************************************************************************ *************** 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 15:31:45 2019 Host name : nazare077.cluster * Work memory size : 6400000000 = 47.684 gigabytes. * Directories for basis set searches: 1) /home/CEISAM/jacquemin-d/TITOU/BF/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=5.0 Atoms=1 B 0.0000000 0.0000000000 0.000 Charge=9.0 Atoms=1 F 0.00000000 0.0000000000 2.000 ******************************************************************* *********** Output from DALTON general input processing *********** ******************************************************************* -------------------------------------------------------------------------------- Overall default print level: 0 Print level for DALTON.STAT: 1 HERMIT 1- and 2-electron integral sections will be executed "Old" integral transformation used (limited to max 255 basis functions) Wave function sections will be executed (SIRIUS module) -------------------------------------------------------------------------------- **************************************************************************** *************** Output of molecule and basis set information *************** **************************************************************************** The two title cards from your ".mol" input: ------------------------------------------------------------------------ 1: CO/Scan 2: Dalton Run w/o symmetry ------------------------------------------------------------------------ Atomic type no. 1 -------------------- Nuclear charge: 5.00000 Number of symmetry independent centers: 1 Number of basis sets to read; 2 Basis set file used for this atomic type with Z = 5 : "/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 0.73376514 Isotope 1 5 : 0.00000000 0.00000000 -1.26623486 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 --------------- B 11.009305 F 18.998403 Total mass: 30.007708 amu Natural abundance: 80.100 % 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 ---------------------------------------------------------------------- B 1 5.0000 27 15 [9s4p1d|3s2p1d] F 1 9.0000 27 15 [9s4p1d|3s2p1d] ---------------------------------------------------------------------- total: 2 14.0000 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 B : 1 x 0.0000000000 2 y 0.0000000000 3 z -1.2662348621 F : 4 x 0.0000000000 5 y 0.0000000000 6 z 0.7337651379 Symmetry Coordinates -------------------- Number of coordinates in each symmetry: 2 2 2 0 Symmetry A1 ( 1) 1 B z 3 2 F z 6 Symmetry B1 ( 2) 3 B x 1 4 F x 4 Symmetry B2 ( 3) 5 B y 2 6 F y 5 Interatomic separations (in Angstrom): -------------------------------------- B F ------ ------ B : 0.000000 F : 1.058354 0.000000 Max interatomic separation is 1.0584 Angstrom ( 2.0000 Bohr) between atoms 2 and 1, "F " and "B ". Min YX interatomic separation is 1.0584 Angstrom ( 2.0000 Bohr) Bond distances (Angstrom): -------------------------- atom 1 atom 2 distance ------ ------ -------- bond distance: F B 1.058354 Principal moments of inertia (u*A**2) and principal axes -------------------------------------------------------- IA 0.000000 0.000000 0.000000 1.000000 IB 7.807400 0.000000 1.000000 0.000000 IC 7.807400 1.000000 0.000000 0.000000 Rotational constants -------------------- @ The molecule is linear. B = 64730.77 MHz ( 2.159186 cm-1) @ Nuclear repulsion energy : 22.500000000000 Hartree Symmetry Orbitals ----------------- Number of orbitals in each symmetry: 16 6 6 2 Symmetry A1 ( 1) 1 B s 1 2 B s 2 3 B s 3 4 B pz 6 5 B pz 9 6 B dxx 10 7 B dyy 13 8 B 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 B px 4 18 B px 7 19 B dxz 12 20 F px 19 21 F px 22 22 F dxz 27 Symmetry B2 ( 3) 23 B py 5 24 B py 8 25 B dyz 14 26 F py 20 27 F py 23 28 F dyz 29 Symmetry A2 ( 4) 29 B 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 0.27271193 0.69316454 2.31214804 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: 0.09 seconds Total wall time used in HERMIT: 0.07 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 -26.386388 -7.721805 -1.774466 -0.789546 -0.372247 -0.140648 Huckel EWMO eigenvalues for symmetry : 2 -0.790918 -0.248982 Huckel EWMO eigenvalues for symmetry : 3 -0.790918 -0.248982 ********************************************************************** *SIRIUS* a direct, restricted step, second order MCSCF program * ********************************************************************** Date and time (Linux) : Wed Oct 9 15:31:45 2019 Host name : nazare077.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 14 @ 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 7 | 5 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 14 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 -123.782568101 2.10D+00 -1.24D+02 5 1 1 0 Virial theorem: -V/T = 1.998032 @ MULPOP B 0.12; F -0.12; 1 Level shift: doubly occupied orbital energies shifted by -2.00D-01 ----------------------------------------------------------------------------- @ 2 -124.021838723 5.29D-01 -2.39D-01 5 1 1 0 Virial theorem: -V/T = 1.988339 @ MULPOP B -0.12; F 0.12; 2 Level shift: doubly occupied orbital energies shifted by -1.00D-01 ----------------------------------------------------------------------------- @ 3 -124.037182410 1.67D-01 -1.53D-02 5 1 1 0 Virial theorem: -V/T = 1.994824 @ MULPOP B -0.21; F 0.21; 3 Level shift: doubly occupied orbital energies shifted by -5.00D-02 ----------------------------------------------------------------------------- @ 4 -124.039073452 5.72D-02 -1.89D-03 5 1 1 0 Virial theorem: -V/T = 1.992578 @ MULPOP B -0.19; F 0.19; 4 Level shift: doubly occupied orbital energies shifted by -2.50D-02 ----------------------------------------------------------------------------- @ 5 -124.039278079 8.38D-03 -2.05D-04 5 1 1 0 Virial theorem: -V/T = 1.993169 @ MULPOP B -0.20; F 0.20; ----------------------------------------------------------------------------- @ 6 -124.039287166 1.14D-03 -9.09D-06 5 1 1 0 Virial theorem: -V/T = 1.993115 @ MULPOP B -0.20; F 0.20; ----------------------------------------------------------------------------- @ 7 -124.039287284 1.16D-04 -1.18D-07 5 1 1 0 Virial theorem: -V/T = 1.993125 @ MULPOP B -0.20; F 0.20; ----------------------------------------------------------------------------- @ 8 -124.039287285 1.32D-05 -1.21D-09 5 1 1 0 Virial theorem: -V/T = 1.993124 @ MULPOP B -0.20; F 0.20; ----------------------------------------------------------------------------- @ 9 -124.039287285 2.19D-06 -2.56D-11 5 1 1 0 Virial theorem: -V/T = 1.993124 @ MULPOP B -0.20; F 0.20; ----------------------------------------------------------------------------- @ 10 -124.039287285 3.21D-07 -8.24D-13 5 1 1 0 @ *** DIIS converged in 10 iterations ! @ Converged SCF energy, gradient: -124.039287285328 3.21D-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 : 14 Orbital occupations : 5 1 1 0 Sym Hartree-Fock orbital energies 1 A1 -26.42608925 -7.67656196 -1.82485395 -0.94266263 -0.37745697 0.24367908 0.46278864 0.84961139 0.88475161 1.32767657 1.72999686 1.92443077 2.38886031 3.87390762 4.79802092 7.99379512 2 B1 -0.83053017 0.14262034 0.49915037 1.12293852 1.47313301 4.15390151 3 B2 -0.83053017 0.14262034 0.49915037 1.12293852 1.47313301 4.15390151 4 A2 0.88475161 3.87390762 E(LUMO) : 0.14262034 au (symmetry 3) - E(HOMO) : -0.37745697 au (symmetry 1) ------------------------------------------ gap : 0.52007731 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: -124.039287285328 @ Nuclear repulsion: 22.500000000000 @ Electronic energy: -146.539287285328 @ Final gradient norm: 0.000000320803 Date and time (Linux) : Wed Oct 9 15:31:45 2019 Host name : nazare077.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 B :s 0.0002 1.0043 -0.0244 -0.0043 -0.0330 -0.0948 0.4756 2 B :s 0.0005 0.0234 0.3397 -0.5071 0.6293 -0.2965 2.1337 3 B :s -0.0001 -0.0093 -0.1741 0.2837 0.2778 1.1097 -3.1214 4 B :pz 0.0001 0.0178 0.3171 -0.4486 -0.5816 0.1377 -0.8748 5 B :pz 0.0003 -0.0087 -0.1558 0.2512 0.1415 1.1271 0.8955 6 B :dxx 0.0001 -0.0024 -0.0178 0.0205 0.0134 -0.0402 0.1991 7 B :dyy 0.0001 -0.0024 -0.0178 0.0205 0.0134 -0.0402 0.1991 8 B :dzz -0.0001 0.0016 0.0394 -0.0484 -0.0356 0.0077 0.1714 9 F :s 1.0007 0.0002 0.0039 -0.0084 -0.0067 0.0324 -0.0284 10 F :s 0.0052 0.0083 0.9500 0.2421 -0.1366 -0.1887 -0.0619 11 F :s -0.0025 -0.0184 -0.2310 0.3129 0.0464 -0.8154 0.2567 12 F :pz -0.0015 -0.0068 -0.1873 0.9238 0.1514 -0.0218 0.1206 13 F :pz 0.0012 0.0088 0.1026 -0.1637 -0.0467 0.0136 -0.1672 14 F :dxx -0.0008 0.0001 0.0009 0.0014 0.0021 0.0173 -0.0094 15 F :dyy -0.0008 0.0001 0.0009 0.0014 0.0021 0.0173 -0.0094 16 F :dzz -0.0006 0.0014 0.0167 -0.0205 -0.0058 0.0074 -0.0049 Orbital 8 9 10 11 12 13 14 1 B :s -0.0670 0.0000 0.9759 -0.3589 -0.2276 -1.0239 -0.0000 2 B :s -0.1794 0.0000 4.4812 0.1722 -1.6853 -2.8439 0.0000 3 B :s -0.5357 0.0000 -2.4669 1.6004 0.4417 1.9718 -0.0000 4 B :pz 0.3888 0.0000 1.6202 -1.3922 -1.7119 -2.4215 -0.0000 5 B :pz -0.7337 -0.0000 -1.1572 0.8405 0.5939 0.6869 0.0000 6 B :dxx 0.3575 0.4977 -0.2941 -0.5175 0.4252 -0.2117 0.0775 7 B :dyy 0.3575 -0.4977 -0.2941 -0.5175 0.4252 -0.2117 -0.0775 8 B :dzz -0.4957 0.0000 -0.2758 -0.9979 -0.5525 -0.6843 -0.0000 9 F :s -0.0517 -0.0000 -0.0510 0.2919 0.1076 -0.6777 0.0000 10 F :s -0.2842 -0.0000 -0.4967 1.3000 0.5949 -2.5428 0.0000 11 F :s 1.1419 -0.0000 -0.3474 -0.4687 1.0298 5.8157 0.0000 12 F :pz 0.5308 -0.0000 -0.3963 0.1947 -1.3002 -0.1176 0.0000 13 F :pz -0.4968 0.0000 1.8228 -0.8833 0.8911 -1.3961 -0.0000 14 F :dxx -0.0117 0.0166 -0.0388 0.0644 0.0304 -0.0641 -0.5034 15 F :dyy -0.0117 -0.0166 -0.0388 0.0644 0.0304 -0.0641 0.5034 16 F :dzz -0.0073 -0.0000 0.0208 0.0754 -0.0025 -0.2550 0.0000 Orbital 15 1 B :s -1.1457 2 B :s -4.2260 3 B :s 2.3249 4 B :pz -2.5683 5 B :pz 1.2209 6 B :dxx 0.1703 7 B :dyy 0.1703 8 B :dzz -0.2464 9 F :s -0.3589 10 F :s -1.3277 11 F :s 3.5452 12 F :pz -0.1180 13 F :pz -1.4083 14 F :dxx -0.3244 15 F :dyy -0.3244 16 F :dzz 0.6397 Molecular orbitals for symmetry species 2 (B1 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 1 B :px -0.2791 -0.4964 1.7585 0.4147 -0.3894 0.5814 2 B :px 0.1088 -0.6416 -1.6901 0.0040 -0.1926 -0.2347 3 B :dxz -0.0585 -0.0135 -0.0488 1.3094 -0.3845 0.4558 4 F :px -0.9277 0.3391 -0.1785 -0.3499 -1.3011 0.1185 5 F :px 0.0440 0.1726 -0.0382 -0.5924 2.0898 -0.5608 6 F :dxz 0.0265 0.0045 -0.0343 -0.0318 0.0514 1.0531 Molecular orbitals for symmetry species 3 (B2 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 1 B :py -0.2791 -0.4964 1.7585 0.4147 -0.3894 0.5814 2 B :py 0.1088 -0.6416 -1.6901 0.0040 -0.1926 -0.2347 3 B :dyz -0.0585 -0.0135 -0.0488 1.3094 -0.3845 0.4558 4 F :py -0.9277 0.3391 -0.1785 -0.3499 -1.3011 0.1185 5 F :py 0.0440 0.1726 -0.0382 -0.5924 2.0898 -0.5608 6 F :dyz 0.0265 0.0045 -0.0343 -0.0318 0.0514 1.0531 Molecular orbitals for symmetry species 4 (A2 ) ------------------------------------------------ Orbital 1 2 1 B :dxy -0.9954 -0.1549 2 F :dxy -0.0333 1.0069 Total CPU time used in SIRIUS : 0.06 seconds Total wall time used in SIRIUS : 0.02 seconds Date and time (Linux) : Wed Oct 9 15:31:45 2019 Host name : nazare077.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 : 65 Number of t2 amplitudes : 3837 Total number of amplitudes in ccsd : 3902 Iter. 1: Coupled cluster MP2 energy : -124.2912009113349825 Iter. 1: Coupled cluster CC2 energy : -124.2909907895411123 Iter. 2: Coupled cluster CC2 energy : -124.2936054707707427 Iter. 3: Coupled cluster CC2 energy : -124.2942722569780898 Iter. 4: Coupled cluster CC2 energy : -124.2942516347377619 Iter. 5: Coupled cluster CC2 energy : -124.2942481832167232 Iter. 6: Coupled cluster CC2 energy : -124.2942492116671076 Iter. 7: Coupled cluster CC2 energy : -124.2942492081252084 CC2 energy converged to within 0.10D-07 is -124.294249208125 Final 2-norm of the CC vector function: 7.25426900D-06 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -124.0392872853 Total MP2 energy: -124.2912009113 Total CC2 energy: -124.2942492081 +--------------------------------------------+ ! 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: 3902 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 45 Start vector guessed from diagonal ... selected element no. 46 Start vector guessed from diagonal ... selected element no. 56 SYMMETRY CLASS NR. 1 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3818781736 10.3914337031 2 0.5739249177 15.6172914429 3 0.5893387197 16.0367223317 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -123.912371034528149 @@ 1 2 -123.720324290437333 @@ 1 3 -123.704910488421419 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.3914 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.6857 % Double Excitation Contribution : 2.3143 % ||T1||/||T2|| : 6.4968 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 45 | | 0.983709 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 5 5 | 45 45 | 1035 | -0.044571 | | 1 1 1 1 | 2 1 5 5 | 46 45 | 1080 | 0.096596 | | 2 1 2 1 | 1 1 1 5 | 56 45 | 1585 | 0.031021 | | 2 1 2 1 | 2 1 1 5 | 57 45 | 1641 | -0.035953 | | 3 1 3 1 | 1 1 1 5 | 61 45 | 1875 | 0.031022 | | 3 1 3 1 | 2 1 1 5 | 62 45 | 1936 | -0.035953 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9917 Printed all single excitations greater than 0.197672 Printed all double excitations greater than 0.030426 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.6173 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.2020 % Double Excitation Contribution : 3.7980 % ||T1||/||T2|| : 5.0328 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 | 56 | | 0.671071 | | 3 3 | 1 1 | 61 | | -0.671075 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 1 1 1 1 | 56 56 | 1596 | -0.067967 | | 2 2 2 2 | 2 1 1 1 | 57 56 | 1652 | 0.041964 | | 3 3 3 3 | 1 1 1 1 | 61 61 | 1891 | 0.067969 | | 3 3 3 3 | 2 1 1 1 | 62 61 | 1952 | -0.041964 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9557 Printed all single excitations greater than 0.196165 Printed all double excitations greater than 0.038977 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.0367 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.5217 % Double Excitation Contribution : 2.4783 % ||T1||/||T2|| : 6.2730 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 5 | 46 | | 0.934557 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 2 5 5 | 46 46 | 1081 | 0.048188 | | 3 2 3 2 | 1 1 1 1 | 61 56 | 1886 | 0.033862 | | 2 2 1 1 | 2 1 5 5 | 22 21 | 2397 | 0.071570 | | 3 3 1 1 | 2 1 5 5 | 22 21 | 3138 | 0.071567 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9419 Printed all single excitations greater than 0.197506 Printed all double excitations greater than 0.031485 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 7739 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 45 Start vector guessed from diagonal ... selected element no. 46 Start vector guessed from diagonal ... selected element no. 56 SYMMETRY CLASS NR. 1 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3439114289 9.3583060255 2 0.4786853001 13.0256896156 3 0.5341893752 14.5360323295 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -123.950337779241806 @@ 1 2 -123.815563908066125 @@ 1 3 -123.760059832924895 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.3583 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.5248 % Double Excitation Contribution (+/-): 0.1112 % / 0.3640 % ||T1||/||T2|| : 14.4717 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 45 | | 0.985347 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 5 5 | 46 45 | (-) 1080 | 0.032744 | | 1 1 1 1 | 3 1 5 5 | 47 45 | (-) 1126 | -0.020014 | | 2 1 2 1 | 2 1 1 5 | 57 45 | (-) 1641 | -0.016732 | | 3 1 3 1 | 2 1 1 5 | 62 45 | (-) 1936 | -0.016732 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9864 Printed all single excitations greater than 0.199524 Printed all double excitations greater than 0.013787 