 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 49 | | 0.642158 | | 2 2 | 2 1 | 50 | | 0.213592 | | 3 3 | 1 1 | 54 | | -0.642158 | | 3 3 | 2 1 | 55 | | -0.213592 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 4 1 4 | 49 40 | 1216 | -0.061196 | | 3 1 3 1 | 1 4 1 4 | 54 40 | 1471 | 0.061196 | | 2 2 2 2 | 1 1 1 1 | 49 49 | 1225 | -0.064481 | | 2 2 2 2 | 2 1 1 1 | 50 49 | 1274 | -0.074447 | | 2 2 2 2 | 3 1 1 1 | 51 49 | 1324 | -0.074182 | | 3 2 3 2 | 3 1 1 1 | 56 49 | 1589 | -0.062449 | | 3 2 3 2 | 1 3 1 1 | 54 51 | 1482 | 0.062449 | | 3 3 3 3 | 1 1 1 1 | 54 54 | 1485 | 0.064481 | | 3 3 3 3 | 2 1 1 1 | 55 54 | 1539 | 0.074447 | | 3 3 3 3 | 3 1 1 1 | 56 54 | 1594 | 0.074182 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9806 Printed all single excitations greater than 0.192443 Printed all double excitations greater than 0.054459 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 6.7830 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.8722 % Double Excitation Contribution : 9.1278 % ||T1||/||T2|| : 3.1552 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 49 | | 0.652384 | | 3 3 | 1 1 | 54 | | 0.652384 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 4 1 4 | 49 40 | 1216 | -0.060697 | | 3 1 3 1 | 1 4 1 4 | 54 40 | 1471 | -0.060697 | | 2 2 2 2 | 1 1 1 1 | 49 49 | 1225 | -0.066543 | | 2 2 2 2 | 2 1 1 1 | 50 49 | 1274 | -0.072305 | | 2 2 2 2 | 3 1 1 1 | 51 49 | 1324 | -0.073768 | | 3 2 3 2 | 1 1 1 1 | 54 49 | 1480 | -0.113991 | | 3 2 3 2 | 2 1 1 1 | 55 49 | 1534 | -0.061493 | | 3 2 3 2 | 3 1 1 1 | 56 49 | 1589 | -0.062981 | | 3 2 3 2 | 1 2 1 1 | 54 50 | 1481 | -0.061493 | | 3 2 3 2 | 1 3 1 1 | 54 51 | 1482 | -0.062981 | | 3 3 3 3 | 1 1 1 1 | 54 54 | 1485 | -0.066543 | | 3 3 3 3 | 2 1 1 1 | 55 54 | 1539 | -0.072305 | | 3 3 3 3 | 3 1 1 1 | 56 54 | 1594 | -0.073768 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9577 Printed all single excitations greater than 0.190654 Printed all double excitations greater than 0.060425 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 6202 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 37 Start vector guessed from diagonal ... selected element no. 54 Start vector guessed from diagonal ... selected element no. 49 SYMMETRY CLASS NR. 1 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1864484117 5.0735193659 2 0.2382106178 6.4820406431 3 0.2420739557 6.5871674147 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -106.977731513725502 @@ 1 2 -106.925969307644493 @@ 1 3 -106.922105969756515 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.0735 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.6893 % Double Excitation Contribution (+/-): 1.2341 % / 2.0765 % ||T1||/||T2|| : 5.4042 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 4 | 37 | | 0.915597 | | 1 1 | 2 4 | 38 | | -0.299232 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 4 1 4 4 | 40 37 | (-) 817 | -0.051360 | | 1 1 1 1 | 8 1 4 4 | 44 37 | (-) 983 | -0.038763 | | 2 1 2 1 | 1 1 1 4 | 49 37 | (-) 1213 | -0.040149 | | 2 1 2 1 | 2 1 1 4 | 50 37 | (-) 1262 | -0.037754 | | 2 1 2 1 | 3 1 1 4 | 51 37 | (+) 1312 | -0.043461 | | 2 1 2 1 | 3 1 1 4 | 51 37 | (-) 1312 | -0.046836 | | 3 1 3 1 | 1 1 1 4 | 54 37 | (-) 1468 | -0.040149 | | 3 1 3 1 | 2 1 1 4 | 55 37 | (-) 1522 | -0.037754 | | 3 1 3 1 | 3 1 1 4 | 56 37 | (+) 1577 | -0.043461 | | 3 1 3 1 | 3 1 1 4 | 56 37 | (-) 1577 | -0.046836 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9727 Printed all single excitations greater than 0.196661 Printed all double excitations greater than 0.036390 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.4820 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.4437 % Double Excitation Contribution (+/-): 1.1494 % / 1.4069 % ||T1||/||T2|| : 6.1741 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 49 | | 0.645842 | | 2 2 | 2 1 | 50 | | 0.240158 | | 3 3 | 1 1 | 54 | | 0.645842 | | 3 3 | 2 1 | 55 | | 0.240158 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 3 1 1 1 | 51 49 | (-) 1324 | -0.035265 | | 3 2 3 2 | 1 1 1 1 | 54 49 | (+) 1480 | -0.050195 | | 3 3 3 3 | 3 1 1 1 | 56 54 | (-) 1594 | -0.035265 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9770 Printed all single excitations greater than 0.197427 Printed all double excitations greater than 0.031977 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 6.5872 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.2787 % Double Excitation Contribution (+/-): 0.7680 % / 1.9533 % ||T1||/||T2|| : 5.9789 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 49 | | 0.654029 | | 2 2 | 2 1 | 50 | | 0.226511 | | 3 3 | 1 1 | 54 | | -0.654029 | | 3 3 | 2 1 | 55 | | -0.226511 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 3 1 1 1 | 51 49 | (-) 1324 | -0.036370 | | 3 2 3 2 | 1 1 1 1 | 54 49 | (-) 1480 | -0.055988 | | 3 3 3 3 | 3 1 1 1 | 56 54 | (-) 1594 | 0.036370 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9818 Printed all single excitations greater than 0.197260 Printed all double excitations greater than 0.032993 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 2618 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 21 Start vector guessed from diagonal ... selected element no. 16 Start vector guessed from diagonal ... selected element no. 22 SYMMETRY CLASS NR. 2 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1765410686 4.8039268463 2 0.2553696769 6.9489623932 3 0.2678565733 7.2887481289 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -106.987638856823310 @@ 2 2 -106.908810248536142 @@ 2 3 -106.896323352129016 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.8039 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.4359 % Double Excitation Contribution : 8.5641 % ||T1||/||T2|| : 3.2675 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 21 | | 0.895637 | | 1 2 | 2 1 | 22 | | -0.286000 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 12 2 3 | 10 36 | 1200 | -0.089607 | | 2 1 1 1 | 4 12 3 3 | 14 36 | 1204 | -0.065948 | | 2 1 1 1 | 4 12 4 3 | 19 36 | 1209 | -0.093974 | | 2 1 1 1 | 5 12 4 3 | 20 36 | 1210 | -0.089399 | | 1 1 2 1 | 1 12 1 3 | 21 36 | 1211 | -0.103352 | | 1 1 2 1 | 2 12 1 3 | 22 36 | 1212 | 0.065685 | | 1 1 2 1 | 4 12 1 3 | 24 36 | 1214 | -0.079017 | | 1 1 2 1 | 5 12 1 3 | 25 36 | 1215 | -0.075066 | | 1 1 2 1 | 6 12 1 3 | 26 36 | 1216 | -0.090256 | | 1 1 2 1 | 7 12 1 3 | 27 36 | 1217 | 0.059176 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9755 Printed all single excitations greater than 0.191244 Printed all double excitations greater than 0.058529 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.9490 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.9691 % Double Excitation Contribution : 8.0309 % ||T1||/||T2|| : 3.3841 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 4 | 16 | | 0.902857 | | 2 1 | 2 4 | 17 | | 0.308492 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 4 1 3 | 1 28 | 919 | -0.085942 | | 2 1 1 1 | 2 4 1 3 | 2 28 | 920 | -0.071856 | | 2 1 1 1 | 3 4 1 3 | 3 28 | 921 | -0.092001 | | 2 1 1 1 | 4 4 1 3 | 4 28 | 922 | 0.060350 | | 2 1 1 1 | 1 4 2 3 | 6 28 | 924 | -0.078237 | | 2 1 1 1 | 2 4 2 3 | 7 28 | 925 | -0.068830 | | 2 1 1 1 | 3 4 2 3 | 8 28 | 926 | -0.090219 | | 2 1 1 1 | 4 4 2 3 | 9 28 | 927 | 0.060341 | | 1 1 2 1 | 6 3 1 3 | 26 27 | 910 | -0.101865 | | 1 1 2 1 | 10 3 1 3 | 30 27 | 914 | -0.075021 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9867 Printed all single excitations greater than 0.191801 Printed all double excitations greater than 0.056678 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.2887 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.3461 % Double Excitation Contribution : 7.6539 % ||T1||/||T2|| : 3.4735 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 21 | | 0.250503 | | 1 2 | 2 1 | 22 | | 0.877597 | | 1 2 | 3 1 | 23 | | 0.257507 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 4 2 1 4 | 4 38 | 1262 | -0.064868 | | 2 1 1 1 | 4 2 2 4 | 9 38 | 1267 | -0.085013 | | 2 1 1 1 | 5 2 2 4 | 10 38 | 1268 | -0.071336 | | 2 1 1 1 | 1 2 3 4 | 11 38 | 1269 | -0.099130 | | 2 1 1 1 | 2 2 3 4 | 12 38 | 1270 | 0.065289 | | 2 1 1 1 | 4 2 3 4 | 14 38 | 1272 | -0.071336 | | 2 1 1 1 | 5 2 3 4 | 15 38 | 1273 | -0.060934 | | 2 1 1 1 | 1 2 4 4 | 16 38 | 1274 | -0.083047 | | 2 1 1 1 | 2 2 4 4 | 17 38 | 1275 | 0.058892 | | 4 1 3 1 | 2 1 1 4 | 34 37 | 1258 | -0.078162 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9773 Printed all single excitations greater than 0.192194 Printed all double excitations greater than 0.055331 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 5202 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 21 Start vector guessed from diagonal ... selected element no. 16 Start vector guessed from diagonal ... selected element no. 22 SYMMETRY CLASS NR. 2 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1762215069 4.7952311311 2 0.2543317426 6.9207187639 3 0.2641456369 7.1877684132 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -106.987958418488475 @@ 2 2 -106.909848182844073 @@ 2 3 -106.900034288511122 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.7952 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8985 % Double Excitation Contribution (+/-): 0.9815 % / 2.1200 % ||T1||/||T2|| : 5.5895 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 21 | | 0.916186 | | 1 2 | 2 1 | 22 | | -0.308538 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 12 2 3 | 10 36 | (-) 1200 | 0.045563 | | 2 1 1 1 | 4 12 4 3 | 19 36 | (-) 1209 | 0.043742 | | 2 1 1 1 | 5 12 4 3 | 20 36 | (-) 1210 | 0.041461 | | 2 1 1 1 | 1 5 3 4 | 11 41 | (+) 1371 | 0.041696 | | 1 1 2 1 | 1 12 1 3 | 21 36 | (-) 1211 | 0.052623 | | 1 1 2 1 | 4 12 1 3 | 24 36 | (+) 1214 | -0.035471 | | 1 1 2 1 | 4 12 1 3 | 24 36 | (-) 1214 | 0.040337 | | 1 1 2 1 | 5 12 1 3 | 25 36 | (-) 1215 | 0.038334 | | 1 1 2 1 | 6 12 1 3 | 26 36 | (+) 1216 | -0.042709 | | 1 1 2 1 | 6 12 1 3 | 26 36 | (-) 1216 | 0.046131 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9763 Printed all single excitations greater than 0.196874 Printed all double excitations greater than 0.035222 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.9207 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.0058 % Double Excitation Contribution (+/-): 1.0022 % / 1.9920 % ||T1||/||T2|| : 5.6919 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 4 | 16 | | 0.920588 | | 2 1 | 2 4 | 17 | | 0.328097 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 4 1 3 | 1 28 | (-) 919 | 0.037844 | | 2 1 1 1 | 2 4 1 3 | 2 28 | (-) 920 | 0.034833 | | 2 1 1 1 | 3 4 1 3 | 3 28 | (+) 921 | -0.042867 | | 2 1 1 1 | 3 4 1 3 | 3 28 | (-) 921 | 0.046357 | | 2 1 1 1 | 1 4 2 3 | 6 28 | (+) 924 | -0.036342 | | 2 1 1 1 | 1 4 2 3 | 6 28 | (-) 924 | 0.039767 | | 2 1 1 1 | 2 4 2 3 | 7 28 | (-) 925 | 0.035008 | | 2 1 1 1 | 3 4 2 3 | 8 28 | (+) 926 | -0.042423 | | 2 1 1 1 | 3 4 2 3 | 8 28 | (-) 926 | 0.045895 | | 1 1 2 1 | 6 3 1 3 | 26 27 | (-) 910 | 0.051020 | | 1 1 2 1 | 10 3 1 3 | 30 27 | (-) 914 | 0.038424 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9869 Printed all single excitations greater than 0.196983 Printed all double excitations greater than 0.034608 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.1878 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.2155 % Double Excitation Contribution (+/-): 0.8833 % / 1.9012 % ||T1||/||T2|| : 5.9087 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 21 | | 0.271180 | | 1 2 | 2 1 | 22 | | 0.885087 | | 1 2 | 3 1 | 23 | | 0.275424 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 4 2 2 4 | 9 38 | (-) 1267 | 0.039394 | | 2 1 1 1 | 5 2 2 4 | 10 38 | (-) 1268 | 0.035302 | | 2 1 1 1 | 1 2 3 4 | 11 38 | (-) 1269 | 0.046183 | | 2 1 1 1 | 4 2 3 4 | 14 38 | (-) 1272 | 0.035658 | | 2 1 1 1 | 1 2 4 4 | 16 38 | (+) 1274 | -0.036668 | | 2 1 1 1 | 1 2 4 4 | 16 38 | (-) 1274 | 0.041626 | | 2 1 1 1 | 2 5 3 4 | 12 41 | (+) 1372 | 0.036084 | | 4 1 3 1 | 2 1 1 4 | 34 37 | (-) 1258 | 0.039342 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9721 Printed all single excitations greater than 0.197196 Printed all double excitations greater than 0.033374 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 2618 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 23 Start vector guessed from diagonal ... selected element no. 16 Start vector guessed from diagonal ... selected element no. 24 SYMMETRY CLASS NR. 3 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1765410686 4.8039268463 2 0.2553696769 6.9489623932 3 0.2678565733 7.2887481289 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -106.987638856823310 @@ 3 2 -106.908810248536142 @@ 3 3 -106.896323352129031 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.8039 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.4359 % Double Excitation Contribution : 8.5641 % ||T1||/||T2|| : 3.2675 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 23 | | 0.895637 | | 1 3 | 2 1 | 24 | | -0.286000 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 4 1 4 | 1 40 | 1327 | -0.090256 | | 3 1 1 1 | 2 4 1 4 | 2 40 | 1328 | 0.059176 | | 3 1 1 1 | 4 4 1 4 | 4 40 | 1330 | -0.093974 | | 3 1 1 1 | 5 4 1 4 | 5 40 | 1331 | -0.089399 | | 3 1 1 1 | 1 4 2 4 | 6 40 | 1332 | -0.103352 | | 3 1 1 1 | 2 4 2 4 | 7 40 | 1333 | 0.065685 | | 1 1 3 1 | 2 3 1 4 | 24 39 | 1316 | -0.089607 | | 1 1 3 1 | 6 3 1 4 | 28 39 | 1320 | -0.065948 | | 1 1 3 1 | 11 3 1 4 | 33 39 | 1325 | -0.079017 | | 1 1 3 1 | 12 3 1 4 | 34 39 | 1326 | -0.075066 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9755 Printed all single excitations greater than 0.191244 Printed all double excitations greater than 0.058529 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.9490 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.9691 % Double Excitation Contribution : 8.0309 % ||T1||/||T2|| : 3.3841 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 4 | 16 | | 0.902857 | | 3 1 | 2 4 | 17 | | 0.308492 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 4 1 3 | 1 28 | 919 | -0.078237 | | 3 1 1 1 | 2 4 1 3 | 2 28 | 920 | -0.068830 | | 3 1 1 1 | 3 4 1 3 | 3 28 | 921 | -0.090219 | | 3 1 1 1 | 4 4 1 3 | 4 28 | 922 | 0.060341 | | 3 1 1 1 | 1 4 2 3 | 6 28 | 924 | -0.085942 | | 3 1 1 1 | 2 4 2 3 | 7 28 | 925 | -0.071856 | | 3 1 1 1 | 3 4 2 3 | 8 28 | 926 | -0.092001 | | 3 1 1 1 | 4 4 2 3 | 9 28 | 927 | 0.060350 | | 1 1 3 1 | 4 3 1 3 | 26 27 | 910 | -0.101865 | | 1 1 3 1 | 8 3 1 3 | 30 27 | 914 | -0.075021 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9867 Printed all single excitations greater than 0.191801 Printed all double excitations greater than 0.056678 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.2887 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.3461 % Double Excitation Contribution : 7.6539 % ||T1||/||T2|| : 3.4735 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 23 | | 0.250503 | | 1 3 | 2 1 | 24 | | 0.877597 | | 1 3 | 3 1 | 25 | | 0.257507 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 4 5 3 4 | 14 41 | 1374 | -0.078162 | | 3 1 1 1 | 3 5 4 4 | 18 41 | 1378 | -0.064868 | | 1 1 3 1 | 1 5 1 4 | 23 41 | 1383 | -0.071336 | | 1 1 3 1 | 2 5 1 4 | 24 41 | 1384 | -0.060934 | | 1 1 3 1 | 3 5 1 4 | 25 41 | 1385 | -0.083047 | | 1 1 3 1 | 4 5 1 4 | 26 41 | 1386 | 0.058892 | | 1 1 3 1 | 6 5 1 4 | 28 41 | 1388 | -0.085013 | | 1 1 3 1 | 7 5 1 4 | 29 41 | 1389 | -0.071336 | | 1 1 3 1 | 8 5 1 4 | 30 41 | 1390 | -0.099130 | | 1 1 3 1 | 9 5 1 4 | 31 41 | 1391 | 0.065289 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9773 Printed all single excitations greater than 0.192194 Printed all double excitations greater than 0.055331 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 5202 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 23 Start vector guessed from diagonal ... selected element no. 16 Start vector guessed from diagonal ... selected element no. 24 SYMMETRY CLASS NR. 3 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1762215069 4.7952311311 2 0.2543317426 6.9207187639 3 0.2641456369 7.1877684132 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -106.987958418488475 @@ 3 2 -106.909848182844073 @@ 3 3 -106.900034288511122 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.7952 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8985 % Double Excitation Contribution (+/-): 0.9815 % / 2.1200 % ||T1||/||T2|| : 5.5895 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 23 | | 0.916186 | | 1 3 | 2 1 | 24 | | -0.308538 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 4 1 4 | 1 40 | (-) 1327 | 0.046131 | | 3 1 1 1 | 4 4 1 4 | 4 40 | (-) 1330 | 0.043742 | | 3 1 1 1 | 5 4 1 4 | 5 40 | (-) 1331 | 0.041461 | | 3 1 1 1 | 1 4 2 4 | 6 40 | (-) 1332 | 0.052623 | | 1 1 3 1 | 2 3 1 4 | 24 39 | (-) 1316 | 0.045563 | | 1 1 3 1 | 11 3 1 4 | 33 39 | (-) 1325 | 0.040337 | | 1 1 3 1 | 12 3 1 4 | 34 39 | (-) 1326 | 0.038334 | | 1 1 3 1 | 3 8 1 4 | 25 44 | (+) 1487 | 0.041696 | | 3 1 2 2 | 5 6 1 1 | 13 26 | (+) 2435 | 0.035471 | | 3 1 2 2 | 1 10 1 1 | 9 30 | (+) 2503 | 0.042709 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9763 Printed all single excitations greater than 0.196874 Printed all double excitations greater than 0.035222 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.9207 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.0058 % Double Excitation Contribution (+/-): 1.0022 % / 1.9920 % ||T1||/||T2|| : 