************************************************************************ *************** 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 15:37:50 2019 Host name : nazare022.cluster * Work memory size : 6400000000 = 47.684 gigabytes. * Directories for basis set searches: 1) /home/CEISAM/jacquemin-d/TITOU/BF/DZ-FC 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 .FREEZE 2 0 *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 1.900 ******************************************************************* *********** Output from DALTON general input processing *********** ******************************************************************* -------------------------------------------------------------------------------- Overall default print level: 0 Print level for DALTON.STAT: 1 HERMIT 1- and 2-electron integral sections will be executed "Old" integral transformation used (limited to max 255 basis functions) Wave function sections will be executed (SIRIUS module) -------------------------------------------------------------------------------- **************************************************************************** *************** Output of molecule and basis set information *************** **************************************************************************** The two title cards from your ".mol" input: ------------------------------------------------------------------------ 1: CO/Scan 2: Dalton Run w/o symmetry ------------------------------------------------------------------------ Atomic type no. 1 -------------------- Nuclear charge: 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 0.69707688 Isotope 1 5 : 0.00000000 0.00000000 -1.20292312 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 -1.2029231190 F : 4 x 0.0000000000 5 y 0.0000000000 6 z 0.6970768810 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 : 1.005437 0.000000 Max interatomic separation is 1.0054 Angstrom ( 1.9000 Bohr) between atoms 2 and 1, "F " and "B ". Min YX interatomic separation is 1.0054 Angstrom ( 1.9000 Bohr) Bond distances (Angstrom): -------------------------- atom 1 atom 2 distance ------ ------ -------- bond distance: F B 1.005437 Principal moments of inertia (u*A**2) and principal axes -------------------------------------------------------- IA 0.000000 0.000000 0.000000 1.000000 IB 7.046179 0.000000 1.000000 0.000000 IC 7.046179 1.000000 0.000000 0.000000 Rotational constants -------------------- @ The molecule is linear. B = 71723.84 MHz ( 2.392450 cm-1) @ Nuclear repulsion energy : 23.684210526316 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 0.25907633 0.65850632 2.19654064 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: 0.05 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 -26.386959 -7.730130 -1.783515 -0.784884 -0.366234 -0.133378 Huckel EWMO eigenvalues for symmetry : 2 -0.797607 -0.242293 Huckel EWMO eigenvalues for symmetry : 3 -0.797607 -0.242293 ********************************************************************** *SIRIUS* a direct, restricted step, second order MCSCF program * ********************************************************************** Date and time (Linux) : Wed Oct 9 15:37:50 2019 Host name : nazare022.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 -Implicit frozen core calculation -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 -123.687417128 2.31D+00 -1.24D+02 5 1 1 0 Virial theorem: -V/T = 1.996704 @ MULPOP B 0.07; F -0.07; 1 Level shift: doubly occupied orbital energies shifted by -2.00D-01 ----------------------------------------------------------------------------- @ 2 -123.962951248 6.15D-01 -2.76D-01 5 1 1 0 Virial theorem: -V/T = 1.983579 @ MULPOP B -0.18; F 0.18; 2 Level shift: doubly occupied orbital energies shifted by -1.00D-01 ----------------------------------------------------------------------------- @ 3 -123.980954024 1.90D-01 -1.80D-02 5 1 1 0 Virial theorem: -V/T = 1.991735 @ MULPOP B -0.29; F 0.29; 3 Level shift: doubly occupied orbital energies shifted by -5.00D-02 ----------------------------------------------------------------------------- @ 4 -123.983249418 5.62D-02 -2.30D-03 5 1 1 0 Virial theorem: -V/T = 1.989309 @ MULPOP B -0.27; F 0.27; 4 Level shift: doubly occupied orbital energies shifted by -2.50D-02 ----------------------------------------------------------------------------- @ 5 -123.983468679 8.56D-03 -2.19D-04 5 1 1 0 Virial theorem: -V/T = 1.989857 @ MULPOP B -0.29; F 0.29; ----------------------------------------------------------------------------- @ 6 -123.983479231 1.13D-03 -1.06D-05 5 1 1 0 Virial theorem: -V/T = 1.989804 @ MULPOP B -0.29; F 0.29; ----------------------------------------------------------------------------- @ 7 -123.983479407 1.76D-04 -1.76D-07 5 1 1 0 Virial theorem: -V/T = 1.989814 @ MULPOP B -0.29; F 0.29; ----------------------------------------------------------------------------- @ 8 -123.983479410 2.39D-05 -3.44D-09 5 1 1 0 Virial theorem: -V/T = 1.989812 @ MULPOP B -0.29; F 0.29; ----------------------------------------------------------------------------- @ 9 -123.983479410 2.45D-06 -7.67D-11 5 1 1 0 Virial theorem: -V/T = 1.989812 @ MULPOP B -0.29; F 0.29; ----------------------------------------------------------------------------- @ 10 -123.983479410 3.14D-07 -7.96D-13 5 1 1 0 @ *** DIIS converged in 10 iterations ! @ Converged SCF energy, gradient: -123.983479410159 3.14D-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 -26.43474744 -7.66871287 -1.85766234 -0.96271392 -0.37159037 0.24291350 0.46306553 0.87148431 0.88483058 1.35614272 1.74648413 2.05580902 2.45773814 3.86647219 4.88446670 7.98773067 2 B1 -0.85698859 0.15269370 0.50956527 1.14945236 1.45853574 4.17422934 3 B2 -0.85698859 0.15269370 0.50956527 1.14945236 1.45853574 4.17422934 4 A2 0.88483058 3.86647219 E(LUMO) : 0.15269370 au (symmetry 2) - E(HOMO) : -0.37159037 au (symmetry 1) ------------------------------------------ gap : 0.52428408 au --- Writing SIRIFC interface file CPU and wall time for SCF : 0.032 0.008 .-----------------------------------. | --- Final results from SIRIUS --- | `-----------------------------------' @ Spin multiplicity: 1 @ Spatial symmetry: 1 ( irrep A1 in C2v ) @ Total charge of molecule: 0 @ Final HF energy: -123.983479410159 @ Nuclear repulsion: 23.684210526316 @ Electronic energy: -147.667689936475 @ Final gradient norm: 0.000000314004 Date and time (Linux) : Wed Oct 9 15:37:50 2019 Host name : nazare022.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 0.0001 1.0052 -0.0265 -0.0040 -0.0380 -0.0917 0.4312 2 B :s 0.0002 0.0285 0.3853 -0.5140 0.6021 -0.2997 1.9689 3 B :s 0.0001 -0.0120 -0.2014 0.2925 0.2974 1.1317 -3.0193 4 B :pz -0.0002 0.0204 0.3540 -0.4700 -0.5879 0.1391 -0.9250 5 B :pz 0.0004 -0.0100 -0.1751 0.2617 0.1442 1.1229 0.9334 6 B :dxx 0.0001 -0.0026 -0.0188 0.0212 0.0144 -0.0451 0.2070 7 B :dyy 0.0001 -0.0026 -0.0188 0.0212 0.0144 -0.0451 0.2070 8 B :dzz -0.0001 0.0017 0.0428 -0.0495 -0.0351 0.0082 0.1723 9 F :s 1.0008 0.0000 0.0053 -0.0099 -0.0077 0.0311 -0.0350 10 F :s 0.0056 0.0108 0.9557 0.2392 -0.1466 -0.1878 -0.0880 11 F :s -0.0025 -0.0225 -0.2801 0.3534 0.0573 -0.8159 0.3294 12 F :pz -0.0017 -0.0090 -0.2065 0.9381 0.1345 -0.0426 0.1227 13 F :pz 0.0012 0.0105 0.1193 -0.1792 -0.0529 -0.0054 -0.2222 14 F :dxx -0.0008 -0.0000 0.0011 0.0016 0.0025 0.0170 -0.0108 15 F :dyy -0.0008 -0.0000 0.0011 0.0016 0.0025 0.0170 -0.0108 16 F :dzz -0.0006 0.0018 0.0183 -0.0209 -0.0064 0.0064 -0.0020 Orbital 8 9 10 11 12 13 14 1 B :s -0.1516 -0.0000 0.9845 -0.3733 -0.3173 -1.2504 -0.0000 2 B :s -0.5724 -0.0000 4.5252 0.0747 -2.1001 -3.6621 -0.0000 3 B :s -0.2894 0.0000 -2.4901 1.6515 0.7611 2.5385 0.0000 4 B :pz 0.2518 -0.0000 1.2406 -1.2172 -1.9425 -2.7617 -0.0000 5 B :pz -0.6406 0.0000 -1.0397 0.8223 0.8229 0.8885 0.0000 6 B :dxx 0.3835 0.4973 -0.2719 -0.5099 0.4426 -0.1986 0.0858 7 B :dyy 0.3835 -0.4973 -0.2719 -0.5099 0.4426 -0.1986 -0.0858 8 B :dzz -0.4960 0.0000 -0.4875 -0.8825 -0.5235 -0.7281 -0.0000 9 F :s -0.0491 -0.0000 -0.0474 0.3253 0.2390 -0.6228 0.0000 10 F :s -0.2771 -0.0000 -0.4502 1.4229 1.1274 -2.2853 0.0000 11 F :s 1.2281 0.0000 -0.0732 -0.8045 0.4431 5.9060 0.0000 12 F :pz 0.5092 0.0000 -0.4529 0.3742 -1.2474 -0.2557 -0.0000 13 F :pz -0.5332 -0.0000 1.8240 -0.9862 0.8018 -1.4005 -0.0000 14 F :dxx -0.0081 0.0178 -0.0368 0.0720 0.0566 -0.0386 -0.5043 15 F :dyy -0.0081 -0.0178 -0.0368 0.0720 0.0566 -0.0386 0.5043 16 F :dzz -0.0101 0.0000 0.0135 0.0796 0.0253 -0.2644 0.0000 Orbital 15 1 B :s -1.4592 2 B :s -5.1998 3 B :s 2.9047 4 B :pz -2.9658 5 B :pz 1.4279 6 B :dxx 0.1872 7 B :dyy 0.1872 8 B :dzz -0.2522 9 F :s -0.3735 10 F :s -1.3653 11 F :s 4.0576 12 F :pz -0.2100 13 F :pz -1.5638 14 F :dxx -0.3259 15 F :dyy -0.3259 16 F :dzz 0.6503 Molecular orbitals for symmetry species 2 (B1 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 1 B :px -0.3014 -0.4531 1.7752 0.5573 -0.4135 0.6911 2 B :px 0.1251 -0.6947 -1.6621 -0.0440 -0.1942 -0.2864 3 B :dxz -0.0618 -0.0164 -0.0693 1.3686 -0.3454 0.4900 4 F :px -0.9288 0.3418 -0.2012 -0.3234 -1.3036 0.1166 5 F :px 0.0607 0.1835 -0.0615 -0.7520 2.1043 -0.6321 6 F :dxz 0.0294 0.0032 -0.0372 -0.0349 0.0514 1.0610 Molecular orbitals for symmetry species 3 (B2 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 1 B :py -0.3014 -0.4531 1.7752 0.5573 -0.4135 0.6911 2 B :py 0.1251 -0.6947 -1.6621 -0.0440 -0.1942 -0.2864 3 B :dyz -0.0618 -0.0164 -0.0693 1.3686 -0.3454 0.4900 4 F :py -0.9288 0.3418 -0.2012 -0.3234 -1.3036 0.1166 5 F :py 0.0607 0.1835 -0.0615 -0.7520 2.1043 -0.6321 6 F :dyz 0.0294 0.0032 -0.0372 -0.0349 0.0514 1.0610 Molecular orbitals for symmetry species 4 (A2 ) ------------------------------------------------ Orbital 1 2 1 B :dxy -0.9946 -0.1717 2 F :dxy -0.0356 1.0086 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 15:37:50 2019 Host name : nazare022.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 * * * * * ******************************************************************************* ******************************************************************************* I am freezing! Freezing HF-orbital 1 of symmetry 1 and with orbital energy -26.4347 Freezing HF-orbital 2 of symmetry 1 and with orbital energy -7.6687 In total frozen-core per symmetry-class: 2 0 0 0 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 43 Number of t2 amplitudes : 1894 Total number of amplitudes in ccsd : 1937 Iter. 1: Coupled cluster MP2 energy : -124.2259002864120134 Iter. 1: Coupled cluster CC2 energy : -124.2257238757818527 Iter. 2: Coupled cluster CC2 energy : -124.2280078916998178 Iter. 3: Coupled cluster CC2 energy : -124.2285312816395333 Iter. 4: Coupled cluster CC2 energy : -124.2285112649886827 Iter. 5: Coupled cluster CC2 energy : -124.2285084283600298 Iter. 6: Coupled cluster CC2 energy : -124.2285092384558851 Iter. 7: Coupled cluster CC2 energy : -124.2285091982554945 Iter. 8: Coupled cluster CC2 energy : -124.2285091260462480 Iter. 9: Coupled cluster CC2 energy : -124.2285091273315771 CC2 energy converged to within 0.10D-07 is -124.228509127332 Final 2-norm of the CC vector function: 3.58188079D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -123.9834794102 Total MP2 energy: -124.2259002864 Total CC2 energy: -124.2285091273 +--------------------------------------------+ ! 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: 1937 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 23 Start vector guessed from diagonal ... selected element no. 24 Start vector guessed from diagonal ... selected element no. 39 SYMMETRY CLASS NR. 1 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3768570483 10.2548019334 2 0.5872905843 15.9809897335 3 0.6130546457 16.6820655065 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -123.851652079035063 @@ 1 2 -123.641218542985641 @@ 1 3 -123.615454481607046 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.2548 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7123 % Double Excitation Contribution : 2.2877 % ||T1||/||T2|| : 6.5354 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 23 | | 0.984911 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 3 3 | 23 23 | 276 | -0.046003 | | 1 1 1 1 | 2 1 3 3 | 24 23 | 299 | 0.096718 | | 2 1 2 1 | 2 1 1 3 | 35 23 | 618 | -0.037967 | | 3 1 3 1 | 2 1 1 3 | 40 23 | 803 | -0.037967 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9922 Printed all single excitations greater than 0.197699 Printed all double excitations greater than 0.030250 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.9810 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8844 % Double Excitation Contribution : 2.1156 % ||T1||/||T2|| : 6.8021 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 3 | 24 | | 0.967689 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 2 3 3 | 24 24 | 300 | 0.050443 | | 2 2 1 1 | 2 1 3 3 | 12 11 | 1023 | 0.068419 | | 3 3 1 1 | 2 1 3 3 | 12 11 | 1429 | 0.068419 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9738 Printed all single excitations greater than 0.197873 Printed all double excitations greater than 0.029090 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.6821 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.3868 % Double Excitation Contribution : 3.6132 % ||T1||/||T2|| : 5.1649 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 | 34 | | -0.670421 | | 3 3 | 1 1 | 39 | | 0.670435 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 1 1 1 1 | 34 34 | 595 | 0.063759 | | 2 2 2 2 | 2 1 1 1 | 35 34 | 629 | -0.040813 | | 3 2 3 2 | 4 1 1 1 | 42 34 | 895 | -0.038587 | | 3 2 3 2 | 1 4 1 1 | 39 37 | 778 | 0.038588 | | 3 3 3 3 | 1 1 1 1 | 39 39 | 780 | -0.063762 | | 3 3 3 3 | 2 1 1 1 | 40 39 | 819 | 0.040812 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9557 Printed all single excitations greater than 0.196354 Printed all double excitations greater than 0.038017 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 3831 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 23 Start vector guessed from diagonal ... selected element no. 24 Start vector guessed from diagonal ... selected element no. 39 SYMMETRY CLASS NR. 1 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3408097407 9.2739047971 2 0.4739203116 12.8960276831 3 0.5707149892 15.5299448457 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -123.887699386615282 @@ 1 2 -123.754588815759661 @@ 1 3 -123.657794138124459 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.2739 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.5315 % Double Excitation Contribution (+/-): 0.1056 % / 0.3629 % ||T1||/||T2|| : 14.5761 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 23 | | 0.987138 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 3 3 | 24 23 | (-) 299 | 0.033044 | | 1 1 1 1 | 3 1 3 3 | 25 23 | (-) 323 | -0.020608 | | 2 1 2 1 | 2 1 1 3 | 35 23 | (-) 618 | -0.017807 | | 3 1 3 1 | 2 1 1 3 | 40 23 | (-) 803 | -0.017807 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9882 Printed all single excitations greater than 0.199531 Printed all double excitations greater than 0.013689 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.8960 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.8190 % Double Excitation Contribution (+/-): 0.0309 % / 0.1502 % ||T1||/||T2|| : 23.4819 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 3 | 24 | | 0.990810 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 3 3 | 24 23 | (-) 299 | 0.010015 | | 1 1 1 1 | 3 2 3 3 | 25 24 | (-) 324 | -0.009579 | | 1 1 1 1 | 6 2 3 3 | 28 24 | (-) 402 | 0.009038 | | 2 2 1 1 | 2 1 3 3 | 12 11 | (-) 1023 | -0.015890 | | 3 3 1 1 | 2 1 3 3 | 12 11 | (-) 1429 | -0.015889 