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.0257 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.8088 % Double Excitation Contribution (+/-): 0.0344 % / 0.1568 % ||T1||/||T2|| : 22.8466 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 5 | 46 | | 0.988442 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 5 5 | 46 45 | (-) 1080 | 0.009958 | | 1 1 1 1 | 3 2 5 5 | 47 46 | (-) 1127 | -0.009248 | | 1 1 1 1 | 6 2 5 5 | 50 46 | (-) 1271 | 0.009815 | | 2 2 1 1 | 2 1 5 5 | 22 21 | (-) 2397 | -0.016154 | | 3 3 1 1 | 2 1 5 5 | 22 21 | (-) 3138 | -0.016154 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9888 Printed all single excitations greater than 0.199809 Printed all double excitations greater than 0.008746 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.5360 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8197 % Double Excitation Contribution (+/-): 0.5732 % / 0.6071 % ||T1||/||T2|| : 9.1501 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 | 56 | | 0.668095 | | 3 3 | 1 1 | 61 | | 0.668069 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 61 56 | (+) 1886 | -0.047710 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9460 Printed all single excitations greater than 0.198816 Printed all double excitations greater than 0.021728 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 3268 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 21 Start vector guessed from diagonal ... selected element no. 22 Start vector guessed from diagonal ... selected element no. 26 SYMMETRY CLASS NR. 2 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2731696668 7.4333247566 2 0.5328261404 14.4989368232 3 0.6618608910 18.0101509995 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -124.021079541368366 @@ 2 2 -123.761423067738079 @@ 2 3 -123.632388317090118 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.4333 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.6363 % Double Excitation Contribution : 2.3637 % ||T1||/||T2|| : 6.4271 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 5 | 21 | | 0.972099 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 3 3 4 | 15 36 | 1345 | -0.051023 | | 2 1 1 1 | 1 3 4 4 | 16 36 | 1346 | 0.055628 | | 2 1 1 1 | 2 3 4 4 | 17 36 | 1347 | -0.054687 | | 2 1 1 1 | 3 3 4 4 | 18 36 | 1348 | -0.043400 | | 2 1 1 1 | 5 5 1 4 | 5 38 | 1411 | 0.045339 | | 1 1 2 1 | 1 3 1 4 | 26 36 | 1356 | 0.031890 | | 4 3 1 1 | 1 2 3 4 | 5 17 | 2795 | 0.043400 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9801 Printed all single excitations greater than 0.197622 Printed all double excitations greater than 0.030748 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.4989 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.4932 % Double Excitation Contribution : 2.5068 % ||T1||/||T2|| : 6.2364 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 2 5 | 22 | | 0.971837 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 3 4 4 | 16 36 | 1346 | 0.124444 | | 2 1 1 1 | 4 5 1 4 | 4 38 | 1410 | -0.033068 | | 2 1 1 1 | 1 5 2 4 | 6 38 | 1412 | -0.038713 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9811 Printed all single excitations greater than 0.197477 Printed all double excitations greater than 0.031665 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 18.0102 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.9074 % Double Excitation Contribution : 5.0926 % ||T1||/||T2|| : 4.3170 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 | | -0.939991 | | 2 1 | 2 4 | 17 | | 0.216978 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 5 5 3 | 23 27 | 1011 | -0.056932 | | 2 1 1 1 | 5 6 1 3 | 5 28 | 1031 | 0.099407 | | 2 1 1 1 | 3 6 2 3 | 8 28 | 1034 | -0.047175 | | 2 1 1 1 | 5 6 2 3 | 10 28 | 1036 | 0.086953 | | 2 1 1 1 | 3 6 3 3 | 13 28 | 1039 | -0.047361 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9777 Printed all single excitations greater than 0.194841 Printed all double excitations greater than 0.045134 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 6498 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 21 Start vector guessed from diagonal ... selected element no. 22 Start vector guessed from diagonal ... selected element no. 26 SYMMETRY CLASS NR. 2 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1591135361 4.3296995643 2 0.4997224894 13.5981406573 3 0.6395567962 17.4032257049 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -124.135135672006825 @@ 2 2 -123.794526718730793 @@ 2 3 -123.654692411946158 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.3297 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.7367 % Double Excitation Contribution (+/-): 0.0528 % / 0.2105 % ||T1||/||T2|| : 19.4636 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 5 | 21 | | 0.952059 | | 2 1 | 2 5 | 22 | | -0.296176 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 3 4 4 | 16 36 | (-) 1346 | -0.020213 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9973 Printed all single excitations greater than 0.199737 Printed all double excitations greater than 0.010262 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.5981 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.7315 % Double Excitation Contribution (+/-): 0.0472 % / 0.2213 % ||T1||/||T2|| : 19.2724 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 5 | 21 | | 0.290824 | | 2 1 | 2 5 | 22 | | 0.954385 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 3 4 4 | 16 36 | (-) 1346 | -0.013455 | | 2 1 1 1 | 2 3 4 4 | 17 36 | (-) 1347 | 0.010776 | | 2 1 1 1 | 4 5 1 4 | 4 38 | (-) 1410 | 0.014920 | | 2 1 1 1 | 5 5 1 4 | 5 38 | (-) 1411 | -0.018709 | | 2 1 1 1 | 1 5 2 4 | 6 38 | (-) 1412 | 0.013080 | | 1 1 2 1 | 2 3 1 4 | 27 36 | (-) 1357 | 0.017556 | | 1 1 2 1 | 7 3 1 4 | 32 36 | (-) 1362 | 0.010454 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9984 Printed all single excitations greater than 0.199731 Printed all double excitations greater than 0.010364 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.4032 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2970 % Double Excitation Contribution (+/-): 0.5579 % / 1.1450 % ||T1||/||T2|| : 7.5974 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 | | -0.948696 | | 2 1 | 2 4 | 17 | | 0.270685 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 6 1 3 | 5 28 | (-) 1031 | -0.040193 | | 2 1 1 1 | 3 6 2 3 | 8 28 | (+) 1034 | -0.026623 | | 2 1 1 1 | 5 6 2 3 | 10 28 | (+) 1036 | 0.037558 | | 2 1 1 1 | 5 6 2 3 | 10 28 | (-) 1036 | -0.043038 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9894 Printed all single excitations greater than 0.198290 Printed all double excitations greater than 0.026100 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 3268 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 21 Start vector guessed from diagonal ... selected element no. 22 Start vector guessed from diagonal ... selected element no. 28 SYMMETRY CLASS NR. 3 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2731696668 7.4333247566 2 0.5328261404 14.4989368232 3 0.6618608910 18.0101509995 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -124.021079541368351 @@ 3 2 -123.761423067738050 @@ 3 3 -123.632388317090118 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.4333 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.6363 % Double Excitation Contribution : 2.3637 % ||T1||/||T2|| : 6.4271 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 5 | 21 | | 0.972099 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 3 3 4 | 15 36 | 1345 | -0.051023 | | 3 1 1 1 | 1 3 4 4 | 16 36 | 1346 | 0.055628 | | 3 1 1 1 | 2 3 4 4 | 17 36 | 1347 | -0.054687 | | 3 1 1 1 | 3 3 4 4 | 18 36 | 1348 | 0.043400 | | 3 1 1 1 | 5 5 1 4 | 5 38 | 1411 | 0.045339 | | 1 1 3 1 | 4 3 1 4 | 31 36 | 1361 | 0.031890 | | 4 2 1 1 | 1 2 3 4 | 5 17 | 2795 | 0.043400 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9801 Printed all single excitations greater than 0.197622 Printed all double excitations greater than 0.030748 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.4989 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.4932 % Double Excitation Contribution : 2.5068 % ||T1||/||T2|| : 6.2364 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 2 5 | 22 | | 0.971837 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 3 4 4 | 16 36 | 1346 | 0.124444 | | 3 1 1 1 | 4 5 1 4 | 4 38 | 1410 | -0.033068 | | 3 1 1 1 | 1 5 2 4 | 6 38 | 1412 | -0.038713 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9811 Printed all single excitations greater than 0.197477 Printed all double excitations greater than 0.031665 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 18.0102 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.9074 % Double Excitation Contribution : 5.0926 % ||T1||/||T2|| : 4.3170 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 | | -0.939991 | | 3 1 | 2 4 | 17 | | 0.216978 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 3 5 5 3 | 23 27 | 1011 | -0.056932 | | 3 1 1 1 | 5 6 1 3 | 5 28 | 1031 | 0.086953 | | 3 1 1 1 | 3 6 2 3 | 8 28 | 1034 | -0.047361 | | 3 1 1 1 | 5 6 2 3 | 10 28 | 1036 | 0.099407 | | 3 1 1 1 | 3 6 3 3 | 13 28 | 1039 | -0.047175 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9777 Printed all single excitations greater than 0.194841 Printed all double excitations greater than 0.045134 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 6498 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 21 Start vector guessed from diagonal ... selected element no. 22 Start vector guessed from diagonal ... selected element no. 28 SYMMETRY CLASS NR. 3 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1591135361 4.3296995643 2 0.4997224894 13.5981406573 3 0.6395567962 17.4032257049 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -124.135135672006825 @@ 3 2 -123.794526718730779 @@ 3 3 -123.654692411946158 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.3297 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.7367 % Double Excitation Contribution (+/-): 0.0528 % / 0.2105 % ||T1||/||T2|| : 19.4636 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 5 | 21 | | 0.952059 | | 3 1 | 2 5 | 22 | | -0.296176 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 3 4 4 | 16 36 | (-) 1346 | -0.020213 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9973 Printed all single excitations greater than 0.199737 Printed all double excitations greater than 0.010262 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.5981 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.7315 % Double Excitation Contribution (+/-): 0.0472 % / 0.2213 % ||T1||/||T2|| : 19.2724 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 5 | 21 | | 0.290824 | | 3 1 | 2 5 | 22 | | 0.954385 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 3 4 4 | 16 36 | (-) 1346 | -0.013455 | | 3 1 1 1 | 2 3 4 4 | 17 36 | (-) 1347 | 0.010776 | | 3 1 1 1 | 4 5 1 4 | 4 38 | (-) 1410 | 0.014920 | | 3 1 1 1 | 5 5 1 4 | 5 38 | (-) 1411 | -0.018709 | | 3 1 1 1 | 1 5 2 4 | 6 38 | (-) 1412 | 0.013080 | | 4 1 2 1 | 2 3 1 4 | 27 36 | (-) 1357 | 0.010454 | | 1 1 3 1 | 5 3 1 4 | 32 36 | (-) 1362 | 0.017556 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9984 Printed all single excitations greater than 0.199731 Printed all double excitations greater than 0.010364 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.4032 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2970 % Double Excitation Contribution (+/-): 0.5579 % / 1.1450 % ||T1||/||T2|| : 7.5974 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 | | -0.948696 | | 3 1 | 2 4 | 17 | | 0.270685 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 6 1 3 | 5 28 | (-) 1031 | -0.043038 | | 3 1 1 1 | 5 6 2 3 | 10 28 | (-) 1036 | -0.040193 | | 3 1 1 1 | 3 6 3 3 | 13 28 | (+) 1039 | -0.026623 | | 2 2 3 1 | 1 5 1 4 | 16 20 | (+) 2866 | -0.037558 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9894 Printed all single excitations greater than 0.198290 Printed all double excitations greater than 0.026100 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 2764 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 11 Start vector guessed from diagonal ... selected element no. 16 Start vector guessed from diagonal ... selected element no.801 SYMMETRY CLASS NR. 4 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5723090945 15.5733226560 2 0.5739252045 15.6172992477 3 0.8795541759 23.9338866149 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -123.721940113673668 @@ 4 2 -123.720324003613797 @@ 4 3 -123.414695032186472 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.5733 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.7417 % Double Excitation Contribution : 4.2583 % ||T1||/||T2|| : 4.7417 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 | 16 | | -0.668212 | | 3 2 | 1 1 | 11 | | 0.668212 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 3 3 4 | 6 36 | 2150 | -0.061526 | | 3 1 2 1 | 1 3 1 4 | 11 36 | 2155 | -0.061526 | | 3 1 2 1 | 1 8 1 5 | 11 52 | 2475 | 0.061526 | | 2 1 3 1 | 1 8 1 5 | 16 52 | 2480 | 0.061526 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9530 Printed all single excitations greater than 0.195695 Printed all double excitations greater than 0.041271 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.6173 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.1117 % Double Excitation Contribution : 4.8883 % ||T1||/||T2|| : 4.4110 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 | 16 | | 0.667259 | | 3 2 | 1 1 | 11 | | 0.667259 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 5 | 21 21 | 781 | 0.046343 | | 4 1 1 1 | 2 3 3 4 | 6 36 | 2150 | -0.070906 | | 3 1 2 1 | 1 3 1 4 | 11 36 | 2155 | -0.064260 | | 3 1 2 1 | 1 8 1 5 | 11 52 | 2475 | -0.064260 | | 2 1 3 1 | 1 8 1 5 | 16 52 | 2480 | -0.070906 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9544 Printed all single excitations greater than 0.195050 Printed all double excitations greater than 0.044219 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 23.9339 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 78.3036 % Double Excitation Contribution : 21.6964 % ||T1||/||T2|| : 1.8998 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 5 | 9 | | -0.871261 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 5 | 21 21 | 781 | -0.440395 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9762 Printed all single excitations greater than 0.176979 Printed all double excitations greater than 0.093159 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 5508 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 11 Start vector guessed from diagonal ... selected element no. 16 Start vector guessed from diagonal ... selected element no.