5.6919 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 4 | 16 | | 0.920588 | | 3 1 | 2 4 | 17 | | 0.328097 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 4 1 3 | 1 28 | (-) 919 | 0.039767 | | 3 1 1 1 | 2 4 1 3 | 2 28 | (-) 920 | 0.035008 | | 3 1 1 1 | 3 4 1 3 | 3 28 | (-) 921 | 0.045895 | | 3 1 1 1 | 1 4 2 3 | 6 28 | (-) 924 | 0.037844 | | 3 1 1 1 | 2 4 2 3 | 7 28 | (-) 925 | 0.034833 | | 3 1 1 1 | 3 4 2 3 | 8 28 | (+) 926 | -0.042867 | | 3 1 1 1 | 3 4 2 3 | 8 28 | (-) 926 | 0.046357 | | 1 1 3 1 | 4 3 1 3 | 26 27 | (-) 910 | 0.051020 | | 1 1 3 1 | 8 3 1 3 | 30 27 | (-) 914 | 0.038424 | | 4 2 1 1 | 2 2 1 4 | 2 17 | (+) 2262 | 0.042423 | | 2 2 3 1 | 5 1 1 4 | 18 16 | (+) 2260 | 0.036342 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9869 Printed all single excitations greater than 0.196983 Printed all double excitations greater than 0.034608 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.1878 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.2155 % Double Excitation Contribution (+/-): 0.8833 % / 1.9012 % ||T1||/||T2|| : 5.9087 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 23 | | 0.271180 | | 1 3 | 2 1 | 24 | | 0.885087 | | 1 3 | 3 1 | 25 | | 0.275424 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 4 5 3 4 | 14 41 | (-) 1374 | 0.039342 | | 1 1 3 1 | 1 5 1 4 | 23 41 | (-) 1383 | 0.035658 | | 1 1 3 1 | 3 5 1 4 | 25 41 | (-) 1385 | 0.041626 | | 1 1 3 1 | 6 5 1 4 | 28 41 | (-) 1388 | 0.039394 | | 1 1 3 1 | 7 5 1 4 | 29 41 | (-) 1389 | 0.035302 | | 1 1 3 1 | 8 5 1 4 | 30 41 | (-) 1390 | 0.046183 | | 1 1 3 1 | 4 8 1 4 | 26 44 | (+) 1488 | 0.036084 | | 3 1 2 2 | 2 10 1 1 | 10 30 | (+) 2504 | 0.036668 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9721 Printed all single excitations greater than 0.197196 Printed all double excitations greater than 0.033374 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 2218 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 14 Start vector guessed from diagonal ... selected element no. 9 Start vector guessed from diagonal ... selected element no. 15 SYMMETRY CLASS NR. 4 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2431872391 6.6174613987 2 0.2448017800 6.6613952905 3 0.3416312133 9.2962582029 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -106.920992686296429 @@ 4 2 -106.919378145431182 @@ 4 3 -106.822548712127599 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.6175 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.7176 % Double Excitation Contribution : 8.2824 % ||T1||/||T2|| : 3.3277 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 14 | | 0.639132 | | 2 3 | 2 1 | 15 | | 0.212586 | | 3 2 | 1 1 | 9 | | 0.639150 | | 3 2 | 2 1 | 10 | | 0.212593 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 9 1 4 | 2 45 | 1950 | -0.060912 | | 3 1 2 1 | 1 5 1 3 | 9 29 | 1669 | -0.067391 | | 3 1 2 1 | 2 5 1 3 | 10 29 | 1670 | -0.057697 | | 3 1 2 1 | 3 5 1 3 | 11 29 | 1671 | -0.072173 | | 3 1 2 1 | 3 9 1 4 | 11 45 | 1959 | -0.060942 | | 3 1 2 1 | 5 9 1 4 | 13 45 | 1961 | -0.063829 | | 2 1 3 1 | 5 4 1 3 | 18 28 | 1660 | -0.060914 | | 2 1 3 1 | 1 5 1 3 | 14 29 | 1674 | -0.060944 | | 2 1 3 1 | 3 5 1 3 | 16 29 | 1676 | -0.063831 | | 2 1 3 1 | 3 9 1 4 | 16 45 | 1964 | -0.067389 | | 2 1 3 1 | 4 9 1 4 | 17 45 | 1965 | -0.057696 | | 2 1 3 1 | 5 9 1 4 | 18 45 | 1966 | -0.072171 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9780 Printed all single excitations greater than 0.191539 Printed all double excitations greater than 0.057558 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.6614 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.1180 % Double Excitation Contribution : 7.8820 % ||T1||/||T2|| : 3.4187 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 14 | | 0.641274 | | 2 3 | 2 1 | 15 | | 0.211012 | | 3 2 | 1 1 | 9 | | -0.641226 | | 3 2 | 2 1 | 10 | | -0.210996 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 9 1 4 | 2 45 | 1950 | -0.061183 | | 3 1 2 1 | 1 5 1 3 | 9 29 | 1669 | 0.059842 | | 3 1 2 1 | 3 5 1 3 | 11 29 | 1671 | 0.071921 | | 3 1 2 1 | 3 9 1 4 | 11 45 | 1959 | -0.059847 | | 3 1 2 1 | 5 9 1 4 | 13 45 | 1961 | -0.064066 | | 2 1 3 1 | 5 4 1 3 | 18 28 | 1660 | 0.061179 | | 2 1 3 1 | 1 5 1 3 | 14 29 | 1674 | 0.059842 | | 2 1 3 1 | 3 5 1 3 | 16 29 | 1676 | 0.064062 | | 2 1 3 1 | 3 9 1 4 | 16 45 | 1964 | -0.059847 | | 2 1 3 1 | 5 9 1 4 | 18 45 | 1966 | -0.071926 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9756 Printed all single excitations greater than 0.191956 Printed all double excitations greater than 0.056150 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.2963 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.7762 % Double Excitation Contribution : 8.2238 % ||T1||/||T2|| : 3.3406 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 14 | | -0.211176 | | 2 3 | 2 1 | 15 | | 0.639302 | | 3 2 | 1 1 | 9 | | -0.211201 | | 3 2 | 2 1 | 10 | | 0.639380 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 8 2 3 | 4 32 | 1718 | -0.061026 | | 4 1 1 1 | 1 9 1 3 | 1 33 | 1733 | -0.057474 | | 4 1 1 1 | 2 9 1 3 | 2 33 | 1734 | -0.063541 | | 4 1 1 1 | 2 12 3 4 | 6 48 | 2008 | -0.061019 | | 3 1 2 1 | 5 8 1 3 | 13 32 | 1727 | -0.057481 | | 2 1 3 1 | 1 8 1 3 | 14 32 | 1728 | -0.062306 | | 2 1 3 1 | 2 8 1 3 | 15 32 | 1729 | -0.071123 | | 2 1 3 1 | 3 12 1 4 | 16 48 | 2018 | -0.057469 | | 2 1 3 1 | 4 12 1 4 | 17 48 | 2019 | -0.063533 | | 4 2 1 2 | 2 1 1 1 | 2 49 | 2022 | -0.057474 | | 4 2 1 2 | 1 1 2 1 | 3 49 | 2023 | -0.062300 | | 4 2 1 2 | 2 1 2 1 | 4 49 | 2024 | -0.071115 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9764 Printed all single excitations greater than 0.191600 Printed all double excitations greater than 0.057354 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 4418 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 14 Start vector guessed from diagonal ... selected element no. 9 Start vector guessed from diagonal ... selected element no. 15 SYMMETRY CLASS NR. 4 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2420741711 6.5871732783 2 0.2442591103 6.6466284978 3 0.3409032364 9.2764489441 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -106.922105754271797 @@ 4 2 -106.919920815091686 @@ 4 3 -106.823276689016538 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.5872 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.2788 % Double Excitation Contribution (+/-): 0.7680 % / 1.9533 % ||T1||/||T2|| : 5.9790 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 14 | | 0.654040 | | 2 3 | 2 1 | 15 | | 0.226510 | | 3 2 | 1 1 | 9 | | 0.654021 | | 3 2 | 2 1 | 10 | | 0.226503 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 3 5 1 3 | 11 29 | (-) 1671 | 0.036495 | | 2 1 3 1 | 5 9 1 4 | 18 45 | (-) 1966 | 0.036496 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9802 Printed all single excitations greater than 0.197260 Printed all double excitations greater than 0.032992 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.6466 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.1157 % Double Excitation Contribution (+/-): 0.7942 % / 2.0901 % ||T1||/||T2|| : 5.8026 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 14 | | -0.657845 | | 2 3 | 2 1 | 15 | | -0.217876 | | 3 2 | 1 1 | 9 | | 0.657903 | | 3 2 | 2 1 | 10 | | 0.217894 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 1 5 1 3 | 9 29 | (-) 1669 | 0.033997 | | 3 1 2 1 | 3 5 1 3 | 11 29 | (-) 1671 | 0.037147 | | 2 1 3 1 | 3 9 1 4 | 16 45 | (-) 1964 | -0.033994 | | 2 1 3 1 | 5 9 1 4 | 18 45 | (-) 1966 | -0.037144 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9827 Printed all single excitations greater than 0.197095 Printed all double excitations greater than 0.033967 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.2764 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.0100 % Double Excitation Contribution (+/-): 0.9231 % / 2.0669 % ||T1||/||T2|| : 5.6961 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 14 | | -0.225499 | | 2 3 | 2 1 | 15 | | 0.652949 | | 3 2 | 1 1 | 9 | | -0.225438 | | 3 2 | 2 1 | 10 | | 0.652762 | +-----------------------------------------------------------------------------+ | 2 1 3 1 | 2 8 1 3 | 15 32 | (-) 1729 | 0.035677 | | 4 2 1 2 | 2 1 2 1 | 4 49 | (-) 2024 | 0.035688 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9781 Printed all single excitations greater than 0.196987 Printed all double excitations greater than 0.034583 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 58 Number of t2 amplitudes : 3072 Total number of amplitudes in ccsd : 3130 Iter. 1: Coupled cluster RSTAR energy : -107.1641799254169172 Iter. 1: Coupled cluster CCSD energy : -107.1553842448946767 Iter. 2: Coupled cluster CCSD energy : -107.1577304278681311 Iter. 3: Coupled cluster CCSD energy : -107.1592495709641213 Iter. 4: Coupled cluster CCSD energy : -107.1591020896798625 Iter. 5: Coupled cluster CCSD energy : -107.1590248692947540 Iter. 6: Coupled cluster CCSD energy : -107.1589868375414198 Iter. 7: Coupled cluster CCSD energy : -107.1589706181921287 Iter. 8: Coupled cluster CCSD energy : -107.1589667793399911 Iter. 9: Coupled cluster CCSD energy : -107.1589678900411968 Iter. 10: Coupled cluster CCSD energy : -107.1589681765578916 Iter. 11: Coupled cluster CCSD energy : -107.1589684505989482 Iter. 12: Coupled cluster CCSD energy : -107.1589684527832276 CCSD energy converged to within 0.10D-07 is -107.158968452783 Final 2-norm of the CC vector function: 2.94685787D-06 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -106.9442122313 Total RSTAR energy: -107.1641799254 Total CCSD energy: -107.1589684528 +--------------------------------------------+ ! 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: 3130 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 0.2285922405 6.2203112846 2 0.2731160109 7.4318647057 3 0.2924893805 7.9590409090 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -106.930376212247154 @@ 1 2 -106.885852441910941 @@ 1 3 -106.866479072323386 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.2203 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.3957 % Double Excitation Contribution : 4.6043 % ||T1||/||T2|| : 4.5518 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 4 | 37 | | 0.896189 | | 1 1 | 2 4 | 38 | | -0.335854 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 4 1 4 4 | 40 37 | 817 | -0.072396 | | 1 1 1 1 | 8 1 4 4 | 44 37 | 983 | -0.070638 | | 2 1 2 1 | 2 1 1 4 | 50 37 | 1262 | -0.044385 | | 2 1 2 1 | 3 1 1 4 | 51 37 | 1312 | -0.065128 | | 2 1 2 1 | 4 1 1 4 | 52 37 | 1363 | 0.050956 | | 3 1 3 1 | 2 1 1 4 | 55 37 | 1522 | -0.044385 | | 3 1 3 1 | 3 1 1 4 | 56 37 | 1577 | -0.065128 | | 3 1 3 1 | 4 1 1 4 | 57 37 | 1633 | 0.050956 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9715 Printed all single excitations greater than 0.195341 Printed all double excitations greater than 0.042915 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.4319 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.3455 % Double Excitation Contribution : 4.6545 % ||T1||/||T2|| : 4.5260 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 49 | | 0.633895 | | 2 2 | 2 1 | 50 | | 0.255442 | | 3 3 | 1 1 | 54 | | -0.633895 | | 3 3 | 2 1 | 55 | | -0.255442 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 2 1 1 1 | 50 49 | 1274 | -0.053301 | | 2 2 2 2 | 3 1 1 1 | 51 49 | 1324 | -0.063996 | | 2 2 2 2 | 4 1 1 1 | 52 49 | 1375 | 0.046221 | | 3 3 3 3 | 2 1 1 1 | 55 54 | 1539 | 0.053301 | | 3 3 3 3 | 3 1 1 1 | 56 54 | 1594 | 0.063996 | | 3 3 3 3 | 4 1 1 1 | 57 54 | 1650 | -0.046221 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9759 Printed all single excitations greater than 0.195290 Printed all double excitations greater than 0.043149 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.9590 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.1083 % Double Excitation Contribution : 4.8917 % ||T1||/||T2|| : 4.4094 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 49 | | 0.663935 | | 3 3 | 1 1 | 54 | | 0.663935 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 2 1 1 1 | 50 49 | 1274 | -0.048621 | | 2 2 2 2 | 3 1 1 1 | 51 49 | 1324 | -0.061220 | | 2 2 2 2 | 4 1 1 1 | 52 49 | 1375 | 0.047790 | | 3 2 3 2 | 1 1 1 1 | 54 49 | 1480 | -0.060462 | | 3 2 3 2 | 3 1 1 1 | 56 49 | 1589 | -0.046705 | | 3 2 3 2 | 1 3 1 1 | 54 51 | 1482 | -0.046705 | | 3 3 3 3 | 2 1 1 1 | 55 54 | 1539 | -0.048621 | | 3 3 3 3 | 3 1 1 1 | 56 54 | 1594 | -0.061220 | | 3 3 3 3 | 4 1 1 1 | 57 54 | 1650 | 0.047790 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9521 Printed all single excitations greater than 0.195047 Printed all double excitations greater than 0.044234 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 6202 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 0.2251492707 6.1266233093 2 0.2641953444 7.1891210229 3 0.2698900838 7.3440827636 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -106.933819182096258 @@ 1 2 -106.894773108386175 @@ 1 3 -106.889078369023778 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.1266 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3886 % Double Excitation Contribution (+/-): 0.4955 % / 1.1158 % ||T1||/||T2|| : 7.8140 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 4 | 37 | | 0.895296 | | 1 1 | 2 4 | 38 | | -0.350907 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 4 1 4 4 | 40 37 | (-) 817 | -0.032784 | | 1 1 1 1 | 8 1 4 4 | 44 37 | (-) 983 | -0.035226 | | 2 1 2 1 | 3 1 1 4 | 51 37 | (+) 1312 | -0.027462 | | 2 1 2 1 | 3 1 1 4 | 51 37 | (-) 1312 | -0.032671 | | 2 1 2 1 | 4 1 1 4 | 52 37 | (-) 1363 | 0.025533 | | 3 1 3 1 | 3 1 1 4 | 56 37 | (+) 1577 | -0.027462 | | 3 1 3 1 | 3 1 1 4 | 56 37 | (-) 1577 | -0.032671 | | 3 1 3 1 | 4 1 1 4 | 57 37 | (-) 1633 | 0.025533 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9654 Printed all single excitations greater than 0.198382 Printed all double excitations greater than 0.025388 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.1891 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6225 % Double Excitation Contribution (+/-): 0.5322 % / 0.8453 % ||T1||/||T2|| : 8.4615 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 49 | | 0.622837 | | 2 2 | 2 1 | 50 | | 0.282976 | | 3 3 | 1 1 | 54 | | 0.622837 | | 3 3 | 2 1 | 55 | | 0.282976 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 3 1 1 1 | 51 49 | (-) 1324 | -0.025154 | | 3 2 3 2 | 1 1 1 1 | 54 49 | (+) 1480 | -0.025286 | | 3 3 3 3 | 3 1 1 1 | 56 54 | (-) 1594 | -0.025154 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9685 Printed all single excitations greater than 0.198618 Printed all double excitations greater than 0.023473 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.3441 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5288 % Double Excitation Contribution (+/-): 0.3264 % / 1.1448 % ||T1||/||T2|| : 8.1836 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 49 | | 0.636967 | | 2 2 | 2 1 | 50 | | 0.270786 | | 3 3 | 1 1 | 54 | | -0.636967 | | 3 3 | 2 1 | 55 | | -0.270786 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 3 1 1 1 | 51 49 | (-) 1324 | -0.026338 | | 3 2 3 2 | 1 1 1 1 | 54 49 | (-) 1480 | -0.029796 | | 3 2 3 2 | 3 1 1 1 | 56 49 | (-) 1589 | -0.025406 | | 3 2 3 2 | 1 3 1 1 | 54 51 | (-) 1482 | -0.025406 | | 3 3 3 3 | 3 1 1 1 | 56 54 | (-) 1594 | 0.026338 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9806 Printed all single excitations greater than 0.198523 Printed all double excitations greater than 0.024259 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 2618 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 0.2122551499 5.7757564338 2 0.2900495841 7.8926506739 3 0.2986431709 8.1264940654 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -106.946713302908691 @@ 2 2 -106.868918868646247 @@ 2 3 -106.860325281868768 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.7758 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.0992 % Double Excitation Contribution : 4.9008 % ||T1||/||T2|| : 4.4051 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 21 | | 0.896515 | | 1 2 | 2 1 | 22 | | -0.331498 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 12 2 3 | 10 36 | 1200 | -0.057439 | | 2 1 1 1 | 4 12 3 3 | 14 36 | 1204 | -0.053851 | | 2 1 1 1 | 4 12 4 3 | 19 36 | 1209 | -0.052098 | | 2 1 1 1 | 5 12 4 3 | 20 36 | 1210 | -0.057289 | | 1 1 2 1 | 1 12 1 3 | 21 36 | 1211 | -0.083265 | | 1 1 2 1 | 2 12 1 3 | 22 36 | 1212 | 0.065567 | | 1 1 2 1 | 5 12 1 3 | 25 36 | 1215 | -0.045434 | | 1 1 2 1 | 6 12 1 3 | 26 36 | 1216 | -0.065418 | | 1 1 2 1 | 7 12 1 3 | 27 36 | 1217 | 0.050304 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9726 Printed all single excitations greater than 0.195038 Printed all double excitations greater than 0.044275 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.8927 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.3725 % Double Excitation Contribution : 4.6275 % ||T1||/||T2|| : 4.5398 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 4 | 16 | | 0.891178 | | 2 1 | 2 4 | 17 | | 0.374637 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 4 1 3 | 1 28 | 919 | -0.046709 | | 2 1 1 1 | 2 4 1 3 | 2 28 | 920 | -0.045585 | | 2 1 1 1 | 3 4 1 3 | 3 28 | 921 | -0.066395 | | 2 1 1 1 | 4 4 1 3 | 4 28 | 922 | 0.050817 | | 2 1 1 1 | 3 4 2 3 | 8 28 | 926 | -0.063859 | | 2 1 1 1 | 4 4 2 3 | 9 28 | 927 | 0.050129 | | 1 1 2 1 | 6 3 1 