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9912 Printed all single excitations greater than 0.199819 Printed all double excitations greater than 0.008509 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.5299 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8935 % Double Excitation Contribution (+/-): 0.5248 % / 0.5817 % ||T1||/||T2|| : 9.4539 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 | 34 | | 0.665600 | | 2 2 | 2 1 | 35 | | -0.202527 | | 3 3 | 1 1 | 39 | | 0.665624 | | 3 3 | 2 1 | 40 | | -0.202534 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 39 34 | (+) 775 | -0.044475 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9849 Printed all single excitations greater than 0.198890 Printed all double excitations greater than 0.021038 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1680 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 11 Start vector guessed from diagonal ... selected element no. 12 Start vector guessed from diagonal ... selected element no. 16 SYMMETRY CLASS NR. 2 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2815089043 7.6602469531 2 0.5360335841 14.5862158067 3 0.6906632926 18.7939042134 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -123.947000223043986 @@ 2 2 -123.692475543219459 @@ 2 3 -123.537845834777883 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.6602 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.6401 % Double Excitation Contribution : 2.3599 % ||T1||/||T2|| : 6.4323 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 11 | | 0.974818 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 6 1 2 | 5 17 | 453 | -0.051176 | | 2 1 1 1 | 1 6 2 2 | 6 17 | 454 | 0.061628 | | 2 1 1 1 | 2 6 2 2 | 7 17 | 455 | -0.054236 | | 2 1 1 1 | 3 6 2 2 | 8 17 | 456 | -0.042068 | | 1 1 2 1 | 1 6 1 2 | 16 17 | 464 | 0.031430 | | 1 1 2 1 | 6 7 1 2 | 21 18 | 497 | 0.043897 | | 3 3 2 1 | 5 3 1 2 | 11 8 | 1327 | 0.042068 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9829 Printed all single excitations greater than 0.197626 Printed all double excitations greater than 0.030724 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.5862 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.5753 % Double Excitation Contribution : 2.4247 % ||T1||/||T2|| : 6.3437 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 2 3 | 12 | | 0.974776 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 6 2 2 | 6 17 | 454 | 0.120455 | | 1 1 2 1 | 5 7 1 2 | 20 18 | 496 | -0.031978 | | 1 1 2 1 | 7 7 1 2 | 22 18 | 498 | -0.037508 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9834 Printed all single excitations greater than 0.197560 Printed all double excitations greater than 0.031143 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 18.7939 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.1060 % Double Excitation Contribution : 4.8940 % ||T1||/||T2|| : 4.4083 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 6 | | -0.941560 | | 2 1 | 2 2 | 7 | | 0.222539 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 9 1 1 | 5 9 | 229 | -0.052012 | | 2 1 1 1 | 2 10 1 1 | 2 10 | 254 | 0.084137 | | 2 1 1 1 | 5 10 1 1 | 5 10 | 257 | -0.048990 | | 1 1 2 1 | 10 9 1 1 | 25 9 | 249 | 0.096531 | | 4 1 3 1 | 2 9 1 1 | 28 9 | 252 | -0.048983 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9798 Printed all single excitations greater than 0.195045 Printed all double excitations greater than 0.044245 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 3332 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 11 Start vector guessed from diagonal ... selected element no. 12 Start vector guessed from diagonal ... selected element no. 16 SYMMETRY CLASS NR. 2 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1697587560 4.6193707318 2 0.4982864076 13.5590628850 3 0.6694871071 18.2176708962 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -124.058750371359878 @@ 2 2 -123.730222719689266 @@ 2 3 -123.559022020183789 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.6194 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.7370 % Double Excitation Contribution (+/-): 0.0512 % / 0.2118 % ||T1||/||T2|| : 19.4752 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 11 | | 0.950768 | | 2 1 | 2 3 | 12 | | -0.300511 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 6 1 2 | 5 17 | (-) 453 | 0.010378 | | 2 1 1 1 | 1 6 2 2 | 6 17 | (-) 454 | -0.020745 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9974 Printed all single excitations greater than 0.199737 Printed all double excitations greater than 0.010256 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.5591 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.7413 % Double Excitation Contribution (+/-): 0.0453 % / 0.2134 % ||T1||/||T2|| : 19.6359 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 11 | | 0.295213 | | 2 1 | 2 3 | 12 | | 0.953256 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 6 2 2 | 6 17 | (-) 454 | -0.013520 | | 2 1 1 1 | 2 6 2 2 | 7 17 | (-) 455 | 0.010680 | | 1 1 2 1 | 2 6 1 2 | 17 17 | (-) 465 | 0.017171 | | 1 1 2 1 | 7 6 1 2 | 22 17 | (-) 470 | 0.010211 | | 1 1 2 1 | 5 7 1 2 | 20 18 | (-) 496 | 0.015015 | | 1 1 2 1 | 6 7 1 2 | 21 18 | (-) 497 | -0.017826 | | 1 1 2 1 | 7 7 1 2 | 22 18 | (-) 498 | 0.013173 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9986 Printed all single excitations greater than 0.199741 Printed all double excitations greater than 0.010172 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 18.2177 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3570 % Double Excitation Contribution (+/-): 0.5421 % / 1.1009 % ||T1||/||T2|| : 7.7371 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 6 | | -0.946264 | | 2 1 | 2 2 | 7 | | 0.276441 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 10 1 1 | 2 10 | (+) 254 | 0.035974 | | 2 1 1 1 | 2 10 1 1 | 2 10 | (-) 254 | -0.041448 | | 1 1 2 1 | 10 9 1 1 | 25 9 | (-) 249 | -0.038409 | | 4 1 3 1 | 2 9 1 1 | 28 9 | (+) 252 | -0.027246 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9885 Printed all single excitations greater than 0.198350 Printed all double excitations greater than 0.025636 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1680 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 11 Start vector guessed from diagonal ... selected element no. 12 Start vector guessed from diagonal ... selected element no. 18 SYMMETRY CLASS NR. 3 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2815089043 7.6602469531 2 0.5360335841 14.5862158067 3 0.6906632926 18.7939042134 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -123.947000223043986 @@ 3 2 -123.692475543219459 @@ 3 3 -123.537845834777883 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.6602 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.6401 % Double Excitation Contribution : 2.3599 % ||T1||/||T2|| : 6.4323 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 11 | | 0.974818 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 6 1 2 | 5 17 | 453 | -0.051176 | | 3 1 1 1 | 1 6 2 2 | 6 17 | 454 | 0.061628 | | 3 1 1 1 | 2 6 2 2 | 7 17 | 455 | -0.054236 | | 3 1 1 1 | 3 6 2 2 | 8 17 | 456 | 0.042068 | | 1 1 3 1 | 4 6 1 2 | 21 17 | 469 | 0.031430 | | 1 1 3 1 | 4 7 1 2 | 21 18 | 497 | 0.043897 | | 3 2 2 1 | 5 3 1 2 | 11 8 | 1327 | 0.042068 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9829 Printed all single excitations greater than 0.197626 Printed all double excitations greater than 0.030724 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.5862 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.5753 % Double Excitation Contribution : 2.4247 % ||T1||/||T2|| : 6.3437 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 2 3 | 12 | | 0.974776 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 6 2 2 | 6 17 | 454 | 0.120455 | | 1 1 3 1 | 3 7 1 2 | 20 18 | 496 | -0.031978 | | 1 1 3 1 | 5 7 1 2 | 22 18 | 498 | -0.037508 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9834 Printed all single excitations greater than 0.197560 Printed all double excitations greater than 0.031143 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 18.7939 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.1060 % Double Excitation Contribution : 4.8940 % ||T1||/||T2|| : 4.4083 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 6 | | -0.941560 | | 3 1 | 2 2 | 7 | | 0.222539 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 9 1 1 | 5 9 | 229 | -0.052012 | | 3 1 1 1 | 2 10 1 1 | 2 10 | 254 | 0.096531 | | 3 1 1 1 | 5 10 1 1 | 5 10 | 257 | -0.048983 | | 1 1 3 1 | 8 9 1 1 | 25 9 | 249 | 0.084137 | | 1 1 3 1 | 11 9 1 1 | 28 9 | 252 | -0.048990 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9798 Printed all single excitations greater than 0.195045 Printed all double excitations greater than 0.044245 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 3332 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 11 Start vector guessed from diagonal ... selected element no. 12 Start vector guessed from diagonal ... selected element no. 18 SYMMETRY CLASS NR. 3 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1697587560 4.6193707318 2 0.4982864076 13.5590628850 3 0.6694871071 18.2176708962 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -124.058750371359878 @@ 3 2 -123.730222719689266 @@ 3 3 -123.559022020183789 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.6194 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.7370 % Double Excitation Contribution (+/-): 0.0512 % / 0.2118 % ||T1||/||T2|| : 19.4752 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 11 | | 0.950768 | | 3 1 | 2 3 | 12 | | -0.300511 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 6 1 2 | 5 17 | (-) 453 | 0.010378 | | 3 1 1 1 | 1 6 2 2 | 6 17 | (-) 454 | -0.020745 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9974 Printed all single excitations greater than 0.199737 Printed all double excitations greater than 0.010256 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.5591 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.7413 % Double Excitation Contribution (+/-): 0.0453 % / 0.2134 % ||T1||/||T2|| : 19.6359 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 11 | | 0.295213 | | 3 1 | 2 3 | 12 | | 0.953256 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 6 2 2 | 6 17 | (-) 454 | -0.013520 | | 3 1 1 1 | 2 6 2 2 | 7 17 | (-) 455 | 0.010680 | | 4 1 2 1 | 2 6 1 2 | 17 17 | (-) 465 | 0.010211 | | 1 1 3 1 | 5 6 1 2 | 22 17 | (-) 470 | 0.017171 | | 1 1 3 1 | 3 7 1 2 | 20 18 | (-) 496 | 0.015015 | | 1 1 3 1 | 4 7 1 2 | 21 18 | (-) 497 | -0.017826 | | 1 1 3 1 | 5 7 1 2 | 22 18 | (-) 498 | 0.013173 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9986 Printed all single excitations greater than 0.199741 Printed all double excitations greater than 0.010172 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 18.2177 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3570 % Double Excitation Contribution (+/-): 0.5421 % / 1.1009 % ||T1||/||T2|| : 7.7371 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 6 | | -0.946264 | | 3 1 | 2 2 | 7 | | 0.276441 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 10 1 1 | 2 10 | (-) 254 | -0.038409 | | 3 1 1 1 | 5 10 1 1 | 5 10 | (+) 257 | -0.027246 | | 1 1 3 1 | 8 9 1 1 | 25 9 | (-) 249 | -0.041448 | | 2 2 3 1 | 3 1 1 3 | 14 11 | (+) 1378 | -0.035974 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9885 Printed all single excitations greater than 0.198350 Printed all double excitations greater than 0.025636 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1488 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 12 Start vector guessed from diagonal ... selected element no. 7 Start vector guessed from diagonal ... selected element no.307 SYMMETRY CLASS NR. 4 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.6112311338 16.6324452226 2 0.6130556811 16.6820936805 3 0.8799569845 23.9448475940 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -123.617277993541904 @@ 4 2 -123.615453446232664 @@ 4 3 -123.348552142813517 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.6324 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.0200 % Double Excitation Contribution : 3.9800 % ||T1||/||T2|| : 4.9118 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 | 12 | | 0.667557 | | 3 2 | 1 1 | 7 | | -0.667557 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 8 2 2 | 4 19 | 1076 | 0.057680 | | 3 1 2 1 | 3 8 1 2 | 9 19 | 1081 | 0.057680 | | 3 1 2 1 | 5 10 1 3 | 11 32 | 1291 | -0.057680 | | 2 1 3 1 | 5 10 1 3 | 16 32 | 1296 | -0.057680 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9511 Printed all single excitations greater than 0.195980 Printed all double excitations greater than 0.039900 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.6821 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.3733 % Double Excitation Contribution : 4.6267 % ||T1||/||T2|| : 4.5402 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 | 12 | | 0.666893 | | 3 2 | 1 1 | 7 | | 0.666893 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 3 | 11 11 | 291 | 0.051856 | | 4 1 1 1 | 2 8 2 2 | 4 19 | 1076 | -0.066616 | | 3 1 2 1 | 3 8 1 2 | 9 19 | 1081 | -0.060226 | | 3 1 2 1 | 5 10 1 3 | 11 32 | 1291 | -0.060226 | | 2 1 3 1 | 5 10 1 3 | 16 32 | 1296 | -0.066616 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9531 Printed all single excitations greater than 0.195319 Printed all double excitations greater than 0.043019 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 23.9448 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 80.6584 % Double Excitation Contribution : 19.3416 % ||T1||/||T2|| : 2.0421 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 3 | 5 | | -0.894733 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 3 | 11 11 | 291 | -0.413578 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9857 Printed all single excitations greater than 0.179620 Printed all double excitations greater than 0.087958 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 2960 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 12 Start vector guessed from diagonal ... selected element no. 7 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 0.5918085482 16.1039297825 2 0.6093697362 16.5817940171 3 0.8617956840 23.4506534676 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -123.636700579177983 @@ 4 2 -123.619139391152487 @@ 4 3 -123.366713443338398 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.1039 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7800 % Double Excitation Contribution (+/-): 0.3262 % / 0.8938 % ||T1||/||T2|| : 8.9981 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 | 12 | | 0.670609 | | 3 2 | 1 1 | 7 | | 0.670609 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 8 2 2 | 4 19 | (-) 1076 | 0.027260 | | 3 1 2 1 | 3 8 1 2 | 9 19 | (-) 1081 | 0.024067 | | 3 1 2 1 | 5 10 1 3 | 11 32 | (-) 1291 | 0.024067 | | 2 1 3 1 | 5 10 1 3 | 16 32 | (-) 1296 | 0.027260 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9498 Printed all single excitations greater than 0.198776 Printed all double excitations greater than 0.022091 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.5818 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5472 % Double Excitation Contribution (+/-): 0.3536 % / 1.0992 % ||T1||/||T2|| : 8.2361 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 | 12 | | -0.676191 | | 3 2 | 1 1 | 7 | | 0.676191 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 3 | 11 11 | (-) 291 | -0.024289 | | 4 1 1 1 | 2 8 2 2 | 4 19 | (-) 1076 | 0.032409 | | 3 1 2 1 | 3 8 1 2 | 9 19 | (-) 1081 | 0.025925 | | 3 1 2 1 | 5 10 1 3 | 11 32 | (-) 1291 | -0.025925 | | 2 1 3 1 | 5 10 1 3 | 16 32 | (-) 1296 | -0.032409 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9584 Printed all single excitations greater than 0.198542 Printed all double excitations greater than 0.024106 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 23.4507 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.7609 % Double Excitation Contribution (+/-): 0.0350 % / 0.2041 % ||T1||/||T2|| : 20.4276 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 3 | 5 | | -0.989990 | +-----------------------------------------------------------------------------+ | 1 2 3 1 | 10 1 1 3 | 27 11 | (-) 307 | -0.014153 | | 3 1 1 2 | 1 1 3 1 | 11 16 | (-) 431 | 0.014153 | | 4 1 1 1 | 1 2 2 2 | 3 13 | (-) 979 | -0.013684 | | 4 1 1 1 | 2 2 2 2 | 4 13 | (-) 980 | 0.016825 | | 4 1 1 1 | 1 2 3 2 | 5 13 | (-) 981 | -0.014346 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9905 Printed all single excitations greater than 0.199761 Printed all double excitations greater than 0.009779 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 43 Number of t2 amplitudes : 1894 Total number of amplitudes in ccsd : 1937 Iter. 1: Coupled cluster RSTAR energy : -124.2285091273315771 Iter. 1: Coupled cluster CCSD energy : -124.2338135785108904 Iter. 2: Coupled cluster CCSD energy : -124.2405614680996706 Iter. 3: Coupled cluster CCSD energy : -124.2405165403208116 Iter. 4: Coupled cluster CCSD energy : -124.2404562530457213 Iter. 5: Coupled cluster CCSD energy : -124.2404542447017377 Iter. 6: Coupled cluster CCSD energy : -124.2404412835477245 Iter. 7: Coupled cluster CCSD energy : -124.2404407906389139 Iter. 8: Coupled cluster CCSD energy : -124.2404407786908109 Iter. 9: Coupled cluster CCSD energy : -124.2404407793791279 CCSD energy converged to within 0.10D-07 is -124.240440779379 Final 2-norm of the CC vector function: 1.29924018D-06 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -123.9834794102 Total RSTAR energy: -124.2285091273 Total CCSD energy: -124.2404407794 +--------------------------------------------+ ! 