*** SYMMETRY CLASS NR. 4 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5541798661 15.0800012582 2 0.5704708206 15.5233006797 3 0.8664478271 23.5772447217 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -123.740069342013953 @@ 4 2 -123.723778387533230 @@ 4 3 -123.427801381001544 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.0800 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6918 % Double Excitation Contribution (+/-): 0.3461 % / 0.9621 % ||T1||/||T2|| : 8.6857 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 | 16 | | 0.673506 | | 3 2 | 1 1 | 11 | | 0.673506 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 3 3 4 | 6 36 | (-) 2150 | 0.029174 | | 3 1 2 1 | 1 3 1 4 | 11 36 | (-) 2155 | 0.025839 | | 3 1 2 1 | 1 8 1 5 | 11 52 | (-) 2475 | 0.025839 | | 2 1 3 1 | 1 8 1 5 | 16 52 | (-) 2480 | 0.029174 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9541 Printed all single excitations greater than 0.198688 Printed all double excitations greater than 0.022875 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.5233 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4650 % Double Excitation Contribution (+/-): 0.3723 % / 1.1627 % ||T1||/||T2|| : 8.0091 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 | 16 | | 0.677605 | | 3 2 | 1 1 | 11 | | -0.677605 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 3 3 4 | 6 36 | (-) 2150 | -0.034523 | | 3 1 2 1 | 1 3 1 4 | 11 36 | (-) 2155 | -0.027768 | | 3 1 2 1 | 1 8 1 5 | 11 52 | (-) 2475 | 0.027768 | | 2 1 3 1 | 1 8 1 5 | 16 52 | (-) 2480 | 0.034523 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9603 Printed all single excitations greater than 0.198459 Printed all double excitations greater than 0.024779 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 23.5772 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.7000 % Double Excitation Contribution (+/-): 0.0514 % / 0.2486 % ||T1||/||T2|| : 18.2297 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 5 | 9 | | -0.972740 | +-----------------------------------------------------------------------------+ | 1 2 3 1 | 10 1 1 5 | 37 21 | (-) 797 | -0.013744 | | 3 1 1 2 | 1 1 5 1 | 21 26 | (-) 971 | 0.013744 | | 4 1 1 1 | 1 7 3 3 | 5 29 | (-) 2009 | -0.013369 | | 4 1 1 1 | 2 7 3 3 | 6 29 | (-) 2010 | 0.016745 | | 4 1 1 1 | 1 7 4 3 | 7 29 | (-) 2011 | -0.013997 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9733 Printed all single excitations greater than 0.199700 Printed all double excitations greater than 0.010955 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 65 Number of t2 amplitudes : 3837 Total number of amplitudes in ccsd : 3902 Iter. 1: Coupled cluster RSTAR energy : -124.2942492081252084 Iter. 1: Coupled cluster CCSD energy : -124.2984415397834539 Iter. 2: Coupled cluster CCSD energy : -124.3055677226568321 Iter. 3: Coupled cluster CCSD energy : -124.3056420472159971 Iter. 4: Coupled cluster CCSD energy : -124.3055472378335935 Iter. 5: Coupled cluster CCSD energy : -124.3055466694365947 Iter. 6: Coupled cluster CCSD energy : -124.3055306136095339 Iter. 7: Coupled cluster CCSD energy : -124.3055297974549802 Iter. 8: Coupled cluster CCSD energy : -124.3055297433445787 Iter. 9: Coupled cluster CCSD energy : -124.3055297484864923 CCSD energy converged to within 0.10D-07 is -124.305529748486 Final 2-norm of the CC vector function: 1.60327569D-06 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -124.0392872853 Total RSTAR energy: -124.2942492081 Total CCSD energy: -124.3055297485 +--------------------------------------------+ ! 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: 3902 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 0.3830894024 10.4243929168 2 0.5064884074 13.7822506505 3 0.5564650565 15.1421844525 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -123.922440346036709 @@ 1 2 -123.799041341128230 @@ 1 3 -123.749064691961792 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.4244 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.6143 % Double Excitation Contribution : 4.3857 % ||T1||/||T2|| : 4.6692 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 45 | | 0.973456 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 5 5 | 45 45 | 1035 | -0.056154 | | 1 1 1 1 | 2 1 5 5 | 46 45 | 1080 | 0.133899 | | 1 1 1 1 | 3 1 5 5 | 47 45 | 1126 | -0.058187 | | 2 1 2 1 | 2 1 1 5 | 57 45 | 1641 | -0.050104 | | 3 1 3 1 | 2 1 1 5 | 62 45 | 1936 | -0.050104 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9885 Printed all single excitations greater than 0.195565 Printed all double excitations greater than 0.041884 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.7823 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 26.9730 % Double Excitation Contribution : 73.0270 % ||T1||/||T2|| : 0.6077 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 4 5 | 48 | | 0.243671 | | 2 2 | 1 1 | 56 | | -0.312224 | | 3 3 | 1 1 | 61 | | 0.312224 | +-----------------------------------------------------------------------------+ | 2 2 1 1 | 1 1 5 5 | 21 21 | 2376 | -0.486643 | | 2 2 1 1 | 2 1 5 5 | 22 21 | 2397 | 0.338723 | | 3 3 1 1 | 1 1 5 5 | 21 21 | 3117 | 0.486643 | | 3 3 1 1 | 2 1 5 5 | 22 21 | 3138 | -0.338723 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9785 Printed all single excitations greater than 0.103871 Printed all double excitations greater than 0.170912 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.1422 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 42.3668 % Double Excitation Contribution : 57.6332 % ||T1||/||T2|| : 0.8574 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 5 | 46 | | 0.549257 | | 2 2 | 1 1 | 56 | | -0.214449 | | 3 3 | 1 1 | 61 | | -0.214449 | +-----------------------------------------------------------------------------+ | 2 2 1 1 | 1 1 5 5 | 21 21 | 2376 | -0.393692 | | 2 2 1 1 | 2 1 5 5 | 22 21 | 2397 | 0.343074 | | 3 3 1 1 | 1 1 5 5 | 21 21 | 3117 | -0.393692 | | 3 3 1 1 | 2 1 5 5 | 22 21 | 3138 | 0.343074 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9690 Printed all single excitations greater than 0.130180 Printed all double excitations greater than 0.151833 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 7739 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 0.3480985006 9.4722420433 2 0.4848480020 13.1933852661 3 0.5331562151 14.5079186131 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -123.957431247864761 @@ 1 2 -123.820681746477419 @@ 1 3 -123.772373533382520 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.4722 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1159 % Double Excitation Contribution (+/-): 0.1341 % / 0.7500 % ||T1||/||T2|| : 10.5883 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 45 | | 0.984002 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 5 5 | 46 45 | (-) 1080 | 0.046914 | | 1 1 1 1 | 3 1 5 5 | 47 45 | (-) 1126 | -0.032055 | | 2 1 2 1 | 1 1 1 5 | 56 45 | (-) 1585 | 0.020035 | | 2 1 2 1 | 2 1 1 5 | 57 45 | (-) 1641 | -0.024114 | | 3 1 3 1 | 1 1 1 5 | 61 45 | (-) 1875 | 0.020035 | | 3 1 3 1 | 2 1 1 5 | 62 45 | (-) 1936 | -0.024114 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9866 Printed all single excitations greater than 0.199114 Printed all double excitations greater than 0.018805 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.1934 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3553 % Double Excitation Contribution (+/-): 0.0401 % / 0.6046 % ||T1||/||T2|| : 12.4142 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 5 | 46 | | 0.984842 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 5 5 | 46 45 | (-) 1080 | 0.018902 | | 1 1 1 1 | 3 2 5 5 | 47 46 | (-) 1127 | -0.016316 | | 2 2 1 1 | 2 1 5 5 | 22 21 | (-) 2397 | -0.043582 | | 3 3 1 1 | 2 1 5 5 | 22 21 | (-) 3138 | -0.043581 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9871 Printed all single excitations greater than 0.199354 Printed all double excitations greater than 0.016059 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.5079 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5830 % Double Excitation Contribution (+/-): 0.5683 % / 0.8487 % ||T1||/||T2|| : 8.3409 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 | 56 | | 0.662995 | | 3 3 | 1 1 | 61 | | 0.662974 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 61 56 | (+) 1886 | -0.040317 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9385 Printed all single excitations greater than 0.198578 Printed all double excitations greater than 0.023808 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 3268 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 0.2725934737 7.4176457457 2 0.5227755455 14.2254462233 3 0.6700821310 18.2338623186 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -124.032936274795972 @@ 2 2 -123.782754203018158 @@ 2 3 -123.635447617495245 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.4176 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.3729 % Double Excitation Contribution : 4.6271 % ||T1||/||T2|| : 4.5400 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 5 | 21 | | 0.960511 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 3 3 4 | 15 36 | 1345 | -0.081575 | | 2 1 1 1 | 1 3 4 4 | 16 36 | 1346 | 0.076827 | | 2 1 1 1 | 2 3 4 4 | 17 36 | 1347 | -0.089201 | | 2 1 1 1 | 3 3 4 4 | 18 36 | 1348 | -0.058953 | | 2 1 1 1 | 5 5 1 4 | 5 38 | 1411 | 0.059728 | | 1 1 2 1 | 1 3 1 4 | 26 36 | 1356 | 0.045079 | | 4 3 1 1 | 1 2 3 4 | 5 17 | 2795 | 0.058953 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9776 Printed all single excitations greater than 0.195318 Printed all double excitations greater than 0.043021 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.2254 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.3832 % Double Excitation Contribution : 9.6168 % ||T1||/||T2|| : 3.0657 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 2 5 | 22 | | 0.936889 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 3 4 4 | 16 36 | 1346 | 0.263957 | | 2 1 1 1 | 4 5 1 4 | 4 38 | 1410 | -0.078690 | | 2 1 1 1 | 5 5 1 4 | 5 38 | 1411 | -0.064077 | | 2 1 1 1 | 1 5 2 4 | 6 38 | 1412 | -0.062165 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9806 Printed all single excitations greater than 0.190140 Printed all double excitations greater than 0.062022 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 18.2339 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.1881 % Double Excitation Contribution : 8.8119 % ||T1||/||T2|| : 3.2169 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 | | -0.906429 | | 2 1 | 2 4 | 17 | | 0.229688 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 6 1 3 | 5 28 | 1031 | 0.082974 | | 2 1 1 1 | 5 6 2 3 | 10 28 | 1036 | 0.067351 | | 2 1 1 1 | 5 3 3 4 | 15 36 | 1345 | -0.143076 | | 2 1 1 1 | 4 5 1 4 | 4 38 | 1410 | 0.082640 | | 1 1 2 1 | 1 3 1 4 | 26 36 | 1356 | 0.074591 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9585 Printed all single excitations greater than 0.190985 Printed all double excitations greater than 0.059370 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 6498 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 0.1656470217 4.5074847519 2 0.5035464119 13.7021948815 3 0.6473866332 17.6162864086 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -124.139882726742428 @@ 2 2 -123.801983336595072 @@ 2 3 -123.658143115278037 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.5075 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.5345 % Double Excitation Contribution (+/-): 0.0556 % / 0.4099 % ||T1||/||T2|| : 14.6219 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 5 | 21 | | 0.951381 | | 2 1 | 2 5 | 22 | | -0.295110 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 3 3 4 | 15 36 | (-) 1345 | 0.019122 | | 2 1 1 1 | 1 3 4 4 | 16 36 | (-) 1346 | -0.029562 | | 2 1 1 1 | 2 3 4 4 | 17 36 | (-) 1347 | 0.018892 | | 1 1 2 1 | 6 3 1 4 | 31 36 | (-) 1361 | -0.013908 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9970 Printed all single excitations greater than 0.199534 Printed all double excitations greater than 0.013646 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.7022 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2663 % Double Excitation Contribution (+/-): 0.0727 % / 0.6611 % ||T1||/||T2|| : 11.6314 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 5 | 21 | | 0.286774 | | 2 1 | 2 5 | 22 | | 0.953445 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 3 4 4 | 16 36 | (-) 1346 | -0.023601 | | 2 1 1 1 | 2 3 4 4 | 17 36 | (-) 1347 | 0.017655 | | 2 1 1 1 | 4 5 1 4 | 4 38 | (-) 1410 | 0.034222 | | 2 1 1 1 | 5 5 1 4 | 5 38 | (-) 1411 | -0.031609 | | 2 1 1 1 | 1 5 2 4 | 6 38 | (-) 1412 | 0.026093 | | 1 1 2 1 | 2 3 1 4 | 27 36 | (-) 1357 | 0.031635 | | 1 1 2 1 | 7 3 1 4 | 32 36 | (-) 1362 | 0.018192 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9982 Printed all single excitations greater than 0.199265 Printed all double excitations greater than 0.017132 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.6163 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.1979 % Double Excitation Contribution (+/-): 0.4709 % / 1.3312 % ||T1||/||T2|| : 7.3817 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 | | -0.941345 | | 2 1 | 2 4 | 17 | | 0.288006 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 6 1 3 | 5 28 | (-) 1031 | -0.033084 | | 2 1 1 1 | 5 6 2 3 | 10 28 | (+) 1036 | 0.028084 | | 2 1 1 1 | 5 6 2 3 | 10 28 | (-) 1036 | -0.035749 | | 2 1 1 1 | 4 3 1 4 | 4 36 | (+) 1334 | 0.030472 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9865 Printed all single excitations greater than 0.198190 Printed all double excitations greater than 0.026849 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 3268 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 0.2725934737 7.4176457457 2 0.5227755455 14.2254462233 3 0.6700821310 18.2338623186 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -124.032936274795972 @@ 3 2 -123.782754203018172 @@ 3 3 -123.635447617495259 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.4176 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.3729 % Double Excitation Contribution : 4.6271 % ||T1||/||T2|| : 4.5400 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 5 | 21 | | 0.960511 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 3 3 4 | 15 36 | 1345 | -0.081575 | | 3 1 1 1 | 1 3 4 4 | 16 36 | 1346 | 0.076827 | | 3 1 1 1 | 2 3 4 4 | 17 36 | 1347 | -0.089201 | | 3 1 1 1 | 3 3 4 4 | 18 36 | 1348 | 0.058953 | | 3 1 1 1 | 5 5 1 4 | 5 38 | 1411 | 0.059728 | | 1 1 3 1 | 4 3 1 4 | 31 36 | 1361 | 0.045079 | | 4 2 1 1 | 1 2 3 4 | 5 17 | 2795 | 0.058953 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9776 Printed all single excitations greater than 0.195318 Printed all double excitations greater than 0.043021 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.2254 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.3832 % Double Excitation Contribution : 9.6168 % ||T1||/||T2|| : 3.0657 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 2 5 | 22 | | 0.936889 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 3 4 4 | 16 36 | 1346 | 0.263957 | | 3 1 1 1 | 4 5 1 4 | 4 38 | 1410 | -0.078690 | | 3 1 1 1 | 5 5 1 4 | 5 38 | 1411 | -0.064077 | | 3 1 1 1 | 1 5 2 4 | 6 38 | 1412 | -0.062165 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9806 Printed all single excitations greater than 0.190140 Printed all double excitations greater than 0.062022 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 18.2339 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.1881 % Double Excitation Contribution : 8.8119 % ||T1||/||T2|| : 3.2169 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 | | -0.906429 | | 3 1 | 2 4 | 17 | | 0.229688 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 6 1 3 | 5 28 | 1031 | 0.067351 | | 3 1 1 1 | 5 6 2 3 | 10 28 | 1036 | 0.082974 | | 3 1 1 1 | 5 3 3 4 | 15 36 | 1345 | -0.143076 | | 3 1 1 1 | 4 5 1 4 | 4 38 | 1410 | 0.082640 | | 1 1 3 1 | 4 3 1 4 | 31 36 | 1361 | 0.074591 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9585 Printed all single excitations greater than 0.190985 Printed all double excitations greater than 0.059370 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 6498 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 0.1656470217 4.5074847519 2 0.5035464119 13.7021948815 3 0.6473866332 17.6162864086 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -124.139882726742428 @@ 3 2 -123.801983336595072 @@ 3 3 -123.658143115278037 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.5075 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.5345 % Double Excitation Contribution (+/-): 0.0556 % / 0.4099 % ||T1||/||T2|| : 14.6219 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 5 | 21 | | 0.951381 | | 3 1 | 2 5 | 22 | | -0.295110 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 3 3 4 | 15 36 | (-) 1345 | 0.019122 | | 3 1 1 1 | 1 3 4 4 | 16 36 | (-) 1346 | -0.029562 | | 3 1 1 1 | 2 3 4 4 | 17 36 | (-) 1347 | 0.018892 | | 4 1 2 1 | 1 3 1 4 | 26 36 | (-) 1356 | -0.013908 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9970 Printed all single excitations greater than 0.199534 Printed all double