3 | 26 27 | 910 | -0.067997 | | 1 1 2 1 | 10 3 1 3 | 30 27 | 914 | -0.069114 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9807 Printed all single excitations greater than 0.195318 Printed all double excitations greater than 0.043023 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.1265 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.3797 % Double Excitation Contribution : 4.6203 % ||T1||/||T2|| : 4.5435 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 21 | | 0.294510 | | 1 2 | 2 1 | 22 | | 0.861054 | | 1 2 | 3 1 | 23 | | 0.308490 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 4 2 1 4 | 4 38 | 1262 | -0.052371 | | 2 1 1 1 | 4 2 2 4 | 9 38 | 1267 | -0.049232 | | 2 1 1 1 | 5 2 2 4 | 10 38 | 1268 | -0.049424 | | 2 1 1 1 | 1 2 3 4 | 11 38 | 1269 | -0.079480 | | 2 1 1 1 | 2 2 3 4 | 12 38 | 1270 | 0.064707 | | 2 1 1 1 | 1 2 4 4 | 16 38 | 1274 | -0.059579 | | 2 1 1 1 | 2 2 4 4 | 17 38 | 1275 | 0.049638 | | 4 1 3 1 | 2 1 1 4 | 34 37 | 1258 | -0.049083 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9746 Printed all single excitations greater than 0.195325 Printed all double excitations greater than 0.042990 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 5202 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 0.2098949173 5.7115312392 2 0.2874916480 7.8230456903 3 0.2937111406 7.9922866940 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -106.949073535451348 @@ 2 2 -106.871476804804573 @@ 2 3 -106.865257312169319 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.7115 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3966 % Double Excitation Contribution (+/-): 0.4040 % / 1.1995 % ||T1||/||T2|| : 7.8337 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 21 | | 0.898684 | | 1 2 | 2 1 | 22 | | -0.362337 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 12 2 3 | 10 36 | (-) 1200 | 0.028500 | | 2 1 1 1 | 4 12 3 3 | 14 36 | (-) 1204 | 0.027027 | | 2 1 1 1 | 5 12 4 3 | 20 36 | (-) 1210 | 0.026963 | | 1 1 2 1 | 1 12 1 3 | 21 36 | (-) 1211 | 0.040997 | | 1 1 2 1 | 2 12 1 3 | 22 36 | (-) 1212 | -0.032746 | | 1 1 2 1 | 6 12 1 3 | 26 36 | (+) 1216 | -0.027374 | | 1 1 2 1 | 6 12 1 3 | 26 36 | (-) 1216 | 0.033014 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9725 Printed all single excitations greater than 0.198390 Printed all double excitations greater than 0.025325 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.8230 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4723 % Double Excitation Contribution (+/-): 0.4128 % / 1.1149 % ||T1||/||T2|| : 8.0285 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 4 | 16 | | 0.890672 | | 2 1 | 2 4 | 17 | | 0.396624 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 4 1 3 | 3 28 | (+) 921 | -0.024983 | | 2 1 1 1 | 3 4 1 3 | 3 28 | (-) 921 | 0.032286 | | 2 1 1 1 | 4 4 1 3 | 4 28 | (-) 922 | -0.025147 | | 2 1 1 1 | 3 4 2 3 | 8 28 | (+) 926 | -0.026860 | | 2 1 1 1 | 3 4 2 3 | 8 28 | (-) 926 | 0.032102 | | 2 1 1 1 | 4 4 2 3 | 9 28 | (-) 927 | -0.025107 | | 1 1 2 1 | 6 3 1 3 | 26 27 | (-) 910 | 0.033356 | | 1 1 2 1 | 10 3 1 3 | 30 27 | (-) 914 | 0.034728 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9786 Printed all single excitations greater than 0.198466 Printed all double excitations greater than 0.024720 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.9923 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4991 % Double Excitation Contribution (+/-): 0.3717 % / 1.1292 % ||T1||/||T2|| : 8.1009 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 21 | | 0.327773 | | 1 2 | 2 1 | 22 | | 0.848697 | | 1 2 | 3 1 | 23 | | 0.323777 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 4 2 1 4 | 4 38 | (-) 1262 | 0.025913 | | 2 1 1 1 | 1 2 3 4 | 11 38 | (-) 1269 | 0.036448 | | 2 1 1 1 | 2 2 3 4 | 12 38 | (-) 1270 | -0.031372 | | 2 1 1 1 | 1 2 4 4 | 16 38 | (-) 1274 | 0.029735 | | 2 1 1 1 | 2 2 4 4 | 17 38 | (-) 1275 | -0.024622 | | 4 1 3 1 | 2 1 1 4 | 34 37 | (-) 1258 | 0.024582 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9683 Printed all single excitations greater than 0.198493 Printed all double excitations greater than 0.024503 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 2618 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 0.2122551499 5.7757564338 2 0.2900495841 7.8926506739 3 0.2986431709 8.1264940654 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -106.946713302908691 @@ 3 2 -106.868918868646247 @@ 3 3 -106.860325281868754 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.7758 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.0992 % Double Excitation Contribution : 4.9008 % ||T1||/||T2|| : 4.4051 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 23 | | 0.896515 | | 1 3 | 2 1 | 24 | | -0.331498 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 4 1 4 | 1 40 | 1327 | -0.065418 | | 3 1 1 1 | 2 4 1 4 | 2 40 | 1328 | 0.050304 | | 3 1 1 1 | 4 4 1 4 | 4 40 | 1330 | -0.052098 | | 3 1 1 1 | 5 4 1 4 | 5 40 | 1331 | -0.057289 | | 3 1 1 1 | 1 4 2 4 | 6 40 | 1332 | -0.083265 | | 3 1 1 1 | 2 4 2 4 | 7 40 | 1333 | 0.065567 | | 1 1 3 1 | 2 3 1 4 | 24 39 | 1316 | -0.057439 | | 1 1 3 1 | 6 3 1 4 | 28 39 | 1320 | -0.053851 | | 1 1 3 1 | 12 3 1 4 | 34 39 | 1326 | -0.045434 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9726 Printed all single excitations greater than 0.195038 Printed all double excitations greater than 0.044275 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.8927 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.3725 % Double Excitation Contribution : 4.6275 % ||T1||/||T2|| : 4.5398 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 4 | 16 | | 0.891178 | | 3 1 | 2 4 | 17 | | 0.374637 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 3 4 1 3 | 3 28 | 921 | -0.063859 | | 3 1 1 1 | 4 4 1 3 | 4 28 | 922 | 0.050129 | | 3 1 1 1 | 1 4 2 3 | 6 28 | 924 | -0.046709 | | 3 1 1 1 | 2 4 2 3 | 7 28 | 925 | -0.045585 | | 3 1 1 1 | 3 4 2 3 | 8 28 | 926 | -0.066395 | | 3 1 1 1 | 4 4 2 3 | 9 28 | 927 | 0.050817 | | 1 1 3 1 | 4 3 1 3 | 26 27 | 910 | -0.067997 | | 1 1 3 1 | 8 3 1 3 | 30 27 | 914 | -0.069114 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9807 Printed all single excitations greater than 0.195318 Printed all double excitations greater than 0.043023 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.1265 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.3797 % Double Excitation Contribution : 4.6203 % ||T1||/||T2|| : 4.5435 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 23 | | 0.294510 | | 1 3 | 2 1 | 24 | | 0.861054 | | 1 3 | 3 1 | 25 | | 0.308490 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 4 5 3 4 | 14 41 | 1374 | -0.049083 | | 3 1 1 1 | 3 5 4 4 | 18 41 | 1378 | -0.052371 | | 1 1 3 1 | 3 5 1 4 | 25 41 | 1385 | -0.059579 | | 1 1 3 1 | 4 5 1 4 | 26 41 | 1386 | 0.049638 | | 1 1 3 1 | 6 5 1 4 | 28 41 | 1388 | -0.049232 | | 1 1 3 1 | 7 5 1 4 | 29 41 | 1389 | -0.049424 | | 1 1 3 1 | 8 5 1 4 | 30 41 | 1390 | -0.079480 | | 1 1 3 1 | 9 5 1 4 | 31 41 | 1391 | 0.064707 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9746 Printed all single excitations greater than 0.195325 Printed all double excitations greater than 0.042990 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 5202 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 0.2098949173 5.7115312392 2 0.2874916480 7.8230456903 3 0.2937111406 7.9922866940 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -106.949073535451348 @@ 3 2 -106.871476804804573 @@ 3 3 -106.865257312169319 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.7115 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3966 % Double Excitation Contribution (+/-): 0.4040 % / 1.1995 % ||T1||/||T2|| : 7.8337 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 23 | | 0.898684 | | 1 3 | 2 1 | 24 | | -0.362337 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 4 1 4 | 1 40 | (-) 1327 | 0.033014 | | 3 1 1 1 | 5 4 1 4 | 5 40 | (-) 1331 | 0.026963 | | 3 1 1 1 | 1 4 2 4 | 6 40 | (-) 1332 | 0.040997 | | 3 1 1 1 | 2 4 2 4 | 7 40 | (-) 1333 | -0.032746 | | 1 1 3 1 | 2 3 1 4 | 24 39 | (-) 1316 | 0.028500 | | 1 1 3 1 | 6 3 1 4 | 28 39 | (-) 1320 | 0.027027 | | 3 1 2 2 | 1 10 1 1 | 9 30 | (+) 2503 | 0.027374 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9725 Printed all single excitations greater than 0.198390 Printed all double excitations greater than 0.025325 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.8230 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4723 % Double Excitation Contribution (+/-): 0.4128 % / 1.1149 % ||T1||/||T2|| : 8.0285 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 4 | 16 | | 0.890672 | | 3 1 | 2 4 | 17 | | 0.396624 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 3 4 1 3 | 3 28 | (-) 921 | 0.032102 | | 3 1 1 1 | 4 4 1 3 | 4 28 | (-) 922 | -0.025107 | | 3 1 1 1 | 3 4 2 3 | 8 28 | (+) 926 | -0.024983 | | 3 1 1 1 | 3 4 2 3 | 8 28 | (-) 926 | 0.032286 | | 3 1 1 1 | 4 4 2 3 | 9 28 | (-) 927 | -0.025147 | | 1 1 3 1 | 4 3 1 3 | 26 27 | (-) 910 | 0.033356 | | 1 1 3 1 | 8 3 1 3 | 30 27 | (-) 914 | 0.034728 | | 4 2 1 1 | 2 2 1 4 | 2 17 | (+) 2262 | 0.026860 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9786 Printed all single excitations greater than 0.198466 Printed all double excitations greater than 0.024720 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.9923 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4991 % Double Excitation Contribution (+/-): 0.3717 % / 1.1292 % ||T1||/||T2|| : 8.1009 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 23 | | 0.327773 | | 1 3 | 2 1 | 24 | | 0.848697 | | 1 3 | 3 1 | 25 | | 0.323777 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 4 5 3 4 | 14 41 | (-) 1374 | 0.024582 | | 3 1 1 1 | 3 5 4 4 | 18 41 | (-) 1378 | 0.025913 | | 1 1 3 1 | 3 5 1 4 | 25 41 | (-) 1385 | 0.029735 | | 1 1 3 1 | 4 5 1 4 | 26 41 | (-) 1386 | -0.024622 | | 1 1 3 1 | 8 5 1 4 | 30 41 | (-) 1390 | 0.036448 | | 1 1 3 1 | 9 5 1 4 | 31 41 | (-) 1391 | -0.031372 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9683 Printed all single excitations greater than 0.198493 Printed all double excitations greater than 0.024503 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 2218 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 0.2731158924 7.4318614821 2 0.2744300617 7.4676218483 3 0.3747763977 10.1981845496 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -106.885852560377785 @@ 4 2 -106.884538391059962 @@ 4 3 -106.784192055122702 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.4319 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.0057 % Double Excitation Contribution : 4.9943 % ||T1||/||T2|| : 4.3615 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 14 | | 0.632768 | | 2 3 | 2 1 | 15 | | 0.254979 | | 3 2 | 1 1 | 9 | | 0.632768 | | 3 2 | 2 1 | 10 | | 0.254979 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 10 1 4 | 1 46 | 1967 | 0.045826 | | 3 1 2 1 | 3 5 1 3 | 11 29 | 1671 | -0.058251 | | 3 1 2 1 | 4 5 1 3 | 12 29 | 1672 | 0.045826 | | 3 1 2 1 | 5 9 1 4 | 13 45 | 1961 | -0.047299 | | 2 1 3 1 | 3 5 1 3 | 16 29 | 1676 | -0.047299 | | 2 1 3 1 | 5 9 1 4 | 18 45 | 1966 | -0.058251 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9728 Printed all single excitations greater than 0.194942 Printed all double excitations greater than 0.044696 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.4676 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.2884 % Double Excitation Contribution : 4.7116 % ||T1||/||T2|| : 4.4971 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 14 | | 0.634068 | | 2 3 | 2 1 | 15 | | 0.254621 | | 3 2 | 1 1 | 9 | | -0.634066 | | 3 2 | 2 1 | 10 | | -0.254620 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 10 1 4 | 1 46 | 1967 | 0.045647 | | 3 1 2 1 | 3 5 1 3 | 11 29 | 1671 | 0.057407 | | 3 1 2 1 | 4 5 1 3 | 12 29 | 1672 | -0.045647 | | 3 1 2 1 | 5 9 1 4 | 13 45 | 1961 | -0.047076 | | 2 1 3 1 | 3 5 1 3 | 16 29 | 1676 | 0.047076 | | 2 1 3 1 | 5 9 1 4 | 18 45 | 1966 | -0.057407 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9741 Printed all single excitations greater than 0.195232 Printed all double excitations greater than 0.043412 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.1982 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.1371 % Double Excitation Contribution : 4.8629 % ||T1||/||T2|| : 4.4231 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 14 | | -0.268032 | | 2 3 | 2 1 | 15 | | 0.628808 | | 3 2 | 1 1 | 9 | | -0.268045 | | 3 2 | 2 1 | 10 | | 0.628838 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 9 1 3 | 2 33 | 1734 | -0.047750 | | 2 1 3 1 | 2 8 1 3 | 15 32 | 1729 | -0.058300 | | 2 1 3 1 | 3 8 1 3 | 16 32 | 1730 | 0.044934 | | 2 1 3 1 | 4 12 1 4 | 17 48 | 2019 | -0.047748 | | 4 2 1 2 | 2 1 2 1 | 4 49 | 2024 | -0.058297 | | 4 2 1 2 | 1 1 3 1 | 5 49 | 2025 | 0.044932 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9746 Printed all single excitations greater than 0.195076 Printed all double excitations greater than 0.044104 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 4418 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 0.2698851059 7.3439473084 2 0.2738729738 7.4524627137 3 0.3733305071 10.1588398666 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -106.889083346912898 @@ 4 2 -106.885095479024102 @@ 4 3 -106.785637945659360 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.3439 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5287 % Double Excitation Contribution (+/-): 0.3264 % / 1.1449 % ||T1||/||T2|| : 8.1834 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 14 | | 0.636965 | | 2 3 | 2 1 | 15 | | 0.270785 | | 3 2 | 1 1 | 9 | | 0.636965 | | 3 2 | 2 1 | 10 | | 0.270786 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 3 5 1 3 | 11 29 | (-) 1671 | 0.028720 | | 2 1 3 1 | 5 9 1 4 | 18 45 | (-) 1966 | 0.028720 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9797 Printed all single excitations greater than 0.198523 Printed all double excitations greater than 0.024259 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.4525 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4462 % Double Excitation Contribution (+/-): 0.3373 % / 1.2166 % ||T1||/||T2|| : 7.9597 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 14 | | -0.643733 | | 2 3 | 2 1 | 15 | | -0.259974 | | 3 2 | 1 1 | 9 | | 0.643733 | | 3 2 | 2 1 | 10 | | 0.259974 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 3 5 1 3 | 11 29 | (-) 1671 | 0.029502 | | 2 1 3 1 | 5 9 1 4 | 18 45 | (-) 1966 | -0.029502 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9827 Printed all single excitations greater than 0.198440 Printed all double excitations greater than 0.024931 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.1588 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4148 % Double Excitation Contribution (+/-): 0.3875 % / 1.1978 % ||T1||/||T2|| : 7.8793 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 14 | | -0.286824 | | 2 3 | 2 1 | 15 | | 0.631390 | | 3 2 | 1 1 | 9 | | -0.286822 | | 3 2 | 2 1 | 10 | | 0.631385 | +-----------------------------------------------------------------------------+ | 2 1 3 1 | 2 8 1 3 | 15 32 | (-) 1729 | 0.028524 | | 4 2 1 2 | 2 1 2 1 | 4 49 | (-) 2024 | 0.028525 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9816 Printed all single excitations greater than 0.198408 Printed all double excitations greater than 0.025181 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 58 Number of t2 amplitudes : 3072 Total number of amplitudes in ccsd : 3130 Iter. 1: Coupled cluster RSTAR energy : -107.1589684527832276 Iter. 1: Coupled cluster CC3 energy : -107.1632427398844527 Iter. 2: Coupled cluster CC3 energy : -107.1626778799725486 Iter. 3: Coupled cluster CC3 energy : -107.1628247122277457 Iter. 4: Coupled cluster CC3 energy : -107.1628831830998223 Iter. 5: Coupled cluster CC3 energy : -107.1628991205866015 Iter. 6: Coupled cluster CC3 energy : -107.1628981401181875 Iter. 7: Coupled cluster CC3 energy : -107.1628977750464742 Iter. 8: Coupled cluster CC3 energy : -107.1628977809091623 CC3 energy converged to within 0.10D-07 is -107.162897780909 Final 2-norm of the CC vector function: 1.11996912D-05 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -106.9442122313 Total RSTAR energy: -107.1589684528 Total CC3 energy: -107.1628977809 +--------------------------------------------+ ! 