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: 1937 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 0.3775347890 10.2732441968 2 0.5285501913 14.3825823298 3 0.5698583834 15.5066354150 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -123.862905990352345 @@ 1 2 -123.711890588077679 @@ 1 3 -123.670582396015718 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.2732 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.6833 % Double Excitation Contribution : 4.3167 % ||T1||/||T2|| : 4.7081 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 23 | | 0.974729 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 3 3 | 23 23 | 276 | -0.056777 | | 1 1 1 1 | 2 1 3 3 | 24 23 | 299 | 0.134588 | | 1 1 1 1 | 3 1 3 3 | 25 23 | 323 | -0.059030 | | 2 1 2 1 | 2 1 1 3 | 35 23 | 618 | -0.052156 | | 3 1 3 1 | 2 1 1 3 | 40 23 | 803 | -0.052156 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9901 Printed all single excitations greater than 0.195636 Printed all double excitations greater than 0.041553 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.3826 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 22.6086 % Double Excitation Contribution : 77.3914 % ||T1||/||T2|| : 0.5405 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 4 3 | 26 | | -0.260444 | | 2 2 | 1 1 | 34 | | 0.269998 | | 3 3 | 1 1 | 39 | | -0.269998 | +-----------------------------------------------------------------------------+ | 2 2 1 1 | 1 1 3 3 | 11 11 | 1012 | 0.494086 | | 2 2 1 1 | 2 1 3 3 | 12 11 | 1023 | -0.361561 | | 3 3 1 1 | 1 1 3 3 | 11 11 | 1418 | -0.494086 | | 3 3 1 1 | 2 1 3 3 | 12 11 | 1429 | 0.361561 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9815 Printed all single excitations greater than 0.095097 Printed all double excitations greater than 0.175945 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.5066 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 69.8292 % Double Excitation Contribution : 30.1708 % ||T1||/||T2|| : 1.5213 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 3 | 24 | | 0.790812 | +-----------------------------------------------------------------------------+ | 2 2 1 1 | 1 1 3 3 | 11 11 | 1012 | -0.232813 | | 2 2 1 1 | 2 1 3 3 | 12 11 | 1023 | 0.287232 | | 3 3 1 1 | 1 1 3 3 | 11 11 | 1418 | -0.232813 | | 3 3 1 1 | 2 1 3 3 | 12 11 | 1429 | 0.287232 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9480 Printed all single excitations greater than 0.167128 Printed all double excitations greater than 0.109856 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 3831 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 0.3443819780 9.3711103197 2 0.4798320941 13.0568954688 3 0.5689358255 15.4815313374 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -123.896058801329531 @@ 1 2 -123.760608685279465 @@ 1 3 -123.671504953919637 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.3711 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1284 % Double Excitation Contribution (+/-): 0.1259 % / 0.7457 % ||T1||/||T2|| : 10.6647 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 23 | | 0.985698 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 3 3 | 24 23 | (-) 299 | 0.047819 | | 1 1 1 1 | 3 1 3 3 | 25 23 | (-) 323 | -0.032497 | | 2 1 2 1 | 1 1 1 3 | 34 23 | (-) 584 | 0.018784 | | 2 1 2 1 | 2 1 1 3 | 35 23 | (-) 618 | -0.025321 | | 3 1 3 1 | 1 1 1 3 | 39 23 | (-) 764 | 0.018784 | | 3 1 3 1 | 2 1 1 3 | 40 23 | (-) 803 | -0.025321 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9884 Printed all single excitations greater than 0.199127 Printed all double excitations greater than 0.018672 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.0569 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4045 % Double Excitation Contribution (+/-): 0.0363 % / 0.5592 % ||T1||/||T2|| : 12.9202 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 3 | 24 | | 0.988694 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 3 3 | 24 23 | (-) 299 | 0.019023 | | 1 1 1 1 | 3 2 3 3 | 25 24 | (-) 324 | -0.016434 | | 2 2 1 1 | 2 1 3 3 | 12 11 | (-) 1023 | -0.041402 | | 3 3 1 1 | 2 1 3 3 | 12 11 | (-) 1429 | -0.041402 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9907 Printed all single excitations greater than 0.199404 Printed all double excitations greater than 0.015433 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.4815 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6240 % Double Excitation Contribution (+/-): 0.5384 % / 0.8376 % ||T1||/||T2|| : 8.4660 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 | 34 | | 0.661150 | | 2 2 | 2 1 | 35 | | -0.210729 | | 3 3 | 1 1 | 39 | | 0.661167 | | 3 3 | 2 1 | 40 | | -0.210734 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 39 34 | (+) 775 | -0.038261 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9821 Printed all single excitations greater than 0.198619 Printed all double excitations greater than 0.023461 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1680 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 0.2805256174 7.6334903568 2 0.5261964949 14.3185349915 3 0.6979285122 18.9916008979 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -123.959915161943840 @@ 2 2 -123.714244284521826 @@ 2 3 -123.542512267131755 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.6335 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.3684 % Double Excitation Contribution : 4.6316 % ||T1||/||T2|| : 4.5377 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 11 | | 0.963351 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 6 1 2 | 5 17 | 453 | -0.078940 | | 2 1 1 1 | 1 6 2 2 | 6 17 | 454 | 0.087696 | | 2 1 1 1 | 2 6 2 2 | 7 17 | 455 | -0.087763 | | 2 1 1 1 | 3 6 2 2 | 8 17 | 456 | -0.056874 | | 1 1 2 1 | 1 6 1 2 | 16 17 | 464 | 0.044907 | | 1 1 2 1 | 6 7 1 2 | 21 18 | 497 | 0.057131 | | 3 3 2 1 | 5 3 1 2 | 11 8 | 1327 | 0.056874 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9805 Printed all single excitations greater than 0.195313 Printed all double excitations greater than 0.043042 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.3185 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.7747 % Double Excitation Contribution : 9.2253 % ||T1||/||T2|| : 3.1368 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 2 3 | 12 | | 0.941487 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 6 2 2 | 6 17 | 454 | 0.254995 | | 1 1 2 1 | 5 7 1 2 | 20 18 | 496 | -0.075851 | | 1 1 2 1 | 6 7 1 2 | 21 18 | 497 | -0.072983 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9811 Printed all single excitations greater than 0.190552 Printed all double excitations greater than 0.060746 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 18.9916 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 82.9148 % Double Excitation Contribution : 17.0852 % ||T1||/||T2|| : 2.2030 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 | 16 | | -0.244640 | | 2 1 | 1 2 | 6 | | -0.844006 | | 2 1 | 2 2 | 7 | | 0.222082 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 6 1 2 | 5 17 | 453 | -0.299141 | | 1 1 2 1 | 5 7 1 2 | 20 18 | 496 | 0.171531 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9698 Printed all single excitations greater than 0.182115 Printed all double excitations greater than 0.082669 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 3332 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 0.1759478908 4.7877856581 2 0.5017838745 13.6542337991 3 0.6769077818 18.4195977242 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -124.064492888556785 @@ 2 2 -123.738656904890746 @@ 2 3 -123.563532997619944 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.7878 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.5314 % Double Excitation Contribution (+/-): 0.0538 % / 0.4148 % ||T1||/||T2|| : 14.5744 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 11 | | 0.950262 | | 2 1 | 2 3 | 12 | | -0.298827 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 6 1 2 | 5 17 | (-) 453 | 0.018956 | | 2 1 1 1 | 1 6 2 2 | 6 17 | (-) 454 | -0.030861 | | 2 1 1 1 | 2 6 2 2 | 7 17 | (-) 455 | 0.019223 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9970 Printed all single excitations greater than 0.199531 Printed all double excitations greater than 0.013691 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.6542 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2924 % Double Excitation Contribution (+/-): 0.0697 % / 0.6379 % ||T1||/||T2|| : 11.8456 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 11 | | 0.290379 | | 2 1 | 2 3 | 12 | | 0.952574 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 6 2 2 | 6 17 | (-) 454 | -0.023951 | | 2 1 1 1 | 2 6 2 2 | 7 17 | (-) 455 | 0.017388 | | 1 1 2 1 | 2 6 1 2 | 17 17 | (-) 465 | 0.030480 | | 1 1 2 1 | 7 6 1 2 | 22 17 | (-) 470 | 0.017238 | | 1 1 2 1 | 5 7 1 2 | 20 18 | (-) 496 | 0.034161 | | 1 1 2 1 | 6 7 1 2 | 21 18 | (-) 497 | -0.030719 | | 1 1 2 1 | 7 7 1 2 | 22 18 | (-) 498 | 0.025813 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9983 Printed all single excitations greater than 0.199291 Printed all double excitations greater than 0.016824 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 18.4196 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9590 % Double Excitation Contribution (+/-): 0.4699 % / 1.5711 % ||T1||/||T2|| : 6.9280 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 6 | | -0.931509 | | 2 1 | 2 2 | 7 | | 0.293149 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 10 1 1 | 2 10 | (-) 254 | -0.034769 | | 2 1 1 1 | 5 6 1 2 | 5 17 | (-) 453 | -0.048176 | | 1 1 2 1 | 10 9 1 1 | 25 9 | (-) 249 | -0.031655 | | 1 1 2 1 | 7 5 1 2 | 22 16 | (+) 442 | 0.030874 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9794 Printed all single excitations greater than 0.197949 Printed all double excitations greater than 0.028572 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1680 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 0.2805256174 7.6334903568 2 0.5261964949 14.3185349915 3 0.6979285122 18.9916008979 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -123.959915161943840 @@ 3 2 -123.714244284521840 @@ 3 3 -123.542512267131755 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.6335 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.3684 % Double Excitation Contribution : 4.6316 % ||T1||/||T2|| : 4.5377 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 11 | | 0.963351 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 6 1 2 | 5 17 | 453 | -0.078940 | | 3 1 1 1 | 1 6 2 2 | 6 17 | 454 | 0.087696 | | 3 1 1 1 | 2 6 2 2 | 7 17 | 455 | -0.087763 | | 3 1 1 1 | 3 6 2 2 | 8 17 | 456 | 0.056874 | | 1 1 3 1 | 4 6 1 2 | 21 17 | 469 | 0.044907 | | 1 1 3 1 | 4 7 1 2 | 21 18 | 497 | 0.057131 | | 3 2 2 1 | 5 3 1 2 | 11 8 | 1327 | 0.056874 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9805 Printed all single excitations greater than 0.195313 Printed all double excitations greater than 0.043042 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.3185 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.7747 % Double Excitation Contribution : 9.2253 % ||T1||/||T2|| : 3.1368 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 2 3 | 12 | | 0.941487 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 6 2 2 | 6 17 | 454 | 0.254995 | | 1 1 3 1 | 3 7 1 2 | 20 18 | 496 | -0.075851 | | 1 1 3 1 | 4 7 1 2 | 21 18 | 497 | -0.072983 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9811 Printed all single excitations greater than 0.190552 Printed all double excitations greater than 0.060746 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 18.9916 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 82.9148 % Double Excitation Contribution : 17.0852 % ||T1||/||T2|| : 2.2030 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 | 18 | | -0.244640 | | 3 1 | 1 2 | 6 | | -0.844006 | | 3 1 | 2 2 | 7 | | 0.222082 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 6 1 2 | 5 17 | 453 | -0.299141 | | 1 1 3 1 | 3 7 1 2 | 20 18 | 496 | 0.171531 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9698 Printed all single excitations greater than 0.182115 Printed all double excitations greater than 0.082669 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 3332 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 0.1759478908 4.7877856581 2 0.5017838745 13.6542337991 3 0.6769077818 18.4195977242 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -124.064492888556785 @@ 3 2 -123.738656904890775 @@ 3 3 -123.563532997619944 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.7878 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.5314 % Double Excitation Contribution (+/-): 0.0538 % / 0.4148 % ||T1||/||T2|| : 14.5744 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 11 | | 0.950262 | | 3 1 | 2 3 | 12 | | -0.298827 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 6 1 2 | 5 17 | (-) 453 | 0.018956 | | 3 1 1 1 | 1 6 2 2 | 6 17 | (-) 454 | -0.030861 | | 3 1 1 1 | 2 6 2 2 | 7 17 | (-) 455 | 0.019223 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9970 Printed all single excitations greater than 0.199531 Printed all double excitations greater than 0.013691 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.6542 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2924 % Double Excitation Contribution (+/-): 0.0697 % / 0.6379 % ||T1||/||T2|| : 11.8456 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 11 | | 0.290379 | | 3 1 | 2 3 | 12 | | 0.952574 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 6 2 2 | 6 17 | (-) 454 | -0.023951 | | 3 1 1 1 | 2 6 2 2 | 7 17 | (-) 455 | 0.017388 | | 4 1 2 1 | 2 6 1 2 | 17 17 | (-) 465 | 0.017238 | | 1 1 3 1 | 5 6 1 2 | 22 17 | (-) 470 | 0.030480 | | 1 1 3 1 | 3 7 1 2 | 20 18 | (-) 496 | 0.034161 | | 1 1 3 1 | 4 7 1 2 | 21 18 | (-) 497 | -0.030719 | | 1 1 3 1 | 5 7 1 2 | 22 18 | (-) 498 | 0.025813 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9983 Printed all single excitations greater than 0.199291 Printed all double excitations greater than 0.016824 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 18.4196 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9590 % Double Excitation Contribution (+/-): 0.4699 % / 1.5711 % ||T1||/||T2|| : 6.9280 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 6 | | -0.931509 | | 3 1 | 2 2 | 7 | | 0.293149 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 10 1 1 | 2 10 | (-) 254 | -0.031655 | | 3 1 1 1 | 5 6 1 2 | 5 17 | (-) 453 | -0.048176 | | 1 1 3 1 | 8 9 1 1 | 25 9 | (-) 249 | -0.034769 | | 1 1 3 1 | 5 5 1 2 | 22 16 | (+) 442 | 0.030874 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9794 Printed all single excitations greater than 0.197949 Printed all double excitations greater than 0.028572 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1488 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 0.5285509184 14.3826021163 2 0.6113327724 16.6352109497 3 0.6265483138 17.0492468934 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -123.711889860936793 @@ 4 2 -123.629108006985646 @@ 4 3 -123.613892465563012 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.3826 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 15.1716 % Double Excitation Contribution : 84.8284 % ||T1||/||T2|| : 0.4229 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 | 12 | | -0.221186 | | 3 2 | 1 1 | 7 | | -0.221186 | | 4 1 | 1 3 | 5 | | -0.213335 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 3 | 11 11 | 291 | -0.809495 | | 3 2 1 1 | 2 1 3 3 | 12 11 | 292 | 0.296186 | | 3 2 1 1 | 1 2 3 3 | 11 12 | 319 | 0.296186 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9870 Printed all single excitations greater than 0.077901 Printed all double excitations greater than 0.184205 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.6352 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.8314 % Double Excitation Contribution : 5.1686 % ||T1||/||T2|| : 4.2834 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 | 12 | | 0.660320 | | 3 2 | 1 1 | 7 | | -0.660320 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 8 2 2 | 4 19 | 1076 | 0.055079 | | 3 1 2 1 | 3 8 1 2 | 9 19 | 1081 | 0.055079 | | 3 1 2 1 | 5 10 1 3 | 11 32 | 1291 | -0.055079 | | 2 1 3 1 | 5 10 1 3 | 16 32 | 1296 | -0.055079 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9403 Printed all single excitations greater than 0.194763 Printed all double excitations greater than 0.045469 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.0492 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 82.6306 % Double Excitation Contribution : 17.3694 % ||T1||/||T2|| : 2.1811 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 | 12 | | 0.613242 | | 3 2 | 1 1 | 7 | | 0.613242 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 3 | 11 11 | 291 | -0.319378 | | 3 2 1 1 | 2 1 3 3 | 12 11 | 292 | 0.107419 | | 3 2 1 1 | 1 2 3 3 | 11 12 | 319 | 0.107419 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9366 Printed all single excitations greater than 0.181803 Printed all double excitations greater than 0.083353 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 2960 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 0.5157337791 14.0338300121 2 0.5913577534 16.0916630322 3 0.6217831407 16.9195799372 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -123.724707000317380 @@ 4 2 -123.649083026019611 @@ 4 3 -123.618657638667457 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.0338 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 29.0823 % Double Excitation Contribution (+/-): 0.5283 % / 70.3894 % ||T1||/||T2|| : 0.6404 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 | 12 | | 0.366134 | | 3 2 | 1 1 | 7 | | -0.366134 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 3 | 11 11 | (-) 291 | 0.737098 | | 3 2 1 1 | 2 1 3 3 | 12 11 | (-) 292 | -0.268936 | | 3 2 1 1 | 1 2 3 3 | 11 12 | (-) 319 | -0.268936 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9778 Printed all single excitations greater than 0.107856 Printed all double excitations greater than 0.168425 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.0917 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4946 % Double Excitation Contribution (+/-): 0.3311 % / 1.1743 % ||T1||/||T2|| : 8.0888 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 | 12 | | 0.666745 | | 2 3 | 2 1 | 13 | | -0.201439 | | 3 2 | 1 1 | 7 | | 0.666745 | | 3 2 | 2 1 | 8 | | -0.201439 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 8 2 2 | 4 19 | (-) 1076 | 0.026524 | | 2 1 3 1 | 5 10 1 3 | 16 32 | (-) 1296 | 0.026524 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9857 Printed all single excitations greater than 0.198489 Printed all double excitations greater than 0.024539 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.9196 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.2057 % Double Excitation Contribution (+/-): 0.3264 % / 4.4680 % ||T1||/||T2|| : 4.4562 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 | 12 | | -0.660510 | | 3 2 | 1 1 | 7 | | 0.660510 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 3 | 11 11 | (-) 291 | 0.159926 | | 3 2 1 1 | 2 1 3 3 | 12 11 | (-) 292 | -0.052944 | | 3 2 1 1 | 1 2 3 3 | 11 12 | (-) 319 | -0.052944 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9506 Printed all single excitations greater than 0.195147 Printed all double excitations greater than 0.043792 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 43 Number of t2 amplitudes : 1894 Total number of amplitudes in ccsd : 1937 Iter. 1: Coupled cluster RSTAR energy : -124.2404407793791279 Iter. 1: Coupled cluster CC3 energy : -124.2455714777009206 Iter. 2: Coupled cluster CC3 energy : -124.2454532615931555 Iter. 3: Coupled cluster CC3 energy : -124.2457402893834200 Iter. 4: Coupled cluster CC3 energy : -124.2457737141209719 Iter. 5: Coupled cluster CC3 energy : -124.2457717077808610 Iter. 6: Coupled cluster CC3 energy : -124.2457714073213140 Iter. 7: Coupled cluster CC3 energy : -124.2457714429750268 Iter. 8: Coupled cluster CC3 energy : -124.2457714249416938 Iter. 9: Coupled cluster CC3 energy : -124.2457714296407971 CC3 energy converged to within 0.10D-07 is -124.245771429641 Final 2-norm of the CC vector function: 2.05224910D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -123.9834794102 Total RSTAR energy: -124.2404407794 Total CC3 energy: -124.2457714296 +--------------------------------------------+ ! 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: 1937 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= 0.569858 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3730501648 10.1512113643 2 0.5008477458 13.6287604423 3 0.5510721571 14.9954361955 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -123.872721264830105 @@ 1 2 -123.744923683818499 @@ 1 3 -123.694699272494518 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.1512 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.0640 % Double Excitation Contribution : 4.9360 % ||T1||/||T2|| : 4.3885 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 23 | | 0.971861 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 3 3 | 23 23 | 276 | -0.063081 | | 1 1 1 1 | 2 1 3 3 | 24 23 | 299 | 0.138975 | | 1 1 1 1 | 3 1 3 3 | 25 23 | 323 | -0.059116 | | 2 1 2 1 | 1 1 1 3 | 34 23 | 584 | 0.044754 | | 2 1 2 1 | 2 1 1 3 | 35 23 | 618 | -0.058800 | | 3 1 3 1 | 1 1 1 3 | 39 23 | 764 | 0.044754 | | 3 1 3 1 | 2 1 1 3 | 40 23 | 803 | -0.058800 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9911 Printed all single excitations greater than 0.195002 Printed all double excitations greater than 0.044434 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.6288 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 15.8299 % Double Excitation Contribution : 84.1701 % ||T1||/||T2|| : 0.4337 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 4 3 | 26 | | -0.247159 | | 2 2 | 1 1 | 34 | | 0.211252 | | 3 3 | 1 1 | 39 | | -0.211252 | +-----------------------------------------------------------------------------+ | 2 2 1 1 | 1 1 3 3 | 11 11 | 1012 | 0.522011 | | 2 2 1 1 | 2 1 3 3 | 12 11 | 1023 | -0.370224 | | 3 3 1 1 | 1 1 3 3 | 11 11 | 1418 | -0.522011 | | 3 3 1 1 | 2 1 3 3 | 12 11 | 1429 | 0.370224 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9846 Printed all single excitations greater than 0.079574 Printed all double excitations greater than 0.183488 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.9954 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 26.4440 % Double Excitation Contribution : 73.5560 % ||T1||/||T2|| : 0.5996 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 3 | 24 | | 0.445487 | | 1 1 | 3 3 | 25 | | 0.117391 | | 2 2 | 1 1 | 34 | | -0.145274 | | 3 3 | 1 1 | 39 | | -0.145274 | +-----------------------------------------------------------------------------+ | 2 2 1 1 | 1 1 3 3 | 11 11 | 1012 | -0.460014 | | 2 2 1 1 | 2 1 3 3 | 12 11 | 1023 | 0.375439 | | 3 3 1 1 | 1 1 3 3 | 11 11 | 1418 | -0.460014 | | 3 3 1 1 | 2 1 3 3 | 12 11 | 1429 | 0.375439 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9796 Printed all single excitations greater than 0.102847 Printed all double excitations greater than 0.171530 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= 0.551072 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.373102 10.152614 2 0.501034 13.633825 3 0.551229 14.999699 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= 0.551229 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.373101 10.152604 2 0.501033 13.633790 3 0.551228 14.999672 Converged root to diff. 0.000001 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 3 -123.694543619582689 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.1526 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.0676 % Double Excitation Contribution : 4.9324 % ||T1||/||T2|| : 4.3902 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 23 | | 0.971878 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 3 3 | 23 23 | 276 | -0.063035 | | 1 1 1 1 | 2 1 3 3 | 24 23 | 299 | 0.138944 | | 1 1 1 1 | 3 1 3 3 | 25 23 | 323 | -0.059126 | | 2 1 2 1 | 1 1 1 3 | 34 23 | 584 | 0.044720 | | 2 1 2 1 | 2 1 1 3 | 35 23 | 618 | -0.058768 | | 3 1 3 1 | 1 1 1 3 | 39 23 | 764 | 0.044720 | | 3 1 3 1 | 2 1 1 3 | 40 23 | 803 | -0.058768 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9911 Printed all single excitations greater than 0.195005 Printed all double excitations greater than 0.044418 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.6338 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 15.8439 % Double Excitation Contribution : 84.1561 % ||T1||/||T2|| : 0.4339 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 4 3 | 26 | | -0.247275 | | 2 2 | 1 1 | 34 | | 0.211342 | | 3 3 | 1 1 | 39 | | -0.211342 | +-----------------------------------------------------------------------------+ | 2 2 1 1 | 1 1 3 3 | 11 11 | 1012 | 0.521914 | | 2 2 1 1 | 2 1 3 3 | 12 11 | 1023 | -0.370271 | | 3 3 1 1 | 1 1 3 3 | 11 11 | 1418 | -0.521914 | | 3 3 1 1 | 2 1 3 3 | 12 11 | 1429 | 0.370271 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9846 Printed all single excitations greater than 0.079609 Printed all double excitations greater than 0.183473 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.9997 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 26.6649 % Double Excitation Contribution : 73.3351 % ||T1||/||T2|| : 0.6030 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 3 | 24 | | 0.447703 | | 1 1 | 3 3 | 25 | | 0.117276 | | 2 2 | 1 1 | 34 | | -0.145602 | | 3 3 | 1 1 | 39 | | -0.145602 | +-----------------------------------------------------------------------------+ | 2 2 1 1 | 1 1 3 3 | 11 11 | 1012 | -0.458996 | | 2 2 1 1 | 2 1 3 3 | 12 11 | 1023 | 0.375213 | | 3 3 1 1 | 1 1 3 3 | 11 11 | 1418 | -0.458996 | | 3 3 1 1 | 2 1 3 3 | 12 11 | 1429 | 0.375213 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9795 Printed all single excitations greater than 0.103276 Printed all double excitations greater than 0.171272 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= 0.501033 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.373235 10.156249 2 0.501528 13.647260 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= 0.501528 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.373234 10.156219 2 0.501524 13.647151 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 -123.744247834949277 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.1562 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.0791 % Double Excitation Contribution : 4.9209 % ||T1||/||T2|| : 4.3956 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 23 | | 0.971934 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 3 3 | 23 23 | 276 | -0.062909 | | 1 1 1 1 | 2 1 3 3 | 24 23 | 299 | 0.138861 | | 1 1 1 1 | 3 1 3 3 | 25 23 | 323 | -0.059130 | | 2 1 2 1 | 1 1 1 3 | 34 23 | 584 | 0.044594 | | 2 1 2 1 | 2 1 1 3 | 35 23 | 618 | -0.058648 | | 3 1 3 1 | 1 1 1 3 | 39 23 | 764 | 0.044594 | | 3 1 3 1 | 2 1 1 3 | 40 23 | 803 | -0.058648 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9911 Printed all single excitations greater than 0.195017 Printed all double excitations greater than 0.044366 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.6472 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 15.9093 % Double Excitation Contribution : 84.0907 % ||T1||/||T2|| : 0.4350 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 4 3 | 26 | | -0.247606 | | 2 2 | 1 1 | 34 | | 0.211875 | | 3 3 | 1 1 | 39 | | -0.211875 | +-----------------------------------------------------------------------------+ | 2 2 1 1 | 1 1 3 3 | 11 11 | 1012 | 0.521552 | | 2 2 1 1 | 2 1 3 3 | 12 11 | 1023 | -0.370357 | | 3 3 1 1 | 1 1 3 3 | 11 11 | 1418 | -0.521552 | | 3 3 1 1 | 2 1 3 3 | 12 11 | 1429 | 0.370357 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9846 Printed all single excitations greater than 0.079773 Printed all double excitations greater than 0.183402 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.373234 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.373552 10.164880 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.373552 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.373552 10.164862 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 -123.872219609390285 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.1649 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.1053 % Double Excitation Contribution : 4.8947 % ||T1||/||T2|| : 4.4080 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 23 | | 0.972058 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 3 3 | 23 23 | 276 | -0.062644 | | 1 1 1 1 | 2 1 3 3 | 24 23 | 299 | 0.138693 | | 1 1 1 1 | 3 1 3 3 | 25 23 | 323 | -0.059145 | | 2 1 2 1 | 1 1 1 3 | 34 23 | 584 | 0.044298 | | 2 1 2 1 | 2 1 1 3 | 35 23 | 618 | -0.058371 | | 3 1 3 1 | 1 1 1 3 | 39 23 | 764 | 0.044298 | | 3 1 3 1 | 2 1 1 3 | 40 23 | 803 | -0.058371 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9911 Printed all single excitations greater than 0.195044 Printed all double excitations greater than 0.044248 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 3831 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= 0.568936 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3398525636 9.2478586820 2 0.4796954935 13.0531783774 3 0.5711070176 