************************************************************************ *************** 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 15:32:26 2019 Host name : nazare063.cluster * Work memory size : 6400000000 = 47.684 gigabytes. * Directories for basis set searches: 1) /home/CEISAM/jacquemin-d/TITOU/BF/DZ 2) /home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis Compilation information ----------------------- Who compiled | blondel-a Host | jaws.cluster System | Linux-3.10.0-862.9.1.el7.x86_64 CMake generator | Unix Makefiles Processor | x86_64 64-bit integers | ON MPI | OFF Fortran compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/ifort Fortran compiler version | ifort (IFORT) 18.0.3 20180410 C compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/icc C compiler version | icc (ICC) 18.0.3 20180410 C++ compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/icpc C++ compiler version | icpc (ICC) 18.0.3 20180410 Static linking | ON Last Git revision | 9303ffee678b31bc7478a34c517e03bc6fdd0083 Git branch | master Configuration time | 2018-07-26 15:11:23.544354 Content of the .dal input file ---------------------------------- **DALTON INPUT .RUN WAVE FUNCTIONS **INTEGRALS .DIPLEN .DEROVL .DERHAM **WAVE FUNCTIONS .CC *CC INP .CC2 .CCSD .CC3 *CCEXCI .NCCEXCI 3 3 3 3 3 3 3 3 **END OF DALTON INPUT Content of the .mol file ---------------------------- BASIS cc-pVDZ CO/Scan Dalton Run w/o symmetry AtomTypes=2 Charge=0 Cartesian Charge=5.0 Atoms=1 B 0.0000000 0.0000000000 0.000 Charge=9.0 Atoms=1 F 0.00000000 0.0000000000 2.300 ******************************************************************* *********** 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 0.84382991 Isotope 1 5 : 0.00000000 0.00000000 -1.45617009 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 -1.4561700914 F : 4 x 0.0000000000 5 y 0.0000000000 6 z 0.8438299086 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 : 1.217108 0.000000 Max interatomic separation is 1.2171 Angstrom ( 2.3000 Bohr) between atoms 2 and 1, "F " and "B ". Min YX interatomic separation is 1.2171 Angstrom ( 2.3000 Bohr) Bond distances (Angstrom): -------------------------- atom 1 atom 2 distance ------ ------ -------- bond distance: F B 1.217108 Principal moments of inertia (u*A**2) and principal axes -------------------------------------------------------- IA 0.000000 0.000000 0.000000 1.000000 IB 10.325287 0.000000 1.000000 0.000000 IC 10.325287 1.000000 0.000000 0.000000 Rotational constants -------------------- @ The molecule is linear. B = 48945.76 MHz ( 1.632655 cm-1) @ Nuclear repulsion energy : 19.565217391304 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 0.31361872 0.79713923 2.65897025 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: 0.04 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 -26.385064 -7.707069 -1.740876 -0.798485 -0.388773 -0.164834 Huckel EWMO eigenvalues for symmetry : 2 -0.773900 -0.266000 Huckel EWMO eigenvalues for symmetry : 3 -0.773900 -0.266000 ********************************************************************** *SIRIUS* a direct, restricted step, second order MCSCF program * ********************************************************************** Date and time (Linux) : Wed Oct 9 15:32:26 2019 Host name : nazare063.cluster Title lines from ".mol" input file: CO/Scan Dalton Run w/o symmetry Print level on unit LUPRI = 2 is 0 Print level on unit LUW4 = 2 is 5 @ (Integral direct) CC calculation. @ This is a combination run starting with @ a restricted, closed shell Hartree-Fock calculation Initial molecular orbitals are obtained according to ".MOSTART EWMO " input option Wave function specification ============================ For the specification of the Coupled Cluster: see later. @ Wave function type --- CC --- @ Number of closed shell electrons 14 @ Number of electrons in active shells 0 @ Total charge of the molecule 0 @ Spin multiplicity and 2 M_S 1 0 @ Total number of symmetries 4 (point group: C2v) @ Reference state symmetry 1 (irrep name : A1 ) Orbital specifications ====================== @ Abelian symmetry species All | 1 2 3 4 @ | A1 B1 B2 A2 --- | --- --- --- --- @ Total number of orbitals 30 | 16 6 6 2 @ Number of basis functions 30 | 16 6 6 2 ** Automatic occupation of RHF orbitals ** -- Initial occupation of symmetries is determined from extended Huckel guess. -- Initial occupation of symmetries is : @ Occupied SCF orbitals 7 | 5 1 1 0 Maximum number of Fock iterations 0 Maximum number of DIIS iterations 60 Maximum number of QC-SCF iterations 60 Threshold for SCF convergence 1.00D-06 Changes of defaults for CC: --------------------------- -Iterative triple excitations included -Excitation energies calculated *********************************************** ***** DIIS acceleration of SCF iterations ***** *********************************************** C1-DIIS algorithm; max error vectors = 8 Automatic occupation of symmetries with 14 electrons. Iter Total energy Error norm Delta(E) SCF occupation ----------------------------------------------------------------------------- Calculating AOSUPINT (Precalculated AO two-electron integrals are transformed to P-supermatrix elements. Threshold for discarding integrals : 1.00D-12 ) @ 1 -123.932943690 1.61D+00 -1.24D+02 5 1 1 0 Virial theorem: -V/T = 1.998752 @ MULPOP B 0.26; F -0.26; 1 Level shift: doubly occupied orbital energies shifted by -2.00D-01 ----------------------------------------------------------------------------- @ 2 -124.093323417 3.50D-01 -1.60D-01 5 1 1 0 Virial theorem: -V/T = 1.998526 @ MULPOP B 0.06; F -0.06; 2 Level shift: doubly occupied orbital energies shifted by -5.00D-02 ----------------------------------------------------------------------------- @ 3 -124.104514552 8.73D-02 -1.12D-02 5 1 1 0 Virial theorem: -V/T = 1.999385 @ MULPOP B 0.04; F -0.04; 3 Level shift: doubly occupied orbital energies shifted by -1.25D-02 ----------------------------------------------------------------------------- @ 4 -124.105475461 2.04D-02 -9.61D-04 5 1 1 0 Virial theorem: -V/T = 1.999200 @ MULPOP B 0.04; F -0.04; ----------------------------------------------------------------------------- @ 5 -124.105517461 7.28D-03 -4.20D-05 5 1 1 0 Virial theorem: -V/T = 1.999379 @ MULPOP B 0.03; F -0.03; ----------------------------------------------------------------------------- @ 6 -124.105520633 2.13D-03 -3.17D-06 5 1 1 0 Virial theorem: -V/T = 1.999271 @ MULPOP B 0.04; F -0.04; ----------------------------------------------------------------------------- @ 7 -124.105520892 1.73D-04 -2.60D-07 5 1 1 0 Virial theorem: -V/T = 1.999293 @ MULPOP B 0.04; F -0.04; ----------------------------------------------------------------------------- @ 8 -124.105520898 3.06D-05 -5.54D-09 5 1 1 0 Virial theorem: -V/T = 1.999291 @ MULPOP B 0.04; F -0.04; ----------------------------------------------------------------------------- @ 9 -124.105520898 3.00D-06 -1.29D-10 5 1 1 0 Virial theorem: -V/T = 1.999292 @ MULPOP B 0.04; F -0.04; ----------------------------------------------------------------------------- @ 10 -124.105520898 4.34D-07 -1.36D-12 5 1 1 0 @ *** DIIS converged in 10 iterations ! @ Converged SCF energy, gradient: -124.105520897960 4.34D-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 -26.39390768 -7.70852059 -1.72928740 -0.87483516 -0.39664171 0.24270593 0.45414474 0.75609724 0.88248389 1.20302444 1.68129840 1.72415527 2.30100151 3.90382863 4.55279407 8.03723137 2 B1 -0.76051026 0.11285375 0.47819586 1.05129529 1.51420052 4.11058340 3 B2 -0.76051026 0.11285375 0.47819586 1.05129529 1.51420052 4.11058340 4 A2 0.88248389 3.90382863 E(LUMO) : 0.11285375 au (symmetry 2) - E(HOMO) : -0.39664171 au (symmetry 1) ------------------------------------------ gap : 0.50949546 au --- Writing SIRIFC interface file CPU and wall time for SCF : 0.031 0.008 .