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: 3130 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= 0.292489 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2241686018 6.0999379513 2 0.2731151813 7.4318421310 3 0.2874397710 7.8216340462 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -106.938729179113054 @@ 1 2 -106.889782599644292 @@ 1 3 -106.875458009896903 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.0999 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.2013 % Double Excitation Contribution : 9.7987 % ||T1||/||T2|| : 3.0340 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 4 | 37 | | 0.874549 | | 1 1 | 2 4 | 38 | | -0.315927 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 4 1 4 4 | 40 37 | 817 | -0.114113 | | 1 1 1 1 | 8 1 4 4 | 44 37 | 983 | -0.070361 | | 2 1 2 1 | 1 1 1 4 | 49 37 | 1213 | -0.086289 | | 2 1 2 1 | 2 1 1 4 | 50 37 | 1262 | -0.085599 | | 2 1 2 1 | 3 1 1 4 | 51 37 | 1312 | -0.103442 | | 3 1 3 1 | 1 1 1 4 | 54 37 | 1468 | -0.086289 | | 3 1 3 1 | 2 1 1 4 | 55 37 | 1522 | -0.085599 | | 3 1 3 1 | 3 1 1 4 | 56 37 | 1577 | -0.103442 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9662 Printed all single excitations greater than 0.189949 Printed all double excitations greater than 0.062606 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.4318 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.8702 % Double Excitation Contribution : 8.1298 % ||T1||/||T2|| : 3.3616 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 49 | | 0.620541 | | 2 2 | 2 1 | 50 | | 0.254841 | | 3 3 | 1 1 | 54 | | -0.620541 | | 3 3 | 2 1 | 55 | | -0.254841 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 4 1 4 | 49 40 | 1216 | -0.061974 | | 3 1 3 1 | 1 4 1 4 | 54 40 | 1471 | 0.061974 | | 2 2 2 2 | 1 1 1 1 | 49 49 | 1225 | -0.059447 | | 2 2 2 2 | 2 1 1 1 | 50 49 | 1274 | -0.082782 | | 2 2 2 2 | 3 1 1 1 | 51 49 | 1324 | -0.085104 | | 3 2 3 2 | 3 1 1 1 | 56 49 | 1589 | -0.062452 | | 3 2 3 2 | 1 3 1 1 | 54 51 | 1482 | 0.062452 | | 3 3 3 3 | 1 1 1 1 | 54 54 | 1485 | 0.059447 | | 3 3 3 3 | 2 1 1 1 | 55 54 | 1539 | 0.082782 | | 3 3 3 3 | 3 1 1 1 | 56 54 | 1594 | 0.085104 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9751 Printed all single excitations greater than 0.191698 Printed all double excitations greater than 0.057026 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.8216 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.5256 % Double Excitation Contribution : 10.4744 % ||T1||/||T2|| : 2.9235 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 49 | | 0.640869 | | 3 3 | 1 1 | 54 | | 0.640869 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 2 1 1 1 | 50 49 | 1274 | -0.081637 | | 2 2 2 2 | 3 1 1 1 | 51 49 | 1324 | -0.084551 | | 3 2 3 2 | 1 1 1 1 | 54 49 | 1480 | -0.120084 | | 3 2 3 2 | 2 1 1 1 | 55 49 | 1534 | -0.074479 | | 3 2 3 2 | 3 1 1 1 | 56 49 | 1589 | -0.071953 | | 3 2 3 2 | 1 2 1 1 | 54 50 | 1481 | -0.074479 | | 3 2 3 2 | 1 3 1 1 | 54 51 | 1482 | -0.071953 | | 3 3 3 3 | 2 1 1 1 | 55 54 | 1539 | -0.081637 | | 3 3 3 3 | 3 1 1 1 | 56 54 | 1594 | -0.084551 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9407 Printed all single excitations greater than 0.189236 Printed all double excitations greater than 0.064728 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= 0.287440 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.224198 6.100746 2 0.273132 7.432304 3 0.287472 7.822503 Converged root to diff. -0.000032 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 3 -106.875426086283085 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.1007 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.2299 % Double Excitation Contribution : 9.7701 % ||T1||/||T2|| : 3.0390 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 4 | 37 | | 0.874689 | | 1 1 | 2 4 | 38 | | -0.315971 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 4 1 4 4 | 40 37 | 817 | -0.113942 | | 1 1 1 1 | 8 1 4 4 | 44 37 | 983 | -0.070378 | | 2 1 2 1 | 1 1 1 4 | 49 37 | 1213 | -0.086048 | | 2 1 2 1 | 2 1 1 4 | 50 37 | 1262 | -0.085411 | | 2 1 2 1 | 3 1 1 4 | 51 37 | 1312 | -0.103298 | | 3 1 3 1 | 1 1 1 4 | 54 37 | 1468 | -0.086048 | | 3 1 3 1 | 2 1 1 4 | 55 37 | 1522 | -0.085411 | | 3 1 3 1 | 3 1 1 4 | 56 37 | 1577 | -0.103298 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9662 Printed all single excitations greater than 0.189979 Printed all double excitations greater than 0.062514 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.4323 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.8847 % Double Excitation Contribution : 8.1153 % ||T1||/||T2|| : 3.3649 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 49 | | 0.620598 | | 2 2 | 2 1 | 50 | | 0.254850 | | 3 3 | 1 1 | 54 | | -0.620598 | | 3 3 | 2 1 | 55 | | -0.254850 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 4 1 4 | 49 40 | 1216 | -0.061893 | | 3 1 3 1 | 1 4 1 4 | 54 40 | 1471 | 0.061893 | | 2 2 2 2 | 1 1 1 1 | 49 49 | 1225 | -0.059349 | | 2 2 2 2 | 2 1 1 1 | 50 49 | 1274 | -0.082678 | | 2 2 2 2 | 3 1 1 1 | 51 49 | 1324 | -0.085046 | | 3 2 3 2 | 3 1 1 1 | 56 49 | 1589 | -0.062384 | | 3 2 3 2 | 1 3 1 1 | 54 51 | 1482 | 0.062384 | | 3 3 3 3 | 1 1 1 1 | 54 54 | 1485 | 0.059349 | | 3 3 3 3 | 2 1 1 1 | 55 54 | 1539 | 0.082678 | | 3 3 3 3 | 3 1 1 1 | 56 54 | 1594 | 0.085046 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9751 Printed all single excitations greater than 0.191713 Printed all double excitations greater than 0.056975 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.8225 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.5560 % Double Excitation Contribution : 10.4440 % ||T1||/||T2|| : 2.9283 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 49 | | 0.640979 | | 3 3 | 1 1 | 54 | | 0.640979 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 2 1 1 1 | 50 49 | 1274 | -0.081498 | | 2 2 2 2 | 3 1 1 1 | 51 49 | 1324 | -0.084467 | | 3 2 3 2 | 1 1 1 1 | 54 49 | 1480 | -0.119780 | | 3 2 3 2 | 2 1 1 1 | 55 49 | 1534 | -0.074316 | | 3 2 3 2 | 3 1 1 1 | 56 49 | 1589 | -0.071858 | | 3 2 3 2 | 1 2 1 1 | 54 50 | 1481 | -0.074316 | | 3 2 3 2 | 1 3 1 1 | 54 51 | 1482 | -0.071858 | | 3 3 3 3 | 2 1 1 1 | 55 54 | 1539 | -0.081498 | | 3 3 3 3 | 3 1 1 1 | 56 54 | 1594 | -0.084467 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9407 Printed all single excitations greater than 0.189268 Printed all double excitations greater than 0.064634 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= 0.273132 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.224291 6.103275 2 0.273157 7.432991 Converged root to diff. -0.000025 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -106.889740382601403 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.1033 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.3088 % Double Excitation Contribution : 9.6912 % ||T1||/||T2|| : 3.0526 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 4 | 37 | | 0.875066 | | 1 1 | 2 4 | 38 | | -0.316155 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 4 1 4 4 | 40 37 | 817 | -0.113472 | | 1 1 1 1 | 8 1 4 4 | 44 37 | 983 | -0.070432 | | 2 1 2 1 | 1 1 1 4 | 49 37 | 1213 | -0.085379 | | 2 1 2 1 | 2 1 1 4 | 50 37 | 1262 | -0.084874 | | 2 1 2 1 | 3 1 1 4 | 51 37 | 1312 | -0.102892 | | 3 1 3 1 | 1 1 1 4 | 54 37 | 1468 | -0.085379 | | 3 1 3 1 | 2 1 1 4 | 55 37 | 1522 | -0.084874 | | 3 1 3 1 | 3 1 1 4 | 56 37 | 1577 | -0.102892 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9663 Printed all single excitations greater than 0.190062 Printed all double excitations greater than 0.062261 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.4330 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.9261 % Double Excitation Contribution : 8.0739 % ||T1||/||T2|| : 3.3743 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 49 | | 0.620750 | | 2 2 | 2 1 | 50 | | 0.254881 | | 3 3 | 1 1 | 54 | | -0.620750 | | 3 3 | 2 1 | 55 | | -0.254881 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 4 1 4 | 49 40 | 1216 | -0.061639 | | 3 1 3 1 | 1 4 1 4 | 54 40 | 1471 | 0.061639 | | 2 2 2 2 | 1 1 1 1 | 49 49 | 1225 | -0.059076 | | 2 2 2 2 | 2 1 1 1 | 50 49 | 1274 | -0.082360 | | 2 2 2 2 | 3 1 1 1 | 51 49 | 1324 | -0.084857 | | 3 2 3 2 | 3 1 1 1 | 56 49 | 1589 | -0.062181 | | 3 2 3 2 | 1 3 1 1 | 54 51 | 1482 | 0.062181 | | 3 3 3 3 | 1 1 1 1 | 54 54 | 1485 | 0.059076 | | 3 3 3 3 | 2 1 1 1 | 55 54 | 1539 | 0.082360 | | 3 3 3 3 | 3 1 1 1 | 56 54 | 1594 | 0.084857 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9751 Printed all single excitations greater than 0.191756 Printed all double excitations greater than 0.056829 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.224291 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.224581 6.111165 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.224581 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.224581 6.111148 Converged root to diff. 0.000001 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -106.938317221144658 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.1111 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.5620 % Double Excitation Contribution : 9.4380 % ||T1||/||T2|| : 3.0976 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 4 | 37 | | 0.876064 | | 1 1 | 2 4 | 38 | | -0.317293 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 4 1 4 4 | 40 37 | 817 | -0.111923 | | 1 1 1 1 | 8 1 4 4 | 44 37 | 983 | -0.070568 | | 2 1 2 1 | 1 1 1 4 | 49 37 | 1213 | -0.083203 | | 2 1 2 1 | 2 1 1 4 | 50 37 | 1262 | -0.083131 | | 2 1 2 1 | 3 1 1 4 | 51 37 | 1312 | -0.101552 | | 3 1 3 1 | 1 1 1 4 | 54 37 | 1468 | -0.083203 | | 3 1 3 1 | 2 1 1 4 | 55 37 | 1522 | -0.083131 | | 3 1 3 1 | 3 1 1 4 | 56 37 | 1577 | -0.101552 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9664 Printed all single excitations greater than 0.190328 Printed all double excitations greater than 0.061443 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 6202 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= 0.269890 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2220865978 6.0432837415 2 0.2661796342 7.2431162942 3 0.2710111899 7.3745896131 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -106.940811183076605 @@ 1 2 -106.896718146742273 @@ 1 3 -106.891886591024686 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.0433 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.1367 % Double Excitation Contribution (+/-): 1.4673 % / 2.3960 % ||T1||/||T2|| : 4.9884 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 4 | 37 | | 0.892143 | | 1 1 | 2 4 | 38 | | -0.335480 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 4 1 4 4 | 40 37 | (-) 817 | -0.052276 | | 2 1 2 1 | 1 1 1 4 | 49 37 | (+) 1213 | -0.041461 | | 2 1 2 1 | 1 1 1 4 | 49 37 | (-) 1213 | -0.043014 | | 2 1 2 1 | 2 1 1 4 | 50 37 | (+) 1262 | -0.040873 | | 2 1 2 1 | 2 1 1 4 | 50 37 | (-) 1262 | -0.042761 | | 2 1 2 1 | 3 1 1 4 | 51 37 | (+) 1312 | -0.047204 | | 2 1 2 1 | 3 1 1 4 | 51 37 | (-) 1312 | -0.052308 | | 3 1 3 1 | 1 1 1 4 | 54 37 | (+) 1468 | -0.041461 | | 3 1 3 1 | 1 1 1 4 | 54 37 | (-) 1468 | -0.043014 | | 3 1 3 1 | 2 1 1 4 | 55 37 | (+) 1522 | -0.040873 | | 3 1 3 1 | 2 1 1 4 | 55 37 | (-) 1522 | -0.042761 | | 3 1 3 1 | 3 1 1 4 | 56 37 | (+) 1577 | -0.047204 | | 3 1 3 1 | 3 1 1 4 | 56 37 | (-) 1577 | -0.052308 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9671 Printed all single excitations greater than 0.196099 Printed all double excitations greater than 0.039311 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.2431 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.3391 % Double Excitation Contribution (+/-): 1.2760 % / 1.3849 % ||T1||/||T2|| : 6.0483 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 49 | | 0.621062 | | 2 2 | 2 1 | 50 | | 0.281890 | | 3 3 | 1 1 | 54 | | 0.621062 | | 3 3 | 2 1 | 55 | | 0.281890 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 3 1 1 1 | 51 49 | (-) 1324 | -0.034911 | | 3 2 3 2 | 1 1 1 1 | 54 49 | (+) 1480 | -0.051485 | | 3 2 3 2 | 2 1 1 1 | 55 49 | (+) 1534 | -0.035292 | | 3 2 3 2 | 3 1 1 1 | 56 49 | (+) 1589 | -0.032819 | | 3 2 3 2 | 1 2 1 1 | 54 50 | (+) 1481 | -0.035292 | | 3 2 3 2 | 1 3 1 1 | 54 51 | (+) 1482 | -0.032819 | | 3 3 3 3 | 3 1 1 1 | 56 54 | (-) 1594 | -0.034911 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9696 Printed all single excitations greater than 0.197321 Printed all double excitations greater than 0.032624 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.3746 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.1741 % Double Excitation Contribution (+/-): 0.6547 % / 2.1711 % ||T1||/||T2|| : 5.8640 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 49 | | 0.632271 | | 2 2 | 2 1 | 50 | | 0.270272 | | 3 3 | 1 1 | 54 | | -0.632271 | | 3 3 | 2 1 | 55 | | -0.270272 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 3 1 1 1 | 51 49 | (-) 1324 | -0.036451 | | 3 2 3 2 | 1 1 1 1 | 54 49 | (-) 1480 | -0.055718 | | 3 2 3 2 | 2 1 1 1 | 55 49 | (-) 1534 | -0.038216 | | 3 2 3 2 | 3 1 1 1 | 56 49 | (-) 1589 | -0.037091 | | 3 2 3 2 | 1 2 1 1 | 54 50 | (-) 1481 | -0.038216 | | 3 2 3 2 | 1 3 1 1 | 54 51 | (-) 1482 | -0.037091 | | 3 3 3 3 | 3 1 1 1 | 56 54 | (-) 1594 | 0.036451 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9783 Printed all single excitations greater than 0.197154 Printed all double excitations greater than 0.033621 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= 0.271011 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.222098 6.043596 2 0.266188 7.243352 3 0.271020 7.374824 Converged root to diff. -0.000009 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 3 -106.891877979730467 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.0436 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.1367 % Double Excitation Contribution (+/-): 1.4673 % / 2.3960 % ||T1||/||T2|| : 4.9884 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 4 | 37 | | 0.892142 | | 1 1 | 2 4 | 38 | | -0.335480 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 4 1 4 4 | 40 37 | (-) 817 | -0.052276 | | 2 1 2 1 | 1 1 1 4 | 49 37 | (+) 1213 | -0.041461 | | 2 1 2 1 | 1 1 1 4 | 49 37 | (-) 1213 | -0.043014 | | 2 1 2 1 | 2 1 1 4 | 50 37 | (+) 1262 | -0.040873 | | 2 1 2 1 | 2 1 1 4 | 50 37 | (-) 1262 | -0.042761 | | 2 1 2 1 | 3 1 1 4 | 51 37 | (+) 1312 | -0.047204 | | 2 1 2 1 | 3 1 1 4 | 51 37 | (-) 1312 | -0.052308 | | 3 1 3 1 | 1 1 1 4 | 54 37 | (+) 1468 | -0.041461 | | 3 1 3 1 | 1 1 1 4 | 54 37 | (-) 1468 | -0.043014 | | 3 1 3 1 | 2 1 1 4 | 55 37 | (+) 1522 | -0.040873 | | 3 1 3 1 | 2 1 1 4 | 55 37 | (-) 1522 | -0.042761 | | 3 1 3 1 | 3 1 1 4 | 56 37 | (+) 1577 | -0.047204 | | 3 1 3 1 | 3 1 1 4 | 56 37 | (-) 1577 | -0.052308 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9671 Printed all single excitations greater than 0.196099 Printed all double excitations greater than 0.039311 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.2434 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.3391 % Double Excitation Contribution (+/-): 1.2760 % / 1.3849 % ||T1||/||T2|| : 6.0483 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 49 | | 0.621062 | | 2 2 | 2 1 | 50 | | 0.281890 | | 3 3 | 1 1 | 54 | | 0.621062 | | 3 3 | 2 1 | 55 | | 0.281890 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 3 1 1 1 | 51 49 | (-) 1324 | -0.034911 | | 3 2 3 2 | 1 1 1 1 | 54 49 | (+) 1480 | -0.051485 | | 3 2 3 2 | 2 1 1 1 | 55 49 | (+) 1534 | -0.035292 | | 3 2 3 2 | 3 1 1 1 | 56 49 | (+) 1589 | -0.032819 | | 3 2 3 2 | 1 2 1 1 | 54 50 | (+) 1481 | -0.035292 | | 3 2 3 2 | 1 3 1 1 | 54 51 | (+) 1482 | -0.032819 | | 3 3 3 3 | 3 1 1 1 | 56 54 | (-) 1594 | -0.034911 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9696 Printed all single excitations greater than 0.197321 Printed all double excitations greater than 0.032624 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.3748 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.1741 % Double Excitation Contribution (+/-): 0.6547 % / 2.1711 % ||T1||/||T2|| : 5.8640 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 49 | | 0.632271 | | 2 2 | 2 1 | 50 | | 0.270272 | | 3 3 | 1 1 | 54 | | -0.632271 | | 3 3 | 2 1 | 55 | | -0.270272 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 3 1 1 1 | 51 49 | (-) 1324 | -0.036451 | | 3 2 3 2 | 1 1 1 1 | 54 49 | (-) 1480 | -0.055718 | | 3 2 3 2 | 2 1 1 1 | 55 49 | (-) 1534 | -0.038216 | | 3 2 3 2 | 3 1 1 1 | 56 49 | (-) 1589 | -0.037091 | | 3 2 3 2 | 1 2 1 1 | 54 50 | (-) 1481 | -0.038216 | | 3 2 3 2 | 1 3 1 1 | 54 51 | (-) 1482 | -0.037091 | | 3 3 3 3 | 3 1 1 1 | 56 54 | (-) 1594 | 0.036451 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9783 Printed all single excitations greater than 0.197154 Printed all double excitations greater than 0.033621 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= 0.266188 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.222114 6.044018 2 0.266186 7.243300 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 -106.896711400034093 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.0440 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.1458 % Double Excitation Contribution (+/-): 1.4635 % / 2.3907 % ||T1||/||T2|| : 4.9946 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 4 | 37 | | 0.892193 | | 1 1 | 2 4 | 38 | | -0.335478 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 4 1 4 4 | 40 37 | (-) 817 | -0.052207 | | 2 1 2 1 | 1 1 1 4 | 49 37 | (+) 1213 | -0.041379 | | 2 1 2 1 | 1 1 1 4 | 49 37 | (-) 1213 | -0.042930 | | 2 1 2 1 | 2 1 1 4 | 50 37 | (+) 1262 | -0.040808 | | 2 1 2 1 | 2 1 1 4 | 50 37 | (-) 1262 | -0.042695 | | 2 1 2 1 | 3 1 1 4 | 51 37 | (+) 1312 | -0.047152 | | 2 1 2 1 | 3 1 1 4 | 51 37 | (-) 1312 | -0.052254 | | 3 1 3 1 | 1 1 1 4 | 54 37 | (+) 1468 | -0.041379 | | 3 1 3 1 | 1 1 1 4 | 54 37 | (-) 1468 | -0.042930 | | 3 1 3 1 | 2 1 1 4 | 55 37 | (+) 1522 | -0.040808 | | 3 1 3 1 | 2 1 1 4 | 55 37 | (-) 1522 | -0.042695 | | 3 1 3 1 | 3 1 1 4 | 56 37 | (+) 1577 | -0.047152 | | 3 1 3 1 | 3 1 1 4 | 56 37 | (-) 1577 | -0.052254 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9671 Printed all single excitations greater than 0.196108 Printed all double excitations greater than 0.039264 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.2433 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.3433 % Double Excitation Contribution (+/-): 1.2736 % / 1.3831 % ||T1||/||T2|| : 6.0532 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 49 | | 0.621083 | | 2 2 | 2 1 | 50 | | 0.281879 | | 3 3 | 1 1 | 54 | | 0.621083 | | 3 3 | 2 1 | 55 | | 0.281879 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 3 1 1 1 | 51 49 | (-) 1324 | -0.034883 | | 3 2 3 2 | 1 1 1 1 | 54 49 | (+) 1480 | -0.051406 | | 3 2 3 2 | 2 1 1 1 | 55 49 | (+) 1534 | -0.035249 | | 3 2 3 2 | 3 1 1 1 | 56 49 | (+) 1589 | -0.032795 | | 3 2 3 2 | 1 2 1 1 | 54 50 | (+) 1481 | -0.035249 | | 3 2 3 2 | 1 3 1 1 | 54 51 | (+) 1482 | -0.032795 | | 3 3 3 3 | 3 1 1 1 | 56 54 | (-) 1594 | -0.034883 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9696 Printed all single excitations greater than 0.197325 Printed all double excitations greater than 0.032599 Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.222114 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.222320 6.049622 Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.222320 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.222322 6.049678 Converged root to diff. -0.000002 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -106.940576208789111 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.0497 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.2538 % Double Excitation Contribution (+/-): 1.4125 % / 2.3337 % ||T1||/||T2|| : 5.0689 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 4 | 37 | | 0.892470 | | 1 1 | 2 4 | 38 | | -0.336125 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 4 1 4 4 | 40 37 | (-) 817 | -0.051542 | | 2 1 2 1 | 1 1 1 4 | 49 37 | (+) 1213 | -0.040275 | | 2 1 2 1 | 1 1 1 4 | 49 37 | (-) 1213 | -0.041950 | | 2 1 2 1 | 2 1 1 4 | 50 37 | (+) 1262 | -0.039905 | | 2 1 2 1 | 2 1 1 4 | 50 37 | (-) 1262 | -0.041903 | | 2 1 2 1 | 3 1 1 4 | 51 37 | (+) 1312 | -0.046480 | | 2 1 2 1 | 3 1 1 4 | 51 37 | (-) 1312 | -0.051623 | | 3 1 3 1 | 1 1 1 4 | 54 37 | (+) 1468 | -0.040275 | | 3 1 3 1 | 1 1 1 4 | 54 37 | (-) 1468 | -0.041950 | | 3 1 3 1 | 2 1 1 4 | 55 37 | (+) 1522 | -0.039905 | | 3 1 3 1 | 2 1 1 4 | 55 37 | (-) 1522 | -0.041903 | | 3 1 3 1 | 3 1 1 4 | 56 37 | (+) 1577 | -0.046480 | | 3 1 3 1 | 3 1 1 4 | 56 37 | (-) 1577 | -0.051623 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9671 Printed all single excitations greater than 0.196218 Printed all double excitations greater than 0.038710 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 2618 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= 0.298643 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2098081324 5.7091697005 2 0.2886200741 7.8537517275 3 0.2996315131 8.1533882253 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -106.953089648532000 @@ 2 2 -106.874277706792824 @@ 2 3 -106.863266267776169 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.7092 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.2989 % Double Excitation Contribution : 9.7011 % ||T1||/||T2|| : 3.0509 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 21 | | 0.874481 | | 1 2 | 2 1 | 22 | | -0.317277 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 12 2 3 | 10 36 | 1200 | -0.095476 | | 2 1 1 1 | 4 12 4 3 | 19 36 | 1209 | -0.090086 | | 2 1 1 1 | 5 12 4 3 | 20 36 | 1210 | -0.092360 | | 1 1 2 1 | 1 12 1 3 | 21 36 | 1211 | -0.116676 | | 1 1 2 1 | 2 12 1 3 | 22 36 | 1212 | 0.064489 | | 1 1 2 1 | 4 12 1 3 | 24 36 | 1214 | -0.084091 | | 1 1 2 1 | 5 12 1 3 | 25 36 | 1215 | -0.084261 | | 1 1 2 1 | 6 12 1 3 | 26 36 | 1216 | -0.101090 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9661 Printed all single excitations greater than 0.190051 Printed all double excitations greater than 0.062293 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.8538 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.0752 % Double Excitation Contribution : 8.9248 % ||T1||/||T2|| : 3.1945 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 4 | 16 | | 0.868721 | | 2 1 | 2 4 | 17 | | 0.371671 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 4 1 3 | 1 28 | 919 | -0.084094 | | 2 1 1 1 | 2 4 1 3 | 2 28 | 920 | -0.080218 | | 2 1 1 1 | 3 4 1 3 | 3 28 | 921 | -0.098884 | | 2 1 1 1 | 1 4 2 3 | 6 28 | 924 | -0.080131 | | 2 1 1 1 | 2 4 2 3 | 7 28 | 925 | -0.077904 | | 2 1 1 1 | 3 4 2 3 | 8 28 | 926 | -0.096815 | | 1 1 2 1 | 6 3 1 3 | 26 27 | 910 | -0.101638 | | 1 1 2 1 | 10 3 1 3 | 30 27 | 914 | -0.069198 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9763 Printed all single excitations greater than 0.190867 Printed all double excitations greater than 0.059749 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.1534 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.4374 % Double Excitation Contribution : 8.5626 % ||T1||/||T2|| : 3.2678 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 21 | | 0.279224 | | 1 2 | 2 1 | 22 | | 0.846036 | | 1 2 | 3 1 | 23 | | 0.299017 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 4 2 2 4 | 9 38 | 1267 | -0.082293 | | 2 1 1 1 | 5 2 2 4 | 10 38 | 1268 | -0.079136 | | 2 1 1 1 | 1 2 3 4 | 11 38 | 1269 | -0.107247 | | 2 1 1 1 | 2 2 3 4 | 12 38 | 1270 | 0.064173 | | 2 1 1 1 | 4 2 3 4 | 14 38 | 1272 | -0.073349 | | 2 1 1 1 | 5 2 3 4 | 15 38 | 1273 | -0.069730 | | 2 1 1 1 | 1 2 4 4 | 16 38 | 1274 | -0.087998 | | 4 1 3 1 | 2 1 1 4 | 34 37 | 1258 | -0.078577 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9675 Printed all single excitations greater than 0.191246 Printed all double excitations greater than 0.058524 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= 0.299632 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.209804 5.709069 2 0.288618 7.853698 3 0.299631 8.153362 Converged root to diff. 0.000001 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 3 -106.863267247702126 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.7091 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.2988 % Double Excitation Contribution : 9.7012 % ||T1||/||T2|| : 3.0509 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 21 | | 0.874484 | | 1 2 | 2 1 | 22 | | -0.317270 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 12 2 3 | 10 36 | 1200 | -0.095476 | | 2 1 1 1 | 4 12 4 3 | 19 36 | 1209 | -0.090087 | | 2 1 1 1 | 5 12 4 3 | 20 36 | 1210 | -0.092360 | | 1 1 2 1 | 1 12 1 3 | 21 36 | 1211 | -0.116676 | | 1 1 2 1 | 2 12 1 3 | 22 36 | 1212 | 0.064489 | | 1 1 2 1 | 4 12 1 3 | 24 36 | 1214 | -0.084091 | | 1 1 2 1 | 5 12 1 3 | 25 36 | 1215 | -0.084261 | | 1 1 2 1 | 6 12 1 3 | 26 36 | 1216 | -0.101091 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9661 Printed all single excitations greater than 0.190051 Printed all double excitations greater than 0.062293 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.8537 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.0752 % Double Excitation Contribution : 8.9248 % ||T1||/||T2|| : 3.1945 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 4 | 16 | | 0.868721 | | 2 1 | 2 4 | 17 | | 0.371671 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 4 1 3 | 1 28 | 919 | -0.084094 | | 2 1 1 1 | 2 4 1 3 | 2 28 | 920 | -0.080218 | | 2 1 1 1 | 3 4 1 3 | 3 28 | 921 | -0.098884 | | 2 1 1 1 | 1 4 2 3 | 6 28 | 924 | -0.080131 | | 2 1 1 1 | 2 4 2 3 | 7 28 | 925 | -0.077904 | | 2 1 1 1 | 3 4 2 3 | 8 28 | 926 | -0.096815 | | 1 1 2 1 | 6 3 1 3 | 26 27 | 910 | -0.101638 | | 1 1 2 1 | 10 3 1 3 | 30 27 | 914 | -0.069198 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9763 Printed all single excitations greater than 0.190867 Printed all double excitations greater than 0.059749 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.1534 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.4374 % Double Excitation Contribution : 8.5626 % ||T1||/||T2|| : 3.2678 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 21 | | 0.279218 | | 1 2 | 2 1 | 22 | | 0.846038 | | 1 2 | 3 1 | 23 | | 0.299017 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 4 2 2 4 | 9 38 | 1267 | -0.082293 | | 2 1 1 1 | 5 2 2 4 | 10 38 | 1268 | -0.079136 | | 2 1 1 1 | 1 2 3 4 | 11 38 | 1269 | -0.107247 | | 2 1 1 1 | 2 2 3 4 | 12 38 | 1270 | 0.064173 | | 2 1 1 1 | 4 2 3 4 | 14 38 | 1272 | -0.073349 | | 2 1 1 1 | 5 2 3 4 | 15 38 | 1273 | -0.069730 | | 2 1 1 1 | 1 2 4 4 | 16 38 | 1274 | -0.087998 | | 4 1 3 1 | 2 1 1 4 | 34 37 | 1258 | -0.078577 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9675 Printed all single excitations greater than 0.191246 Printed all double excitations greater than 0.058524 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= 0.288618 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.209853 5.710388 2 0.288652 7.854617 Converged root to diff. -0.000034 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -106.874245901033532 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.7104 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.3464 % Double Excitation Contribution : 9.6536 % ||T1||/||T2|| : 3.0592 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 21 | | 0.874720 | | 1 2 | 2 1 | 22 | | -0.317352 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 12 2 3 | 10 36 | 1200 | -0.095166 | | 2 1 1 1 | 4 12 4 3 | 19 36 | 1209 | -0.089738 | | 2 1 1 1 | 5 12 4 3 | 20 36 | 1210 | -0.092074 | | 1 1 2 1 | 1 12 1 3 | 21 36 | 1211 | -0.116445 | | 1 1 2 1 | 2 12 1 3 | 22 36 | 1212 | 0.064522 | | 1 1 2 1 | 4 12 1 3 | 24 36 | 1214 | -0.083670 | | 1 1 2 1 | 5 12 1 3 | 25 36 | 1215 | -0.083923 | | 1 1 2 1 | 6 12 1 3 | 26 36 | 1216 | -0.100837 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9661 Printed all single excitations greater than 0.190101 Printed all double excitations greater than 0.062140 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.8546 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.1154 % Double Excitation Contribution : 8.8846 % ||T1||/||T2|| : 3.2024 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 4 | 16 | | 0.868954 | | 2 1 | 2 4 | 17 | | 0.371663 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 4 1 3 | 1 28 | 919 | -0.083759 | | 2 1 1 1 | 2 4 1 3 | 2 28 | 920 | -0.079931 | | 2 1 1 1 | 3 4 1 3 | 3 28 | 921 | -0.098666 | | 2 1 1 1 | 1 4 2 3 | 6 28 | 924 | -0.079764 | | 2 1 1 1 | 2 4 2 3 | 7 28 | 925 | -0.077606 | | 2 1 1 1 | 3 4 2 3 | 8 28 | 926 | -0.096594 | | 1 1 2 1 | 6 3 1 3 | 26 27 | 910 | -0.101393 | | 1 1 2 1 | 10 3 1 3 | 30 27 | 914 | -0.069217 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9763 Printed all single excitations greater than 0.190909 Printed all double excitations greater than 0.059614 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.209853 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.210191 5.719589 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.210191 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.210190 5.719565 Converged root to diff. 0.000001 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 1 -106.952707624828889 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.7196 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.6900 % Double Excitation Contribution : 9.3100 % ||T1||/||T2|| : 3.1211 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 21 | | 0.876278 | | 1 2 | 2 1 | 22 | | -0.318351 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 12 2 3 | 10 36 | 1200 | -0.092910 | | 2 1 1 1 | 4 12 4 3 | 19 36 | 1209 | -0.087197 | | 2 1 1 1 | 5 12 4 3 | 20 36 | 1210 | -0.090006 | | 1 1 2 1 | 1 12 1 3 | 21 36 | 1211 | -0.114774 | | 1 1 2 1 | 2 12 1 3 | 22 36 | 1212 | 0.064722 | | 1 1 2 1 | 4 12 1 3 | 24 36 | 1214 | -0.080546 | | 1 1 2 1 | 5 12 1 3 | 25 36 | 1215 | -0.081395 | | 1 1 2 1 | 6 12 1 3 | 26 36 | 1216 | -0.098898 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9663 Printed all single excitations greater than 0.190463 Printed all double excitations greater than 0.061025 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 5202 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= 0.293711 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2084635759 5.6725824588 2 0.2869540864 7.8084178969 3 0.2952616136 8.0344772106 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -106.954434204963405 @@ 2 2 -106.875943694462748 @@ 2 3 -106.867636167290414 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.6726 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.4817 % Double Excitation Contribution (+/-): 1.0357 % / 2.4825 % ||T1||/||T2|| : 5.2367 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 21 | | 0.894167 | | 1 2 | 2 1 | 22 | | -0.347309 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 12 2 3 | 10 36 | (-) 1200 | 0.048384 | | 2 1 1 1 | 4 12 4 3 | 19 36 | (-) 1209 | 0.044609 | | 2 1 1 1 | 5 12 4 3 | 20 36 | (-) 1210 | 0.045769 | | 2 1 1 1 | 1 5 3 4 | 11 41 | (+) 1371 | 0.042862 | | 1 1 2 1 | 1 12 1 3 | 21 36 | (-) 1211 | 0.058745 | | 1 1 2 1 | 4 12 1 3 | 24 36 | (+) 1214 | -0.040123 | | 1 1 2 1 | 4 12 1 3 | 24 36 | (-) 1214 | 0.042967 | | 1 1 2 1 | 5 12 1 3 | 25 36 | (+) 1215 | -0.039665 | | 1 1 2 1 | 5 12 1 3 | 25 36 | (-) 1215 | 0.043103 | | 1 1 2 1 | 6 12 1 3 | 26 36 | (+) 1216 | -0.046121 | | 1 1 2 1 | 6 12 1 3 | 26 36 | (-) 1216 | 0.051646 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9714 Printed all single excitations greater than 0.196450 Printed all double excitations greater than 0.037514 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.8084 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.7663 % Double Excitation Contribution (+/-): 0.9992 % / 2.2345 % ||T1||/||T2|| : 5.4703 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 4 | 16 | | 0.884972 | | 2 1 | 2 4 | 17 | | 0.395608 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 4 1 3 | 1 28 | (-) 919 | 0.038766 | | 2 1 1 1 | 2 4 1 3 | 2 28 | (-) 920 | 0.038693 | | 2 1 1 1 | 3 4 1 3 | 3 28 | (+) 921 | -0.041305 | | 2 1 1 1 | 3 4 1 3 | 3 28 | (-) 921 | 0.049243 | | 2 1 1 1 | 1 4 2 3 | 6 28 | (+) 924 | -0.038535 | | 2 1 1 1 | 1 4 2 3 | 6 28 | (-) 924 | 0.040630 | | 2 1 1 1 | 2 4 2 3 | 7 28 | (+) 925 | -0.037382 | | 2 1 1 1 | 2 4 2 3 | 7 28 | (-) 925 | 0.039532 | | 2 1 1 1 | 3 4 2 3 | 8 28 | (+) 926 | -0.044116 | | 2 1 1 1 | 3 4 2 3 | 8 28 | (-) 926 | 0.049231 | | 1 1 2 1 | 6 3 1 3 | 26 27 | (-) 910 | 0.051303 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9797 Printed all single excitations greater than 0.196740 Printed all double excitations greater than 0.035965 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.0345 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9673 % Double Excitation Contribution (+/-): 0.8765 % / 2.1562 % ||T1||/||T2|| : 5.6545 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 21 | | 0.308484 | | 1 2 | 2 1 | 22 | | 0.849750 | | 1 2 | 3 1 | 23 | | 0.317797 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 4 2 2 4 | 9 38 | (-) 1267 | 0.038451 | | 2 1 1 1 | 5 2 2 4 | 10 38 | (-) 1268 | 0.038917 | | 2 1 1 1 | 1 2 3 4 | 11 38 | (-) 1269 | 0.050560 | | 2 1 1 1 | 4 2 3 4 | 14 38 | (-) 1272 | 0.036938 | | 2 1 1 1 | 1 2 4 4 | 16 38 | (+) 1274 | -0.036966 | | 2 1 1 1 | 1 2 4 4 | 16 38 | (-) 1274 | 0.044442 | | 2 1 1 1 | 2 5 3 4 | 12 41 | (+) 1372 | 0.035321 | | 4 1 3 1 | 2 1 1 4 | 34 37 | (-) 1258 | 0.039743 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9650 Printed all single excitations greater than 0.196944 Printed all double excitations greater than 0.034829 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= 0.295262 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.208478 5.672974 2 0.286948 7.808248 3 0.295275 8.034836 Converged root to diff. -0.000013 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 3 -106.867622995329640 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.6730 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.4817 % Double Excitation Contribution (+/-): 1.0357 % / 2.4825 % ||T1||/||T2|| : 5.2367 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 21 | | 0.894165 | | 1 2 | 2 1 | 22 | | -0.347315 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 12 2 3 | 10 36 | (-) 1200 | 0.048384 | | 2 1 1 1 | 4 12 4 3 | 19 36 | (-) 1209 | 0.044609 | | 2 1 1 1 | 5 12 4 3 | 20 36 | (-) 1210 | 0.045769 | | 2 1 1 1 | 1 5 3 4 | 11 41 | (+) 1371 | 0.042862 | | 1 1 2 1 | 1 12 1 3 | 21 36 | (-) 1211 | 0.058745 | | 1 1 2 1 | 4 12 1 3 | 24 36 | (+) 1214 | -0.040122 | | 1 1 2 1 | 4 12 1 3 | 24 36 | (-) 1214 | 0.042967 | | 1 1 2 1 | 5 12 1 3 | 25 36 | (+) 1215 | -0.039665 | | 1 1 2 1 | 5 12 1 3 | 25 36 | (-) 1215 | 0.043103 | | 1 1 2 1 | 6 12 1 3 | 26 36 | (+) 1216 | -0.046121 | | 1 1 2 1 | 6 12 1 3 | 26 36 | (-) 1216 | 0.051646 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9714 Printed all single excitations greater than 0.196450 Printed all double excitations greater than 0.037514 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.8082 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.7638 % Double Excitation Contribution (+/-): 1.0000 % / 2.2361 % ||T1||/||T2|| : 5.4682 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 4 | 16 | | 0.884970 | | 2 1 | 2 4 | 17 | | 0.395600 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 4 1 3 | 1 28 | (-) 919 | 0.038795 | | 2 1 1 1 | 2 4 1 3 | 2 28 | (-) 920 | 0.038719 | | 2 1 1 1 | 3 4 1 3 | 3 28 | (+) 921 | -0.041324 | | 2 1 1 1 | 3 4 1 3 | 3 28 | (-) 921 | 0.049263 | | 2 1 1 1 | 1 4 2 3 | 6 28 | (+) 924 | -0.038563 | | 2 1 1 1 | 1 4 2 3 | 6 28 | (-) 924 | 0.040656 | | 2 1 1 1 | 2 4 2 3 | 7 28 | (+) 925 | -0.037402 | | 2 1 1 1 | 2 4 2 3 | 7 28 | (-) 925 | 0.039554 | | 2 1 1 1 | 3 