15.5406124810 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -123.905918866074231 @@ 1 2 -123.766075936142187 @@ 1 3 -123.674664412036719 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.2479 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9941 % Double Excitation Contribution (+/-): 0.1499 % / 0.8560 % ||T1||/||T2|| : 9.9202 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 23 | | 0.985182 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 3 3 | 24 23 | (-) 299 | 0.049039 | | 1 1 1 1 | 3 1 3 3 | 25 23 | (-) 323 | -0.033027 | | 2 1 2 1 | 1 1 1 3 | 34 23 | (-) 584 | 0.021987 | | 2 1 2 1 | 2 1 1 3 | 35 23 | (-) 618 | -0.028444 | | 3 1 3 1 | 1 1 1 3 | 39 23 | (-) 764 | 0.021987 | | 3 1 3 1 | 2 1 1 3 | 40 23 | (-) 803 | -0.028444 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9883 Printed all single excitations greater than 0.198992 Printed all double excitations greater than 0.020059 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.0532 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3281 % Double Excitation Contribution (+/-): 0.0426 % / 0.6293 % ||T1||/||T2|| : 12.1583 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 3 | 24 | | 0.988583 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 3 3 | 24 23 | (-) 299 | 0.020567 | | 1 1 1 1 | 3 2 3 3 | 25 24 | (-) 324 | -0.016623 | | 2 2 1 1 | 2 1 3 3 | 12 11 | (-) 1023 | -0.043561 | | 3 3 1 1 | 2 1 3 3 | 12 11 | (-) 1429 | -0.043561 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9909 Printed all single excitations greater than 0.199327 Printed all double excitations greater than 0.016394 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.5406 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2165 % Double Excitation Contribution (+/-): 0.7589 % / 1.0246 % ||T1||/||T2|| : 7.4208 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 | 34 | | 0.659239 | | 2 2 | 2 1 | 35 | | -0.212074 | | 3 3 | 1 1 | 39 | | 0.659251 | | 3 3 | 2 1 | 40 | | -0.212077 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 1 1 3 | 34 23 | (-) 584 | -0.027382 | | 3 1 3 1 | 1 1 1 3 | 39 23 | (-) 764 | -0.027383 | | 3 2 3 2 | 1 1 1 1 | 39 34 | (+) 775 | -0.049241 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9814 Printed all single excitations greater than 0.198208 Printed all double excitations greater than 0.026710 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= 0.571107 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.339848 9.247738 2 0.479695 13.053162 3 0.571112 15.540746 Converged root to diff. -0.000005 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 3 -123.674659503077578 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.2477 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9941 % Double Excitation Contribution (+/-): 0.1499 % / 0.8560 % ||T1||/||T2|| : 9.9202 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 23 | | 0.985181 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 3 3 | 24 23 | (-) 299 | 0.049039 | | 1 1 1 1 | 3 1 3 3 | 25 23 | (-) 323 | -0.033027 | | 2 1 2 1 | 1 1 1 3 | 34 23 | (-) 584 | 0.021987 | | 2 1 2 1 | 2 1 1 3 | 35 23 | (-) 618 | -0.028444 | | 3 1 3 1 | 1 1 1 3 | 39 23 | (-) 764 | 0.021987 | | 3 1 3 1 | 2 1 1 3 | 40 23 | (-) 803 | -0.028444 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9883 Printed all single excitations greater than 0.198992 Printed all double excitations greater than 0.020059 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.0532 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3281 % Double Excitation Contribution (+/-): 0.0426 % / 0.6293 % ||T1||/||T2|| : 12.1583 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 3 | 24 | | 0.988583 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 3 3 | 24 23 | (-) 299 | 0.020567 | | 1 1 1 1 | 3 2 3 3 | 25 24 | (-) 324 | -0.016623 | | 2 2 1 1 | 2 1 3 3 | 12 11 | (-) 1023 | -0.043560 | | 3 3 1 1 | 2 1 3 3 | 12 11 | (-) 1429 | -0.043560 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9909 Printed all single excitations greater than 0.199327 Printed all double excitations greater than 0.016394 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.5407 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2165 % Double Excitation Contribution (+/-): 0.7589 % / 1.0246 % ||T1||/||T2|| : 7.4208 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 | 34 | | 0.659239 | | 2 2 | 2 1 | 35 | | -0.212074 | | 3 3 | 1 1 | 39 | | 0.659251 | | 3 3 | 2 1 | 40 | | -0.212078 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 1 1 3 | 34 23 | (-) 584 | -0.027382 | | 3 1 3 1 | 1 1 1 3 | 39 23 | (-) 764 | -0.027383 | | 3 2 3 2 | 1 1 1 1 | 39 34 | (+) 775 | -0.049241 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9814 Printed all single excitations greater than 0.198208 Printed all double excitations greater than 0.026710 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= 0.479695 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.340087 9.254240 2 0.479737 13.054301 Converged root to diff. -0.000042 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -123.766034679912138 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.2542 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9978 % Double Excitation Contribution (+/-): 0.1492 % / 0.8531 % ||T1||/||T2|| : 9.9386 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 23 | | 0.985201 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 3 3 | 24 23 | (-) 299 | 0.048995 | | 1 1 1 1 | 3 1 3 3 | 25 23 | (-) 323 | -0.033015 | | 2 1 2 1 | 1 1 1 3 | 34 23 | (-) 584 | 0.021906 | | 2 1 2 1 | 2 1 1 3 | 35 23 | (-) 618 | -0.028366 | | 3 1 3 1 | 1 1 1 3 | 39 23 | (-) 764 | 0.021906 | | 3 1 3 1 | 2 1 1 3 | 40 23 | (-) 803 | -0.028366 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9883 Printed all single excitations greater than 0.198995 Printed all double excitations greater than 0.020022 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.0543 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3293 % Double Excitation Contribution (+/-): 0.0424 % / 0.6283 % ||T1||/||T2|| : 12.1694 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 3 | 24 | | 0.988589 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 3 3 | 24 23 | (-) 299 | 0.020534 | | 1 1 1 1 | 3 2 3 3 | 25 24 | (-) 324 | -0.016620 | | 2 2 1 1 | 2 1 3 3 | 12 11 | (-) 1023 | -0.043544 | | 3 3 1 1 | 2 1 3 3 | 12 11 | (-) 1429 | -0.043544 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9909 Printed all single excitations greater than 0.199328 Printed all double excitations greater than 0.016380 Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.340087 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.340424 9.263415 Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.340424 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.340424 9.263399 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 -123.905347761839138 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.2634 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0042 % Double Excitation Contribution (+/-): 0.1481 % / 0.8478 % ||T1||/||T2|| : 9.9709 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 23 | | 0.985215 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 3 3 | 24 23 | (-) 299 | 0.048940 | | 1 1 1 1 | 3 1 3 3 | 25 23 | (-) 323 | -0.033011 | | 2 1 2 1 | 1 1 1 3 | 34 23 | (-) 584 | 0.021729 | | 2 1 2 1 | 2 1 1 3 | 35 23 | (-) 618 | -0.028220 | | 3 1 3 1 | 1 1 1 3 | 39 23 | (-) 764 | 0.021729 | | 3 1 3 1 | 2 1 1 3 | 40 23 | (-) 803 | -0.028220 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9883 Printed all single excitations greater than 0.199002 Printed all double excitations greater than 0.019958 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1680 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= 0.697929 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2776274310 7.5546266918 2 0.5241581935 14.2630699911 3 0.6729583034 18.3121269498 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -123.968143998655151 @@ 2 2 -123.721613236106521 @@ 2 3 -123.572813126289461 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.5546 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.8826 % Double Excitation Contribution : 5.1174 % ||T1||/||T2|| : 4.3059 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 11 | | 0.961516 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 6 1 2 | 5 17 | 453 | -0.086966 | | 2 1 1 1 | 1 6 2 2 | 6 17 | 454 | 0.090754 | | 2 1 1 1 | 2 6 2 2 | 7 17 | 455 | -0.089560 | | 2 1 1 1 | 3 6 2 2 | 8 17 | 456 | -0.057211 | | 1 1 2 1 | 1 6 1 2 | 16 17 | 464 | 0.053044 | | 1 1 2 1 | 6 7 1 2 | 21 18 | 497 | 0.056309 | | 3 3 2 1 | 5 3 1 2 | 11 8 | 1327 | 0.057211 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9802 Printed all single excitations greater than 0.194815 Printed all double excitations greater than 0.045243 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.2631 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.7458 % Double Excitation Contribution : 10.2542 % ||T1||/||T2|| : 2.9584 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 2 3 | 12 | | 0.936629 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 6 2 2 | 6 17 | 454 | 0.269735 | | 1 1 2 1 | 5 7 1 2 | 20 18 | 496 | -0.080496 | | 1 1 2 1 | 6 7 1 2 | 21 18 | 497 | -0.077014 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9810 Printed all single excitations greater than 0.189469 Printed all double excitations greater than 0.064044 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 18.3121 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 11.1195 % Double Excitation Contribution : 88.8805 % ||T1||/||T2|| : 0.3537 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 | 16 | | -0.281284 | | 2 1 | 1 2 | 6 | | -0.126753 | | 2 1 | 3 3 | 13 | | -0.081605 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 6 1 2 | 5 17 | 453 | -0.818081 | | 1 1 2 1 | 5 7 1 2 | 20 18 | 496 | 0.419429 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9732 Printed all single excitations greater than 0.066692 Printed all double excitations greater than 0.188553 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= 0.672958 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.277681 7.556090 2 0.524193 14.264030 3 0.673311 18.321732 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= 0.673311 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.277681 7.556071 2 0.524193 14.264017 3 0.673306 18.321599 Converged root to diff. 0.000005 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 3 -123.572465039960534 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.5561 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.8865 % Double Excitation Contribution : 5.1135 % ||T1||/||T2|| : 4.3077 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 11 | | 0.961531 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 6 1 2 | 5 17 | 453 | -0.086893 | | 2 1 1 1 | 1 6 2 2 | 6 17 | 454 | 0.090723 | | 2 1 1 1 | 2 6 2 2 | 7 17 | 455 | -0.089551 | | 2 1 1 1 | 3 6 2 2 | 8 17 | 456 | -0.057205 | | 1 1 2 1 | 1 6 1 2 | 16 17 | 464 | 0.053000 | | 1 1 2 1 | 6 7 1 2 | 21 18 | 497 | 0.056305 | | 3 3 2 1 | 5 3 1 2 | 11 8 | 1327 | 0.057205 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9802 Printed all single excitations greater than 0.194819 Printed all double excitations greater than 0.045226 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.2640 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.7515 % Double Excitation Contribution : 10.2485 % ||T1||/||T2|| : 2.9593 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 2 3 | 12 | | 0.936656 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 6 2 2 | 6 17 | 454 | 0.269659 | | 1 1 2 1 | 5 7 1 2 | 20 18 | 496 | -0.080462 | | 1 1 2 1 | 6 7 1 2 | 21 18 | 497 | -0.077007 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9810 Printed all single excitations greater than 0.189475 Printed all double excitations greater than 0.064026 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 18.3216 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 11.2234 % Double Excitation Contribution : 88.7766 % ||T1||/||T2|| : 0.3556 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 | 16 | | -0.282586 | | 2 1 | 1 2 | 6 | | -0.127814 | | 2 1 | 3 3 | 13 | | -0.081590 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 6 1 2 | 5 17 | 453 | -0.817438 | | 1 1 2 1 | 5 7 1 2 | 20 18 | 496 | 0.419463 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9731 Printed all single excitations greater than 0.067003 Printed all double excitations greater than 0.188443 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= 0.524193 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.277982 7.564262 2 0.524390 14.269391 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= 0.524390 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.277981 7.564252 2 0.524390 14.269384 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 -123.721381188375744 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.5643 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.9122 % Double Excitation Contribution : 5.0878 % ||T1||/||T2|| : 4.3191 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 11 | | 0.961637 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 6 1 2 | 5 17 | 453 | -0.086452 | | 2 1 1 1 | 1 6 2 2 | 6 17 | 454 | 0.090617 | | 2 1 1 1 | 2 6 2 2 | 7 17 | 455 | -0.089507 | | 2 1 1 1 | 3 6 2 2 | 8 17 | 456 | -0.057183 | | 1 1 2 1 | 1 6 1 2 | 16 17 | 464 | 0.052568 | | 1 1 2 1 | 6 7 1 2 | 21 18 | 497 | 0.056307 | | 3 3 2 1 | 5 3 1 2 | 11 8 | 1327 | 0.057183 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9803 Printed all single excitations greater than 0.194846 Printed all double excitations greater than 0.045112 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.2694 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.8017 % Double Excitation Contribution : 10.1983 % ||T1||/||T2|| : 2.9674 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 2 3 | 12 | | 0.936900 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 6 2 2 | 6 17 | 454 | 0.268940 | | 1 1 2 1 | 5 7 1 2 | 20 18 | 496 | -0.080331 | | 1 1 2 1 | 6 7 1 2 | 21 18 | 497 | -0.076847 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9811 Printed all single excitations greater than 0.189528 Printed all double excitations greater than 0.063869 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.277981 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.278412 7.575963 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.278412 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.278411 7.575945 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 -123.967360552851900 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.5759 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.9484 % Double Excitation Contribution : 5.0516 % ||T1||/||T2|| : 4.3354 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 11 | | 0.961791 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 6 1 2 | 5 17 | 453 | -0.085837 | | 2 1 1 1 | 1 6 2 2 | 6 17 | 454 | 0.090459 | | 2 1 1 1 | 2 6 2 2 | 7 17 | 455 | -0.089436 | | 2 1 1 1 | 3 6 2 2 | 8 17 | 456 | -0.057143 | | 1 1 2 1 | 1 6 1 2 | 16 17 | 464 | 0.051984 | | 1 1 2 1 | 6 7 1 2 | 21 18 | 497 | 0.056295 | | 3 3 2 1 | 5 3 1 2 | 11 8 | 1327 | 0.057143 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9803 Printed all single excitations greater than 0.194883 Printed all double excitations greater than 0.044952 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 3332 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= 0.676908 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1747617105 4.7555080483 2 0.4997606800 