excitations greater than 0.013646 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.7022 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2663 % Double Excitation Contribution (+/-): 0.0727 % / 0.6611 % ||T1||/||T2|| : 11.6314 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 5 | 21 | | 0.286774 | | 3 1 | 2 5 | 22 | | 0.953445 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 3 4 4 | 16 36 | (-) 1346 | -0.023601 | | 3 1 1 1 | 2 3 4 4 | 17 36 | (-) 1347 | 0.017655 | | 3 1 1 1 | 4 5 1 4 | 4 38 | (-) 1410 | 0.034222 | | 3 1 1 1 | 5 5 1 4 | 5 38 | (-) 1411 | -0.031609 | | 3 1 1 1 | 1 5 2 4 | 6 38 | (-) 1412 | 0.026093 | | 4 1 2 1 | 2 3 1 4 | 27 36 | (-) 1357 | 0.018192 | | 1 1 3 1 | 5 3 1 4 | 32 36 | (-) 1362 | 0.031635 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9982 Printed all single excitations greater than 0.199265 Printed all double excitations greater than 0.017132 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.6163 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.1979 % Double Excitation Contribution (+/-): 0.4709 % / 1.3312 % ||T1||/||T2|| : 7.3817 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 | | -0.941345 | | 3 1 | 2 4 | 17 | | 0.288006 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 6 1 3 | 5 28 | (-) 1031 | -0.035749 | | 3 1 1 1 | 5 6 2 3 | 10 28 | (-) 1036 | -0.033084 | | 3 1 1 1 | 4 3 1 4 | 4 36 | (+) 1334 | 0.030472 | | 2 2 3 1 | 1 5 1 4 | 16 20 | (+) 2866 | -0.028084 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9865 Printed all single excitations greater than 0.198190 Printed all double excitations greater than 0.026849 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 2764 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 0.5064864415 13.7821971565 2 0.5733389103 15.6013453703 3 0.5896460910 16.0450863295 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -123.799043306997348 @@ 4 2 -123.732190838199713 @@ 4 3 -123.715883657509906 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.7822 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 18.2714 % Double Excitation Contribution : 81.7286 % ||T1||/||T2|| : 0.4728 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 | 16 | | -0.256976 | | 3 2 | 1 1 | 11 | | -0.256976 | | 4 1 | 1 5 | 9 | | -0.200547 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 5 | 21 21 | 781 | -0.801078 | | 3 2 1 1 | 2 1 5 5 | 22 21 | 782 | 0.278778 | | 3 2 1 1 | 1 2 5 5 | 21 22 | 819 | 0.278778 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9846 Printed all single excitations greater than 0.085490 Printed all double excitations greater than 0.180808 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.6013 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.7404 % Double Excitation Contribution : 5.2596 % ||T1||/||T2|| : 4.2441 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 | 16 | | -0.661783 | | 3 2 | 1 1 | 11 | | 0.661783 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 3 3 4 | 6 36 | 2150 | -0.058015 | | 3 1 2 1 | 1 3 1 4 | 11 36 | 2155 | -0.058015 | | 3 1 2 1 | 1 8 1 5 | 11 52 | 2475 | 0.058015 | | 2 1 3 1 | 1 8 1 5 | 16 52 | 2480 | 0.058015 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9431 Printed all single excitations greater than 0.194669 Printed all double excitations greater than 0.045868 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.0451 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 78.2751 % Double Excitation Contribution : 21.7249 % ||T1||/||T2|| : 1.8982 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 | 16 | | 0.597750 | | 3 2 | 1 1 | 11 | | 0.597750 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 5 | 21 21 | 781 | -0.371303 | | 3 2 1 1 | 2 1 5 5 | 22 21 | 782 | 0.122620 | | 3 2 1 1 | 1 2 5 5 | 21 22 | 819 | 0.122620 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9394 Printed all single excitations greater than 0.176946 Printed all double excitations greater than 0.093220 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 5508 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 0.4925951218 13.4041951189 2 0.5544630812 15.0877079328 3 0.5842617956 15.8985721991 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -123.812934626699587 @@ 4 2 -123.751066667287162 @@ 4 3 -123.721267952891083 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.4042 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 34.4493 % Double Excitation Contribution (+/-): 0.5853 % / 64.9653 % ||T1||/||T2|| : 0.7249 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 | 16 | | 0.399495 | | 3 2 | 1 1 | 11 | | -0.399495 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 5 | 21 21 | (-) 781 | 0.712814 | | 3 2 1 1 | 2 1 5 5 | 22 21 | (-) 782 | -0.250252 | | 3 2 1 1 | 1 2 5 5 | 21 22 | (-) 819 | -0.250252 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9760 Printed all single excitations greater than 0.117387 Printed all double excitations greater than 0.161927 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.0877 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4427 % Double Excitation Contribution (+/-): 0.3468 % / 1.2105 % ||T1||/||T2|| : 7.9508 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 | 16 | | 0.669854 | | 3 2 | 1 1 | 11 | | 0.669854 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 3 3 4 | 6 36 | (-) 2150 | 0.027931 | | 2 1 3 1 | 1 8 1 5 | 16 52 | (-) 2480 | 0.027931 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9481 Printed all single excitations greater than 0.198437 Printed all double excitations greater than 0.024958 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.8986 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.3114 % Double Excitation Contribution (+/-): 0.3422 % / 5.3464 % ||T1||/||T2|| : 4.0717 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 | 16 | | 0.659567 | | 3 2 | 1 1 | 11 | | -0.659567 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 5 | 21 21 | (-) 781 | -0.178996 | | 3 2 1 1 | 2 1 5 5 | 22 21 | (-) 782 | 0.059575 | | 3 2 1 1 | 1 2 5 5 | 21 22 | (-) 819 | 0.059575 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9535 Printed all single excitations greater than 0.194228 Printed all double excitations greater than 0.047702 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 65 Number of t2 amplitudes : 3837 Total number of amplitudes in ccsd : 3902 Iter. 1: Coupled cluster RSTAR energy : -124.3055297484864923 Iter. 1: Coupled cluster CC3 energy : -124.3110911604062068 Iter. 2: Coupled cluster CC3 energy : -124.3109187965278295 Iter. 3: Coupled cluster CC3 energy : -124.3112462360564052 Iter. 4: Coupled cluster CC3 energy : -124.3112879434833928 Iter. 5: Coupled cluster CC3 energy : -124.3112861254698345 Iter. 6: Coupled cluster CC3 energy : -124.3112858208059777 Iter. 7: Coupled cluster CC3 energy : -124.3112858863121346 Iter. 8: Coupled cluster CC3 energy : -124.3112858672643455 Iter. 9: Coupled cluster CC3 energy : -124.3112858748369405 CC3 energy converged to within 0.10D-07 is -124.311285874837 Final 2-norm of the CC vector function: 2.81048418D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -124.0392872853 Total RSTAR energy: -124.3055297485 Total CC3 energy: -124.3112858748 +--------------------------------------------+ ! 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: 3902 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= 0.556465 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3778854757 10.2827868653 2 0.4791720527 13.0389348298 3 0.5317311678 14.4691411038 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -123.933400399186823 @@ 1 2 -123.832113822097426 @@ 1 3 -123.779554707024573 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.2828 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.9249 % Double Excitation Contribution : 5.0751 % ||T1||/||T2|| : 4.3248 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 45 | | 0.970357 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 5 5 | 45 45 | 1035 | -0.062098 | | 1 1 1 1 | 2 1 5 5 | 46 45 | 1080 | 0.138049 | | 1 1 1 1 | 3 1 5 5 | 47 45 | 1126 | -0.058274 | | 2 1 2 1 | 1 1 1 5 | 56 45 | 1585 | 0.049093 | | 2 1 2 1 | 2 1 1 5 | 57 45 | 1641 | -0.057208 | | 3 1 3 1 | 1 1 1 5 | 61 45 | 1875 | 0.049093 | | 3 1 3 1 | 2 1 1 5 | 62 45 | 1936 | -0.057208 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9896 Printed all single excitations greater than 0.194859 Printed all double excitations greater than 0.045056 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.0389 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 17.5737 % Double Excitation Contribution : 82.4263 % ||T1||/||T2|| : 0.4617 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 4 5 | 48 | | 0.236293 | | 2 2 | 1 1 | 56 | | -0.235350 | | 3 3 | 1 1 | 61 | | 0.235350 | +-----------------------------------------------------------------------------+ | 2 2 1 1 | 1 1 5 5 | 21 21 | 2376 | -0.523798 | | 2 2 1 1 | 2 1 5 5 | 22 21 | 2397 | 0.353469 | | 3 3 1 1 | 1 1 5 5 | 21 21 | 3117 | 0.523798 | | 3 3 1 1 | 2 1 5 5 | 22 21 | 3138 | -0.353469 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9825 Printed all single excitations greater than 0.083842 Printed all double excitations greater than 0.181578 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.4691 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 17.9968 % Double Excitation Contribution : 82.0032 % ||T1||/||T2|| : 0.4685 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 5 | 46 | | 0.322202 | | 1 1 | 3 5 | 47 | | 0.121819 | | 2 2 | 1 1 | 56 | | -0.161773 | | 3 3 | 1 1 | 61 | | -0.161773 | +-----------------------------------------------------------------------------+ | 2 2 1 1 | 1 1 5 5 | 21 21 | 2376 | -0.507584 | | 2 2 1 1 | 2 1 5 5 | 22 21 | 2397 | 0.368398 | | 3 3 1 1 | 1 1 5 5 | 21 21 | 3117 | -0.507584 | | 3 3 1 1 | 2 1 5 5 | 22 21 | 3138 | 0.368398 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9786 Printed all single excitations greater than 0.084845 Printed all double excitations greater than 0.181111 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= 0.531731 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.377964 10.284918 2 0.479421 13.045705 3 0.531958 14.475301 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= 0.531958 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.377963 10.284902 2 0.479419 13.045654 3 0.531956 14.475257 Converged root to diff. 0.000002 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 3 -123.779329946749968 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.2849 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.9302 % Double Excitation Contribution : 5.0698 % ||T1||/||T2|| : 4.3272 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 45 | | 0.970381 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 5 5 | 45 45 | 1035 | -0.062042 | | 1 1 1 1 | 2 1 5 5 | 46 45 | 1080 | 0.138011 | | 1 1 1 1 | 3 1 5 5 | 47 45 | 1126 | -0.058287 | | 2 1 2 1 | 1 1 1 5 | 56 45 | 1585 | 0.049039 | | 2 1 2 1 | 2 1 1 5 | 57 45 | 1641 | -0.057163 | | 3 1 3 1 | 1 1 1 5 | 61 45 | 1875 | 0.049039 | | 3 1 3 1 | 2 1 1 5 | 62 45 | 1936 | -0.057163 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9896 Printed all single excitations greater than 0.194864 Printed all double excitations greater than 0.045032 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.0457 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 17.6046 % Double Excitation Contribution : 82.3954 % ||T1||/||T2|| : 0.4622 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 4 5 | 48 | | 0.236460 | | 2 2 | 1 1 | 56 | | -0.235578 | | 3 3 | 1 1 | 61 | | 0.235578 | +-----------------------------------------------------------------------------+ | 2 2 1 1 | 1 1 5 5 | 21 21 | 2376 | -0.523630 | | 2 2 1 1 | 2 1 5 5 | 22 21 | 2397 | 0.353517 | | 3 3 1 1 | 1 1 5 5 | 21 21 | 3117 | 0.523630 | | 3 3 1 1 | 2 1 5 5 | 22 21 | 3138 | -0.353517 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9825 Printed all single excitations greater than 0.083916 Printed all double excitations greater than 0.181544 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.4753 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 18.1414 % Double Excitation Contribution : 81.8586 % ||T1||/||T2|| : 0.4708 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 5 | 46 | | 0.323716 | | 1 1 | 3 5 | 47 | | 0.121771 | | 2 2 | 1 1 | 56 | | -0.162426 | | 3 3 | 1 1 | 61 | | -0.162426 | +-----------------------------------------------------------------------------+ | 2 2 1 1 | 1 1 5 5 | 21 21 | 2376 | -0.506914 | | 2 2 1 1 | 2 1 5 5 | 22 21 | 2397 | 0.368351 | | 3 3 1 1 | 1 1 5 5 | 21 21 | 3117 | -0.506914 | | 3 3 1 1 | 2 1 5 5 | 22 21 | 3138 | 0.368351 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9786 Printed all single excitations greater than 0.085185 Printed all double excitations greater than 0.180952 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= 0.479419 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.378125 10.289318 2 0.479926 13.059438 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= 0.479926 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.378124 10.289283 2 0.479922 13.059330 Converged root to diff. 0.000004 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -123.831364330506943 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.2893 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.9437 % Double Excitation Contribution : 5.0563 % ||T1||/||T2|| : 4.3333 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 45 | | 0.970446 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 5 5 | 45 45 | 1035 | -0.061920 | | 1 1 1 1 | 2 1 5 5 | 46 45 | 1080 | 0.137934 | | 1 1 1 1 | 3 1 5 5 | 47 45 | 1126 | -0.058291 | | 2 1 2 1 | 1 1 1 5 | 56 45 | 1585 | 0.048869 | | 2 1 2 1 | 2 1 1 5 | 57 45 | 1641 | -0.057020 | | 3 1 3 1 | 1 1 1 5 | 61 45 | 1875 | 0.048869 | | 3 1 3 1 | 2 1 1 5 | 62 45 | 1936 | -0.057020 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9896 Printed all single excitations greater than 0.194878 Printed all double excitations greater than 0.044972 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.0593 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 17.6969 % Double Excitation Contribution : 82.3031 % ||T1||/||T2|| : 0.4637 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 4 5 | 48 | | 0.236681 | | 2 2 | 1 1 | 56 | | -0.236381 | | 3 3 | 1 1 | 61 | | 0.236381 | +-----------------------------------------------------------------------------+ | 2 2 1 1 | 1 1 5 5 | 21 21 | 2376 | -0.523200 | | 2 2 1 1 | 2 1 5 5 | 22 21 | 2397 | 0.353524 | | 3 3 1 1 | 1 1 5 5 | 21 21 | 3117 | 0.523200 | | 3 3 1 1 | 2 1 5 5 | 22 21 | 3138 | -0.353524 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9824 Printed all single excitations greater than 0.084135 Printed all double excitations greater than 0.181442 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.378124 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.378417 10.297262 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.378417 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.378417 10.297243 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 -123.932869156346030 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.2972 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.9671 % Double Excitation Contribution : 5.0329 % ||T1||/||T2|| : 4.3439 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 45 | | 0.970554 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 5 5 | 45 45 | 1035 | -0.061734 | | 1 1 1 1 | 2 1 5 5 | 46 45 | 1080 | 0.137823 | | 1 1 1 1 | 3 1 5 5 | 47 45 | 1126 | -0.058308 | | 2 1 2 1 | 1 1 1 5 | 56 45 | 1585 | 0.048568 | | 2 1 2 1 | 2 1 1 5 | 57 45 | 1641 | -0.056774 | | 3 1 3 1 | 1 1 1 5 | 61 45 | 1875 | 0.048568 | | 3 1 3 1 | 2 1 1 5 | 62 45 | 1936 | -0.056774 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9896 Printed all single excitations greater than 0.194902 Printed all double excitations greater