4 2 3 | 8 28 | (+) 926 | -0.044134 | | 2 1 1 1 | 3 4 2 3 | 8 28 | (-) 926 | 0.049248 | | 1 1 2 1 | 6 3 1 3 | 26 27 | (-) 910 | 0.051321 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9798 Printed all single excitations greater than 0.196737 Printed all double excitations greater than 0.035979 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.0348 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9673 % Double Excitation Contribution (+/-): 0.8765 % / 2.1562 % ||T1||/||T2|| : 5.6545 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 21 | | 0.308496 | | 1 2 | 2 1 | 22 | | 0.849749 | | 1 2 | 3 1 | 23 | | 0.317799 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 4 2 2 4 | 9 38 | (-) 1267 | 0.038451 | | 2 1 1 1 | 5 2 2 4 | 10 38 | (-) 1268 | 0.038917 | | 2 1 1 1 | 1 2 3 4 | 11 38 | (-) 1269 | 0.050560 | | 2 1 1 1 | 4 2 3 4 | 14 38 | (-) 1272 | 0.036938 | | 2 1 1 1 | 1 2 4 4 | 16 38 | (+) 1274 | -0.036966 | | 2 1 1 1 | 1 2 4 4 | 16 38 | (-) 1274 | 0.044442 | | 2 1 1 1 | 2 5 3 4 | 12 41 | (+) 1372 | 0.035321 | | 4 1 3 1 | 2 1 1 4 | 34 37 | (-) 1258 | 0.039743 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9651 Printed all single excitations greater than 0.196944 Printed all double excitations greater than 0.034829 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= 0.286948 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.208489 5.673275 2 0.286972 7.808893 Converged root to diff. -0.000024 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -106.875926231769384 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.6733 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.4956 % Double Excitation Contribution (+/-): 1.0308 % / 2.4736 % ||T1||/||T2|| : 5.2475 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 21 | | 0.894229 | | 1 2 | 2 1 | 22 | | -0.347344 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 12 2 3 | 10 36 | (-) 1200 | 0.048273 | | 2 1 1 1 | 4 12 4 3 | 19 36 | (-) 1209 | 0.044480 | | 2 1 1 1 | 5 12 4 3 | 20 36 | (-) 1210 | 0.045660 | | 2 1 1 1 | 1 5 3 4 | 11 41 | (+) 1371 | 0.042747 | | 1 1 2 1 | 1 12 1 3 | 21 36 | (-) 1211 | 0.058662 | | 1 1 2 1 | 4 12 1 3 | 24 36 | (+) 1214 | -0.039959 | | 1 1 2 1 | 4 12 1 3 | 24 36 | (-) 1214 | 0.042818 | | 1 1 2 1 | 5 12 1 3 | 25 36 | (+) 1215 | -0.039533 | | 1 1 2 1 | 5 12 1 3 | 25 36 | (-) 1215 | 0.042982 | | 1 1 2 1 | 6 12 1 3 | 26 36 | (+) 1216 | -0.046024 | | 1 1 2 1 | 6 12 1 3 | 26 36 | (-) 1216 | 0.051554 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9714 Printed all single excitations greater than 0.196464 Printed all double excitations greater than 0.037440 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.8089 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.7778 % Double Excitation Contribution (+/-): 0.9951 % / 2.2271 % ||T1||/||T2|| : 5.4804 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 4 | 16 | | 0.885056 | | 2 1 | 2 4 | 17 | | 0.395584 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 4 1 3 | 1 28 | (-) 919 | 0.038638 | | 2 1 1 1 | 2 4 1 3 | 2 28 | (-) 920 | 0.038597 | | 2 1 1 1 | 3 4 1 3 | 3 28 | (+) 921 | -0.041224 | | 2 1 1 1 | 3 4 1 3 | 3 28 | (-) 921 | 0.049170 | | 2 1 1 1 | 1 4 2 3 | 6 28 | (+) 924 | -0.038398 | | 2 1 1 1 | 1 4 2 3 | 6 28 | (-) 924 | 0.040500 | | 2 1 1 1 | 2 4 2 3 | 7 28 | (+) 925 | -0.037268 | | 2 1 1 1 | 2 4 2 3 | 7 28 | (-) 925 | 0.039428 | | 2 1 1 1 | 3 4 2 3 | 8 28 | (+) 926 | -0.044034 | | 2 1 1 1 | 3 4 2 3 | 8 28 | (-) 926 | 0.049151 | | 1 1 2 1 | 6 3 1 3 | 26 27 | (-) 910 | 0.051206 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9798 Printed all single excitations greater than 0.196751 Printed all double excitations greater than 0.035901 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.208489 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.208772 5.680965 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.208772 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.208774 5.681032 Converged root to diff. -0.000002 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 1 -106.954123687182800 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.6810 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.6444 % Double Excitation Contribution (+/-): 0.9779 % / 2.3777 % ||T1||/||T2|| : 5.3667 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 21 | | 0.894654 | | 1 2 | 2 1 | 22 | | -0.348267 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 12 2 3 | 10 36 | (-) 1200 | 0.047053 | | 2 1 1 1 | 4 12 4 3 | 19 36 | (-) 1209 | 0.043072 | | 2 1 1 1 | 5 12 4 3 | 20 36 | (-) 1210 | 0.044485 | | 2 1 1 1 | 1 5 3 4 | 11 41 | (+) 1371 | 0.041536 | | 1 1 2 1 | 1 12 1 3 | 21 36 | (-) 1211 | 0.057735 | | 1 1 2 1 | 4 12 1 3 | 24 36 | (+) 1214 | -0.038174 | | 1 1 2 1 | 4 12 1 3 | 24 36 | (-) 1214 | 0.041228 | | 1 1 2 1 | 5 12 1 3 | 25 36 | (+) 1215 | -0.038079 | | 1 1 2 1 | 5 12 1 3 | 25 36 | (-) 1215 | 0.041687 | | 1 1 2 1 | 6 12 1 3 | 26 36 | (+) 1216 | -0.044929 | | 1 1 2 1 | 6 12 1 3 | 26 36 | (-) 1216 | 0.050530 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9715 Printed all single excitations greater than 0.196616 Printed all double excitations greater than 0.036637 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 2618 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= 0.298643 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2098081324 5.7091697005 2 0.2886200741 7.8537517275 3 0.2996315131 8.1533882253 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -106.953089648532000 @@ 3 2 -106.874277706792824 @@ 3 3 -106.863266267776183 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.7092 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.2989 % Double Excitation Contribution : 9.7011 % ||T1||/||T2|| : 3.0509 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 23 | | 0.874481 | | 1 3 | 2 1 | 24 | | -0.317277 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 4 1 4 | 1 40 | 1327 | -0.101090 | | 3 1 1 1 | 4 4 1 4 | 4 40 | 1330 | -0.090086 | | 3 1 1 1 | 5 4 1 4 | 5 40 | 1331 | -0.092360 | | 3 1 1 1 | 1 4 2 4 | 6 40 | 1332 | -0.116676 | | 3 1 1 1 | 2 4 2 4 | 7 40 | 1333 | 0.064489 | | 1 1 3 1 | 2 3 1 4 | 24 39 | 1316 | -0.095476 | | 1 1 3 1 | 11 3 1 4 | 33 39 | 1325 | -0.084091 | | 1 1 3 1 | 12 3 1 4 | 34 39 | 1326 | -0.084261 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9661 Printed all single excitations greater than 0.190051 Printed all double excitations greater than 0.062293 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.8538 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.0752 % Double Excitation Contribution : 8.9248 % ||T1||/||T2|| : 3.1945 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 4 | 16 | | 0.868721 | | 3 1 | 2 4 | 17 | | 0.371671 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 4 1 3 | 1 28 | 919 | -0.080131 | | 3 1 1 1 | 2 4 1 3 | 2 28 | 920 | -0.077904 | | 3 1 1 1 | 3 4 1 3 | 3 28 | 921 | -0.096815 | | 3 1 1 1 | 1 4 2 3 | 6 28 | 924 | -0.084094 | | 3 1 1 1 | 2 4 2 3 | 7 28 | 925 | -0.080218 | | 3 1 1 1 | 3 4 2 3 | 8 28 | 926 | -0.098884 | | 1 1 3 1 | 4 3 1 3 | 26 27 | 910 | -0.101638 | | 1 1 3 1 | 8 3 1 3 | 30 27 | 914 | -0.069198 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9763 Printed all single excitations greater than 0.190867 Printed all double excitations greater than 0.059749 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.1534 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.4374 % Double Excitation Contribution : 8.5626 % ||T1||/||T2|| : 3.2678 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 23 | | 0.279224 | | 1 3 | 2 1 | 24 | | 0.846036 | | 1 3 | 3 1 | 25 | | 0.299017 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 4 5 3 4 | 14 41 | 1374 | -0.078577 | | 1 1 3 1 | 1 5 1 4 | 23 41 | 1383 | -0.073349 | | 1 1 3 1 | 2 5 1 4 | 24 41 | 1384 | -0.069730 | | 1 1 3 1 | 3 5 1 4 | 25 41 | 1385 | -0.087998 | | 1 1 3 1 | 6 5 1 4 | 28 41 | 1388 | -0.082293 | | 1 1 3 1 | 7 5 1 4 | 29 41 | 1389 | -0.079136 | | 1 1 3 1 | 8 5 1 4 | 30 41 | 1390 | -0.107247 | | 1 1 3 1 | 9 5 1 4 | 31 41 | 1391 | 0.064173 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9675 Printed all single excitations greater than 0.191246 Printed all double excitations greater than 0.058524 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= 0.299632 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.209804 5.709069 2 0.288618 7.853698 3 0.299631 8.153362 Converged root to diff. 0.000001 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 3 -106.863267247702140 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.7091 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.2988 % Double Excitation Contribution : 9.7012 % ||T1||/||T2|| : 3.0509 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 23 | | 0.874484 | | 1 3 | 2 1 | 24 | | -0.317270 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 4 1 4 | 1 40 | 1327 | -0.101091 | | 3 1 1 1 | 4 4 1 4 | 4 40 | 1330 | -0.090087 | | 3 1 1 1 | 5 4 1 4 | 5 40 | 1331 | -0.092360 | | 3 1 1 1 | 1 4 2 4 | 6 40 | 1332 | -0.116676 | | 3 1 1 1 | 2 4 2 4 | 7 40 | 1333 | 0.064489 | | 1 1 3 1 | 2 3 1 4 | 24 39 | 1316 | -0.095476 | | 1 1 3 1 | 11 3 1 4 | 33 39 | 1325 | -0.084091 | | 1 1 3 1 | 12 3 1 4 | 34 39 | 1326 | -0.084261 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9661 Printed all single excitations greater than 0.190051 Printed all double excitations greater than 0.062293 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.8537 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.0752 % Double Excitation Contribution : 8.9248 % ||T1||/||T2|| : 3.1945 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 4 | 16 | | 0.868721 | | 3 1 | 2 4 | 17 | | 0.371671 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 4 1 3 | 1 28 | 919 | -0.080131 | | 3 1 1 1 | 2 4 1 3 | 2 28 | 920 | -0.077904 | | 3 1 1 1 | 3 4 1 3 | 3 28 | 921 | -0.096815 | | 3 1 1 1 | 1 4 2 3 | 6 28 | 924 | -0.084094 | | 3 1 1 1 | 2 4 2 3 | 7 28 | 925 | -0.080218 | | 3 1 1 1 | 3 4 2 3 | 8 28 | 926 | -0.098884 | | 1 1 3 1 | 4 3 1 3 | 26 27 | 910 | -0.101638 | | 1 1 3 1 | 8 3 1 3 | 30 27 | 914 | -0.069198 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9763 Printed all single excitations greater than 0.190867 Printed all double excitations greater than 0.059749 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.1534 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.4374 % Double Excitation Contribution : 8.5626 % ||T1||/||T2|| : 3.2678 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 23 | | 0.279218 | | 1 3 | 2 1 | 24 | | 0.846038 | | 1 3 | 3 1 | 25 | | 0.299017 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 4 5 3 4 | 14 41 | 1374 | -0.078577 | | 1 1 3 1 | 1 5 1 4 | 23 41 | 1383 | -0.073349 | | 1 1 3 1 | 2 5 1 4 | 24 41 | 1384 | -0.069730 | | 1 1 3 1 | 3 5 1 4 | 25 41 | 1385 | -0.087998 | | 1 1 3 1 | 6 5 1 4 | 28 41 | 1388 | -0.082293 | | 1 1 3 1 | 7 5 1 4 | 29 41 | 1389 | -0.079136 | | 1 1 3 1 | 8 5 1 4 | 30 41 | 1390 | -0.107247 | | 1 1 3 1 | 9 5 1 4 | 31 41 | 1391 | 0.064173 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9675 Printed all single excitations greater than 0.191246 Printed all double excitations greater than 0.058524 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= 0.288618 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.209853 5.710388 2 0.288652 7.854617 Converged root to diff. -0.000034 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -106.874245901033532 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.7104 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.3464 % Double Excitation Contribution : 9.6536 % ||T1||/||T2|| : 3.0592 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 23 | | 0.874720 | | 1 3 | 2 1 | 24 | | -0.317352 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 4 1 4 | 1 40 | 1327 | -0.100837 | | 3 1 1 1 | 4 4 1 4 | 4 40 | 1330 | -0.089738 | | 3 1 1 1 | 5 4 1 4 | 5 40 | 1331 | -0.092074 | | 3 1 1 1 | 1 4 2 4 | 6 40 | 1332 | -0.116445 | | 3 1 1 1 | 2 4 2 4 | 7 40 | 1333 | 0.064522 | | 1 1 3 1 | 2 3 1 4 | 24 39 | 1316 | -0.095166 | | 1 1 3 1 | 11 3 1 4 | 33 39 | 1325 | -0.083670 | | 1 1 3 1 | 12 3 1 4 | 34 39 | 1326 | -0.083923 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9661 Printed all single excitations greater than 0.190101 Printed all double excitations greater than 0.062140 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.8546 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.1154 % Double Excitation Contribution : 8.8846 % ||T1||/||T2|| : 3.2024 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 4 | 16 | | 0.868954 | | 3 1 | 2 4 | 17 | | 0.371663 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 4 1 3 | 1 28 | 919 | -0.079764 | | 3 1 1 1 | 2 4 1 3 | 2 28 | 920 | -0.077606 | | 3 1 1 1 | 3 4 1 3 | 3 28 | 921 | -0.096594 | | 3 1 1 1 | 1 4 2 3 | 6 28 | 924 | -0.083759 | | 3 1 1 1 | 2 4 2 3 | 7 28 | 925 | -0.079931 | | 3 1 1 1 | 3 4 2 3 | 8 28 | 926 | -0.098666 | | 1 1 3 1 | 4 3 1 3 | 26 27 | 910 | -0.101393 | | 1 1 3 1 | 8 3 1 3 | 30 27 | 914 | -0.069217 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9763 Printed all single excitations greater than 0.190909 Printed all double excitations greater than 0.059614 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.209853 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.210191 5.719589 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.210191 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.210190 5.719565 Converged root to diff. 0.000001 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 1 -106.952707624828903 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.7196 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.6900 % Double Excitation Contribution : 9.3100 % ||T1||/||T2|| : 3.1211 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 23 | | 0.876278 | | 1 3 | 2 1 | 24 | | -0.318351 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 4 1 4 | 1 40 | 1327 | -0.098898 | | 3 1 1 1 | 4 4 1 4 | 4 40 | 1330 | -0.087197 | | 3 1 1 1 | 5 4 1 4 | 5 40 | 1331 | -0.090006 | | 3 1 1 1 | 1 4 2 4 | 6 40 | 1332 | -0.114774 | | 3 1 1 1 | 2 4 2 4 | 7 40 | 1333 | 0.064722 | | 1 1 3 1 | 2 3 1 4 | 24 39 | 1316 | -0.092910 | | 1 1 3 1 | 11 3 1 4 | 33 39 | 1325 | -0.080546 | | 1 1 3 1 | 12 3 1 4 | 34 39 | 1326 | -0.081395 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9663 Printed all single excitations greater than 0.190463 Printed all double excitations greater than 0.061025 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 5202 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= 0.293711 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2084635759 5.6725824588 2 0.2869540864 7.8084178969 3 0.2952616136 8.0344772106 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -106.954434204963405 @@ 3 2 -106.875943694462734 @@ 3 3 -106.867636167290414 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.6726 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.4817 % Double Excitation Contribution (+/-): 1.0357 % / 2.4825 % ||T1||/||T2|| : 5.2367 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 23 | | 0.894167 | | 1 3 | 2 1 | 24 | | -0.347309 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 4 1 4 | 1 40 | (-) 1327 | 0.051646 | | 3 1 1 1 | 4 4 1 4 | 4 40 | (-) 1330 | 0.044609 | | 3 1 1 1 | 5 4 1 4 | 5 40 | (-) 1331 | 0.045769 | | 3 1 1 1 | 1 4 2 4 | 6 40 | (-) 1332 | 0.058745 | | 1 1 3 1 | 2 3 1 4 | 24 39 | (-) 1316 | 0.048384 | | 1 1 3 1 | 11 3 1 4 | 33 39 | (-) 1325 | 0.042967 | | 1 1 3 1 | 12 3 1 4 | 34 39 | (-) 1326 | 0.043103 | | 1 1 3 1 | 3 8 1 4 | 25 44 | (+) 1487 | 0.042862 | | 3 1 2 2 | 5 6 1 1 | 13 26 | (+) 2435 | 0.040123 | | 3 1 2 2 | 3 8 1 1 | 11 28 | (+) 2469 | 0.039665 | | 3 1 2 2 | 1 10 1 1 | 9 30 | (+) 2503 | 0.046121 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9714 Printed all single excitations greater than 0.196450 Printed all double excitations greater than 0.037514 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.8084 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.7663 % Double Excitation Contribution (+/-): 0.9992 % / 2.2345 % ||T1||/||T2|| : 5.4703 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 4 | 16 | | 0.884972 | | 3 1 | 2 4 | 17 | | 0.395608 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 4 1 3 | 1 28 | (-) 919 | 0.040630 | | 3 1 1 1 | 2 4 1 3 | 2 28 | (-) 920 | 0.039532 | | 3 1 1 1 | 3 4 1 3 | 3 28 | (-) 921 | 0.049231 | | 3 1 1 1 | 1 4 2 3 | 6 28 | (-) 924 | 0.038766 | | 3 1 1 1 | 2 4 2 3 | 7 28 | (-) 925 | 0.038693 | | 3 1 1 1 | 3 4 2 3 | 8 28 | (+) 926 | -0.041305 | | 3 1 1 1 | 3 4 2 3 | 8 28 | (-) 926 | 0.049243 | | 1 1 3 1 | 4 3 1 3 | 26 27 | (-) 910 | 0.051303 | | 4 2 1 1 | 1 2 1 4 | 1 17 | (+) 2261 | 0.037382 | | 4 2 1 1 | 2 2 1 4 | 2 17 | (+) 2262 | 0.044116 | | 2 2 3 1 | 5 1 1 4 | 18 16 | (+) 2260 | 0.038535 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9797 Printed all single excitations greater than 0.196740 Printed all double excitations greater than 0.035965 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.0345 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9673 % Double Excitation Contribution (+/-): 0.8765 % / 2.1562 % ||T1||/||T2|| : 5.6545 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 23 | | 0.308484 | | 1 3 | 2 1 | 24 | | 0.849750 | | 1 3 | 3 1 | 25 | | 0.317797 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 