13.5991798770 3 0.6576130256 17.8945607003 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -124.071009719190570 @@ 2 2 -123.746010749621348 @@ 2 3 -123.588158404069475 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.7555 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4700 % Double Excitation Contribution (+/-): 0.0614 % / 0.4686 % ||T1||/||T2|| : 13.7001 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 11 | | 0.951247 | | 2 1 | 2 3 | 12 | | -0.294949 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 6 1 2 | 5 17 | (-) 453 | 0.021335 | | 2 1 1 1 | 1 6 2 2 | 6 17 | (-) 454 | -0.031804 | | 2 1 1 1 | 2 6 2 2 | 7 17 | (-) 455 | 0.019861 | | 1 1 2 1 | 6 6 1 2 | 21 17 | (-) 469 | -0.016435 | | 2 1 3 3 | 4 3 1 1 | 15 20 | (-) 1523 | -0.015091 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9971 Printed all single excitations greater than 0.199469 Printed all double excitations greater than 0.014560 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.5992 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1791 % Double Excitation Contribution (+/-): 0.0875 % / 0.7334 % ||T1||/||T2|| : 10.9918 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 11 | | 0.286467 | | 2 1 | 2 3 | 12 | | 0.953251 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 6 2 2 | 6 17 | (-) 454 | -0.024471 | | 1 1 2 1 | 2 6 1 2 | 17 17 | (-) 465 | 0.035312 | | 1 1 2 1 | 7 6 1 2 | 22 17 | (-) 470 | 0.020139 | | 1 1 2 1 | 5 7 1 2 | 20 18 | (-) 496 | 0.036759 | | 1 1 2 1 | 6 7 1 2 | 21 18 | (-) 497 | -0.030878 | | 1 1 2 1 | 7 7 1 2 | 22 18 | (-) 498 | 0.026144 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9980 Printed all single excitations greater than 0.199177 Printed all double excitations greater than 0.018121 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.8946 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 30.6074 % Double Excitation Contribution (+/-): 0.6349 % / 68.7578 % ||T1||/||T2|| : 0.6641 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 | 16 | | 0.544320 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 6 1 2 | 5 17 | (-) 453 | 0.729164 | | 1 1 2 1 | 5 7 1 2 | 20 18 | (-) 496 | -0.335675 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9699 Printed all single excitations greater than 0.110648 Printed all double excitations greater than 0.166604 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= 0.657613 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.174783 4.756091 2 0.499781 13.599724 3 0.657875 17.901684 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= 0.657875 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.174783 4.756084 2 0.499780 13.599716 3 0.657872 17.901612 Converged root to diff. 0.000003 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 3 -123.587899280006340 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.7561 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4701 % Double Excitation Contribution (+/-): 0.0614 % / 0.4686 % ||T1||/||T2|| : 13.7006 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 11 | | 0.951239 | | 2 1 | 2 3 | 12 | | -0.294974 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 6 1 2 | 5 17 | (-) 453 | 0.021329 | | 2 1 1 1 | 1 6 2 2 | 6 17 | (-) 454 | -0.031804 | | 2 1 1 1 | 2 6 2 2 | 7 17 | (-) 455 | 0.019858 | | 1 1 2 1 | 6 6 1 2 | 21 17 | (-) 469 | -0.016436 | | 2 1 3 3 | 4 3 1 1 | 15 20 | (-) 1523 | -0.015092 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9971 Printed all single excitations greater than 0.199469 Printed all double excitations greater than 0.014559 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.5997 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1792 % Double Excitation Contribution (+/-): 0.0875 % / 0.7333 % ||T1||/||T2|| : 10.9924 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 11 | | 0.286488 | | 2 1 | 2 3 | 12 | | 0.953245 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 6 2 2 | 6 17 | (-) 454 | -0.024471 | | 1 1 2 1 | 2 6 1 2 | 17 17 | (-) 465 | 0.035313 | | 1 1 2 1 | 7 6 1 2 | 22 17 | (-) 470 | 0.020138 | | 1 1 2 1 | 5 7 1 2 | 20 18 | (-) 496 | 0.036749 | | 1 1 2 1 | 6 7 1 2 | 21 18 | (-) 497 | -0.030880 | | 1 1 2 1 | 7 7 1 2 | 22 18 | (-) 498 | 0.026143 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9980 Printed all single excitations greater than 0.199178 Printed all double excitations greater than 0.018120 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.9016 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 30.7663 % Double Excitation Contribution (+/-): 0.6327 % / 68.6010 % ||T1||/||T2|| : 0.6666 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 | 16 | | 0.545746 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 6 1 2 | 5 17 | (-) 453 | 0.728218 | | 1 1 2 1 | 5 7 1 2 | 20 18 | (-) 496 | -0.335549 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9699 Printed all single excitations greater than 0.110935 Printed all double excitations greater than 0.166414 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= 0.499780 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.174996 4.761889 2 0.500009 13.605933 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= 0.500009 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.174996 4.761883 2 0.500009 13.605928 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 -123.745762778112820 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.7619 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4734 % Double Excitation Contribution (+/-): 0.0610 % / 0.4656 % ||T1||/||T2|| : 13.7439 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 11 | | 0.951178 | | 2 1 | 2 3 | 12 | | -0.295207 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 6 1 2 | 5 17 | (-) 453 | 0.021228 | | 2 1 1 1 | 1 6 2 2 | 6 17 | (-) 454 | -0.031753 | | 2 1 1 1 | 2 6 2 2 | 7 17 | (-) 455 | 0.019842 | | 1 1 2 1 | 6 6 1 2 | 21 17 | (-) 469 | -0.016280 | | 2 1 3 3 | 4 3 1 1 | 15 20 | (-) 1523 | -0.014965 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9971 Printed all single excitations greater than 0.199473 Printed all double excitations greater than 0.014514 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.6059 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1857 % Double Excitation Contribution (+/-): 0.0863 % / 0.7280 % ||T1||/||T2|| : 11.0364 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 11 | | 0.286772 | | 2 1 | 2 3 | 12 | | 0.953190 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 6 2 2 | 6 17 | (-) 454 | -0.024425 | | 1 1 2 1 | 2 6 1 2 | 17 17 | (-) 465 | 0.035041 | | 1 1 2 1 | 7 6 1 2 | 22 17 | (-) 470 | 0.019963 | | 1 1 2 1 | 5 7 1 2 | 20 18 | (-) 496 | 0.036666 | | 1 1 2 1 | 6 7 1 2 | 21 18 | (-) 497 | -0.030864 | | 1 1 2 1 | 7 7 1 2 | 22 18 | (-) 498 | 0.026140 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9980 Printed all single excitations greater than 0.199184 Printed all double excitations greater than 0.018048 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.174996 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.175357 4.771694 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.175357 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.175356 4.771686 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 -124.070415194549057 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.7717 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4787 % Double Excitation Contribution (+/-): 0.0603 % / 0.4610 % ||T1||/||T2|| : 13.8138 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 11 | | 0.951093 | | 2 1 | 2 3 | 12 | | -0.295540 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 6 1 2 | 5 17 | (-) 453 | 0.021062 | | 2 1 1 1 | 1 6 2 2 | 6 17 | (-) 454 | -0.031673 | | 2 1 1 1 | 2 6 2 2 | 7 17 | (-) 455 | 0.019823 | | 1 1 2 1 | 6 6 1 2 | 21 17 | (-) 469 | -0.016030 | | 2 1 3 3 | 4 3 1 1 | 15 20 | (-) 1523 | -0.014739 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9971 Printed all single excitations greater than 0.199478 Printed all double excitations greater than 0.014440 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1680 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= 0.697929 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2776274310 7.5546266918 2 0.5241581935 14.2630699911 3 0.6729583034 18.3121269498 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -123.968143998655151 @@ 3 2 -123.721613236106549 @@ 3 3 -123.572813126289461 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.5546 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.8826 % Double Excitation Contribution : 5.1174 % ||T1||/||T2|| : 4.3059 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 11 | | 0.961516 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 6 1 2 | 5 17 | 453 | -0.086966 | | 3 1 1 1 | 1 6 2 2 | 6 17 | 454 | 0.090754 | | 3 1 1 1 | 2 6 2 2 | 7 17 | 455 | -0.089560 | | 3 1 1 1 | 3 6 2 2 | 8 17 | 456 | 0.057211 | | 1 1 3 1 | 4 6 1 2 | 21 17 | 469 | 0.053044 | | 1 1 3 1 | 4 7 1 2 | 21 18 | 497 | 0.056309 | | 3 2 2 1 | 5 3 1 2 | 11 8 | 1327 | 0.057211 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9802 Printed all single excitations greater than 0.194815 Printed all double excitations greater than 0.045243 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.2631 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.7458 % Double Excitation Contribution : 10.2542 % ||T1||/||T2|| : 2.9584 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 2 3 | 12 | | 0.936629 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 6 2 2 | 6 17 | 454 | 0.269735 | | 1 1 3 1 | 3 7 1 2 | 20 18 | 496 | -0.080496 | | 1 1 3 1 | 4 7 1 2 | 21 18 | 497 | -0.077014 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9810 Printed all single excitations greater than 0.189469 Printed all double excitations greater than 0.064044 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 18.3121 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 11.1195 % Double Excitation Contribution : 88.8805 % ||T1||/||T2|| : 0.3537 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 | 18 | | -0.281284 | | 3 1 | 1 2 | 6 | | -0.126753 | | 3 1 | 3 3 | 13 | | -0.081605 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 6 1 2 | 5 17 | 453 | -0.818081 | | 1 1 3 1 | 3 7 1 2 | 20 18 | 496 | 0.419429 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9732 Printed all single excitations greater than 0.066692 Printed all double excitations greater than 0.188553 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= 0.672958 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.277681 7.556090 2 0.524193 14.264030 3 0.673311 18.321732 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= 0.673311 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.277681 7.556071 2 0.524193 14.264017 3 0.673306 18.321599 Converged root to diff. 0.000005 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 3 -123.572465039960534 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.5561 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.8865 % Double Excitation Contribution : 5.1135 % ||T1||/||T2|| : 4.3077 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 11 | | 0.961531 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 6 1 2 | 5 17 | 453 | -0.086893 | | 3 1 1 1 | 1 6 2 2 | 6 17 | 454 | 0.090723 | | 3 1 1 1 | 2 6 2 2 | 7 17 | 455 | -0.089551 | | 3 1 1 1 | 3 6 2 2 | 8 17 | 456 | 0.057205 | | 1 1 3 1 | 4 6 1 2 | 21 17 | 469 | 0.053000 | | 1 1 3 1 | 4 7 1 2 | 21 18 | 497 | 0.056305 | | 3 2 2 1 | 5 3 1 2 | 11 8 | 1327 | 0.057205 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9802 Printed all single excitations greater than 0.194819 Printed all double excitations greater than 0.045226 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.2640 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.7515 % Double Excitation Contribution : 10.2485 % ||T1||/||T2|| : 2.9593 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 2 3 | 12 | | 0.936656 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 6 2 2 | 6 17 | 454 | 0.269659 | | 1 1 3 1 | 3 7 1 2 | 20 18 | 496 | -0.080462 | | 1 1 3 1 | 4 7 1 2 | 21 18 | 497 | -0.077007 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9810 Printed all single excitations greater than 0.189475 Printed all double excitations greater than 0.064026 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 18.3216 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 11.2234 % Double Excitation Contribution : 88.7766 % ||T1||/||T2|| : 0.3556 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 | 18 | | -0.282586 | | 3 1 | 1 2 | 6 | | -0.127814 | | 3 1 | 3 3 | 13 | | -0.081590 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 6 1 2 | 5 17 | 453 | -0.817438 | | 1 1 3 1 | 3 7 1 2 | 20 18 | 496 | 0.419463 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9731 Printed all single excitations greater than 0.067003 Printed all double excitations greater than 0.188443 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= 0.524193 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.277982 7.564262 2 0.524390 14.269391 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= 0.524390 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.277981 7.564252 2 0.524390 14.269384 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 -123.721381188375773 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.5643 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.9122 % Double Excitation Contribution : 5.0878 % ||T1||/||T2|| : 4.3191 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 11 | | 0.961637 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 6 1 2 | 5 17 | 453 | -0.086452 | | 3 1 1 1 | 1 6 2 2 | 6 17 | 454 | 0.090617 | | 3 1 1 1 | 2 6 2 2 | 7 17 | 455 | -0.089507 | | 3 1 1 1 | 3 6 2 2 | 8 17 | 456 | 0.057183 | | 1 1 3 1 | 4 6 1 2 | 21 17 | 469 | 0.052568 | | 1 1 3 1 | 4 7 1 2 | 21 18 | 497 | 0.056307 | | 3 2 2 1 | 5 3 1 2 | 11 8 | 1327 | 0.057183 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9803 Printed all single excitations greater than 0.194846 Printed all double excitations greater than 0.045112 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.2694 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.8017 % Double Excitation Contribution : 10.1983 % ||T1||/||T2|| : 2.9674 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 2 3 | 12 | | 0.936900 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 6 2 2 | 6 17 | 454 | 0.268940 | | 1 1 3 1 | 3 7 1 2 | 20 18 | 496 | -0.080331 | | 1 1 3 1 | 4 7 1 2 | 21 18 | 497 | -0.076847 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9811 Printed all single excitations greater than 0.189528 Printed all double excitations greater than 0.063869 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.277981 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.278412 7.575963 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.278412 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.278411 7.575945 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 -123.967360552851900 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.5759 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.9484 % Double Excitation Contribution : 5.0516 % ||T1||/||T2|| : 4.3354 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 11 | | 0.961791 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 6 1 2 | 5 17 | 453 | -0.085837 | | 3 1 1 1 | 1 6 2 2 | 6 17 | 454 | 0.090459 | | 3 1 1 1 | 2 6 2 2 | 7 17 | 455 | -0.089436 | | 3 1 1 1 | 3 6 2 2 | 8 17 | 456 | 0.057143 | | 1 1 3 1 | 4 6 1 2 | 21 17 | 469 | 0.051984 | | 1 1 3 1 | 4 7 1 2 | 21 18 | 497 | 0.056295 | | 3 2 2 1 | 5 3 1 2 | 11 8 | 1327 | 0.057143 