than 0.044868 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 7739 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= 0.533156 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3429547245 9.3322727743 2 0.4846193696 13.1871638628 3 0.5353792167 14.5684095633 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -123.968331150362928 @@ 1 2 -123.826666505200194 @@ 1 3 -123.775906658149069 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.3323 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9644 % Double Excitation Contribution (+/-): 0.1627 % / 0.8728 % ||T1||/||T2|| : 9.7757 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 45 | | 0.983515 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 5 5 | 46 45 | (-) 1080 | 0.048056 | | 1 1 1 1 | 3 1 5 5 | 47 45 | (-) 1126 | -0.032592 | | 2 1 2 1 | 1 1 1 5 | 56 45 | (-) 1585 | 0.023793 | | 2 1 2 1 | 2 1 1 5 | 57 45 | (-) 1641 | -0.027417 | | 3 1 3 1 | 1 1 1 5 | 61 45 | (-) 1875 | 0.023793 | | 3 1 3 1 | 2 1 1 5 | 62 45 | (-) 1936 | -0.027417 | | 1 2 2 1 | 1 1 1 5 | 26 21 | (-) 2491 | -0.020530 | | 1 3 3 1 | 1 1 1 5 | 28 21 | (-) 3285 | -0.020530 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9870 Printed all single excitations greater than 0.198962 Printed all double excitations greater than 0.020353 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.1872 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2674 % Double Excitation Contribution (+/-): 0.0477 % / 0.6849 % ||T1||/||T2|| : 11.6403 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 5 | 46 | | 0.985156 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 5 5 | 46 45 | (-) 1080 | 0.020471 | | 2 2 1 1 | 2 1 5 5 | 22 21 | (-) 2397 | -0.045997 | | 3 3 1 1 | 2 1 5 5 | 22 21 | (-) 3138 | -0.045997 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9875 Printed all single excitations greater than 0.199266 Printed all double excitations greater than 0.017119 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.5684 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.1244 % Double Excitation Contribution (+/-): 0.8266 % / 1.0490 % ||T1||/||T2|| : 7.2330 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 | 56 | | 0.661101 | | 2 2 | 2 1 | 57 | | -0.200040 | | 3 3 | 1 1 | 61 | | 0.661086 | | 3 3 | 2 1 | 62 | | -0.200036 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 1 1 5 | 56 45 | (-) 1585 | -0.028284 | | 3 1 3 1 | 1 1 1 5 | 61 45 | (-) 1875 | -0.028283 | | 3 2 3 2 | 1 1 1 1 | 61 56 | (+) 1886 | -0.053220 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9791 Printed all single excitations greater than 0.198116 Printed all double excitations greater than 0.027390 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= 0.535379 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.342950 9.332132 2 0.484619 13.187145 3 0.535385 14.568563 Converged root to diff. -0.000006 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 3 -123.775901022922980 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.3321 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9644 % Double Excitation Contribution (+/-): 0.1627 % / 0.8728 % ||T1||/||T2|| : 9.7757 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 45 | | 0.983515 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 5 5 | 46 45 | (-) 1080 | 0.048056 | | 1 1 1 1 | 3 1 5 5 | 47 45 | (-) 1126 | -0.032592 | | 2 1 2 1 | 1 1 1 5 | 56 45 | (-) 1585 | 0.023793 | | 2 1 2 1 | 2 1 1 5 | 57 45 | (-) 1641 | -0.027417 | | 3 1 3 1 | 1 1 1 5 | 61 45 | (-) 1875 | 0.023793 | | 3 1 3 1 | 2 1 1 5 | 62 45 | (-) 1936 | -0.027417 | | 1 2 2 1 | 1 1 1 5 | 26 21 | (-) 2491 | -0.020530 | | 1 3 3 1 | 1 1 1 5 | 28 21 | (-) 3285 | -0.020530 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9870 Printed all single excitations greater than 0.198962 Printed all double excitations greater than 0.020353 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.1871 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2674 % Double Excitation Contribution (+/-): 0.0477 % / 0.6849 % ||T1||/||T2|| : 11.6403 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 5 | 46 | | 0.985157 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 5 5 | 46 45 | (-) 1080 | 0.020472 | | 2 2 1 1 | 2 1 5 5 | 22 21 | (-) 2397 | -0.045997 | | 3 3 1 1 | 2 1 5 5 | 22 21 | (-) 3138 | -0.045997 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9875 Printed all single excitations greater than 0.199266 Printed all double excitations greater than 0.017119 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.5686 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.1244 % Double Excitation Contribution (+/-): 0.8266 % / 1.0490 % ||T1||/||T2|| : 7.2330 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 | 56 | | 0.661102 | | 2 2 | 2 1 | 57 | | -0.200041 | | 3 3 | 1 1 | 61 | | 0.661087 | | 3 3 | 2 1 | 62 | | -0.200037 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 1 1 5 | 56 45 | (-) 1585 | -0.028284 | | 3 1 3 1 | 1 1 1 5 | 61 45 | (-) 1875 | -0.028283 | | 3 2 3 2 | 1 1 1 1 | 61 56 | (+) 1886 | -0.053220 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9791 Printed all single excitations greater than 0.198116 Printed all double excitations greater than 0.027390 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= 0.484619 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.343101 9.336240 2 0.484645 13.187867 Converged root to diff. -0.000027 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -123.826640652928532 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.3362 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9667 % Double Excitation Contribution (+/-): 0.1622 % / 0.8711 % ||T1||/||T2|| : 9.7866 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 45 | | 0.983526 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 5 5 | 46 45 | (-) 1080 | 0.048035 | | 1 1 1 1 | 3 1 5 5 | 47 45 | (-) 1126 | -0.032586 | | 2 1 2 1 | 1 1 1 5 | 56 45 | (-) 1585 | 0.023739 | | 2 1 2 1 | 2 1 1 5 | 57 45 | (-) 1641 | -0.027371 | | 3 1 3 1 | 1 1 1 5 | 61 45 | (-) 1875 | 0.023739 | | 3 1 3 1 | 2 1 1 5 | 62 45 | (-) 1936 | -0.027371 | | 1 2 2 1 | 1 1 1 5 | 26 21 | (-) 2491 | -0.020497 | | 1 3 3 1 | 1 1 1 5 | 28 21 | (-) 3285 | -0.020497 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9870 Printed all single excitations greater than 0.198964 Printed all double excitations greater than 0.020330 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.1879 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2681 % Double Excitation Contribution (+/-): 0.0475 % / 0.6843 % ||T1||/||T2|| : 11.6463 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 5 | 46 | | 0.985159 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 5 5 | 46 45 | (-) 1080 | 0.020457 | | 2 2 1 1 | 2 1 5 5 | 22 21 | (-) 2397 | -0.045987 | | 3 3 1 1 | 2 1 5 5 | 22 21 | (-) 3138 | -0.045987 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9875 Printed all single excitations greater than 0.199267 Printed all double excitations greater than 0.017110 Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.343101 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.343501 9.347131 Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.343501 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.343500 9.347110 Converged root to diff. 0.000001 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -123.967785900841221 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.3471 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9744 % Double Excitation Contribution (+/-): 0.1607 % / 0.8649 % ||T1||/||T2|| : 9.8236 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 45 | | 0.983544 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 5 5 | 46 45 | (-) 1080 | 0.047979 | | 1 1 1 1 | 3 1 5 5 | 47 45 | (-) 1126 | -0.032577 | | 2 1 2 1 | 1 1 1 5 | 56 45 | (-) 1585 | 0.023531 | | 2 1 2 1 | 2 1 1 5 | 57 45 | (-) 1641 | -0.027209 | | 3 1 3 1 | 1 1 1 5 | 61 45 | (-) 1875 | 0.023531 | | 3 1 3 1 | 2 1 1 5 | 62 45 | (-) 1936 | -0.027209 | | 1 2 2 1 | 1 1 1 5 | 26 21 | (-) 2491 | -0.020344 | | 1 3 3 1 | 1 1 1 5 | 28 21 | (-) 3285 | -0.020344 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9870 Printed all single excitations greater than 0.198972 Printed all double excitations greater than 0.020254 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 3268 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= 0.670082 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2695024776 7.3335354648 2 0.5205190038 14.1640426021 3 0.6599807442 17.9589896014 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -124.041783397188439 @@ 2 2 -123.790766870994858 @@ 2 3 -123.651305130642768 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.3335 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.8617 % Double Excitation Contribution : 5.1383 % ||T1||/||T2|| : 4.2967 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 5 | 21 | | 0.958822 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 3 3 4 | 15 36 | 1345 | -0.089474 | | 2 1 1 1 | 1 3 4 4 | 16 36 | 1346 | 0.079852 | | 2 1 1 1 | 2 3 4 4 | 17 36 | 1347 | -0.091348 | | 2 1 1 1 | 3 3 4 4 | 18 36 | 1348 | -0.059218 | | 2 1 1 1 | 5 5 1 4 | 5 38 | 1411 | 0.059019 | | 1 1 2 1 | 1 3 1 4 | 26 36 | 1356 | 0.054295 | | 4 3 1 1 | 1 2 3 4 | 5 17 | 2795 | 0.059218 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9775 Printed all single excitations greater than 0.194794 Printed all double excitations greater than 0.045336 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.1640 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.2477 % Double Excitation Contribution : 10.7523 % ||T1||/||T2|| : 2.8810 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 2 5 | 22 | | 0.931669 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 3 4 4 | 16 36 | 1346 | 0.279173 | | 2 1 1 1 | 4 5 1 4 | 4 38 | 1410 | -0.084208 | | 2 1 1 1 | 5 5 1 4 | 5 38 | 1411 | -0.068266 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9786 Printed all single excitations greater than 0.188942 Printed all double excitations greater than 0.065581 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.9590 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 29.9609 % Double Excitation Contribution : 70.0391 % ||T1||/||T2|| : 0.6540 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 | 26 | | -0.306327 | | 2 1 | 1 4 | 16 | | -0.425818 | | 2 1 | 2 4 | 17 | | 0.118559 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 3 3 4 | 15 36 | 1345 | -0.721733 | | 2 1 1 1 | 4 5 1 4 | 4 38 | 1410 | 0.360181 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9695 Printed all single excitations greater than 0.109473 Printed all double excitations greater than 0.167379 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= 0.659981 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.269525 7.334137 2 0.520533 14.164424 3 0.660092 17.962030 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= 0.660092 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.269524 7.334130 2 0.520533 14.164420 3 0.660091 17.961998 Converged root to diff. 0.000001 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 3 -123.651194559823736 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.3341 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.8625 % Double Excitation Contribution : 5.1375 % ||T1||/||T2|| : 4.2970 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 5 | 21 | | 0.958822 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 3 3 4 | 15 36 | 1345 | -0.089451 | | 2 1 1 1 | 1 3 4 4 | 16 36 | 1346 | 0.079841 | | 2 1 1 1 | 2 3 4 4 | 17 36 | 1347 | -0.091344 | | 2 1 1 1 | 3 3 4 4 | 18 36 | 1348 | -0.059220 | | 2 1 1 1 | 5 5 1 4 | 5 38 | 1411 | 0.059024 | | 1 1 2 1 | 1 3 1 4 | 26 36 | 1356 | 0.054285 | | 4 3 1 1 | 1 2 3 4 | 5 17 | 2795 | 0.059220 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9775 Printed all single excitations greater than 0.194795 Printed all double excitations greater than 0.045332 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.1644 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.2485 % Double Excitation Contribution : 10.7515 % ||T1||/||T2|| : 2.8811 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 2 5 | 22 | | 0.931672 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 3 4 4 | 16 36 | 1346 | 0.279166 | | 2 1 1 1 | 4 5 1 4 | 4 38 | 1410 | -0.084193 | | 2 1 1 1 | 5 5 1 4 | 5 38 | 1411 | -0.068260 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9786 Printed all single excitations greater than 0.188943 Printed all double excitations greater than 0.065579 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.9620 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 30.3485 % Double Excitation Contribution : 69.6515 % ||T1||/||T2|| : 0.6601 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 | 26 | | -0.306464 | | 2 1 | 1 4 | 16 | | -0.430016 | | 2 1 | 2 4 | 17 | | 0.119644 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 3 3 4 | 15 36 | 1345 | -0.719451 | | 2 1 1 1 | 4 5 1 4 | 4 38 | 1410 | 0.359273 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9695 Printed all single excitations greater than 0.110179 Printed all double excitations greater than 0.166915 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= 0.520533 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.269840 7.342717 2 0.520735 14.169914 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= 0.520735 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.269839 7.342706 2 0.520735 14.169907 Converged root to diff. 0.000000 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -123.790551367539777 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.3427 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.8889 % Double Excitation Contribution : 5.1111 % ||T1||/||T2|| : 4.3087 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 5 | 21 | | 0.958917 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 3 3 4 | 15 36 | 1345 | -0.089049 | | 2 1 1 1 | 1 3 4 4 | 16 36 | 1346 | 0.079737 | | 2 1 1 1 | 2 3 4 4 | 17 36 | 1347 | -0.091288 | | 2 1 1 1 | 3 3 4 4 | 18 36 | 1348 | -0.059204 | | 2 1 1 1 | 5 5 1 4 | 5 38 | 1411 | 0.059018 | | 1 1 2 1 | 1 3 1 4 | 26 36 | 1356 | 0.053806 | | 4 3 1 1 | 1 2 3 4 | 5 17 | 2795 | 0.059204 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9775 Printed all single excitations greater than 0.194822 Printed all double excitations greater than 0.045215 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.1699 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.3000 % Double Excitation Contribution : 10.7000 % ||T1||/||T2|| : 2.8889 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 2 5 | 22 | | 0.931905 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 3 4 4 | 16 36 | 1346 | 0.278488 | | 2 1 1 1 | 4 5 1 4 | 4 38 | 1410 | -0.084047 | | 2 1 1 1 | 5 5 1 4 | 5 38 | 1411 | -0.068119 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9786 Printed all single excitations greater than 0.188997 Printed all double excitations greater than 0.065422 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.269839 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.270325 7.355931 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.270325 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.270325 7.355909 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 -124.040961188000296 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.3559 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.9286 % Double Excitation Contribution : 5.0714 % ||T1||/||T2|| : 4.3265 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 5 | 21 | | 0.959065 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 3 3 4 | 15 36 | 1345 | -0.088437 | | 2 1 1 1 | 1 3 4 4 | 16 36 | 1346 | 0.079590 | | 2 1 1 1 | 2 3 4 4 | 17 36 | 1347 | -0.091200 | | 2 1 1 1 | 3 3 4 4 | 18 36 | 1348 | -0.059170 | | 2 1 1 1 | 5 5 1 4 | 5 38 | 1411 | 0.059004 | | 1 1 2 1 | 1 3 1 4 | 26 36 | 