4 5 3 4 | 14 41 | (-) 1374 | 0.039743 | | 1 1 3 1 | 1 5 1 4 | 23 41 | (-) 1383 | 0.036938 | | 1 1 3 1 | 3 5 1 4 | 25 41 | (-) 1385 | 0.044442 | | 1 1 3 1 | 6 5 1 4 | 28 41 | (-) 1388 | 0.038451 | | 1 1 3 1 | 7 5 1 4 | 29 41 | (-) 1389 | 0.038917 | | 1 1 3 1 | 8 5 1 4 | 30 41 | (-) 1390 | 0.050560 | | 1 1 3 1 | 4 8 1 4 | 26 44 | (+) 1488 | 0.035321 | | 3 1 2 2 | 2 10 1 1 | 10 30 | (+) 2504 | 0.036966 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9650 Printed all single excitations greater than 0.196944 Printed all double excitations greater than 0.034829 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= 0.295262 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.208478 5.672974 2 0.286948 7.808248 3 0.295275 8.034836 Converged root to diff. -0.000013 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 3 -106.867622995329654 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.6730 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.4817 % Double Excitation Contribution (+/-): 1.0357 % / 2.4825 % ||T1||/||T2|| : 5.2367 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 23 | | 0.894165 | | 1 3 | 2 1 | 24 | | -0.347315 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 4 1 4 | 1 40 | (-) 1327 | 0.051646 | | 3 1 1 1 | 4 4 1 4 | 4 40 | (-) 1330 | 0.044609 | | 3 1 1 1 | 5 4 1 4 | 5 40 | (-) 1331 | 0.045769 | | 3 1 1 1 | 1 4 2 4 | 6 40 | (-) 1332 | 0.058745 | | 1 1 3 1 | 2 3 1 4 | 24 39 | (-) 1316 | 0.048384 | | 1 1 3 1 | 11 3 1 4 | 33 39 | (-) 1325 | 0.042967 | | 1 1 3 1 | 12 3 1 4 | 34 39 | (-) 1326 | 0.043103 | | 1 1 3 1 | 3 8 1 4 | 25 44 | (+) 1487 | 0.042862 | | 3 1 2 2 | 5 6 1 1 | 13 26 | (+) 2435 | 0.040122 | | 3 1 2 2 | 3 8 1 1 | 11 28 | (+) 2469 | 0.039665 | | 3 1 2 2 | 1 10 1 1 | 9 30 | (+) 2503 | 0.046121 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9714 Printed all single excitations greater than 0.196450 Printed all double excitations greater than 0.037514 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.8082 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.7638 % Double Excitation Contribution (+/-): 1.0000 % / 2.2361 % ||T1||/||T2|| : 5.4682 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 4 | 16 | | 0.884970 | | 3 1 | 2 4 | 17 | | 0.395600 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 4 1 3 | 1 28 | (-) 919 | 0.040656 | | 3 1 1 1 | 2 4 1 3 | 2 28 | (-) 920 | 0.039554 | | 3 1 1 1 | 3 4 1 3 | 3 28 | (-) 921 | 0.049248 | | 3 1 1 1 | 1 4 2 3 | 6 28 | (-) 924 | 0.038795 | | 3 1 1 1 | 2 4 2 3 | 7 28 | (-) 925 | 0.038719 | | 3 1 1 1 | 3 4 2 3 | 8 28 | (+) 926 | -0.041324 | | 3 1 1 1 | 3 4 2 3 | 8 28 | (-) 926 | 0.049263 | | 1 1 3 1 | 4 3 1 3 | 26 27 | (-) 910 | 0.051321 | | 4 2 1 1 | 1 2 1 4 | 1 17 | (+) 2261 | 0.037402 | | 4 2 1 1 | 2 2 1 4 | 2 17 | (+) 2262 | 0.044134 | | 2 2 3 1 | 5 1 1 4 | 18 16 | (+) 2260 | 0.038563 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9798 Printed all single excitations greater than 0.196737 Printed all double excitations greater than 0.035979 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.0348 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9673 % Double Excitation Contribution (+/-): 0.8765 % / 2.1562 % ||T1||/||T2|| : 5.6545 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 23 | | 0.308496 | | 1 3 | 2 1 | 24 | | 0.849749 | | 1 3 | 3 1 | 25 | | 0.317799 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 4 5 3 4 | 14 41 | (-) 1374 | 0.039743 | | 1 1 3 1 | 1 5 1 4 | 23 41 | (-) 1383 | 0.036938 | | 1 1 3 1 | 3 5 1 4 | 25 41 | (-) 1385 | 0.044442 | | 1 1 3 1 | 6 5 1 4 | 28 41 | (-) 1388 | 0.038451 | | 1 1 3 1 | 7 5 1 4 | 29 41 | (-) 1389 | 0.038917 | | 1 1 3 1 | 8 5 1 4 | 30 41 | (-) 1390 | 0.050560 | | 1 1 3 1 | 4 8 1 4 | 26 44 | (+) 1488 | 0.035321 | | 3 1 2 2 | 2 10 1 1 | 10 30 | (+) 2504 | 0.036966 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9651 Printed all single excitations greater than 0.196944 Printed all double excitations greater than 0.034829 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= 0.286948 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.208489 5.673275 2 0.286972 7.808893 Converged root to diff. -0.000024 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -106.875926231769384 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.6733 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.4956 % Double Excitation Contribution (+/-): 1.0308 % / 2.4736 % ||T1||/||T2|| : 5.2475 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 23 | | 0.894229 | | 1 3 | 2 1 | 24 | | -0.347344 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 4 1 4 | 1 40 | (-) 1327 | 0.051554 | | 3 1 1 1 | 4 4 1 4 | 4 40 | (-) 1330 | 0.044480 | | 3 1 1 1 | 5 4 1 4 | 5 40 | (-) 1331 | 0.045660 | | 3 1 1 1 | 1 4 2 4 | 6 40 | (-) 1332 | 0.058662 | | 1 1 3 1 | 2 3 1 4 | 24 39 | (-) 1316 | 0.048273 | | 1 1 3 1 | 11 3 1 4 | 33 39 | (-) 1325 | 0.042818 | | 1 1 3 1 | 12 3 1 4 | 34 39 | (-) 1326 | 0.042982 | | 1 1 3 1 | 3 8 1 4 | 25 44 | (+) 1487 | 0.042747 | | 3 1 2 2 | 5 6 1 1 | 13 26 | (+) 2435 | 0.039959 | | 3 1 2 2 | 3 8 1 1 | 11 28 | (+) 2469 | 0.039533 | | 3 1 2 2 | 1 10 1 1 | 9 30 | (+) 2503 | 0.046024 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9714 Printed all single excitations greater than 0.196464 Printed all double excitations greater than 0.037440 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.8089 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.7778 % Double Excitation Contribution (+/-): 0.9951 % / 2.2271 % ||T1||/||T2|| : 5.4804 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 4 | 16 | | 0.885056 | | 3 1 | 2 4 | 17 | | 0.395584 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 4 1 3 | 1 28 | (-) 919 | 0.040500 | | 3 1 1 1 | 2 4 1 3 | 2 28 | (-) 920 | 0.039428 | | 3 1 1 1 | 3 4 1 3 | 3 28 | (-) 921 | 0.049151 | | 3 1 1 1 | 1 4 2 3 | 6 28 | (-) 924 | 0.038638 | | 3 1 1 1 | 2 4 2 3 | 7 28 | (-) 925 | 0.038597 | | 3 1 1 1 | 3 4 2 3 | 8 28 | (+) 926 | -0.041224 | | 3 1 1 1 | 3 4 2 3 | 8 28 | (-) 926 | 0.049170 | | 1 1 3 1 | 4 3 1 3 | 26 27 | (-) 910 | 0.051206 | | 4 2 1 1 | 1 2 1 4 | 1 17 | (+) 2261 | 0.037268 | | 4 2 1 1 | 2 2 1 4 | 2 17 | (+) 2262 | 0.044034 | | 2 2 3 1 | 5 1 1 4 | 18 16 | (+) 2260 | 0.038398 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9798 Printed all single excitations greater than 0.196751 Printed all double excitations greater than 0.035901 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.208489 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.208772 5.680965 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.208772 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.208774 5.681032 Converged root to diff. -0.000002 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 1 -106.954123687182815 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.6810 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.6444 % Double Excitation Contribution (+/-): 0.9779 % / 2.3777 % ||T1||/||T2|| : 5.3667 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 23 | | 0.894654 | | 1 3 | 2 1 | 24 | | -0.348267 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 4 1 4 | 1 40 | (-) 1327 | 0.050530 | | 3 1 1 1 | 4 4 1 4 | 4 40 | (-) 1330 | 0.043072 | | 3 1 1 1 | 5 4 1 4 | 5 40 | (-) 1331 | 0.044485 | | 3 1 1 1 | 1 4 2 4 | 6 40 | (-) 1332 | 0.057735 | | 1 1 3 1 | 2 3 1 4 | 24 39 | (-) 1316 | 0.047053 | | 1 1 3 1 | 11 3 1 4 | 33 39 | (-) 1325 | 0.041228 | | 1 1 3 1 | 12 3 1 4 | 34 39 | (-) 1326 | 0.041687 | | 1 1 3 1 | 3 8 1 4 | 25 44 | (+) 1487 | 0.041536 | | 3 1 2 2 | 5 6 1 1 | 13 26 | (+) 2435 | 0.038174 | | 3 1 2 2 | 3 8 1 1 | 11 28 | (+) 2469 | 0.038079 | | 3 1 2 2 | 1 10 1 1 | 9 30 | (+) 2503 | 0.044929 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9715 Printed all single excitations greater than 0.196616 Printed all double excitations greater than 0.036637 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 2218 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= 0.374776 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2729094353 7.4262434973 2 0.2744689123 7.4686790276 3 0.3737765694 10.1709778393 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -106.889988345651972 @@ 4 2 -106.888428868561064 @@ 4 3 -106.789121211482964 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.4262 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.7865 % Double Excitation Contribution : 9.2135 % ||T1||/||T2|| : 3.1391 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 14 | | 0.616826 | | 2 3 | 2 1 | 15 | | 0.253465 | | 3 2 | 1 1 | 9 | | 0.616826 | | 3 2 | 2 1 | 10 | | 0.253465 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 9 1 4 | 2 45 | 1950 | -0.063239 | | 3 1 2 1 | 1 5 1 3 | 9 29 | 1669 | -0.061915 | | 3 1 2 1 | 2 5 1 3 | 10 29 | 1670 | -0.061968 | | 3 1 2 1 | 3 5 1 3 | 11 29 | 1671 | -0.079511 | | 3 1 2 1 | 5 9 1 4 | 13 45 | 1961 | -0.069749 | | 2 1 3 1 | 5 4 1 3 | 18 28 | 1660 | -0.063239 | | 2 1 3 1 | 3 5 1 3 | 16 29 | 1676 | -0.069749 | | 2 1 3 1 | 3 9 1 4 | 16 45 | 1964 | -0.061915 | | 2 1 3 1 | 4 9 1 4 | 17 45 | 1965 | -0.061968 | | 2 1 3 1 | 5 9 1 4 | 18 45 | 1966 | -0.079511 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9670 Printed all single excitations greater than 0.190564 Printed all double excitations greater than 0.060707 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.4687 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.0058 % Double Excitation Contribution : 8.9942 % ||T1||/||T2|| : 3.1809 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 14 | | 0.618327 | | 2 3 | 2 1 | 15 | | 0.252288 | | 3 2 | 1 1 | 9 | | -0.618331 | | 3 2 | 2 1 | 10 | | -0.252290 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 9 1 4 | 2 45 | 1950 | -0.063271 | | 3 1 2 1 | 2 5 1 3 | 10 29 | 1670 | 0.060977 | | 3 1 2 1 | 3 5 1 3 | 11 29 | 1671 | 0.079003 | | 3 1 2 1 | 5 9 1 4 | 13 45 | 1961 | -0.069882 | | 2 1 3 1 | 5 4 1 3 | 18 28 | 1660 | 0.063271 | | 2 1 3 1 | 3 5 1 3 | 16 29 | 1676 | 0.069882 | | 2 1 3 1 | 4 9 1 4 | 17 45 | 1965 | -0.060977 | | 2 1 3 1 | 5 9 1 4 | 18 45 | 1966 | -0.079003 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9642 Printed all single excitations greater than 0.190794 Printed all double excitations greater than 0.059981 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.1710 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.8746 % Double Excitation Contribution : 9.1254 % ||T1||/||T2|| : 3.1557 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 14 | | -0.262237 | | 2 3 | 2 1 | 15 | | 0.614535 | | 3 2 | 1 1 | 9 | | -0.262249 | | 3 2 | 2 1 | 10 | | 0.614564 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 8 2 3 | 4 32 | 1718 | -0.063345 | | 4 1 1 1 | 2 9 1 3 | 2 33 | 1734 | -0.069119 | | 4 1 1 1 | 2 12 3 4 | 6 48 | 2008 | -0.063342 | | 2 1 3 1 | 1 8 1 3 | 14 32 | 1728 | -0.062756 | | 2 1 3 1 | 2 8 1 3 | 15 32 | 1729 | -0.078547 | | 2 1 3 1 | 4 12 1 4 | 17 48 | 2019 | -0.069116 | | 4 2 1 2 | 1 1 2 1 | 3 49 | 2023 | -0.062753 | | 4 2 1 2 | 2 1 2 1 | 4 49 | 2024 | -0.078543 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9647 Printed all single excitations greater than 0.190656 Printed all double excitations greater than 0.060417 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= 0.373777 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.272913 7.426328 2 0.274474 7.468829 3 0.373779 10.171037 Converged root to diff. -0.000002 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -106.789119019780969 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.4263 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.7865 % Double Excitation Contribution : 9.2135 % ||T1||/||T2|| : 3.1391 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 14 | | 0.616826 | | 2 3 | 2 1 | 15 | | 0.253465 | | 3 2 | 1 1 | 9 | | 0.616826 | | 3 2 | 2 1 | 10 | | 0.253465 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 9 1 4 | 2 45 | 1950 | -0.063239 | | 3 1 2 1 | 1 5 1 3 | 9 29 | 1669 | -0.061915 | | 3 1 2 1 | 2 5 1 3 | 10 29 | 1670 | -0.061968 | | 3 1 2 1 | 3 5 1 3 | 11 29 | 1671 | -0.079511 | | 3 1 2 1 | 5 9 1 4 | 13 45 | 1961 | -0.069749 | | 2 1 3 1 | 5 4 1 3 | 18 28 | 1660 | -0.063239 | | 2 1 3 1 | 3 5 1 3 | 16 29 | 1676 | -0.069749 | | 2 1 3 1 | 3 9 1 4 | 16 45 | 1964 | -0.061915 | | 2 1 3 1 | 4 9 1 4 | 17 45 | 1965 | -0.061968 | | 2 1 3 1 | 5 9 1 4 | 18 45 | 1966 | -0.079511 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9670 Printed all single excitations greater than 0.190564 Printed all double excitations greater than 0.060707 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.4688 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.0101 % Double Excitation Contribution : 8.9899 % ||T1||/||T2|| : 3.1818 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 14 | | 0.618360 | | 2 3 | 2 1 | 15 | | 0.252254 | | 3 2 | 1 1 | 9 | | -0.618360 | | 3 2 | 2 1 | 10 | | -0.252254 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 9 1 4 | 2 45 | 1950 | -0.063255 | | 3 1 2 1 | 2 5 1 3 | 10 29 | 1670 | 0.060955 | | 3 1 2 1 | 3 5 1 3 | 11 29 | 1671 | 0.078992 | | 3 1 2 1 | 5 9 1 4 | 13 45 | 1961 | -0.069867 | | 2 1 3 1 | 5 4 1 3 | 18 28 | 1660 | 0.063255 | | 2 1 3 1 | 3 5 1 3 | 16 29 | 1676 | 0.069867 | | 2 1 3 1 | 4 9 1 4 | 17 45 | 1965 | -0.060955 | | 2 1 3 1 | 5 9 1 4 | 18 45 | 1966 | -0.078992 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9642 Printed all single excitations greater than 0.190798 Printed all double excitations greater than 0.059966 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.1710 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.8746 % Double Excitation Contribution : 9.1254 % ||T1||/||T2|| : 3.1557 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 14 | | -0.262236 | | 2 3 | 2 1 | 15 | | 0.614536 | | 3 2 | 1 1 | 9 | | -0.262248 | | 3 2 | 2 1 | 10 | | 0.614564 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 8 2 3 | 4 32 | 1718 | -0.063345 | | 4 1 1 1 | 2 9 1 3 | 2 33 | 1734 | -0.069119 | | 4 1 1 1 | 2 12 3 4 | 6 48 | 2008 | -0.063343 | | 2 1 3 1 | 1 8 1 3 | 14 32 | 1728 | -0.062756 | | 2 1 3 1 | 2 8 1 3 | 15 32 | 1729 | -0.078547 | | 2 1 3 1 | 4 12 1 4 | 17 48 | 2019 | -0.069116 | | 4 2 1 2 | 1 1 2 1 | 3 49 | 2023 | -0.062753 | | 4 2 1 2 | 2 1 2 1 | 4 49 | 2024 | -0.078543 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9647 Printed all single excitations greater than 0.190656 Printed all double excitations greater than 0.060417 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= 0.274474 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.273158 7.433020 2 0.274698 7.474907 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= 0.274698 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.273158 7.433007 2 0.274697 7.474895 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 -106.888200444568994 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.4330 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.1473 % Double Excitation Contribution : 8.8527 % ||T1||/||T2|| : 3.2087 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 14 | | 0.618154 | | 2 3 | 2 1 | 15 | | 0.253714 | | 3 2 | 1 1 | 9 | | 0.618154 | | 3 2 | 2 1 | 10 | | 0.253714 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 9 1 4 | 2 45 | 1950 | -0.061406 | | 3 1 2 1 | 1 5 1 3 | 9 29 | 1669 | -0.060007 | | 3 1 2 1 | 2 5 1 3 | 10 29 | 1670 | -0.060257 | | 3 1 2 1 | 3 5 1 3 | 11 29 | 1671 | -0.078182 | | 3 1 2 1 | 5 9 1 4 | 13 45 | 1961 | -0.068278 | | 2 1 3 1 | 5 4 1 3 | 18 28 | 1660 | -0.061406 | | 2 1 3 1 | 3 5 1 3 | 16 29 | 1676 | -0.068278 | | 2 1 3 1 | 3 9 1 4 | 16 45 | 1964 | -0.060007 | | 2 1 3 1 | 4 9 1 4 | 17 45 | 1965 | -0.060257 | | 2 1 3 1 | 5 9 1 4 | 18 45 | 1966 | -0.078182 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9677 Printed all single excitations greater than 0.190942 Printed all double excitations greater than 0.059507 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.4749 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.3793 % Double Excitation Contribution : 8.6207 % ||T1||/||T2|| : 3.2558 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 14 | | 0.619708 | | 2 3 | 2 1 | 15 | | 0.252503 | | 3 2 | 1 1 | 9 | | -0.619709 | | 3 2 | 2 1 | 10 | | -0.252503 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 9 1 4 | 2 45 | 1950 | -0.061459 | | 3 1 2 1 | 2 5 1 3 | 10 29 | 1670 | 0.059182 | | 3 1 2 1 | 3 5 1 3 | 11 29 | 1671 | 0.077667 | | 3 1 2 1 | 5 9 1 4 | 13 45 | 1961 | -0.068392 | | 2 1 3 1 | 5 4 1 3 | 18 28 | 1660 | 0.061459 | | 2 1 3 1 | 3 5 1 3 | 16 29 | 1676 | 0.068392 | | 2 1 3 1 | 4 9 1 4 | 17 45 | 1965 | -0.059182 | | 2 1 3 1 | 5 9 1 4 | 18 45 | 1966 | -0.077667 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9652 Printed all single excitations greater than 0.191185 Printed all double excitations greater than 0.058722 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.273158 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.273159 7.433047 Converged root to diff. -0.000001 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -106.889738312563679 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.4330 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.1514 % Double Excitation Contribution : 8.8486 % ||T1||/||T2|| : 3.2095 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 14 | | 0.618158 | | 2 3 | 2 1 | 15 | | 0.253736 | | 3 2 | 1 1 | 9 | | 0.618158 | | 3 2 | 2 1 | 10 | | 0.253736 