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9803 Printed all single excitations greater than 0.194883 Printed all double excitations greater than 0.044952 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 3332 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= 0.676908 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1747617105 4.7555080483 2 0.4997606800 13.5991798770 3 0.6576130256 17.8945607003 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -124.071009719190570 @@ 3 2 -123.746010749621362 @@ 3 3 -123.588158404069475 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.7555 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4700 % Double Excitation Contribution (+/-): 0.0614 % / 0.4686 % ||T1||/||T2|| : 13.7001 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 11 | | 0.951247 | | 3 1 | 2 3 | 12 | | -0.294949 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 6 1 2 | 5 17 | (-) 453 | 0.021335 | | 3 1 1 1 | 1 6 2 2 | 6 17 | (-) 454 | -0.031804 | | 3 1 1 1 | 2 6 2 2 | 7 17 | (-) 455 | 0.019861 | | 4 1 2 1 | 1 6 1 2 | 16 17 | (-) 464 | -0.016435 | | 4 2 1 1 | 1 2 2 3 | 3 12 | (-) 1383 | -0.015091 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9971 Printed all single excitations greater than 0.199469 Printed all double excitations greater than 0.014560 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.5992 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1791 % Double Excitation Contribution (+/-): 0.0875 % / 0.7334 % ||T1||/||T2|| : 10.9918 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 11 | | 0.286467 | | 3 1 | 2 3 | 12 | | 0.953251 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 6 2 2 | 6 17 | (-) 454 | -0.024471 | | 4 1 2 1 | 2 6 1 2 | 17 17 | (-) 465 | 0.020139 | | 1 1 3 1 | 5 6 1 2 | 22 17 | (-) 470 | 0.035312 | | 1 1 3 1 | 3 7 1 2 | 20 18 | (-) 496 | 0.036759 | | 1 1 3 1 | 4 7 1 2 | 21 18 | (-) 497 | -0.030878 | | 1 1 3 1 | 5 7 1 2 | 22 18 | (-) 498 | 0.026144 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9980 Printed all single excitations greater than 0.199177 Printed all double excitations greater than 0.018121 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.8946 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 30.6074 % Double Excitation Contribution (+/-): 0.6349 % / 68.7578 % ||T1||/||T2|| : 0.6641 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 | 18 | | 0.544320 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 6 1 2 | 5 17 | (-) 453 | 0.729164 | | 1 1 3 1 | 3 7 1 2 | 20 18 | (-) 496 | -0.335675 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9699 Printed all single excitations greater than 0.110648 Printed all double excitations greater than 0.166604 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= 0.657613 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.174783 4.756091 2 0.499781 13.599724 3 0.657875 17.901684 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= 0.657875 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.174783 4.756084 2 0.499780 13.599716 3 0.657872 17.901612 Converged root to diff. 0.000003 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 3 -123.587899280006340 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.7561 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4701 % Double Excitation Contribution (+/-): 0.0614 % / 0.4686 % ||T1||/||T2|| : 13.7006 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 11 | | 0.951239 | | 3 1 | 2 3 | 12 | | -0.294974 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 6 1 2 | 5 17 | (-) 453 | 0.021329 | | 3 1 1 1 | 1 6 2 2 | 6 17 | (-) 454 | -0.031804 | | 3 1 1 1 | 2 6 2 2 | 7 17 | (-) 455 | 0.019858 | | 4 1 2 1 | 1 6 1 2 | 16 17 | (-) 464 | -0.016436 | | 4 2 1 1 | 1 2 2 3 | 3 12 | (-) 1383 | -0.015092 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9971 Printed all single excitations greater than 0.199469 Printed all double excitations greater than 0.014559 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.5997 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1792 % Double Excitation Contribution (+/-): 0.0875 % / 0.7333 % ||T1||/||T2|| : 10.9924 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 11 | | 0.286488 | | 3 1 | 2 3 | 12 | | 0.953245 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 6 2 2 | 6 17 | (-) 454 | -0.024471 | | 4 1 2 1 | 2 6 1 2 | 17 17 | (-) 465 | 0.020138 | | 1 1 3 1 | 5 6 1 2 | 22 17 | (-) 470 | 0.035313 | | 1 1 3 1 | 3 7 1 2 | 20 18 | (-) 496 | 0.036749 | | 1 1 3 1 | 4 7 1 2 | 21 18 | (-) 497 | -0.030880 | | 1 1 3 1 | 5 7 1 2 | 22 18 | (-) 498 | 0.026143 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9980 Printed all single excitations greater than 0.199178 Printed all double excitations greater than 0.018120 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.9016 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 30.7663 % Double Excitation Contribution (+/-): 0.6327 % / 68.6010 % ||T1||/||T2|| : 0.6666 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 | 18 | | 0.545746 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 6 1 2 | 5 17 | (-) 453 | 0.728218 | | 1 1 3 1 | 3 7 1 2 | 20 18 | (-) 496 | -0.335549 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9699 Printed all single excitations greater than 0.110935 Printed all double excitations greater than 0.166414 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= 0.499780 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.174996 4.761889 2 0.500009 13.605933 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= 0.500009 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.174996 4.761883 2 0.500009 13.605928 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 -123.745762778112834 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.7619 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4734 % Double Excitation Contribution (+/-): 0.0610 % / 0.4656 % ||T1||/||T2|| : 13.7439 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 11 | | 0.951178 | | 3 1 | 2 3 | 12 | | -0.295207 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 6 1 2 | 5 17 | (-) 453 | 0.021228 | | 3 1 1 1 | 1 6 2 2 | 6 17 | (-) 454 | -0.031753 | | 3 1 1 1 | 2 6 2 2 | 7 17 | (-) 455 | 0.019842 | | 4 1 2 1 | 1 6 1 2 | 16 17 | (-) 464 | -0.016280 | | 4 2 1 1 | 1 2 2 3 | 3 12 | (-) 1383 | -0.014965 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9971 Printed all single excitations greater than 0.199473 Printed all double excitations greater than 0.014514 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.6059 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1857 % Double Excitation Contribution (+/-): 0.0863 % / 0.7280 % ||T1||/||T2|| : 11.0364 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 11 | | 0.286772 | | 3 1 | 2 3 | 12 | | 0.953190 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 6 2 2 | 6 17 | (-) 454 | -0.024425 | | 4 1 2 1 | 2 6 1 2 | 17 17 | (-) 465 | 0.019963 | | 1 1 3 1 | 5 6 1 2 | 22 17 | (-) 470 | 0.035041 | | 1 1 3 1 | 3 7 1 2 | 20 18 | (-) 496 | 0.036666 | | 1 1 3 1 | 4 7 1 2 | 21 18 | (-) 497 | -0.030864 | | 1 1 3 1 | 5 7 1 2 | 22 18 | (-) 498 | 0.026140 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9980 Printed all single excitations greater than 0.199184 Printed all double excitations greater than 0.018048 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.174996 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.175357 4.771694 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.175357 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.175356 4.771686 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 -124.070415194549057 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.7717 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4787 % Double Excitation Contribution (+/-): 0.0603 % / 0.4610 % ||T1||/||T2|| : 13.8138 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 11 | | 0.951093 | | 3 1 | 2 3 | 12 | | -0.295540 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 6 1 2 | 5 17 | (-) 453 | 0.021062 | | 3 1 1 1 | 1 6 2 2 | 6 17 | (-) 454 | -0.031673 | | 3 1 1 1 | 2 6 2 2 | 7 17 | (-) 455 | 0.019823 | | 4 1 2 1 | 1 6 1 2 | 16 17 | (-) 464 | -0.016030 | | 4 2 1 1 | 1 2 2 3 | 3 12 | (-) 1383 | -0.014739 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9971 Printed all single excitations greater than 0.199478 Printed all double excitations greater than 0.014440 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1488 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= 0.626548 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5002582984 13.6127207613 2 0.6114937402 16.6395911062 3 0.6238147338 16.9748623972 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -123.745513131266662 @@ 4 2 -123.634277689455701 @@ 4 3 -123.621956695844673 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.6127 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 10.1795 % Double Excitation Contribution : 89.8205 % ||T1||/||T2|| : 0.3366 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 | 12 | | -0.169327 | | 3 2 | 1 1 | 7 | | -0.169327 | | 4 1 | 1 3 | 5 | | -0.198336 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 3 | 11 11 | 291 | -0.839843 | | 3 2 1 1 | 2 1 3 3 | 12 11 | 292 | 0.297502 | | 3 2 1 1 | 1 2 3 3 | 11 12 | 319 | 0.297502 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9895 Printed all single excitations greater than 0.063811 Printed all double excitations greater than 0.189547 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.6396 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.2301 % Double Excitation Contribution : 6.7699 % ||T1||/||T2|| : 3.7110 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 | 12 | | 0.653740 | | 3 2 | 1 1 | 7 | | -0.653740 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 8 2 2 | 4 19 | 1076 | 0.067860 | | 3 1 2 1 | 3 7 1 2 | 9 18 | 1065 | -0.052587 | | 3 1 2 1 | 3 8 1 2 | 9 19 | 1081 | 0.067860 | | 3 1 2 1 | 5 10 1 3 | 11 32 | 1291 | -0.067860 | | 2 1 3 1 | 5 9 1 3 | 16 31 | 1280 | 0.052587 | | 2 1 3 1 | 5 10 1 3 | 16 32 | 1296 | -0.067860 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9374 Printed all single excitations greater than 0.193111 Printed all double excitations greater than 0.052038 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.9749 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 86.4845 % Double Excitation Contribution : 13.5155 % ||T1||/||T2|| : 2.5296 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 | 12 | | 0.628667 | | 3 2 | 1 1 | 7 | | 0.628667 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 3 | 11 11 | 291 | -0.240190 | | 3 2 1 1 | 2 1 3 3 | 12 11 | 292 | 0.074667 | | 3 2 1 1 | 1 2 3 3 | 11 12 | 319 | 0.074667 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9270 Printed all single excitations greater than 0.185994 Printed all double excitations greater than 0.073527 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= 0.623815 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.500287 13.613501 2 0.611495 16.639620 3 0.623816 16.974902 Converged root to diff. -0.000001 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -123.621955244403637 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.6135 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 10.1812 % Double Excitation Contribution : 89.8188 % ||T1||/||T2|| : 0.3367 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 | 12 | | -0.169352 | | 3 2 | 1 1 | 7 | | -0.169352 | | 4 1 | 1 3 | 5 | | -0.198333 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 3 | 11 11 | 291 | -0.839834 | | 3 2 1 1 | 2 1 3 3 | 12 11 | 292 | 0.297499 | | 3 2 1 1 | 1 2 3 3 | 11 12 | 319 | 0.297499 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9895 Printed all single excitations greater than 0.063816 Printed all double excitations greater than 0.189546 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.6396 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.2301 % Double Excitation Contribution : 6.7699 % ||T1||/||T2|| : 3.7110 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 | 12 | | 0.653740 | | 3 2 | 1 1 | 7 | | -0.653740 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 8 2 2 | 4 19 | 1076 | 0.067860 | | 3 1 2 1 | 3 7 1 2 | 9 18 | 1065 | -0.052587 | | 3 1 2 1 | 3 8 1 2 | 9 19 | 1081 | 0.067860 | | 3 1 2 1 | 5 10 1 3 | 11 32 | 1291 | -0.067860 | | 2 1 3 1 | 5 9 1 3 | 16 31 | 1280 | 0.052587 | | 2 1 3 1 | 5 10 1 3 | 16 32 | 1296 | -0.067860 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9374 Printed all single excitations greater than 0.193111 Printed all double excitations greater than 0.052038 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.9749 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 86.4817 % Double Excitation Contribution : 13.5183 % ||T1||/||T2|| : 2.5293 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 | 12 | | 0.628656 | | 3 2 | 1 1 | 7 | | 0.628656 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 3 | 11 11 | 291 | -0.240241 | | 3 2 1 1 | 2 1 3 3 | 12 11 | 292 | 0.074685 | | 3 2 1 1 | 1 2 3 3 | 11 12 | 319 | 0.074685 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9270 Printed all single excitations greater than 0.185991 Printed all double excitations greater than 0.073534 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= 0.611495 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.500418 13.617058 2 0.611509 16.640003 Converged root to diff. -0.000014 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -123.634262558385657 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.6171 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 10.1880 % Double Excitation Contribution : 89.8120 % ||T1||/||T2|| : 0.3368 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 | 12 | | -0.169401 | | 3 2 | 1 1 | 7 | | -0.169401 | | 4 1 | 1 3 | 5 | | -0.198417 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 3 | 11 11 | 291 | -0.839779 | | 3 2 1 1 | 2 1 3 3 | 12 11 | 292 | 0.297522 | | 3 2 1 1 | 1 2 3 3 | 11 12 | 319 | 0.297522 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9895 Printed all single excitations greater than 0.063837 Printed all double excitations greater than 0.189538 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.6400 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.2385 % Double Excitation Contribution : 6.7615 % ||T1||/||T2|| : 3.7134 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 | 12 | | 0.653772 | | 3 2 | 1 1 | 7 | | -0.653772 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 8 2 2 | 4 19 | 1076 | 0.067785 | | 3 1 2 1 | 3 7 1 2 | 9 18 | 1065 | -0.052550 | | 3 1 2 1 | 3 8 1 2 | 9 19 | 1081 | 0.067785 | | 3 1 2 1 | 5 10 1 3 | 11 32 | 1291 | -0.067785 | | 2 1 3 1 | 5 9 1 3 | 16 31 | 1280 | 0.052550 | | 2 1 3 1 | 5 10 1 3 | 16 32 | 1296 | -0.067785 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9374 Printed all single excitations greater than 0.193120 Printed all double excitations greater than 0.052006 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.500418 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.501533 13.647399 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.501533 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.501522 13.647109 Converged root to diff. 0.000011 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -123.744249386211592 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.6471 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 10.2918 % Double Excitation Contribution : 89.7082 % ||T1||/||T2|| : 0.3387 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 | 12 | | -0.170425 | | 3 2 | 1 1 | 7 | | -0.170425 | | 4 1 | 1 3 | 5 | | -0.199124 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 