1356 | 0.053097 | | 4 3 1 1 | 1 2 3 4 | 5 17 | 2795 | 0.059170 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9775 Printed all single excitations greater than 0.194863 Printed all double excitations greater than 0.045039 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 6498 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= 0.647387 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1644541889 4.4750261180 2 0.5012203739 13.6389001684 3 0.6443960850 17.5349094527 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -124.146831685977489 @@ 2 2 -123.810065500923002 @@ 2 3 -123.666889789822960 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.4750 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4672 % Double Excitation Contribution (+/-): 0.0644 % / 0.4684 % ||T1||/||T2|| : 13.6636 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 5 | 21 | | 0.952492 | | 2 1 | 2 5 | 22 | | -0.290713 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 3 3 4 | 15 36 | (-) 1345 | 0.021530 | | 2 1 1 1 | 1 3 4 4 | 16 36 | (-) 1346 | -0.030545 | | 2 1 1 1 | 2 3 4 4 | 17 36 | (-) 1347 | 0.019626 | | 1 1 2 1 | 6 3 1 4 | 31 36 | (-) 1361 | -0.017184 | | 3 1 2 3 | 1 3 1 1 | 11 30 | (-) 3061 | -0.015999 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9970 Printed all single excitations greater than 0.199467 Printed all double excitations greater than 0.014598 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.6389 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1328 % Double Excitation Contribution (+/-): 0.0933 % / 0.7739 % ||T1||/||T2|| : 10.6919 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 5 | 21 | | 0.281561 | | 2 1 | 2 5 | 22 | | 0.954419 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 3 4 4 | 16 36 | (-) 1346 | -0.024016 | | 2 1 1 1 | 4 5 1 4 | 4 38 | (-) 1410 | 0.036894 | | 2 1 1 1 | 5 5 1 4 | 5 38 | (-) 1411 | -0.031758 | | 2 1 1 1 | 1 5 2 4 | 6 38 | (-) 1412 | 0.026478 | | 1 1 2 1 | 2 3 1 4 | 27 36 | (-) 1357 | 0.037379 | | 1 1 2 1 | 7 3 1 4 | 32 36 | (-) 1362 | 0.021805 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9979 Printed all single excitations greater than 0.199131 Printed all double excitations greater than 0.018625 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.5349 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 43.8698 % Double Excitation Contribution (+/-): 1.3150 % / 54.8152 % ||T1||/||T2|| : 0.8841 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 | 26 | | 0.574511 | | 2 1 | 1 4 | 16 | | 0.303437 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 3 3 4 | 15 36 | (-) 1345 | 0.636096 | | 2 1 1 1 | 4 5 1 4 | 4 38 | (-) 1410 | -0.285690 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9531 Printed all single excitations greater than 0.132469 Printed all double excitations greater than 0.149840 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= 0.644396 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.164458 4.475123 2 0.501224 13.638995 3 0.644419 17.535546 Converged root to diff. -0.000023 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 3 -123.666866405285290 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.4751 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4672 % Double Excitation Contribution (+/-): 0.0644 % / 0.4684 % ||T1||/||T2|| : 13.6636 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 5 | 21 | | 0.952491 | | 2 1 | 2 5 | 22 | | -0.290718 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 3 3 4 | 15 36 | (-) 1345 | 0.021530 | | 2 1 1 1 | 1 3 4 4 | 16 36 | (-) 1346 | -0.030544 | | 2 1 1 1 | 2 3 4 4 | 17 36 | (-) 1347 | 0.019626 | | 1 1 2 1 | 6 3 1 4 | 31 36 | (-) 1361 | -0.017184 | | 3 1 2 3 | 1 3 1 1 | 11 30 | (-) 3061 | -0.015999 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9970 Printed all single excitations greater than 0.199467 Printed all double excitations greater than 0.014598 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.6390 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1328 % Double Excitation Contribution (+/-): 0.0933 % / 0.7739 % ||T1||/||T2|| : 10.6920 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 5 | 21 | | 0.281567 | | 2 1 | 2 5 | 22 | | 0.954417 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 3 4 4 | 16 36 | (-) 1346 | -0.024015 | | 2 1 1 1 | 4 5 1 4 | 4 38 | (-) 1410 | 0.036893 | | 2 1 1 1 | 5 5 1 4 | 5 38 | (-) 1411 | -0.031758 | | 2 1 1 1 | 1 5 2 4 | 6 38 | (-) 1412 | 0.026477 | | 1 1 2 1 | 2 3 1 4 | 27 36 | (-) 1357 | 0.037379 | | 1 1 2 1 | 7 3 1 4 | 32 36 | (-) 1362 | 0.021805 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9979 Printed all single excitations greater than 0.199131 Printed all double excitations greater than 0.018624 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.5355 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 43.8698 % Double Excitation Contribution (+/-): 1.3150 % / 54.8152 % ||T1||/||T2|| : 0.8841 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 | 26 | | 0.574511 | | 2 1 | 1 4 | 16 | | 0.303437 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 3 3 4 | 15 36 | (-) 1345 | 0.636096 | | 2 1 1 1 | 4 5 1 4 | 4 38 | (-) 1410 | -0.285691 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9531 Printed all single excitations greater than 0.132469 Printed all double excitations greater than 0.149840 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= 0.501224 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.164664 4.480743 2 0.501455 13.645285 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= 0.501455 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.164664 4.480737 2 0.501455 13.645279 Converged root to diff. 0.000000 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -123.809831090972850 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.4807 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4703 % Double Excitation Contribution (+/-): 0.0640 % / 0.4657 % ||T1||/||T2|| : 13.7041 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 5 | 21 | | 0.952425 | | 2 1 | 2 5 | 22 | | -0.290968 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 3 3 4 | 15 36 | (-) 1345 | 0.021446 | | 2 1 1 1 | 1 3 4 4 | 16 36 | (-) 1346 | -0.030502 | | 2 1 1 1 | 2 3 4 4 | 17 36 | (-) 1347 | 0.019608 | | 1 1 2 1 | 6 3 1 4 | 31 36 | (-) 1361 | -0.017030 | | 3 1 2 3 | 1 3 1 1 | 11 30 | (-) 3061 | -0.015864 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9970 Printed all single excitations greater than 0.199470 Printed all double excitations greater than 0.014555 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.6453 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1395 % Double Excitation Contribution (+/-): 0.0921 % / 0.7684 % ||T1||/||T2|| : 10.7339 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 5 | 21 | | 0.281932 | | 2 1 | 2 5 | 22 | | 0.954341 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 3 4 4 | 16 36 | (-) 1346 | -0.023979 | | 2 1 1 1 | 4 5 1 4 | 4 38 | (-) 1410 | 0.036822 | | 2 1 1 1 | 5 5 1 4 | 5 38 | (-) 1411 | -0.031745 | | 2 1 1 1 | 1 5 2 4 | 6 38 | (-) 1412 | 0.026472 | | 1 1 2 1 | 2 3 1 4 | 27 36 | (-) 1357 | 0.037104 | | 1 1 2 1 | 7 3 1 4 | 32 36 | (-) 1362 | 0.021620 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9979 Printed all single excitations greater than 0.199138 Printed all double excitations greater than 0.018552 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.164664 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.165067 4.491711 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.165067 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.165067 4.491702 Converged root to diff. 0.000000 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 1 -124.146218861927679 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.4917 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4765 % Double Excitation Contribution (+/-): 0.0632 % / 0.4603 % ||T1||/||T2|| : 13.7844 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 5 | 21 | | 0.952300 | | 2 1 | 2 5 | 22 | | -0.291443 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 3 3 4 | 15 36 | (-) 1345 | 0.021285 | | 2 1 1 1 | 1 3 4 4 | 16 36 | (-) 1346 | -0.030428 | | 2 1 1 1 | 2 3 4 4 | 17 36 | (-) 1347 | 0.019579 | | 1 1 2 1 | 6 3 1 4 | 31 36 | (-) 1361 | -0.016708 | | 3 1 2 3 | 1 3 1 1 | 11 30 | (-) 3061 | -0.015570 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9970 Printed all single excitations greater than 0.199476 Printed all double excitations greater than 0.014471 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 3268 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= 0.670082 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2695024776 7.3335354648 2 0.5205190038 14.1640426021 3 0.6599807442 17.9589896014 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -124.041783397188439 @@ 3 2 -123.790766870994844 @@ 3 3 -123.651305130642768 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.3335 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.8617 % Double Excitation Contribution : 5.1383 % ||T1||/||T2|| : 4.2967 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 5 | 21 | | 0.958822 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 3 3 4 | 15 36 | 1345 | -0.089474 | | 3 1 1 1 | 1 3 4 4 | 16 36 | 1346 | 0.079852 | | 3 1 1 1 | 2 3 4 4 | 17 36 | 1347 | -0.091348 | | 3 1 1 1 | 3 3 4 4 | 18 36 | 1348 | 0.059218 | | 3 1 1 1 | 5 5 1 4 | 5 38 | 1411 | 0.059019 | | 1 1 3 1 | 4 3 1 4 | 31 36 | 1361 | 0.054295 | | 4 2 1 1 | 1 2 3 4 | 5 17 | 2795 | 0.059218 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9775 Printed all single excitations greater than 0.194794 Printed all double excitations greater than 0.045336 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.1640 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.2477 % Double Excitation Contribution : 10.7523 % ||T1||/||T2|| : 2.8810 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 2 5 | 22 | | 0.931669 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 3 4 4 | 16 36 | 1346 | 0.279173 | | 3 1 1 1 | 4 5 1 4 | 4 38 | 1410 | -0.084208 | | 3 1 1 1 | 5 5 1 4 | 5 38 | 1411 | -0.068266 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9786 Printed all single excitations greater than 0.188942 Printed all double excitations greater than 0.065581 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.9590 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 29.9609 % Double Excitation Contribution : 70.0391 % ||T1||/||T2|| : 0.6540 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 | 28 | | -0.306327 | | 3 1 | 1 4 | 16 | | -0.425818 | | 3 1 | 2 4 | 17 | | 0.118559 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 3 3 4 | 15 36 | 1345 | -0.721733 | | 3 1 1 1 | 4 5 1 4 | 4 38 | 1410 | 0.360181 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9695 Printed all single excitations greater than 0.109473 Printed all double excitations greater than 0.167379 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= 0.659981 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.269525 7.334137 2 0.520533 14.164424 3 0.660092 17.962030 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= 0.660092 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.269524 7.334130 2 0.520533 14.164420 3 0.660091 17.961998 Converged root to diff. 0.000001 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 3 -123.651194559823736 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.3341 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.8625 % Double Excitation Contribution : 5.1375 % ||T1||/||T2|| : 4.2970 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 5 | 21 | | 0.958822 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 3 3 4 | 15 36 | 1345 | -0.089451 | | 3 1 1 1 | 1 3 4 4 | 16 36 | 1346 | 0.079841 | | 3 1 1 1 | 2 3 4 4 | 17 36 | 1347 | -0.091344 | | 3 1 1 1 | 3 3 4 4 | 18 36 | 1348 | 0.059220 | | 3 1 1 1 | 5 5 1 4 | 5 38 | 1411 | 0.059024 | | 1 1 3 1 | 4 3 1 4 | 31 36 | 1361 | 0.054285 | | 4 2 1 1 | 1 2 3 4 | 5 17 | 2795 | 0.059220 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9775 Printed all single excitations greater than 0.194795 Printed all double excitations greater than 0.045332 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.1644 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.2485 % Double Excitation Contribution : 10.7515 % ||T1||/||T2|| : 2.8811 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 2 5 | 22 | | 0.931672 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 3 4 4 | 16 36 | 1346 | 0.279166 | | 3 1 1 1 | 4 5 1 4 | 4 38 | 1410 | -0.084193 | | 3 1 1 1 | 5 5 1 4 | 5 38 | 1411 | -0.068260 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9786 Printed all single excitations greater than 0.188943 Printed all double excitations greater than 0.065579 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.9620 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 30.3485 % Double Excitation Contribution : 69.6515 % ||T1||/||T2|| : 0.6601 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 | 28 | | -0.306464 | | 3 1 | 1 4 | 16 | | -0.430016 | | 3 1 | 2 4 | 17 | | 0.119644 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 3 3 4 | 15 36 | 1345 | -0.719451 | | 3 1 1 1 | 4 5 1 4 | 4 38 | 1410 | 0.359273 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9695 Printed all single excitations greater than 0.110179 Printed all double excitations greater than 0.166915 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= 0.520533 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.269840 7.342717 2 0.520735 14.169914 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= 0.520735 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.269839 7.342706 2 0.520735 14.169907 Converged root to diff. 0.000000 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -123.790551367539763 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.3427 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.8889 % Double Excitation Contribution : 5.1111 % ||T1||/||T2|| : 4.3087 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 5 | 21 | | 0.958917 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 3 3 4 | 15 36 | 1345 | -0.089049 | | 3 1 1 1 | 1 3 4 4 | 16 36 | 1346 | 0.079737 | | 3 1 1 1 | 2 3 4 4 | 17 36 | 1347 | -0.091288 | | 3 1 1 1 | 3 3 4 4 | 18 36 | 1348 | 0.059204 | | 3 1 1 1 | 5 5 1 4 | 5 38 | 1411 | 0.059018 | | 1 1 3 1 | 4 3 1 4 | 31 36 | 1361 | 0.053806 | | 4 2 1 1 | 1 2 3 4 | 5 17 | 2795 | 0.059204 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9775 Printed all single excitations greater than 0.194822 Printed all double excitations greater than 0.045215 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.1699 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.3000 % Double Excitation Contribution : 10.7000 % ||T1||/||T2|| : 2.8889 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 2 5 | 22 | | 0.931905 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 3 4 4 | 16 36 | 1346 | 0.278488 | | 3 1 1 1 | 4 5 1 4 | 4 38 | 1410 | -0.084047 | | 3 1 1 1 | 5 5 1 4 | 5 38 | 1411 | -0.068119 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9786 Printed all single excitations greater than 0.188997 Printed all double excitations greater than 0.065422 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.269839 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.270325 7.355931 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.270325 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.270325 7.355909 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 -124.040961188000296 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.3559 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.9286 % Double Excitation Contribution : 5.0714 % ||T1||/||T2|| : 4.3265 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 5 | 21 | | 0.959065 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 3 3 4 | 15 36 | 1345 | -0.088437 | | 3 1 