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 9 1 4 | 2 45 | 1950 | -0.061381 | | 3 1 2 1 | 1 5 1 3 | 9 29 | 1669 | -0.059965 | | 3 1 2 1 | 2 5 1 3 | 10 29 | 1670 | -0.060236 | | 3 1 2 1 | 3 5 1 3 | 11 29 | 1671 | -0.078166 | | 3 1 2 1 | 5 9 1 4 | 13 45 | 1961 | -0.068262 | | 2 1 3 1 | 5 4 1 3 | 18 28 | 1660 | -0.061381 | | 2 1 3 1 | 3 5 1 3 | 16 29 | 1676 | -0.068262 | | 2 1 3 1 | 3 9 1 4 | 16 45 | 1964 | -0.059965 | | 2 1 3 1 | 4 9 1 4 | 17 45 | 1965 | -0.060236 | | 2 1 3 1 | 5 9 1 4 | 18 45 | 1966 | -0.078166 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9677 Printed all single excitations greater than 0.190946 Printed all double excitations greater than 0.059493 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 4418 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= 0.373331 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2708404338 7.3699431038 2 0.2741490336 7.4599746842 3 0.3727858209 10.1440181992 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -106.892057347106174 @@ 4 2 -106.888748747305314 @@ 4 3 -106.790111960056592 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.3699 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.0308 % Double Excitation Contribution (+/-): 0.6906 % / 2.2786 % ||T1||/||T2|| : 5.7165 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 14 | | 0.631882 | | 2 3 | 2 1 | 15 | | 0.269975 | | 3 2 | 1 1 | 9 | | 0.631882 | | 3 2 | 2 1 | 10 | | 0.269975 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 3 5 1 3 | 11 29 | (-) 1671 | 0.040245 | | 3 1 2 1 | 5 9 1 4 | 13 45 | (-) 1961 | 0.034910 | | 2 1 3 1 | 3 5 1 3 | 16 29 | (-) 1676 | 0.034910 | | 2 1 3 1 | 5 9 1 4 | 18 45 | (-) 1966 | 0.040245 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9747 Printed all single excitations greater than 0.197008 Printed all double excitations greater than 0.034463 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.4600 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9112 % Double Excitation Contribution (+/-): 0.7228 % / 2.3660 % ||T1||/||T2|| : 5.6013 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 14 | | -0.637591 | | 2 3 | 2 1 | 15 | | -0.260945 | | 3 2 | 1 1 | 9 | | 0.637591 | | 3 2 | 2 1 | 10 | | 0.260945 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 3 5 1 3 | 11 29 | (-) 1671 | 0.041101 | | 3 1 2 1 | 5 9 1 4 | 13 45 | (-) 1961 | -0.035374 | | 2 1 3 1 | 3 5 1 3 | 16 29 | (-) 1676 | 0.035374 | | 2 1 3 1 | 5 9 1 4 | 18 45 | (-) 1966 | -0.041101 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9773 Printed all single excitations greater than 0.196887 Printed all double excitations greater than 0.035150 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.1440 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.6817 % Double Excitation Contribution (+/-): 0.9576 % / 2.3607 % ||T1||/||T2|| : 5.3978 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 14 | | -0.280146 | | 2 3 | 2 1 | 15 | | 0.627902 | | 3 2 | 1 1 | 9 | | -0.280144 | | 3 2 | 2 1 | 10 | | 0.627898 | +-----------------------------------------------------------------------------+ | 2 1 3 1 | 2 5 1 3 | 15 29 | (+) 1675 | 0.038540 | | 2 1 3 1 | 2 8 1 3 | 15 32 | (-) 1729 | 0.039474 | | 2 1 3 1 | 2 12 1 4 | 15 48 | (+) 2017 | -0.038540 | | 4 2 1 2 | 2 1 2 1 | 4 49 | (-) 2024 | 0.039474 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9755 Printed all single excitations greater than 0.196654 Printed all double excitations greater than 0.036432 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= 0.372786 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.270836 7.369819 2 0.274145 7.459852 3 0.372781 10.143891 Converged root to diff. 0.000005 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -106.790116652626139 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.3698 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.0308 % Double Excitation Contribution (+/-): 0.6906 % / 2.2786 % ||T1||/||T2|| : 5.7165 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 14 | | 0.631883 | | 2 3 | 2 1 | 15 | | 0.269972 | | 3 2 | 1 1 | 9 | | 0.631883 | | 3 2 | 2 1 | 10 | | 0.269972 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 3 5 1 3 | 11 29 | (-) 1671 | 0.040245 | | 3 1 2 1 | 5 9 1 4 | 13 45 | (-) 1961 | 0.034910 | | 2 1 3 1 | 3 5 1 3 | 16 29 | (-) 1676 | 0.034910 | | 2 1 3 1 | 5 9 1 4 | 18 45 | (-) 1966 | 0.040245 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9747 Printed all single excitations greater than 0.197008 Printed all double excitations greater than 0.034463 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.4599 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9112 % Double Excitation Contribution (+/-): 0.7228 % / 2.3660 % ||T1||/||T2|| : 5.6013 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 14 | | -0.637591 | | 2 3 | 2 1 | 15 | | -0.260945 | | 3 2 | 1 1 | 9 | | 0.637591 | | 3 2 | 2 1 | 10 | | 0.260945 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 3 5 1 3 | 11 29 | (-) 1671 | 0.041101 | | 3 1 2 1 | 5 9 1 4 | 13 45 | (-) 1961 | -0.035374 | | 2 1 3 1 | 3 5 1 3 | 16 29 | (-) 1676 | 0.035374 | | 2 1 3 1 | 5 9 1 4 | 18 45 | (-) 1966 | -0.041101 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9773 Printed all single excitations greater than 0.196887 Printed all double excitations greater than 0.035150 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.1439 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.6817 % Double Excitation Contribution (+/-): 0.9576 % / 2.3607 % ||T1||/||T2|| : 5.3978 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 14 | | -0.280141 | | 2 3 | 2 1 | 15 | | 0.627904 | | 3 2 | 1 1 | 9 | | -0.280140 | | 3 2 | 2 1 | 10 | | 0.627900 | +-----------------------------------------------------------------------------+ | 2 1 3 1 | 2 5 1 3 | 15 29 | (+) 1675 | 0.038540 | | 2 1 3 1 | 2 8 1 3 | 15 32 | (-) 1729 | 0.039474 | | 2 1 3 1 | 2 12 1 4 | 15 48 | (+) 2017 | -0.038540 | | 4 2 1 2 | 2 1 2 1 | 4 49 | (-) 2024 | 0.039474 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9755 Printed all single excitations greater than 0.196654 Printed all double excitations greater than 0.036432 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= 0.274145 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.271009 7.374532 2 0.274361 7.465745 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= 0.274361 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.271011 7.374577 2 0.274363 7.465790 Converged root to diff. -0.000002 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -106.888535036482494 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.3746 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.1688 % Double Excitation Contribution (+/-): 0.6562 % / 2.1750 % ||T1||/||T2|| : 5.8584 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 14 | | 0.632333 | | 2 3 | 2 1 | 15 | | 0.270096 | | 3 2 | 1 1 | 9 | | 0.632333 | | 3 2 | 2 1 | 10 | | 0.270096 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 3 5 1 3 | 11 29 | (-) 1671 | 0.039511 | | 3 1 2 1 | 5 9 1 4 | 13 45 | (-) 1961 | 0.034104 | | 2 1 3 1 | 3 5 1 3 | 16 29 | (-) 1676 | 0.034104 | | 2 1 3 1 | 5 9 1 4 | 18 45 | (-) 1966 | 0.039511 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9752 Printed all single excitations greater than 0.197148 Printed all double excitations greater than 0.033653 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.4658 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.0505 % Double Excitation Contribution (+/-): 0.6865 % / 2.2630 % ||T1||/||T2|| : 5.7362 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 14 | | -0.638142 | | 2 3 | 2 1 | 15 | | -0.260887 | | 3 2 | 1 1 | 9 | | 0.638141 | | 3 2 | 2 1 | 10 | | 0.260887 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 3 5 1 3 | 11 29 | (-) 1671 | 0.040360 | | 3 1 2 1 | 5 9 1 4 | 13 45 | (-) 1961 | -0.034567 | | 2 1 3 1 | 3 5 1 3 | 16 29 | (-) 1676 | 0.034567 | | 2 1 3 1 | 5 9 1 4 | 18 45 | (-) 1966 | -0.040360 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9779 Printed all single excitations greater than 0.197028 Printed all double excitations greater than 0.034348 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.271011 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.271011 7.374583 Converged root to diff. -0.000000 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -106.891886826212257 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.3746 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.1724 % Double Excitation Contribution (+/-): 0.6553 % / 2.1724 % ||T1||/||T2|| : 5.8622 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 14 | | 0.632347 | | 2 3 | 2 1 | 15 | | 0.270102 | | 3 2 | 1 1 | 9 | | 0.632347 | | 3 2 | 2 1 | 10 | | 0.270102 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 3 5 1 3 | 11 29 | (-) 1671 | 0.039485 | | 3 1 2 1 | 5 9 1 4 | 13 45 | (-) 1961 | 0.034083 | | 2 1 3 1 | 3 5 1 3 | 16 29 | (-) 1676 | 0.034083 | | 2 1 3 1 | 5 9 1 4 | 18 45 | (-) 1966 | 0.039485 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9752 Printed all single excitations greater than 0.197152 Printed all double excitations greater than 0.033631 ******************************************************************************* ******************************************************************************* * * * * * SUMMARY OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* Total SCF energy: -106.9442122313 Total MP2 energy: -107.1594474752 Total CC2 energy: -107.1641799254 +=============================================================================+ | sym. | Exci. | CC2 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.1876671 | 5.10668 | 41188.167 | 91.66 | | ^1A1 | 2 | 0.2431864 | 6.61744 | 53373.244 | 92.59 | | ^1A1 | 3 | 0.2492714 | 6.78302 | 54708.742 | 90.87 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.1864484 | 5.07352 | 40920.696 | 96.69 | | ^3A1 | 2 | 0.2382106 | 6.48204 | 52281.187 | 97.44 | | ^3A1 | 3 | 0.2420740 | 6.58717 | 53129.092 | 97.28 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.1765411 | 4.80393 | 38746.286 | 91.44 | | ^1B1 | 2 | 0.2553697 | 6.94896 | 56047.165 | 91.97 | | ^1B1 | 3 | 0.2678566 | 7.28875 | 58787.722 | 92.35 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.1762215 | 4.79523 | 38676.150 | 96.90 | | ^3B1 | 2 | 0.2543317 | 6.92072 | 55819.365 | 97.01 | | ^3B1 | 3 | 0.2641456 | 7.18777 | 57973.266 | 97.22 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.1765411 | 4.80393 | 38746.286 | 91.44 | | ^1B2 | 2 | 0.2553697 | 6.94896 | 56047.165 | 91.97 | | ^1B2 | 3 | 0.2678566 | 7.28875 | 58787.722 | 92.35 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.1762215 | 4.79523 | 38676.150 | 96.90 | | ^3B2 | 2 | 0.2543317 | 6.92072 | 55819.365 | 97.01 | | ^3B2 | 3 | 0.2641456 | 7.18777 | 57973.266 | 97.22 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.2431872 | 6.61746 | 53373.429 | 91.72 | | ^1A2 | 2 | 0.2448018 | 6.66140 | 53727.780 | 92.12 | | ^1A2 | 3 | 0.3416312 | 9.29626 | 74979.384 | 91.78 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.2420742 | 6.58717 | 53129.139 | 97.28 | | ^3A2 | 2 | 0.2442591 | 6.64663 | 53608.678 | 97.12 | | ^3A2 | 3 | 0.3409032 | 9.27645 | 74819.611 | 97.01 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -106.9765128273 2 ^1A1 -106.9209935285 3 ^1A1 -106.9149085524 1 ^3A1 -106.9777315137 2 ^3A1 -106.9259693076 3 ^3A1 -106.9221059698 1 ^1B1 -106.9876388568 2 ^1B1 -106.9088102485 3 ^1B1 -106.8963233521 1 ^3B1 -106.9879584185 2 ^3B1 -106.9098481828 3 ^3B1 -106.9000342885 1 ^1B2 -106.9876388568 2 ^1B2 -106.9088102485 3 ^1B2 -106.8963233521 1 ^3B2 -106.9879584185 2 ^3B2 -106.9098481828 3 ^3B2 -106.9000342885 1 ^1A2 -106.9209926863 2 ^1A2 -106.9193781454 3 ^1A2 -106.8225487121 1 ^3A2 -106.9221057543 2 ^3A2 -106.9199208151 3 ^3A2 -106.8232766890 Total SCF energy: -106.9442122313 Total RSTAR energy: -107.1641799254 Total CCSD energy: -107.1589684528 +=============================================================================+ | sym. | Exci. | CCSD Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.2285922 | 6.22031 | 50170.197 | 95.40 | | ^1A1 | 2 | 0.2731160 | 7.43186 | 59942.035 | 95.35 | | ^1A1 | 3 | 0.2924894 | 7.95904 | 64193.998 | 95.11 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.2251493 | 6.12662 | 49414.553 | 98.39 | | ^3A1 | 2 | 0.2641953 | 7.18912 | 57984.175 | 98.62 | | ^3A1 | 3 | 0.2698901 | 7.34408 | 59234.026 | 98.53 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.2122551 | 5.77576 | 46584.620 | 95.10 | | ^1B1 | 2 | 0.2900496 | 7.89265 | 63658.525 | 95.37 | | ^1B1 | 3 | 0.2986432 | 8.12649 | 65544.599 | 95.38 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.2098949 | 5.71153 | 46066.609 | 98.40 | | ^3B1 | 2 | 0.2874916 | 7.82305 | 63097.123 | 98.47 | | ^3B1 | 3 | 0.2937111 | 7.99229 | 64462.144 | 98.50 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.2122551 | 5.77576 | 46584.620 | 95.10 | | ^1B2 | 2 | 0.2900496 | 7.89265 | 63658.525 | 95.37 | | ^1B2 | 3 | 0.2986432 | 8.12649 | 65544.599 | 95.38 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.2098949 | 5.71153 | 46066.609 | 98.40 | | ^3B2 | 2 | 0.2874916 | 7.82305 | 63097.123 | 98.47 | | ^3B2 | 3 | 0.2937111 | 7.99229 | 64462.144 | 98.50 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.2731159 | 7.43186 | 59942.009 | 95.01 | | ^1A2 | 2 | 0.2744301 | 7.46762 | 60230.436 | 95.29 | | ^1A2 | 3 | 0.3747764 | 10.19818 | 82253.911 | 95.14 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.2698851 | 7.34395 | 59232.934 | 98.53 | | ^3A2 | 2 | 0.2738730 | 7.45246 | 60108.169 | 98.45 | | ^3A2 | 3 | 0.3733305 | 10.15884 | 81936.575 | 98.41 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -106.9303762122 2 ^1A1 -106.8858524419 3 ^1A1 -106.8664790723 1 ^3A1 -106.9338191821 2 ^3A1 -106.8947731084 3 ^3A1 -106.8890783690 1 ^1B1 -106.9467133029 2 ^1B1 -106.8689188686 3 ^1B1 -106.8603252819 1 ^3B1 -106.9490735355 2 ^3B1 -106.8714768048 3 ^3B1 -106.8652573122 1 ^1B2 -106.9467133029 2 ^1B2 -106.8689188686 3 ^1B2 -106.8603252819 1 ^3B2 -106.9490735355 2 ^3B2 -106.8714768048 3 ^3B2 -106.8652573122 1 ^1A2 -106.8858525604 2 ^1A2 -106.8845383911 3 ^1A2 -106.7841920551 1 ^3A2 -106.8890833469 2 ^3A2 -106.8850954790 3 ^3A2 -106.7856379457 Total SCF energy: -106.9442122313 Total RSTAR energy: -107.1589684528 Total CC3 energy: -107.1628977809 +=============================================================================+ | sym. | Exci. | CC3 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.2245806 | 6.11115 | 49289.735 | 90.56 | | ^1A1 | 2 | 0.2731574 | 7.43299 | 59951.119 | 91.93 | | ^1A1 | 3 | 0.2874717 | 7.82250 | 63092.744 | 89.56 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.2223216 | 6.04968 | 48793.945 | 96.25 | | ^3A1 | 2 | 0.2661864 | 7.24330 | 58421.157 | 97.34 | | ^3A1 | 3 | 0.2710198 | 7.37482 | 59481.970 | 97.17 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.2101902 | 5.71957 | 46131.407 | 90.69 | | ^1B1 | 2 | 0.2886519 | 7.85462 | 63351.764 | 91.12 | | ^1B1 | 3 | 0.2996305 | 8.15336 | 65761.300 | 91.44 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.2087741 | 5.68103 | 45820.617 | 96.64 | | ^3B1 | 2 | 0.2869715 | 7.80889 | 62982.974 | 96.78 | | ^3B1 | 3 | 0.2952748 | 8.03484 | 64805.324 | 96.97 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.2101902 | 5.71957 | 46131.407 | 90.69 | | ^1B2 | 2 | 0.2886519 | 7.85462 | 63351.764 | 91.12 | | ^1B2 | 3 | 0.2996305 | 8.15336 | 65761.300 | 91.44 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.2087741 | 5.68103 | 45820.617 | 96.64 | | ^3B2 | 2 | 0.2869715 | 7.80889 | 62982.974 | 96.78 | | ^3B2 | 3 | 0.2952748 | 8.03484 | 64805.324 | 96.97 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.2731595 | 7.43305 | 59951.573 | 91.15 | | ^1A2 | 2 | 0.2746973 | 7.47489 | 60289.096 | 91.38 | | ^1A2 | 3 | 0.3737788 | 10.17104 | 82034.955 | 90.87 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.2710110 | 7.37458 | 59480.029 | 97.17 | | ^3A2 | 2 | 0.2743627 | 7.46579 | 60215.662 | 97.05 | | ^3A2 | 3 | 0.3727811 | 10.14389 | 81816.000 | 96.68 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -106.9383172211 2 ^1A1 -106.8897403826 3 ^1A1 -106.8754260863 1 ^3A1 -106.9405762088 2 ^3A1 -106.8967114000 3 ^3A1 -106.8918779797 1 ^1B1 -106.9527076248 2 ^1B1 -106.8742459010 3 ^1B1 -106.8632672477 1 ^3B1 -106.9541236872 2 ^3B1 -106.8759262318 3 ^3B1 -106.8676229953 1 ^1B2 -106.9527076248 2 ^1B2 -106.8742459010 3 ^1B2 -106.8632672477 1 ^3B2 -106.9541236872 2 ^3B2 -106.8759262318 3 ^3B2 -106.8676229953 1 ^1A2 -106.8897383126 2 ^1A2 -106.8882004446 3 ^1A2 -106.7891190198 1 ^3A2 -106.8918868262 2 ^3A2 -106.8885350365 3 ^3A2 -106.7901166526 1 a.u. = 27.21138 eV. 1 a.u. = 219474.62934 cm-1. ******************************************************************************* ******************************************************************************* * * * * * END OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* CPU and wall time for CC : 982.074 136.154 Date and time (Linux) : Wed Oct 9 16:44:31 2019 Host name : nazare064.cluster .-------------------------------------. | End of Coupled Cluster Section (CC) | `-------------------------------------' Total CPU time used in DALTON: 16 minutes 22 seconds Total wall time used in DALTON: 2 minutes 16 seconds Date and time (Linux) : Wed Oct 9 16:44:31 2019 Host name : nazare064.cluster