3 | 11 11 | 291 | -0.838931 | | 3 2 1 1 | 2 1 3 3 | 12 11 | 292 | 0.297860 | | 3 2 1 1 | 1 2 3 3 | 11 12 | 319 | 0.297860 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9894 Printed all single excitations greater than 0.064162 Printed all double excitations greater than 0.189429 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 2960 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= 0.621783 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4850066786 13.1977030768 2 0.5926779545 16.1275875339 3 0.6193273264 16.8527538296 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -123.760764751004942 @@ 4 2 -123.653093475097478 @@ 4 3 -123.626444103271197 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.1977 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 18.1796 % Double Excitation Contribution (+/-): 0.7332 % / 81.0872 % ||T1||/||T2|| : 0.4714 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 | 12 | | 0.289582 | | 3 2 | 1 1 | 7 | | -0.289582 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 3 | 11 11 | (-) 291 | 0.796197 | | 3 2 1 1 | 2 1 3 3 | 12 11 | (-) 292 | -0.282556 | | 3 2 1 1 | 1 2 3 3 | 11 12 | (-) 319 | -0.282556 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9805 Printed all single excitations greater than 0.085275 Printed all double excitations greater than 0.180909 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.1276 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0276 % Double Excitation Contribution (+/-): 0.4264 % / 1.5460 % ||T1||/||T2|| : 7.0498 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 | 12 | | 0.664240 | | 2 3 | 2 1 | 13 | | -0.203100 | | 3 2 | 1 1 | 7 | | 0.664240 | | 3 2 | 2 1 | 8 | | -0.203100 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 8 2 2 | 4 19 | (-) 1076 | 0.032927 | | 2 1 3 1 | 5 10 1 3 | 16 32 | (-) 1296 | 0.032927 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9834 Printed all single excitations greater than 0.198018 Printed all double excitations greater than 0.028088 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.8528 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.1577 % Double Excitation Contribution (+/-): 0.4301 % / 3.4122 % ||T1||/||T2|| : 5.0026 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 | 12 | | -0.662866 | | 3 2 | 1 1 | 7 | | 0.662866 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 3 | 11 11 | (-) 291 | 0.116291 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9446 Printed all single excitations greater than 0.196120 Printed all double excitations greater than 0.039203 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= 0.619327 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.485034 13.198441 2 0.592673 16.127440 3 0.619323 16.852637 Converged root to diff. 0.000004 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -123.626448395315421 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.1984 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 18.1859 % Double Excitation Contribution (+/-): 0.7332 % / 81.0809 % ||T1||/||T2|| : 0.4715 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 | 12 | | 0.289632 | | 3 2 | 1 1 | 7 | | -0.289632 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 3 | 11 11 | (-) 291 | 0.796165 | | 3 2 1 1 | 2 1 3 3 | 12 11 | (-) 292 | -0.282545 | | 3 2 1 1 | 1 2 3 3 | 11 12 | (-) 319 | -0.282545 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9805 Printed all single excitations greater than 0.085290 Printed all double excitations greater than 0.180902 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.1274 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0276 % Double Excitation Contribution (+/-): 0.4264 % / 1.5460 % ||T1||/||T2|| : 7.0498 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 | 12 | | 0.664240 | | 2 3 | 2 1 | 13 | | -0.203100 | | 3 2 | 1 1 | 7 | | 0.664240 | | 3 2 | 2 1 | 8 | | -0.203100 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 8 2 2 | 4 19 | (-) 1076 | 0.032927 | | 2 1 3 1 | 5 10 1 3 | 16 32 | (-) 1296 | 0.032927 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9834 Printed all single excitations greater than 0.198018 Printed all double excitations greater than 0.028088 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.8526 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.1570 % Double Excitation Contribution (+/-): 0.4301 % / 3.4129 % ||T1||/||T2|| : 5.0021 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 | 12 | | -0.662864 | | 3 2 | 1 1 | 7 | | 0.662864 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 3 | 11 11 | (-) 291 | 0.116318 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9446 Printed all single excitations greater than 0.196119 Printed all double excitations greater than 0.039207 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= 0.592673 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.485326 13.206400 2 0.592689 16.127898 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 -123.653082082132698 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.2064 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 18.2250 % Double Excitation Contribution (+/-): 0.7308 % / 81.0442 % ||T1||/||T2|| : 0.4721 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 | 12 | | 0.289935 | | 3 2 | 1 1 | 7 | | -0.289935 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 3 | 11 11 | (-) 291 | 0.795885 | | 3 2 1 1 | 2 1 3 3 | 12 11 | (-) 292 | -0.282633 | | 3 2 1 1 | 1 2 3 3 | 11 12 | (-) 319 | -0.282633 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9805 Printed all single excitations greater than 0.085382 Printed all double excitations greater than 0.180859 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.1279 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0321 % Double Excitation Contribution (+/-): 0.4253 % / 1.5426 % ||T1||/||T2|| : 7.0581 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 | 12 | | 0.664264 | | 2 3 | 2 1 | 13 | | -0.203089 | | 3 2 | 1 1 | 7 | | 0.664264 | | 3 2 | 2 1 | 8 | | -0.203089 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 8 2 2 | 4 19 | (-) 1076 | 0.032859 | | 2 1 3 1 | 5 10 1 3 | 16 32 | (-) 1296 | 0.032859 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9834 Printed all single excitations greater than 0.198022 Printed all double excitations greater than 0.028056 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.485326 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.486457 13.237170 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.486457 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.486447 13.236907 Converged root to diff. 0.000010 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -123.759324021337036 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.2369 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 18.4373 % Double Excitation Contribution (+/-): 0.7228 % / 80.8399 % ||T1||/||T2|| : 0.4754 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 | 12 | | 0.291597 | | 3 2 | 1 1 | 7 | | -0.291597 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 3 | 11 11 | (-) 291 | 0.794623 | | 3 2 1 1 | 2 1 3 3 | 12 11 | (-) 292 | -0.282678 | | 3 2 1 1 | 1 2 3 3 | 11 12 | (-) 319 | -0.282678 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9805 Printed all single excitations greater than 0.085877 Printed all double excitations greater than 0.180624 ******************************************************************************* ******************************************************************************* * * * * * SUMMARY OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* Total SCF energy: -123.9834794102 Total MP2 energy: -124.2259002864 Total CC2 energy: -124.2285091273 +=============================================================================+ | sym. | Exci. | CC2 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.3768570 | 10.25480 | 82710.561 | 97.71 | | ^1A1 | 2 | 0.5872906 | 15.98099 | 128895.383 | 97.88 | | ^1A1 | 3 | 0.6130546 | 16.68207 | 134549.941 | 96.39 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.3408097 | 9.27390 | 74799.092 | 99.53 | | ^3A1 | 2 | 0.4739203 | 12.89603 | 104013.485 | 99.82 | | ^3A1 | 3 | 0.5707150 | 15.52994 | 125257.461 | 98.89 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.2815089 | 7.66025 | 61784.062 | 97.64 | | ^1B1 | 2 | 0.5360336 | 14.58622 | 117645.772 | 97.58 | | ^1B1 | 3 | 0.6906633 | 18.79390 | 151583.070 | 95.11 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.1697588 | 4.61937 | 37257.740 | 99.74 | | ^3B1 | 2 | 0.4982864 | 13.55906 | 109361.225 | 99.74 | | ^3B1 | 3 | 0.6694871 | 18.21767 | 146935.435 | 98.36 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.2815089 | 7.66025 | 61784.062 | 97.64 | | ^1B2 | 2 | 0.5360336 | 14.58622 | 117645.772 | 97.58 | | ^1B2 | 3 | 0.6906633 | 18.79390 | 151583.070 | 95.11 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.1697588 | 4.61937 | 37257.740 | 99.74 | | ^3B2 | 2 | 0.4982864 | 13.55906 | 109361.225 | 99.74 | | ^3B2 | 3 | 0.6694871 | 18.21767 | 146935.435 | 98.36 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.6112311 | 16.63245 | 134149.727 | 96.02 | | ^1A2 | 2 | 0.6130557 | 16.68209 | 134550.168 | 95.37 | | ^1A2 | 3 | 0.8799570 | 23.94485 | 193128.233 | 80.66 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.5918085 | 16.10393 | 129886.962 | 98.78 | | ^3A2 | 2 | 0.6093697 | 16.58179 | 133741.197 | 98.55 | | ^3A2 | 3 | 0.8617957 | 23.45065 | 189142.288 | 99.76 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -123.8516520790 2 ^1A1 -123.6412185430 3 ^1A1 -123.6154544816 1 ^3A1 -123.8876993866 2 ^3A1 -123.7545888158 3 ^3A1 -123.6577941381 1 ^1B1 -123.9470002230 2 ^1B1 -123.6924755432 3 ^1B1 -123.5378458348 1 ^3B1 -124.0587503714 2 ^3B1 -123.7302227197 3 ^3B1 -123.5590220202 1 ^1B2 -123.9470002230 2 ^1B2 -123.6924755432 3 ^1B2 -123.5378458348 1 ^3B2 -124.0587503714 2 ^3B2 -123.7302227197 3 ^3B2 -123.5590220202 1 ^1A2 -123.6172779935 2 ^1A2 -123.6154534462 3 ^1A2 -123.3485521428 1 ^3A2 -123.6367005792 2 ^3A2 -123.6191393912 3 ^3A2 -123.3667134433 Total SCF energy: -123.9834794102 Total RSTAR energy: -124.2285091273 Total CCSD energy: -124.2404407794 +=============================================================================+ | sym. | Exci. | CCSD Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.3775348 | 10.27324 | 82859.308 | 95.68 | | ^1A1 | 2 | 0.5285502 | 14.38258 | 116003.357 | 22.61 | | ^1A1 | 3 | 0.5698584 | 15.50664 | 125069.457 | 69.83 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.3443820 | 9.37111 | 75583.107 | 99.13 | | ^3A1 | 2 | 0.4798321 | 13.05690 | 105310.971 | 99.40 | | ^3A1 | 3 | 0.5689358 | 15.48153 | 124866.979 | 98.62 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.2805256 | 7.63349 | 61568.256 | 95.37 | | ^1B1 | 2 | 0.5261965 | 14.31853 | 115486.781 | 90.77 | | ^1B1 | 3 | 0.6979285 | 18.99160 | 153177.602 | 82.91 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.1759479 | 4.78779 | 38616.098 | 99.53 | | ^3B1 | 2 | 0.5017839 | 13.65423 | 110128.830 | 99.29 | | ^3B1 | 3 | 0.6769078 | 18.41960 | 148564.085 | 97.96 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.2805256 | 7.63349 | 61568.256 | 95.37 | | ^1B2 | 2 | 0.5261965 | 14.31853 | 115486.781 | 90.77 | | ^1B2 | 3 | 0.6979285 | 18.99160 | 153177.602 | 82.91 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.1759479 | 4.78779 | 38616.098 | 99.53 | | ^3B2 | 2 | 0.5017839 | 13.65423 | 110128.830 | 99.29 | | ^3B2 | 3 | 0.6769078 | 18.41960 | 148564.085 | 97.96 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.5285509 | 14.38260 | 116003.517 | 15.17 | | ^1A2 | 2 | 0.6113328 | 16.63521 | 134172.034 | 94.83 | | ^1A2 | 3 | 0.6265483 | 17.04925 | 137511.459 | 82.63 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.5157338 | 14.03383 | 113190.480 | 29.08 | | ^3A2 | 2 | 0.5913578 | 16.09166 | 129788.024 | 98.49 | | ^3A2 | 3 | 0.6217831 | 16.91958 | 136465.624 | 95.21 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -123.8629059904 2 ^1A1 -123.7118905881 3 ^1A1 -123.6705823960 1 ^3A1 -123.8960588013 2 ^3A1 -123.7606086853 3 ^3A1 -123.6715049539 1 ^1B1 -123.9599151619 2 ^1B1 -123.7142442845 3 ^1B1 -123.5425122671 1 ^3B1 -124.0644928886 2 ^3B1 -123.7386569049 3 ^3B1 -123.5635329976 1 ^1B2 -123.9599151619 2 ^1B2 -123.7142442845 3 ^1B2 -123.5425122671 1 ^3B2 -124.0644928886 2 ^3B2 -123.7386569049 3 ^3B2 -123.5635329976 1 ^1A2 -123.7118898609 2 ^1A2 -123.6291080070 3 ^1A2 -123.6138924656 1 ^3A2 -123.7247070003 2 ^3A2 -123.6490830260 3 ^3A2 -123.6186576387 Total SCF energy: -123.9834794102 Total RSTAR energy: -124.2404407794 Total CC3 energy: -124.2457714296 +=============================================================================+ | sym. | Exci. | CC3 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.3735518 | 10.16486 | 81985.147 | 95.11 | | ^1A1 | 2 | 0.5015236 | 13.64715 | 110071.705 | 15.91 | | ^1A1 | 3 | 0.5512278 | 14.99967 | 120980.519 | 26.66 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.3404237 | 9.26340 | 74714.358 | 99.00 | | ^3A1 | 2 | 0.4797367 | 13.05430 | 105290.045 | 99.33 | | ^3A1 | 3 | 0.5711119 | 15.54075 | 125344.578 | 98.22 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.2784109 | 7.57595 | 61104.124 | 94.95 | | ^1B1 | 2 | 0.5243902 | 14.26938 | 115090.354 | 89.80 | | ^1B1 | 3 | 0.6733064 | 18.32160 | 147773.670 | 11.22 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.1753562 | 4.77169 | 38486.245 | 99.48 | | ^3B1 | 2 | 0.5000087 | 13.60593 | 109739.213 | 99.19 | | ^3B1 | 3 | 0.6578721 | 17.90161 | 144386.246 | 30.77 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.2784109 | 7.57595 | 61104.124 | 94.95 | | ^1B2 | 2 | 0.5243902 | 14.26938 | 115090.354 | 89.80 | | ^1B2 | 3 | 0.6733064 | 18.32160 | 147773.670 | 11.22 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.1753562 | 4.77169 | 38486.245 | 99.48 | | ^3B2 | 2 | 0.5000087 | 13.60593 | 109739.213 | 99.19 | | ^3B2 | 3 | 0.6578721 | 17.90161 | 144386.246 | 30.77 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.5015220 | 13.64711 | 110071.365 | 10.29 | | ^1A2 | 2 | 0.6115089 | 16.64000 | 134210.683 | 93.24 | | ^1A2 | 3 | 0.6238162 | 16.97490 | 136911.826 | 86.48 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.4864474 | 13.23691 | 106762.865 | 18.44 | | ^3A2 | 2 | 0.5926893 | 16.12790 | 130080.275 | 98.03 | | ^3A2 | 3 | 0.6193230 | 16.85264 | 135925.693 | 96.16 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -123.8722196094 2 ^1A1 -123.7442478349 3 ^1A1 -123.6945436196 1 ^3A1 -123.9053477618 2 ^3A1 -123.7660346799 3 ^3A1 -123.6746595031 1 ^1B1 -123.9673605529 2 ^1B1 -123.7213811884 3 ^1B1 -123.5724650400 1 ^3B1 -124.0704151945 2 ^3B1 -123.7457627781 3 ^3B1 -123.5878992800 1 ^1B2 -123.9673605529 2 ^1B2 -123.7213811884 3 ^1B2 -123.5724650400 1 ^3B2 -124.0704151945 2 ^3B2 -123.7457627781 3 ^3B2 -123.5878992800 1 ^1A2 -123.7442493862 2 ^1A2 -123.6342625584 3 ^1A2 -123.6219552444 1 ^3A2 -123.7593240213 2 ^3A2 -123.6530820821 3 ^3A2 -123.6264483953 1 a.u. = 27.21138 eV. 1 a.u. = 219474.62934 cm-1. ******************************************************************************* ******************************************************************************* * * * * * END OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* CPU and wall time for CC : 820.798 118.056 Date and time (Linux) : Wed Oct 9 15:39:48 2019 Host name : nazare022.cluster .-------------------------------------. | End of Coupled Cluster Section (CC) | `-------------------------------------' Total CPU time used in DALTON: 13 minutes 41 seconds Total wall time used in DALTON: 1 minute 58 seconds Date and time (Linux) : Wed Oct 9 15:39:48 2019 Host name : nazare022.cluster