1 1 | 1 3 4 4 | 16 36 | 1346 | 0.079590 | | 3 1 1 1 | 2 3 4 4 | 17 36 | 1347 | -0.091200 | | 3 1 1 1 | 3 3 4 4 | 18 36 | 1348 | 0.059170 | | 3 1 1 1 | 5 5 1 4 | 5 38 | 1411 | 0.059004 | | 1 1 3 1 | 4 3 1 4 | 31 36 | 1361 | 0.053097 | | 4 2 1 1 | 1 2 3 4 | 5 17 | 2795 | 0.059170 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9775 Printed all single excitations greater than 0.194863 Printed all double excitations greater than 0.045039 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 6498 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= 0.647387 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1644541889 4.4750261180 2 0.5012203739 13.6389001684 3 0.6443960850 17.5349094527 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -124.146831685977489 @@ 3 2 -123.810065500922988 @@ 3 3 -123.666889789822960 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.4750 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4672 % Double Excitation Contribution (+/-): 0.0644 % / 0.4684 % ||T1||/||T2|| : 13.6636 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 5 | 21 | | 0.952492 | | 3 1 | 2 5 | 22 | | -0.290713 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 3 3 4 | 15 36 | (-) 1345 | 0.021530 | | 3 1 1 1 | 1 3 4 4 | 16 36 | (-) 1346 | -0.030545 | | 3 1 1 1 | 2 3 4 4 | 17 36 | (-) 1347 | 0.019626 | | 4 1 2 1 | 1 3 1 4 | 26 36 | (-) 1356 | -0.017184 | | 4 2 1 1 | 1 1 1 5 | 1 21 | (-) 2871 | -0.015999 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9970 Printed all single excitations greater than 0.199467 Printed all double excitations greater than 0.014598 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.6389 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1328 % Double Excitation Contribution (+/-): 0.0933 % / 0.7739 % ||T1||/||T2|| : 10.6919 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 5 | 21 | | 0.281561 | | 3 1 | 2 5 | 22 | | 0.954419 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 3 4 4 | 16 36 | (-) 1346 | -0.024016 | | 3 1 1 1 | 4 5 1 4 | 4 38 | (-) 1410 | 0.036894 | | 3 1 1 1 | 5 5 1 4 | 5 38 | (-) 1411 | -0.031758 | | 3 1 1 1 | 1 5 2 4 | 6 38 | (-) 1412 | 0.026478 | | 4 1 2 1 | 2 3 1 4 | 27 36 | (-) 1357 | 0.021805 | | 1 1 3 1 | 5 3 1 4 | 32 36 | (-) 1362 | 0.037379 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9979 Printed all single excitations greater than 0.199131 Printed all double excitations greater than 0.018625 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.5349 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 43.8698 % Double Excitation Contribution (+/-): 1.3150 % / 54.8152 % ||T1||/||T2|| : 0.8841 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 | 28 | | 0.574511 | | 3 1 | 1 4 | 16 | | 0.303437 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 3 3 4 | 15 36 | (-) 1345 | 0.636096 | | 3 1 1 1 | 4 5 1 4 | 4 38 | (-) 1410 | -0.285690 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9531 Printed all single excitations greater than 0.132469 Printed all double excitations greater than 0.149840 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= 0.644396 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.164458 4.475123 2 0.501224 13.638995 3 0.644419 17.535546 Converged root to diff. -0.000023 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 3 -123.666866405285290 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.4751 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4672 % Double Excitation Contribution (+/-): 0.0644 % / 0.4684 % ||T1||/||T2|| : 13.6636 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 5 | 21 | | 0.952491 | | 3 1 | 2 5 | 22 | | -0.290718 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 3 3 4 | 15 36 | (-) 1345 | 0.021530 | | 3 1 1 1 | 1 3 4 4 | 16 36 | (-) 1346 | -0.030544 | | 3 1 1 1 | 2 3 4 4 | 17 36 | (-) 1347 | 0.019626 | | 4 1 2 1 | 1 3 1 4 | 26 36 | (-) 1356 | -0.017184 | | 4 2 1 1 | 1 1 1 5 | 1 21 | (-) 2871 | -0.015999 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9970 Printed all single excitations greater than 0.199467 Printed all double excitations greater than 0.014598 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.6390 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1328 % Double Excitation Contribution (+/-): 0.0933 % / 0.7739 % ||T1||/||T2|| : 10.6920 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 5 | 21 | | 0.281567 | | 3 1 | 2 5 | 22 | | 0.954417 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 3 4 4 | 16 36 | (-) 1346 | -0.024015 | | 3 1 1 1 | 4 5 1 4 | 4 38 | (-) 1410 | 0.036893 | | 3 1 1 1 | 5 5 1 4 | 5 38 | (-) 1411 | -0.031758 | | 3 1 1 1 | 1 5 2 4 | 6 38 | (-) 1412 | 0.026477 | | 4 1 2 1 | 2 3 1 4 | 27 36 | (-) 1357 | 0.021805 | | 1 1 3 1 | 5 3 1 4 | 32 36 | (-) 1362 | 0.037379 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9979 Printed all single excitations greater than 0.199131 Printed all double excitations greater than 0.018624 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.5355 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 43.8698 % Double Excitation Contribution (+/-): 1.3150 % / 54.8152 % ||T1||/||T2|| : 0.8841 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 | 28 | | 0.574511 | | 3 1 | 1 4 | 16 | | 0.303437 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 3 3 4 | 15 36 | (-) 1345 | 0.636096 | | 3 1 1 1 | 4 5 1 4 | 4 38 | (-) 1410 | -0.285691 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9531 Printed all single excitations greater than 0.132469 Printed all double excitations greater than 0.149840 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= 0.501224 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.164664 4.480743 2 0.501455 13.645285 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= 0.501455 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.164664 4.480737 2 0.501455 13.645279 Converged root to diff. 0.000000 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -123.809831090972835 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.4807 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4703 % Double Excitation Contribution (+/-): 0.0640 % / 0.4657 % ||T1||/||T2|| : 13.7041 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 5 | 21 | | 0.952425 | | 3 1 | 2 5 | 22 | | -0.290968 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 3 3 4 | 15 36 | (-) 1345 | 0.021446 | | 3 1 1 1 | 1 3 4 4 | 16 36 | (-) 1346 | -0.030502 | | 3 1 1 1 | 2 3 4 4 | 17 36 | (-) 1347 | 0.019608 | | 4 1 2 1 | 1 3 1 4 | 26 36 | (-) 1356 | -0.017030 | | 4 2 1 1 | 1 1 1 5 | 1 21 | (-) 2871 | -0.015864 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9970 Printed all single excitations greater than 0.199470 Printed all double excitations greater than 0.014555 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.6453 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1395 % Double Excitation Contribution (+/-): 0.0921 % / 0.7684 % ||T1||/||T2|| : 10.7339 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 5 | 21 | | 0.281932 | | 3 1 | 2 5 | 22 | | 0.954341 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 3 4 4 | 16 36 | (-) 1346 | -0.023979 | | 3 1 1 1 | 4 5 1 4 | 4 38 | (-) 1410 | 0.036822 | | 3 1 1 1 | 5 5 1 4 | 5 38 | (-) 1411 | -0.031745 | | 3 1 1 1 | 1 5 2 4 | 6 38 | (-) 1412 | 0.026472 | | 4 1 2 1 | 2 3 1 4 | 27 36 | (-) 1357 | 0.021620 | | 1 1 3 1 | 5 3 1 4 | 32 36 | (-) 1362 | 0.037104 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9979 Printed all single excitations greater than 0.199138 Printed all double excitations greater than 0.018552 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.164664 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.165067 4.491711 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.165067 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.165067 4.491702 Converged root to diff. 0.000000 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 1 -124.146218861927679 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.4917 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4765 % Double Excitation Contribution (+/-): 0.0632 % / 0.4603 % ||T1||/||T2|| : 13.7844 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 5 | 21 | | 0.952300 | | 3 1 | 2 5 | 22 | | -0.291443 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 3 3 4 | 15 36 | (-) 1345 | 0.021285 | | 3 1 1 1 | 1 3 4 4 | 16 36 | (-) 1346 | -0.030428 | | 3 1 1 1 | 2 3 4 4 | 17 36 | (-) 1347 | 0.019579 | | 4 1 2 1 | 1 3 1 4 | 26 36 | (-) 1356 | -0.016708 | | 4 2 1 1 | 1 1 1 5 | 1 21 | (-) 2871 | -0.015570 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9970 Printed all single excitations greater than 0.199476 Printed all double excitations greater than 0.014471 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 2764 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= 0.589646 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4788300813 13.0296293125 2 0.5733383413 15.6013298879 3 0.5855801748 15.9344471221 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -123.832455793573459 @@ 4 2 -123.737947533519943 @@ 4 3 -123.725705700042425 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.0296 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 11.2895 % Double Excitation Contribution : 88.7105 % ||T1||/||T2|| : 0.3567 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 | 16 | | -0.188561 | | 3 2 | 1 1 | 11 | | -0.188561 | | 4 1 | 1 5 | 9 | | -0.189546 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 5 | 21 21 | 781 | -0.841441 | | 3 2 1 1 | 2 1 5 5 | 22 21 | 782 | 0.283719 | | 3 2 1 1 | 1 2 5 5 | 21 22 | 819 | 0.283719 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9880 Printed all single excitations greater than 0.067200 Printed all double excitations greater than 0.188372 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.6013 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.9438 % Double Excitation Contribution : 7.0562 % ||T1||/||T2|| : 3.6293 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 | 16 | | -0.654424 | | 3 2 | 1 1 | 11 | | 0.654424 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 3 3 4 | 6 36 | 2150 | -0.072802 | | 3 1 2 1 | 5 2 1 4 | 15 35 | 2139 | 0.054320 | | 3 1 2 1 | 1 3 1 4 | 11 36 | 2155 | -0.072802 | | 3 1 2 1 | 1 8 1 5 | 11 52 | 2475 | 0.072802 | | 2 1 3 1 | 5 7 1 5 | 20 51 | 2464 | -0.054320 | | 2 1 3 1 | 1 8 1 5 | 16 52 | 2480 | 0.072802 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9400 Printed all single excitations greater than 0.192815 Printed all double excitations greater than 0.053127 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.9344 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 84.4260 % Double Excitation Contribution : 15.5740 % ||T1||/||T2|| : 2.3283 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 | 16 | | 0.622597 | | 3 2 | 1 1 | 11 | | 0.622597 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 5 | 21 21 | 781 | -0.267301 | | 3 2 1 1 | 2 1 5 5 | 22 21 | 782 | 0.083003 | | 3 2 1 1 | 1 2 5 5 | 21 22 | 819 | 0.083003 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9276 Printed all single excitations greater than 0.183767 Printed all double excitations greater than 0.078928 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= 0.585580 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.478872 13.030765 2 0.573343 15.601448 3 0.585584 15.934547 Converged root to diff. -0.000004 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -123.725702042894952 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.0308 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 11.2934 % Double Excitation Contribution : 88.7066 % ||T1||/||T2|| : 0.3568 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 | 16 | | -0.188611 | | 3 2 | 1 1 | 11 | | -0.188611 | | 4 1 | 1 5 | 9 | | -0.189541 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 5 | 21 21 | 781 | -0.841421 | | 3 2 1 1 | 2 1 5 5 | 22 21 | 782 | 0.283713 | | 3 2 1 1 | 1 2 5 5 | 21 22 | 819 | 0.283713 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9880 Printed all single excitations greater than 0.067211 Printed all double excitations greater than 0.188368 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.6014 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.9466 % Double Excitation Contribution : 7.0534 % ||T1||/||T2|| : 3.6301 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 | 16 | | -0.654434 | | 3 2 | 1 1 | 11 | | 0.654434 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 3 3 4 | 6 36 | 2150 | -0.072776 | | 3 1 2 1 | 5 2 1 4 | 15 35 | 2139 | 0.054311 | | 3 1 2 1 | 1 3 1 4 | 11 36 | 2155 | -0.072776 | | 3 1 2 1 | 1 8 1 5 | 11 52 | 2475 | 0.072776 | | 2 1 3 1 | 5 7 1 5 | 20 51 | 2464 | -0.054311 | | 2 1 3 1 | 1 8 1 5 | 16 52 | 2480 | 0.072776 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9400 Printed all single excitations greater than 0.192818 Printed all double excitations greater than 0.053117 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.9345 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 84.4202 % Double Excitation Contribution : 15.5798 % ||T1||/||T2|| : 2.3278 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 | 16 | | 0.622574 | | 3 2 | 1 1 | 11 | | 0.622574 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 5 | 21 21 | 781 | -0.267398 | | 3 2 1 1 | 2 1 5 5 | 22 21 | 782 | 0.083036 | | 3 2 1 1 | 1 2 5 5 | 21 22 | 819 | 0.083036 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9276 Printed all single excitations greater than 0.183761 Printed all double excitations greater than 0.078943 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= 0.573343 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.478998 13.034209 2 0.573356 15.601804 Converged root to diff. -0.000013 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -123.737930112854499 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.0342 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 11.3031 % Double Excitation Contribution : 88.6969 % ||T1||/||T2|| : 0.3570 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 | 16 | | -0.188683 | | 3 2 | 1 1 | 11 | | -0.188683 | | 4 1 | 1 5 | 9 | | -0.189643 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 5 | 21 21 | 781 | -0.841330 | | 3 2 1 1 | 2 1 5 5 | 22 21 | 782 | 0.283768 | | 3 2 1 1 | 1 2 5 5 | 21 22 | 819 | 0.283768 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9880 Printed all single excitations greater than 0.067240 Printed all double excitations greater than 0.188358 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.6018 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.9551 % Double Excitation Contribution : 7.0449 % ||T1||/||T2|| : 3.6324 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 | 16 | | -0.654466 | | 3 2 | 1 1 | 11 | | 0.654466 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 3 3 4 | 6 36 | 2150 | -0.072699 | | 3 1 2 1 | 5 2 1 4 | 15 35 | 2139 | 0.054276 | | 3 1 2 1 | 1 3 1 4 | 11 36 | 2155 | -0.072699 | | 3 1 2 1 | 1 8 1 5 | 11 52 | 2475 | 0.072699 | | 2 1 3 1 | 5 7 1 5 | 20 51 | 2464 | -0.054276 | | 2 1 3 1 | 1 8 1 5 | 16 52 | 2480 | 0.072699 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9400 Printed all single excitations greater than 0.192826 Printed all double excitations greater than 0.053085 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.478998 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.479932 13.059616 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.479932 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.479923 13.059376 Converged root to diff. 0.000009 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -123.831362638154459 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.0594 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 11.4198 % Double Excitation Contribution : 88.5802 % ||T1||/||T2|| : 0.3591 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 | 16 | | -0.189897 | | 3 2 | 1 1 | 11 | | -0.189897 | | 4 1 | 1 5 | 9 | | -0.190103 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 5 | 21 21 | 781 | -0.840520 | | 3 2 1 1 | 2 1 5 5 | 22 21 | 782 | 0.283967 | | 3 2 1 1 | 1 2 5 5 | 21 22 | 819 | 0.283967 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9879 Printed all single excitations greater than 0.067587 Printed all double excitations greater than 0.188234 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 5508 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= 0.584262 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4620088731 12.5719009550 2 0.5557404164 15.1224659918 3 0.5808442134 15.8055750579 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -123.849277001711059 @@ 4 2 -123.755545458433261 @@ 4 3 -123.730441661403873 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.5719 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 20.3849 % Double Excitation Contribution (+/-): 0.8579 % / 78.7572 % ||T1||/||T2|| : 0.5060 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 | 16 | | 0.307383 | | 3 2 | 1 1 | 11 | | -0.307383 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 5 | 21 21 | (-) 781 | 0.789269 | | 3 2 1 1 | 2 1 5 5 | 22 21 | (-) 782 | -0.270088 | | 3 2 1 1 | 1 2 5 5 | 21 22 | (-) 819 | -0.270088 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9787 Printed all single excitations greater than 0.090299 Printed all double excitations greater than 0.178455 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.1225 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9150 % Double Excitation Contribution (+/-): 0.4496 % / 1.6354 % ||T1||/||T2|| : 6.8529 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 | 16 | | 0.667099 | | 3 2 | 1 1 | 11 | | 0.667099 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 3 3 4 | 6 36 | (-) 2150 | 0.035400 | | 3 1 2 1 | 1 3 1 4 | 11 36 | (-) 2155 | 0.028937 | | 3 1 2 1 | 1 8 1 5 | 11 52 | (-) 2475 | 0.028937 | | 2 1 3 1 | 1 8 1 5 | 16 52 | (-) 2480 | 0.035400 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9456 Printed all single excitations greater than 0.197904 Printed all double excitations greater than 0.028879 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.8056 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.7656 % Double Excitation Contribution (+/-): 0.4572 % / 3.7772 % ||T1||/||T2|| : 4.7556 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 | 16 | | 0.663664 | | 3 2 | 1 1 | 11 | | -0.663664 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 5 | 21 21 | (-) 781 | -0.122840 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9466 Printed all single excitations greater than 0.195720 Printed all double excitations greater than 0.041156 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= 0.580844 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.462047 12.572937 2 0.555732 15.122234 3 0.580838 15.805413 Converged root to diff. 0.000006 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -123.730447608219905 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.5729 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 20.3929 % Double Excitation Contribution (+/-): 0.8577 % / 78.7493 % ||T1||/||T2|| : 0.5061 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 | 16 | | 0.307444 | | 3 2 | 1 1 | 11 | | -0.307444 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 5 | 21 21 | (-) 781 | 0.789225 | | 3 2 1 1 | 2 1 5 5 | 22 21 | (-) 782 | -0.270081 | | 3 2 1 1 | 1 2 5 5 | 21 22 | (-) 819 | -0.270081 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9787 Printed all single excitations greater than 0.090317 Printed all double excitations greater than 0.178446 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.1222 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9150 % Double Excitation Contribution (+/-): 0.4496 % / 1.6354 % ||T1||/||T2|| : 6.8529 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 | 16 | | 0.667099 | | 3 2 | 1 1 | 11 | | 0.667099 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 3 3 4 | 6 36 | (-) 2150 | 0.035400 | | 3 1 2 1 | 1 3 1 4 | 11 36 | (-) 2155 | 0.028937 | | 3 1 2 1 | 1 8 1 5 | 11 52 | (-) 2475 | 0.028937 | | 2 1 3 1 | 1 8 1 5 | 16 52 | (-) 2480 | 0.035400 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9456 Printed all single excitations greater than 0.197904 Printed all double excitations greater than 0.028879 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.8054 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.7641 % Double Excitation Contribution (+/-): 0.4572 % / 3.7786 % ||T1||/||T2|| : 4.7548 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 | 16 | | 0.663659 | | 3 2 | 1 1 | 11 | | -0.663659 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 5 | 21 21 | (-) 781 | -0.122888 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9466 Printed all single excitations greater than 0.195718 Printed all double excitations greater than 0.041162 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= 0.555732 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.462319 12.580351 2 0.555748 15.122684 Converged root to diff. -0.000017 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -123.755537436743666 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.5804 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 20.4493 % Double Excitation Contribution (+/-): 0.8547 % / 78.6960 % ||T1||/||T2|| : 0.5070 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 | 16 | | 0.307862 | | 3 2 | 1 1 | 11 | | -0.307862 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 5 | 21 21 | (-) 781 | 0.788895 | | 3 2 1 1 | 2 1 5 5 | 22 21 | (-) 782 | -0.270107 | | 3 2 1 1 | 1 2 5 5 | 21 22 | (-) 819 | -0.270107 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9787 Printed all single excitations greater than 0.090442 Printed all double excitations greater than 0.178382 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.1227 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9212 % Double Excitation Contribution (+/-): 0.4486 % / 1.6303 % ||T1||/||T2|| : 6.8632 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 | 16 | | 0.667124 | | 3 2 | 1 1 | 11 | | 0.667124 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 3 3 4 | 6 36 | (-) 2150 | 0.035302 | | 3 1 2 1 | 1 3 1 4 | 11 36 | (-) 2155 | 0.028845 | | 3 1 2 1 | 1 8 1 5 | 11 52 | (-) 2475 | 0.028845 | | 2 1 3 1 | 1 8 1 5 | 16 52 | (-) 2480 | 0.035302 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9457 Printed all single excitations greater than 0.197910 Printed all double excitations greater than 0.028836 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.462319 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.463300 12.607046 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.463300 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.463292 12.606826 Converged root to diff. 0.000008 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -123.847993528122458 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.6068 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 20.6864 % Double Excitation Contribution (+/-): 0.8454 % / 78.4681 % ||T1||/||T2|| : 0.5107 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 | 16 | | 0.309626 | | 3 2 | 1 1 | 11 | | -0.309626 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 5 | 21 21 | (-) 781 | 0.787573 | | 3 2 1 1 | 2 1 5 5 | 22 21 | (-) 782 | -0.270033 | | 3 2 1 1 | 1 2 5 5 | 21 22 | (-) 819 | -0.270033 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9787 Printed all single excitations greater than 0.090965 Printed all double excitations greater than 0.178116 ******************************************************************************* ******************************************************************************* * * * * * SUMMARY OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* Total SCF energy: -124.0392872853 Total MP2 energy: -124.2912009113 Total CC2 energy: -124.2942492081 +=============================================================================+ | sym. | Exci. | CC2 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.3818782 | 10.39143 | 83812.571 | 97.69 | | ^1A1 | 2 | 0.5739249 | 15.61729 | 125961.959 | 96.20 | | ^1A1 | 3 | 0.5893387 | 16.03672 | 129344.897 | 97.52 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.3439114 | 9.35831 | 75479.833 | 99.52 | | ^3A1 | 2 | 0.4786853 | 13.02569 | 105059.279 | 99.81 | | ^3A1 | 3 | 0.5341894 | 14.53603 | 117241.015 | 98.82 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.2731697 | 7.43332 | 59953.811 | 97.64 | | ^1B1 | 2 | 0.5328261 | 14.49894 | 116941.820 | 97.49 | | ^1B1 | 3 | 0.6618609 | 18.01015 | 145261.674 | 94.91 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.1591135 | 4.32970 | 34921.384 | 99.74 | | ^3B1 | 2 | 0.4997225 | 13.59814 | 109676.408 | 99.73 | | ^3B1 | 3 | 0.6395568 | 17.40323 | 140366.491 | 98.30 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.2731697 | 7.43332 | 59953.811 | 97.64 | | ^1B2 | 2 | 0.5328261 | 14.49894 | 116941.820 | 97.49 | | ^1B2 | 3 | 0.6618609 | 18.01015 | 145261.674 | 94.91 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.1591135 | 4.32970 | 34921.384 | 99.74 | | ^3B2 | 2 | 0.4997225 | 13.59814 | 109676.408 | 99.73 | | ^3B2 | 3 | 0.6395568 | 17.40323 | 140366.491 | 98.30 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.5723091 | 15.57332 | 125607.326 | 95.74 | | ^1A2 | 2 | 0.5739252 | 15.61730 | 125962.022 | 95.11 | | ^1A2 | 3 | 0.8795542 | 23.93389 | 193039.827 | 78.30 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.5541799 | 15.08000 | 121628.421 | 98.69 | | ^3A2 | 2 | 0.5704708 | 15.52330 | 125203.872 | 98.46 | | ^3A2 | 3 | 0.8664478 | 23.57724 | 190163.316 | 99.70 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -123.9123710345 2 ^1A1 -123.7203242904 3 ^1A1 -123.7049104884 1 ^3A1 -123.9503377792 2 ^3A1 -123.8155639081 3 ^3A1 -123.7600598329 1 ^1B1 -124.0210795414 2 ^1B1 -123.7614230677 3 ^1B1 -123.6323883171 1 ^3B1 -124.1351356720 2 ^3B1 -123.7945267187 3 ^3B1 -123.6546924119 1 ^1B2 -124.0210795414 2 ^1B2 -123.7614230677 3 ^1B2 -123.6323883171 1 ^3B2 -124.1351356720 2 ^3B2 -123.7945267187 3 ^3B2 -123.6546924119 1 ^1A2 -123.7219401137 2 ^1A2 -123.7203240036 3 ^1A2 -123.4146950322 1 ^3A2 -123.7400693420 2 ^3A2 -123.7237783875 3 ^3A2 -123.4278013810 Total SCF energy: -124.0392872853 Total RSTAR energy: -124.2942492081 Total CCSD energy: -124.3055297485 +=============================================================================+ | sym. | Exci. | CCSD Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.3830894 | 10.42439 | 84078.405 | 95.61 | | ^1A1 | 2 | 0.5064884 | 13.78225 | 111161.355 | 26.97 | | ^1A1 | 3 | 0.5564651 | 15.14218 | 122129.962 | 42.37 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.3480985 | 9.47224 | 76398.789 | 99.12 | | ^3A1 | 2 | 0.4848480 | 13.19339 | 106411.836 | 99.36 | | ^3A1 | 3 | 0.5331562 | 14.50792 | 117014.263 | 98.58 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.2725935 | 7.41765 | 59827.352 | 95.37 | | ^1B1 | 2 | 0.5227755 | 14.22545 | 114735.969 | 90.38 | | ^1B1 | 3 | 0.6700821 | 18.23386 | 147066.027 | 91.19 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.1656470 | 4.50748 | 36355.319 | 99.53 | | ^3B1 | 2 | 0.5035464 | 13.70219 | 110515.662 | 99.27 | | ^3B1 | 3 | 0.6473866 | 17.61629 | 142084.941 | 98.20 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.2725935 | 7.41765 | 59827.352 | 95.37 | | ^1B2 | 2 | 0.5227755 | 14.22545 | 114735.969 | 90.38 | | ^1B2 | 3 | 0.6700821 | 18.23386 | 147066.027 | 91.19 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.1656470 | 4.50748 | 36355.319 | 99.53 | | ^3B2 | 2 | 0.5035464 | 13.70219 | 110515.662 | 99.27 | | ^3B2 | 3 | 0.6473866 | 17.61629 | 142084.941 | 98.20 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.5064864 | 13.78220 | 111160.924 | 18.27 | | ^1A2 | 2 | 0.5733389 | 15.60135 | 125833.345 | 94.74 | | ^1A2 | 3 | 0.5896461 | 16.04509 | 129412.357 | 78.28 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.4925951 | 13.40420 | 108112.132 | 34.45 | | ^3A2 | 2 | 0.5544631 | 15.08771 | 121690.579 | 98.44 | | ^3A2 | 3 | 0.5842618 | 15.89857 | 128230.641 | 94.31 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -123.9224403460 2 ^1A1 -123.7990413411 3 ^1A1 -123.7490646920 1 ^3A1 -123.9574312479 2 ^3A1 -123.8206817465 3 ^3A1 -123.7723735334 1 ^1B1 -124.0329362748 2 ^1B1 -123.7827542030 3 ^1B1 -123.6354476175 1 ^3B1 -124.1398827267 2 ^3B1 -123.8019833366 3 ^3B1 -123.6581431153 1 ^1B2 -124.0329362748 2 ^1B2 -123.7827542030 3 ^1B2 -123.6354476175 1 ^3B2 -124.1398827267 2 ^3B2 -123.8019833366 3 ^3B2 -123.6581431153 1 ^1A2 -123.7990433070 2 ^1A2 -123.7321908382 3 ^1A2 -123.7158836575 1 ^3A2 -123.8129346267 2 ^3A2 -123.7510666673 3 ^3A2 -123.7212679529 Total SCF energy: -124.0392872853 Total RSTAR energy: -124.3055297485 Total CC3 energy: -124.3112858748 +=============================================================================+ | sym. | Exci. | CC3 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.3784167 | 10.29724 | 83052.869 | 94.97 | | ^1A1 | 2 | 0.4799215 | 13.05933 | 105330.603 | 17.70 | | ^1A1 | 3 | 0.5319559 | 14.47526 | 116750.830 | 18.14 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.3435000 | 9.34711 | 75389.529 | 98.97 | | ^3A1 | 2 | 0.4846452 | 13.18787 | 106367.330 | 99.27 | | ^3A1 | 3 | 0.5353849 | 14.56856 | 117503.392 | 98.12 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.2703247 | 7.35591 | 59329.410 | 94.93 | | ^1B1 | 2 | 0.5207345 | 14.16991 | 114288.013 | 89.30 | | ^1B1 | 3 | 0.6600913 | 17.96200 | 144873.297 | 30.35 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.1650670 | 4.49170 | 36228.021 | 99.48 | | ^3B1 | 2 | 0.5014548 | 13.64528 | 110056.603 | 99.14 | | ^3B1 | 3 | 0.6444195 | 17.53555 | 141433.724 | 43.87 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.2703247 | 7.35591 | 59329.410 | 94.93 | | ^1B2 | 2 | 0.5207345 | 14.16991 | 114288.013 | 89.30 | | ^1B2 | 3 | 0.6600913 | 17.96200 | 144873.297 | 30.35 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.1650670 | 4.49170 | 36228.021 | 99.48 | | ^3B2 | 2 | 0.5014548 | 13.64528 | 110056.603 | 99.14 | | ^3B2 | 3 | 0.6444195 | 17.53555 | 141433.724 | 43.87 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.4799232 | 13.05938 | 105330.974 | 11.42 | | ^1A2 | 2 | 0.5733558 | 15.60180 | 125837.043 | 92.96 | | ^1A2 | 3 | 0.5855838 | 15.93455 | 128520.794 | 84.42 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.4632923 | 12.60683 | 101680.916 | 20.69 | | ^3A2 | 2 | 0.5557484 | 15.12268 | 121972.682 | 97.92 | | ^3A2 | 3 | 0.5808383 | 15.80541 | 127479.263 | 95.76 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -123.9328691563 2 ^1A1 -123.8313643305 3 ^1A1 -123.7793299467 1 ^3A1 -123.9677859008 2 ^3A1 -123.8266406529 3 ^3A1 -123.7759010229 1 ^1B1 -124.0409611880 2 ^1B1 -123.7905513675 3 ^1B1 -123.6511945598 1 ^3B1 -124.1462188619 2 ^3B1 -123.8098310910 3 ^3B1 -123.6668664053 1 ^1B2 -124.0409611880 2 ^1B2 -123.7905513675 3 ^1B2 -123.6511945598 1 ^3B2 -124.1462188619 2 ^3B2 -123.8098310910 3 ^3B2 -123.6668664053 1 ^1A2 -123.8313626382 2 ^1A2 -123.7379301129 3 ^1A2 -123.7257020429 1 ^3A2 -123.8479935281 2 ^3A2 -123.7555374367 3 ^3A2 -123.7304476082 1 a.u. = 27.21138 eV. 1 a.u. = 219474.62934 cm-1. ******************************************************************************* ******************************************************************************* * * * * * END OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* CPU and wall time for CC : 1363.823 180.294 Date and time (Linux) : Wed Oct 9 15:34:45 2019 Host name : nazare077.cluster .-------------------------------------. | End of Coupled Cluster Section (CC) | `-------------------------------------' Total CPU time used in DALTON: 22 minutes 44 seconds Total wall time used in DALTON: 3 minutes 0 seconds Date and time (Linux) : Wed Oct 9 15:34:45 2019 Host name : nazare077.cluster