-----------------------------------. | --- Final results from SIRIUS --- | `-----------------------------------' @ Spin multiplicity: 1 @ Spatial symmetry: 1 ( irrep A1 in C2v ) @ Total charge of molecule: 0 @ Final HF energy: -124.105520897960 @ Nuclear repulsion: 19.565217391304 @ Electronic energy: -143.670738289264 @ Final gradient norm: 0.000000434025 Date and time (Linux) : Wed Oct 9 15:32:26 2019 Host name : nazare063.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 0.0003 1.0020 -0.0207 -0.0010 -0.0163 -0.0966 -0.5576 2 B :s 0.0009 0.0119 0.2284 -0.4908 0.7178 -0.2464 -2.4458 3 B :s -0.0001 -0.0032 -0.1091 0.2579 0.2090 1.0014 3.3289 4 B :pz 0.0007 0.0116 0.2152 -0.3747 -0.5463 0.1594 0.7289 5 B :pz 0.0000 -0.0057 -0.1027 0.2137 0.1261 1.1124 -0.7865 6 B :dxx 0.0000 -0.0018 -0.0136 0.0160 0.0103 -0.0261 -0.1833 7 B :dyy 0.0000 -0.0018 -0.0136 0.0160 0.0103 -0.0261 -0.1833 8 B :dzz 0.0001 0.0011 0.0280 -0.0420 -0.0342 0.0038 -0.1838 9 F :s 1.0006 0.0003 -0.0006 -0.0030 -0.0033 0.0347 0.0089 10 F :s 0.0043 0.0038 0.9413 0.2397 -0.1076 -0.1931 -0.0068 11 F :s -0.0025 -0.0102 -0.1099 0.1945 0.0112 -0.7926 -0.0893 12 F :pz -0.0013 -0.0030 -0.1333 0.8823 0.2041 0.0549 -0.1005 13 F :pz 0.0013 0.0054 0.0549 -0.1066 -0.0234 0.0698 0.0339 14 F :dxx -0.0006 0.0002 -0.0001 0.0014 0.0015 0.0175 0.0046 15 F :dyy -0.0006 0.0002 -0.0001 0.0014 0.0015 0.0175 0.0046 16 F :dzz -0.0006 0.0007 0.0114 -0.0182 -0.0046 0.0097 0.0063 Orbital 8 9 10 11 12 13 14 1 B :s -0.1822 0.0000 -0.7127 0.0639 -0.1938 0.5405 0.0000 2 B :s -0.9716 -0.0000 -3.3327 -1.2190 0.4354 1.4492 0.0000 3 B :s 1.2292 0.0000 1.7502 -0.6918 0.9341 -0.7650 -0.0000 4 B :pz -1.0175 0.0000 -2.0683 1.1985 0.0412 1.8115 -0.0000 5 B :pz 1.1219 -0.0000 1.0916 -0.4464 0.3194 -0.3151 0.0000 6 B :dxx -0.2517 0.4987 0.3513 0.4563 -0.5428 0.1117 0.0553 7 B :dyy -0.2517 -0.4987 0.3513 0.4563 -0.5428 0.1117 -0.0553 8 B :dzz 0.3916 -0.0000 -0.3776 1.2054 0.0071 0.5784 -0.0000 9 F :s 0.0519 0.0000 0.0442 -0.1252 0.0823 0.7343 0.0000 10 F :s 0.3001 0.0000 0.5189 -0.6189 0.3057 2.8384 0.0000 11 F :s -0.7512 -0.0000 0.9075 -0.4822 -0.8855 -5.4488 -0.0000 12 F :pz -0.5745 -0.0000 0.1999 0.5406 1.2051 -0.0474 -0.0000 13 F :pz 0.2568 0.0000 -1.6273 0.0166 -1.4991 1.2468 0.0000 14 F :dxx 0.0189 0.0133 0.0311 -0.0208 0.0215 0.0979 -0.5016 15 F :dyy 0.0189 -0.0133 0.0311 -0.0208 0.0215 0.0979 0.5016 16 F :dzz -0.0054 -0.0000 -0.0268 -0.0531 0.0232 0.2466 0.0000 Orbital 15 1 B :s -0.5572 2 B :s -2.2907 3 B :s 1.2208 4 B :pz -1.6925 5 B :pz 0.7631 6 B :dxx 0.1236 7 B :dyy 0.1236 8 B :dzz -0.2473 9 F :s -0.3035 10 F :s -1.1711 11 F :s 2.4562 12 F :pz 0.0559 13 F :pz -1.0476 14 F :dxx -0.3105 15 F :dyy -0.3105 16 F :dzz 0.6112 Molecular orbitals for symmetry species 2 (B1 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 1 B :px -0.2222 -0.5951 1.7141 0.1331 -0.2804 0.3405 2 B :px 0.0662 -0.5119 -1.7471 0.0965 -0.2018 -0.1209 3 B :dxz -0.0511 -0.0072 -0.0058 1.1707 -0.4298 0.3641 4 F :px -0.9273 0.3188 -0.1173 -0.3851 -1.3025 0.1141 5 F :px 0.0079 0.1389 0.0165 -0.2684 2.0053 -0.3922 6 F :dxz 0.0197 0.0063 -0.0249 -0.0282 0.0487 1.0346 Molecular orbitals for symmetry species 3 (B2 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 1 B :py -0.2222 -0.5951 1.7141 0.1331 -0.2804 0.3405 2 B :py 0.0662 -0.5119 -1.7471 0.0965 -0.2018 -0.1209 3 B :dyz -0.0511 -0.0072 -0.0058 1.1707 -0.4298 0.3641 4 F :py -0.9273 0.3188 -0.1173 -0.3851 -1.3025 0.1141 5 F :py 0.0079 0.1389 0.0165 -0.2684 2.0053 -0.3922 6 F :dyz 0.0197 0.0063 -0.0249 -0.0282 0.0487 1.0346 Molecular orbitals for symmetry species 4 (A2 ) ------------------------------------------------ Orbital 1 2 1 B :dxy -0.9974 -0.1106 2 F :dxy -0.0265 1.0032 Total CPU time used in SIRIUS : 0.06 seconds Total wall time used in SIRIUS : 0.01 seconds Date and time (Linux) : Wed Oct 9 15:32:26 2019 Host name : nazare063.cluster NOTE: 1 informational messages have been issued. Check output, result, and error files for "INFO". .---------------------------------------. | End of Wave Function Section (SIRIUS) | `---------------------------------------' .------------------------------------------. | Starting in Coupled Cluster Section (CC) | `------------------------------------------' ******************************************************************************* ******************************************************************************* * * * * * START OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 65 Number of t2 amplitudes : 3837 Total number of amplitudes in ccsd : 3902 Iter. 1: Coupled cluster MP2 energy : -124.3635023525894354 Iter. 1: Coupled cluster CC2 energy : -124.3631871389898151 Iter. 2: Coupled cluster CC2 energy : -124.3668095555652826 Iter. 3: Coupled cluster CC2 energy : -124.3680676730170660 Iter. 4: Coupled cluster CC2 energy : -124.3680629581354395 Iter. 5: Coupled cluster CC2 energy : -124.3680563909060481 Iter. 6: Coupled cluster CC2 energy : -124.3680582128805270 Iter. 7: Coupled cluster CC2 energy : -124.3680584594996930 Iter. 8: Coupled cluster CC2 energy : -124.3680582937683852 Iter. 9: Coupled cluster CC2 energy : -124.3680582890261945 CC2 energy converged to within 0.10D-07 is -124.368058289026 Final 2-norm of the CC vector function: 8.43806993D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -124.1055208980 Total MP2 energy: -124.3635023526 Total CC2 energy: -124.3680582890 +--------------------------------------------+ ! Calculating singlet intermediates for CCLR ! +--------------------------------------------+ E-intermediates calculated Fock-intermediate calculated ******************************************************************* * * *---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------* * * *---------- CALCULATION OF EXCITATION ENERGIES >---------* * * ******************************************************************* +--------------------------+ ! CC2 Excitation Energies ! +--------------------------+ -------------------------- Symmetry class Nr.: 1 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 3902 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 45 Start vector guessed from diagonal ... selected element no. 46 Start vector guessed from diagonal ... selected element no. 61 SYMMETRY CLASS NR. 1 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3934175428 10.7054359125 2 0.4698356513 12.7848784221 3 0.5261148259 14.3163126656 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -123.974640746210838 @@ 1 2 -123.898222637762743 @@ 1 3 -123.841943463144489 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.7054 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.5171 % Double Excitation Contribution : 2.4829 % ||T1||/||T2|| : 6.2671 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 45 | | 0.970600 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 5 5 | 45 45 | 1035 | -0.040297 | | 1 1 1 1 | 2 1 5 5 | 46 45 | 1080 | -0.091555 | | 2 1 2 1 | 1 1 1 5 | 56 45 | 1585 | 0.035919 | | 3 1 3 1 | 1 1 1 5 | 61 45 | 1875 | 0.035918 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9771 Printed all single excitations greater than 0.197502 Printed all double excitations greater than 0.031514 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.7849 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.4429 % Double Excitation Contribution : 4.5571 % ||T1||/||T2|| : 4.5764 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 56 | | -0.673241 | | 3 3 | 1 1 | 61 | | 0.673243 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 1 1 1 1 | 56 56 | 1596 | 0.080566 | | 3 3 3 3 | 1 1 1 1 | 61 61 | 1891 | -0.080567 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9589 Printed all single excitations greater than 0.195390 Printed all double excitations greater than 0.042695 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.3163 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.5423 % Double Excitation Contribution : 6.4577 % ||T1||/||T2|| : 3.8060 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 5 | 46 | | 0.225939 | | 2 2 | 1 1 | 56 | | 0.638744 | | 3 3 | 1 1 | 61 | | 0.638744 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 1 1 1 1 | 56 56 | 1596 | -0.082065 | | 3 2 3 2 | 1 1 1 1 | 61 56 | 1886 | -0.136169 | | 3 3 3 3 | 1 1 1 1 | 61 61 | 1891 | -0.082066 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9482 Printed all single excitations greater than 0.193435 Printed all double excitations greater than 0.050824 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 7739 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 45 Start vector guessed from diagonal ... selected element no. 46 Start vector guessed from diagonal ... selected element no. 61 SYMMETRY CLASS NR. 1 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3478222560 9.4647250440 2 0.4387600888 11.9392693532 3 0.4552574462 12.3881852823 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -124.020236033056477 @@ 1 2 -123.929298200192974 @@ 1 3 -123.912800842853002 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.4647 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.5042 % Double Excitation Contribution (+/-): 0.1318 % / 0.3640 % ||T1||/||T2|| : 14.1668 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 45 | | 0.974796 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 5 5 | 46 45 | (-) 1080 | -0.030084 | | 1 1 1 1 | 3 1 5 5 | 47 45 | (-) 1126 | 0.018183 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9754 Printed all single excitations greater than 0.199504 Printed all double excitations greater than 0.014082 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.9393 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5036 % Double Excitation Contribution (+/-): 0.7637 % / 0.7327 % ||T1||/||T2|| : 8.1133 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 56 | | 0.675482 | | 3 3 | 1 1 | 61 | | 0.675511 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 61 56 | (+) 1886 | -0.057774 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9570 Printed all single excitations greater than 0.198498 Printed all double excitations greater than 0.024466 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.3882 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3473 % Double Excitation Contribution (+/-): 0.4358 % / 1.2168 % ||T1||/||T2|| : 7.7141 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 56 | | -0.680600 | | 3 3 | 1 1 | 61 | | 0.680593 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 61 56 | (-) 1886 | 0.066211 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9648 Printed all single excitations greater than 0.198340 Printed all double excitations greater than 0.025711 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 3268 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 21 Start vector guessed from diagonal ... selected element no. 22 Start vector guessed from diagonal ... selected element no. 16 SYMMETRY CLASS NR. 2 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2521363276 6.8609784832 2 0.5351981648 14.5634828902 3 0.5783676033 15.7381830671 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -124.115921961439653 @@ 2 2 -123.832860124248498 @@ 2 3 -123.789690685760405 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.8610 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.5760 % Double Excitation Contribution : 2.4240 % ||T1||/||T2|| : 6.3446 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 5 | 21 | | 0.965998 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 3 3 4 | 15 36 | 1345 | -0.051979 | | 2 1 1 1 | 1 3 4 4 | 16 36 | 1346 | -0.041662 | | 2 1 1 1 | 2 3 4 4 | 17 36 | 1347 | 0.054508 | | 2 1 1 1 | 3 3 4 4 | 18 36 | 1348 | -0.045849 | | 2 1 1 1 | 5 5 1 4 | 5 38 | 1411 | -0.046159 | | 4 3 1 1 | 1 2 3 4 | 5 17 | 2795 | 0.045849 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9731 Printed all single excitations greater than 0.197561 Printed all double excitations greater than 0.031138 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.5635 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.1149 % Double Excitation Contribution : 2.8851 % ||T1||/||T2|| : 5.8018 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 2 5 | 22 | | 0.950250 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 3 4 4 | 16 36 | 1346 | -0.130301 | | 2 1 1 1 | 4 5 1 4 | 4 38 | 1410 | -0.034357 | | 2 1 1 1 | 1 5 2 4 | 6 38 | 1412 | 0.038387 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9605 Printed all single excitations greater than 0.197094 Printed all double excitations greater than 0.033971 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.7382 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.4003 % Double Excitation Contribution : 5.5997 % ||T1||/||T2|| : 4.1059 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 4 | 16 | | 0.922276 | | 2 1 | 2 5 | 22 | | 0.201850 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 5 5 3 | 23 27 | 1011 | -0.070942 | | 2 1 1 1 | 5 6 1 3 | 5 28 | 1031 | -0.103253 | | 2 1 1 1 | 5 6 2 3 | 10 28 | 1036 | -0.091753 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9568 Printed all single excitations greater than 0.194320 Printed all double excitations greater than 0.047327 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 6498 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 21 Start vector guessed from diagonal ... selected element no. 22 Start vector guessed from diagonal ... selected element no. 16 SYMMETRY CLASS NR. 2 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1347057076 3.6655287641 2 0.5099201893 13.8756341881 3 0.5514349490 15.0053082649 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -124.233352581450717 @@ 2 2 -123.858138099702444 @@ 2 3 -123.816623339993455 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.6655 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.7343 % Double Excitation Contribution (+/-): 0.0566 % / 0.2091 % ||T1||/||T2|| : 19.3746 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 5 | 21 | | 0.957546 | | 2 1 | 2 5 | 22 | | -0.277098 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 3 4 4 | 16 36 | (-) 1346 | 0.018605 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9970 Printed all single excitations greater than 0.199734 Printed all double excitations greater than 0.010309 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.8756 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.6716 % Double Excitation Contribution (+/-): 0.0701 % / 0.2583 % ||T1||/||T2|| : 17.4206 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 5 | 21 | | 0.269445 | | 2 1 | 2 5 | 22 | | 0.951012 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 3 4 4 | 16 36 | (-) 1346 | 0.011908 | | 2 1 1 1 | 2 3 4 4 | 17 36 | (-) 1347 | -0.011568 | | 2 1 1 1 | 4 5 1 4 | 4 38 | (-) 1410 | 0.014526 | | 2 1 1 1 | 5 5 1 4 | 5 38 | (-) 1411 | 0.020236 | | 2 1 1 1 | 1 5 2 4 | 6 38 | (-) 1412 | -0.012285 | | 1 1 2 1 | 2 3 1 4 | 27 36 | (-) 1357 | 0.017215 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9891 Printed all single excitations greater than 0.199671 Printed all double excitations greater than 0.011462 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.0053 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.1165 % Double Excitation Contribution (+/-): 0.5917 % / 1.2918 % ||T1||/||T2|| : 7.2175 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 4 | 16 | | 0.945280 | | 2 1 | 2 4 | 17 | | -0.243904 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 5 5 3 | 23 27 | (-) 1011 | 0.031347 | | 2 1 1 1 | 5 6 1 3 | 5 28 | (-) 1031 | 0.044134 | | 2 1 1 1 | 5 6 2 3 | 10 28 | (+) 1036 | -0.040970 | | 2 1 1 1 | 5 6 2 3 | 10 28 | (-) 1036 | 0.045889 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9797 Printed all single excitations greater than 0.198108 Printed all double excitations greater than 0.027448 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 3268 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 21 Start vector guessed from diagonal ... selected element no. 22 Start vector guessed from diagonal ... selected element no. 16 SYMMETRY CLASS NR. 3 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2521363276 6.8609784832 2 0.5351981648 14.5634828902 3 0.5783676033 15.7381830671 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -124.115921961439653 @@ 3 2 -123.832860124248498 @@ 3 3 -123.789690685760419 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.8610 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.5760 % Double Excitation Contribution : 2.4240 % ||T1||/||T2|| : 6.3446 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 5 | 21 | | 0.965998 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 3 3 4 | 15 36 | 1345 | -0.051979 | | 3 1 1 1 | 1 3 4 4 | 16 36 | 1346 | -0.041662 | | 3 1 1 1 | 2 3 4 4 | 17 36 | 1347 | 0.054508 | | 3 1 1 1 | 3 3 4 4 | 18 36 | 1348 | 0.045849 | | 3 1 1 1 | 5 5 1 4 | 5 38 | 1411 | -0.046159 | | 4 2 1 1 | 1 2 3 4 | 5 17 | 2795 | 0.045849 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9731 Printed all single excitations greater than 0.197561 Printed all double excitations greater than 0.031138 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.5635 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.1149 % Double Excitation Contribution : 2.8851 % ||T1||/||T2|| : 5.8018 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 2 5 | 22 | | 0.950250 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 3 4 4 | 16 36 | 1346 | -0.130301 | | 3 1 1 1 | 4 5 1 4 | 4 38 | 1410 | -0.034357 | | 3 1 1 1 | 1 5 2 4 | 6 38 | 1412 | 0.038387 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9605 Printed all single excitations greater than 0.197094 Printed all double excitations greater than 0.033971 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.7382 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.4003 % Double Excitation Contribution : 5.5997 % ||T1||/||T2|| : 4.1059 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 4 | 16 | | 0.922276 | | 3 1 | 2 5 | 22 | | 0.201850 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 3 5 5 3 | 23 27 | 1011 | -0.070942 | | 3 1 1 1 | 5 6 1 3 | 5 28 | 1031 | -0.091753 | | 3 1 1 1 | 5 6 2 3 | 10 28 | 1036 | -0.103253 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9568 Printed all single excitations greater than 0.194320 Printed all double excitations greater than 0.047327 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 6498 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 21 Start vector guessed from diagonal ... selected element no. 22 Start vector guessed from diagonal ... selected element no. 16 SYMMETRY CLASS NR. 3 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1347057076 3.6655287641 2 0.5099201893 13.8756341881 3 0.5514349490 15.0053082649 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -124.233352581450717 @@ 3 2 -123.858138099702444 @@ 3 3 -123.816623339993455 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.6655 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.7343 % Double Excitation Contribution (+/-): 0.0566 % / 0.2091 % ||T1||/||T2|| : 19.3746 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 5 | 21 | | 0.957546 | | 3 1 | 2 5 | 22 | | -0.277098 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 3 4 4 | 16 36 | (-) 1346 | 0.018605 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9970 Printed all single excitations greater than 0.199734 Printed all double excitations greater than 0.010309 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.8756 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.6716 % Double Excitation Contribution (+/-): 0.0701 % / 0.2583 % ||T1||/||T2|| : 17.4206 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 5 | 21 | | 0.269445 | | 3 1 | 2 5 | 22 | | 0.951012 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 3 4 4 | 16 36 | (-) 1346 | 0.011908 | | 3 1 1 1 | 2 3 4 4 | 17 36 | (-) 1347 | -0.011568 | | 3 1 1 1 | 4 5 1 4 | 4 38 | (-) 1410 | 0.014526 | | 3 1 1 1 | 5 5 1 4 | 5 38 | (-) 1411 | 0.020236 | | 3 1 1 1 | 1 5 2 4 | 6 38 | (-) 1412 | -0.012285 | | 1 1 3 1 | 5 3 1 4 | 32 36 | (-) 1362 | 0.017215 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9891 Printed all single excitations greater than 0.199671 Printed all double excitations greater than 0.011462 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.0053 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.1165 % Double Excitation Contribution (+/-): 0.5917 % / 1.2918 % ||T1||/||T2|| : 7.2175 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 4 | 16 | | 0.945280 | | 3 1 | 2 4 | 17 | | -0.243904 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 3 5 5 3 | 23 27 | (-) 1011 | 0.031347 | | 3 1 1 1 | 5 6 1 3 | 5 28 | (-) 1031 | 0.045889 | | 3 1 1 1 | 5 6 2 3 | 10 28 | (-) 1036 | 0.044134 | | 2 2 3 1 | 1 5 1 4 | 16 20 | (+) 2866 | 0.040970 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9797 Printed all single excitations greater than 0.198108 Printed all double excitations greater than 0.027448 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 2764 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 16 Start vector guessed from diagonal ... selected element no. 11 Start vector guessed from diagonal ... selected element no.801 SYMMETRY CLASS NR. 4 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4692339372 12.7685049482 2 0.4698369653 12.7849141789 3 0.8201267496 22.3167840830 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -123.898824351873486 @@ 4 2 -123.898221323724599 @@ 4 3 -123.547931539469886 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.7685 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.7071 % Double Excitation Contribution : 5.2929 % ||T1||/||T2|| : 4.2300 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 16 | | -0.670088 | | 3 2 | 1 1 | 11 | | 0.670088 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 3 3 4 | 6 36 | 2150 | -0.073095 | | 3 1 2 1 | 1 3 1 4 | 11 36 | 2155 | -0.073095 | | 3 1 2 1 | 1 8 1 5 | 11 52 | 2475 | 0.073095 | | 2 1 3 1 | 1 8 1 5 | 16 52 | 2480 | 0.073095 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9589 Printed all single excitations greater than 0.194635 Printed all double excitations greater than 0.046013 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.7849 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.0731 % Double Excitation Contribution : 5.9269 % ||T1||/||T2|| : 3.9840 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 16 | | 0.668392 | | 3 2 | 1 1 | 11 | | 0.668392 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 3 3 4 | 6 36 | 2150 | -0.083605 | | 3 1 2 1 | 1 3 1 4 | 11 36 | 2155 | -0.076369 | | 3 1 2 1 | 1 8 1 5 | 11 52 | 2475 | -0.076369 | | 2 1 3 1 | 1 8 1 5 | 16 52 | 2480 | -0.083605 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9587 Printed all single excitations greater than 0.193983 Printed all double excitations greater than 0.048690 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 22.3168 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.2356 % Double Excitation Contribution : 6.7644 % ||T1||/||T2|| : 3.7126 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 2 1 | 17 | | 0.665635 | | 3 2 | 2 1 | 12 | | 0.665635 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 1 6 1 4 | 11 39 | 2215 | -0.083911 | | 2 1 3 1 | 1 6 1 4 | 16 39 | 2220 | -0.077612 | | 2 1 3 1 | 1 11 1 5 | 16 55 | 2540 | -0.077612 | | 4 2 1 2 | 1 1 1 1 | 1 56 | 2545 | -0.083911 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9551 Printed all single excitations greater than 0.193117 Printed all double excitations greater than 0.052017 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 5508 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 16 Start vector guessed from diagonal ... selected element no. 11 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 0.4552571995 12.3881785692 2 0.4676403669 12.7251416964 3 0.8199123823 22.3109508546 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -123.912801089552261 @@ 4 2 -123.900417922102946 @@ 4 3 -123.548145906678130 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.3882 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3473 % Double Excitation Contribution (+/-): 0.4359 % / 1.2168 % ||T1||/||T2|| : 7.7142 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 16 | | 0.680598 | | 3 2 | 1 1 | 11 | | 0.680598 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 3 3 4 | 6 36 | (-) 2150 | 0.034938 | | 3 1 2 1 | 1 3 1 4 | 11 36 | (-) 2155 | 0.031267 | | 3 1 2 1 | 1 8 1 5 | 11 52 | (-) 2475 | 0.031267 | | 2 1 3 1 | 1 8 1 5 | 16 52 | (-) 2480 | 0.034938 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9648 Printed all single excitations greater than 0.198340 Printed all double excitations greater than 0.025711 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.7251 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.1212 % Double Excitation Contribution (+/-): 0.4602 % / 1.4187 % ||T1||/||T2|| : 7.2266 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 16 | | 0.682130 | | 3 2 | 1 1 | 11 | | -0.682130 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 3 3 4 | 6 36 | (-) 2150 | -0.040847 | | 3 1 2 1 | 1 3 1 4 | 11 36 | (-) 2155 | -0.033450 | | 3 1 2 1 | 1 8 1 5 | 11 52 | (-) 2475 | 0.033450 | | 2 1 3 1 | 1 8 1 5 | 16 52 | (-) 2480 | 0.040847 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9676 Printed all single excitations greater than 0.198112 Printed all double excitations greater than 0.027414 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 22.3110 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7236 % Double Excitation Contribution (+/-): 0.6218 % / 1.6546 % ||T1||/||T2|| : 6.5520 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 2 1 | 17 | | 0.679040 | | 3 2 | 2 1 | 12 | | 0.679040 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 2 3 1 4 | 12 36 | (+) 2156 | 0.031919 | | 3 1 2 1 | 1 6 1 4 | 11 39 | (-) 2215 | 0.041815 | | 2 1 3 1 | 1 6 1 4 | 16 39 | (-) 2220 | 0.038597 | | 2 1 3 1 | 1 11 1 5 | 16 55 | (+) 2540 | -0.031919 | | 2 1 3 1 | 1 11 1 5 | 16 55 | (-) 2540 | 0.038597 | | 4 2 1 2 | 1 1 1 1 | 1 56 | (-) 2545 | 0.041815 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9647 Printed all single excitations greater than 0.197710 Printed all double excitations greater than 0.030176 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 65 Number of t2 amplitudes : 3837 Total number of amplitudes in ccsd : 3902 Iter. 1: Coupled cluster RSTAR energy : -124.3680582890261945 Iter. 1: Coupled cluster CCSD energy : -124.3697620812448577 Iter. 2: Coupled cluster CCSD energy : -124.3777955626771217 Iter. 3: Coupled cluster CCSD energy : -124.3786340731151370 Iter. 4: Coupled cluster CCSD energy : -124.3784300804636160 Iter. 5: Coupled cluster CCSD energy : -124.3784296678474846 Iter. 6: Coupled cluster CCSD energy : -124.3784012822260650 Iter. 7: Coupled cluster CCSD energy : -124.3783989631775597 Iter. 8: Coupled cluster CCSD energy : -124.3783985866294870 Iter. 9: Coupled cluster CCSD energy : -124.3783986342015311 Iter. 10: Coupled cluster CCSD energy : -124.3783985244946138 Iter. 11: Coupled cluster CCSD energy : -124.3783985294107595 CCSD energy converged to within 0.10D-07 is -124.378398529411 Final 2-norm of the CC vector function: 5.10404630D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -124.1055208980 Total RSTAR energy: -124.3680582890 Total CCSD energy: -124.3783985294 +--------------------------------------------+ ! Calculating singlet intermediates for CCLR ! +--------------------------------------------+ E-intermediates calculated Fock-intermediate calculated Gamma-intermediate calculated BF-intermediate calculated C-intermediate calculated D-intermediate calculated +--------------------------------------------+ ! Calculating triplet intermediates for CCLR ! +--------------------------------------------+ Triplet D and CD intermediate calculated ******************************************************************* * * *---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------* * * *---------- CALCULATION OF EXCITATION ENERGIES >---------* * * ******************************************************************* +---------------------------+ ! CCSD Excitation Energies ! +---------------------------+ -------------------------- Symmetry class Nr.: 1 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 3902 Converging for 3 roots. Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 1 MULTIPLICITY 1 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3962364636 10.7821426491 2 0.4464147866 12.1475642739 3 0.5000298042 13.6065031172 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -123.982162065808481 @@ 1 2 -123.931983742859373 @@ 1 3 -123.878368725259548 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.7821 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.1750 % Double Excitation Contribution : 4.8250 % ||T1||/||T2|| : 4.4413 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 45 | | 0.962658 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 5 5 | 45 45 | 1035 | -0.055732 | | 1 1 1 1 | 2 1 5 5 | 46 45 | 1080 | -0.127472 | | 1 1 1 1 | 3 1 5 5 | 47 45 | 1126 | 0.061009 | | 2 1 2 1 | 1 1 1 5 | 56 45 | 1585 | 0.048059 | | 3 1 3 1 | 1 1 1 5 | 61 45 | 1875 | 0.048059 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9769 Printed all single excitations greater than 0.195115 Printed all double excitations greater than 0.043932 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.1476 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 56.3834 % Double Excitation Contribution : 43.6166 % ||T1||/||T2|| : 1.1370 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 4 5 | 48 | | 0.168842 | | 2 2 | 1 1 | 56 | | -0.502817 | | 3 3 | 1 1 | 61 | | 0.502817 | +-----------------------------------------------------------------------------+ | 2 2 1 1 | 1 1 5 5 | 21 21 | 2376 | -0.381410 | | 2 2 1 1 | 2 1 5 5 | 22 21 | 2397 | 0.228974 | | 3 3 1 1 | 1 1 5 5 | 21 21 | 3117 | 0.381410 | | 3 3 1 1 | 2 1 5 5 | 22 21 | 3138 | -0.228974 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9643 Printed all single excitations greater than 0.150178 Printed all double excitations greater than 0.132086 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.6065 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 63.0002 % Double Excitation Contribution : 36.9998 % ||T1||/||T2|| : 1.3049 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 4 5 | 48 | | -0.163441 | | 2 2 | 1 1 | 56 | | -0.533626 | | 3 3 | 1 1 | 61 | | 0.533626 | +-----------------------------------------------------------------------------+ | 2 2 1 1 | 1 1 5 5 | 21 21 | 2376 | 0.347362 | | 2 2 1 1 | 2 1 5 5 | 22 21 | 2397 | -0.205245 | | 3 3 1 1 | 1 1 5 5 | 21 21 | 3117 | -0.347362 | | 3 3 1 1 | 2 1 5 5 | 22 21 | 3138 | 0.205245 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9601 Printed all single excitations greater than 0.158745 Printed all double excitations greater than 0.121655 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 7739 Converging for 3 roots. Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 1 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3540751268 9.6348743140 2 0.4405064959 11.9867915072 3 0.4588646142 12.4863413168 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -124.024323402631111 @@ 1 2 -123.937892033502109 @@ 1 3 -123.919533915231540 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.6349 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0822 % Double Excitation Contribution (+/-): 0.1605 % / 0.7573 % ||T1||/||T2|| : 10.3899 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 45 | | 0.974338 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 5 5 | 46 45 | (-) 1080 | -0.042639 | | 1 1 1 1 | 3 1 5 5 | 47 45 | (-) 1126 | 0.030923 | | 2 1 2 1 | 1 1 1 5 | 56 45 | (-) 1585 | 0.021597 | | 2 1 2 1 | 2 1 1 5 | 57 45 | (-) 1641 | -0.019381 | | 3 1 3 1 | 1 1 1 5 | 61 45 | (-) 1875 | 0.021597 | | 3 1 3 1 | 2 1 1 5 | 62 45 | (-) 1936 | -0.019381 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9766 Printed all single excitations greater than 0.199080 Printed all double excitations greater than 0.019161 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.9868 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3298 % Double Excitation Contribution (+/-): 0.6797 % / 0.9906 % ||T1||/||T2|| : 7.6728 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 56 | | 0.673449 | | 3 3 | 1 1 | 61 | | 0.673449 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 61 56 | (+) 1886 | -0.045351 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9535 Printed all single excitations greater than 0.198323 Printed all double excitations greater than 0.025848 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.4863 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2089 % Double Excitation Contribution (+/-): 0.4245 % / 1.3666 % ||T1||/||T2|| : 7.4049 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 56 | | -0.678129 | | 3 3 | 1 1 | 61 | | 0.678129 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 61 56 | (-) 1886 | 0.055766 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9606 Printed all single excitations greater than 0.198201 Printed all double excitations greater than 0.026766 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 3268 Converging for 3 roots. Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 2 MULTIPLICITY 1 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2523619411 6.8671177394 2 0.5245808167 14.2745701519 3 0.5861952551 15.9511843081 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -124.126036588305183 @@ 2 2 -123.853817712728883 @@ 2 3 -123.792203274328585 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.8671 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.2112 % Double Excitation Contribution : 4.7888 % ||T1||/||T2|| : 4.4589 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 5 | 21 | | 0.953535 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 3 3 4 | 15 36 | 1345 | -0.092286 | | 2 1 1 1 | 1 3 4 4 | 16 36 | 1346 | -0.053228 | | 2 1 1 1 | 2 3 4 4 | 17 36 | 1347 | 0.093082 | | 2 1 1 1 | 3 3 4 4 | 18 36 | 1348 | -0.063044 | | 2 1 1 1 | 5 5 1 4 | 5 38 | 1411 | -0.061272 | | 4 3 1 1 | 1 2 3 4 | 5 17 | 2795 | 0.063044 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9700 Printed all single excitations greater than 0.195152 Printed all double excitations greater than 0.043766 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.2746 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 88.8585 % Double Excitation Contribution : 11.1415 % ||T1||/||T2|| : 2.8241 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 2 5 | 22 | | 0.914328 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 3 4 4 | 16 36 | 1346 | -0.283807 | | 2 1 1 1 | 4 5 1 4 | 4 38 | 1410 | -0.085891 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9612 Printed all single excitations greater than 0.188530 Printed all double excitations greater than 0.066758 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.9512 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.0025 % Double Excitation Contribution : 8.9975 % ||T1||/||T2|| : 3.1803 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 4 | 16 | | 0.903960 | | 2 1 | 2 4 | 17 | | -0.196074 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 5 5 3 | 23 27 | 1011 | -0.062486 | | 2 1 1 1 | 5 6 1 3 | 5 28 | 1031 | -0.077328 | | 2 1 1 1 | 5 6 2 3 | 10 28 | 1036 | -0.065786 | | 2 1 1 1 | 5 3 3 4 | 15 36 | 1345 | 0.094667 | | 1 1 2 1 | 1 3 1 4 | 26 36 | 1356 | -0.123003 | | 1 1 2 1 | 6 3 1 4 | 31 36 | 1361 | -0.062546 | | 3 1 2 3 | 1 3 1 1 | 11 30 | 3061 | -0.060774 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9495 Printed all single excitations greater than 0.190790 Printed all double excitations greater than 0.059992 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 6498 Converging for 3 roots. Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 2 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1423308411 3.8730192028 2 0.5152403787 14.0204039041 3 0.5590602418 15.2128030361 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -124.236067688285502 @@ 2 2 -123.863158150755723 @@ 2 3 -123.819338287610762 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.8730 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.5287 % Double Excitation Contribution (+/-): 0.0598 % / 0.4115 % ||T1||/||T2|| : 14.5317 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 5 | 21 | | 0.956543 | | 2 1 | 2 5 | 22 | | -0.277142 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 3 3 4 | 15 36 | (-) 1345 | 0.020320 | | 2 1 1 1 | 1 3 4 4 | 16 36 | (-) 1346 | 0.026685 | | 2 1 1 1 | 2 3 4 4 | 17 36 | (-) 1347 | -0.019381 | | 3 1 2 3 | 1 3 1 1 | 11 30 | (-) 3061 | -0.014095 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9967 Printed all single excitations greater than 0.199528 Printed all double excitations greater than 0.013731 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.0204 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1645 % Double Excitation Contribution (+/-): 0.0930 % / 0.7425 % ||T1||/||T2|| : 10.8947 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 5 | 21 | | 0.268008 | | 2 1 | 2 5 | 22 | | 0.953389 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 3 4 4 | 16 36 | (-) 1346 | 0.020479 | | 2 1 1 1 | 2 3 4 4 | 17 36 | (-) 1347 | -0.020711 | | 2 1 1 1 | 4 5 1 4 | 4 38 | (-) 1410 | 0.034946 | | 2 1 1 1 | 5 5 1 4 | 5 38 | (-) 1411 | 0.033834 | | 2 1 1 1 | 1 5 2 4 | 6 38 | (-) 1412 | -0.026260 | | 1 1 2 1 | 2 3 1 4 | 27 36 | (-) 1357 | 0.032716 | | 1 1 2 1 | 7 3 1 4 | 32 36 | (-) 1362 | 0.019366 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9930 Printed all single excitations greater than 0.199163 Printed all double excitations greater than 0.018281 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.2128 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8674 % Double Excitation Contribution (+/-): 0.4985 % / 1.6341 % ||T1||/||T2|| : 6.7742 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 4 | 16 | | 0.945451 | | 2 1 | 2 4 | 17 | | -0.256330 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 6 1 3 | 5 28 | (-) 1031 | 0.035190 | | 2 1 1 1 | 5 6 2 3 | 10 28 | (-) 1036 | 0.035171 | | 2 1 1 1 | 4 3 1 4 | 4 36 | (+) 1334 | -0.031388 | | 1 1 2 1 | 6 3 1 4 | 31 36 | (-) 1361 | 0.035722 | | 3 1 2 3 | 1 3 1 1 | 11 30 | (-) 3061 | 0.030329 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9825 Printed all single excitations greater than 0.197856 Printed all double excitations greater than 0.029207 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 3268 Converging for 3 roots. Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 3 MULTIPLICITY 1 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2523619411 6.8671177394 2 0.5245808167 14.2745701519 3 0.5861952551 15.9511843081 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -124.126036588305183 @@ 3 2 -123.853817712728883 @@ 3 3 -123.792203274328585 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.8671 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.2112 % Double Excitation Contribution : 4.7888 % ||T1||/||T2|| : 4.4589 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 5 | 21 | | 0.953535 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 3 3 4 | 15 36 | 1345 | -0.092286 | | 3 1 1 1 | 1 3 4 4 | 16 36 | 1346 | -0.053228 | | 3 1 1 1 | 2 3 4 4 | 17 36 | 1347 | 0.093082 | | 3 1 1 1 | 3 3 4 4 | 18 36 | 1348 | 0.063044 | | 3 1 1 1 | 5 5 1 4 | 5 38 | 1411 | -0.061272 | | 4 2 1 1 | 1 2 3 4 | 5 17 | 2795 | 0.063044 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9700 Printed all single excitations greater than 0.195152 Printed all double excitations greater than 0.043766 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.2746 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 88.8585 % Double Excitation Contribution : 11.1415 % ||T1||/||T2|| : 2.8241 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 2 5 | 22 | | 0.914328 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 3 4 4 | 16 36 | 1346 | -0.283807 | | 3 1 1 1 | 4 5 1 4 | 4 38 | 1410 | -0.085891 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9612 Printed all single excitations greater than 0.188530 Printed all double excitations greater than 0.066758 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.9512 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.0025 % Double Excitation Contribution : 8.9975 % ||T1||/||T2|| : 3.1803 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 4 | 16 | | 0.903960 | | 3 1 | 2 4 | 17 | | -0.196074 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 3 5 5 3 | 23 27 | 1011 | -0.062486 | | 3 1 1 1 | 5 6 1 3 | 5 28 | 1031 | -0.065786 | | 3 1 1 1 | 5 6 2 3 | 10 28 | 1036 | -0.077328 | | 3 1 1 1 | 5 3 3 4 | 15 36 | 1345 | 0.094667 | | 4 1 2 1 | 1 3 1 4 | 26 36 | 1356 | -0.062546 | | 1 1 3 1 | 4 3 1 4 | 31 36 | 1361 | -0.123003 | | 4 2 1 1 | 1 1 1 5 | 1 21 | 2871 | -0.060774 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9495 Printed all single excitations greater than 0.190790 Printed all double excitations greater than 0.059992 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 6498 Converging for 3 roots. Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 3 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1423308411 3.8730192028 2 0.5152403787 14.0204039041 3 0.5590602418 15.2128030361 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -124.236067688285488 @@ 3 2 -123.863158150755723 @@ 3 3 -123.819338287610762 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.8730 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.5287 % Double Excitation Contribution (+/-): 0.0598 % / 0.4115 % ||T1||/||T2|| : 14.5317 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 5 | 21 | | 0.956543 | | 3 1 | 2 5 | 22 | | -0.277142 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 3 3 4 | 15 36 | (-) 1345 | 0.020320 | | 3 1 1 1 | 1 3 4 4 | 16 36 | (-) 1346 | 0.026685 | | 3 1 1 1 | 2 3 4 4 | 17 36 | (-) 1347 | -0.019381 | | 4 2 1 1 | 1 1 1 5 | 1 21 | (-) 2871 | -0.014095 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9967 Printed all single excitations greater than 0.199528 Printed all double excitations greater than 0.013731 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.0204 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1645 % Double Excitation Contribution (+/-): 0.0930 % / 0.7425 % ||T1||/||T2|| : 10.8947 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 5 | 21 | | 0.268008 | | 3 1 | 2 5 | 22 | | 0.953389 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 3 4 4 | 16 36 | (-) 1346 | 0.020479 | | 3 1 1 1 | 2 3 4 4 | 17 36 | (-) 1347 | -0.020711 | | 3 1 1 1 | 4 5 1 4 | 4 38 | (-) 1410 | 0.034946 | | 3 1 1 1 | 5 5 1 4 | 5 38 | (-) 1411 | 0.033834 | | 3 1 1 1 | 1 5 2 4 | 6 38 | (-) 1412 | -0.026260 | | 4 1 2 1 | 2 3 1 4 | 27 36 | (-) 1357 | 0.019366 | | 1 1 3 1 | 5 3 1 4 | 32 36 | (-) 1362 | 0.032716 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9930 Printed all single excitations greater than 0.199163 Printed all double excitations greater than 0.018281 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.2128 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8674 % Double Excitation Contribution (+/-): 0.4985 % / 1.6341 % ||T1||/||T2|| : 6.7742 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 4 | 16 | | 0.945451 | | 3 1 | 2 4 | 17 | | -0.256330 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 6 1 3 | 5 28 | (-) 1031 | 0.035171 | | 3 1 1 1 | 5 6 2 3 | 10 28 | (-) 1036 | 0.035190 | | 3 1 1 1 | 4 3 1 4 | 4 36 | (+) 1334 | -0.031388 | | 4 1 2 1 | 1 3 1 4 | 26 36 | (-) 1356 | 0.035722 | | 4 2 1 1 | 1 1 1 5 | 1 21 | (-) 2871 | 0.030329 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9825 Printed all single excitations greater than 0.197856 Printed all double excitations greater than 0.029207 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 2764 Converging for 3 roots. Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 4 MULTIPLICITY 1 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4464148012 12.1475646713 2 0.4741719889 12.9028761720 3 0.5000299271 13.6065064615 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -123.931983728255332 @@ 4 2 -123.904226540496012 @@ 4 3 -123.878368602359842 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.1476 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 43.4478 % Double Excitation Contribution : 56.5522 % ||T1||/||T2|| : 0.8765 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 16 | | 0.441385 | | 3 2 | 1 1 | 11 | | 0.441385 | | 4 1 | 1 5 | 9 | | 0.148213 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 5 | 21 21 | 781 | 0.669625 | | 3 2 1 1 | 2 1 5 5 | 22 21 | 782 | -0.201000 | | 3 2 1 1 | 1 2 5 5 | 21 22 | 819 | -0.201000 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9700 Printed all single excitations greater than 0.131830 Printed all double excitations greater than 0.150402 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.9029 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.2205 % Double Excitation Contribution : 5.7795 % ||T1||/||T2|| : 4.0376 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 16 | | -0.666468 | | 3 2 | 1 1 | 11 | | 0.666468 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 3 3 4 | 6 36 | 2150 | -0.064230 | | 3 1 2 1 | 1 3 1 4 | 11 36 | 2155 | -0.064230 | | 3 1 2 1 | 1 8 1 5 | 11 52 | 2475 | 0.064230 | | 2 1 3 1 | 1 8 1 5 | 16 52 | 2480 | 0.064230 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9512 Printed all single excitations greater than 0.194134 Printed all double excitations greater than 0.048081 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.6065 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 50.4618 % Double Excitation Contribution : 49.5382 % ||T1||/||T2|| : 1.0093 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 16 | | 0.477581 | | 3 2 | 1 1 | 11 | | 0.477581 | | 4 1 | 1 5 | 9 | | -0.146274 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 5 | 21 21 | 781 | -0.621762 | | 3 2 1 1 | 2 1 5 5 | 22 21 | 782 | 0.183689 | | 3 2 1 1 | 1 2 5 5 | 21 22 | 819 | 0.183689 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9652 Printed all single excitations greater than 0.142073 Printed all double excitations greater than 0.140767 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 5508 Converging for 3 roots. Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 4 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4329836811 11.7820853031 2 0.4588631666 12.4863019268 3 0.4898491338 13.3294729834 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -123.945414848310435 @@ 4 2 -123.919535362785211 @@ 4 3 -123.888549395658956 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.7821 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 60.5998 % Double Excitation Contribution (+/-): 0.7234 % / 38.6768 % ||T1||/||T2|| : 1.2402 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 16 | | 0.534657 | | 3 2 | 1 1 | 11 | | -0.534657 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 5 | 21 21 | (-) 781 | 0.557491 | | 3 2 1 1 | 2 1 5 5 | 22 21 | (-) 782 | -0.172889 | | 3 2 1 1 | 1 2 5 5 | 21 22 | (-) 819 | -0.172889 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9707 Printed all single excitations greater than 0.155692 Printed all double excitations greater than 0.125539 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.4863 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2088 % Double Excitation Contribution (+/-): 0.4245 % / 1.3667 % ||T1||/||T2|| : 7.4046 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 16 | | 0.678133 | | 3 2 | 1 1 | 11 | | 0.678133 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 3 3 4 | 6 36 | (-) 2150 | 0.030932 | | 2 1 3 1 | 1 8 1 5 | 16 52 | (-) 2480 | 0.030932 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9600 Printed all single excitations greater than 0.198201 Printed all double excitations greater than 0.026767 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.3295 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 87.7008 % Double Excitation Contribution (+/-): 0.4507 % / 11.8486 % ||T1||/||T2|| : 2.6703 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 16 | | 0.642813 | | 3 2 | 1 1 | 11 | | -0.642813 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 5 | 21 21 | (-) 781 | -0.292017 | | 3 2 1 1 | 2 1 5 5 | 22 21 | (-) 782 | 0.089936 | | 3 2 1 1 | 1 2 5 5 | 21 22 | (-) 819 | 0.089936 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9633 Printed all single excitations greater than 0.187297 Printed all double excitations greater than 0.070141 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 65 Number of t2 amplitudes : 3837 Total number of amplitudes in ccsd : 3902 Iter. 1: Coupled cluster RSTAR energy : -124.3783985294107595 Iter. 1: Coupled cluster CC3 energy : -124.3850662346255831 Iter. 2: Coupled cluster CC3 energy : -124.3847107650763917 Iter. 3: Coupled cluster CC3 energy : -124.3851413742387280 Iter. 4: Coupled cluster CC3 energy : -124.3852144099570154 Iter. 5: Coupled cluster CC3 energy : -124.3852146500395861 Iter. 6: Coupled cluster CC3 energy : -124.3852139520235056 Iter. 7: Coupled cluster CC3 energy : -124.3852141431081577 Iter. 8: Coupled cluster CC3 energy : -124.3852141082270180 Iter. 9: Coupled cluster CC3 energy : -124.3852141151357955 CC3 energy converged to within 0.10D-07 is -124.385214115136 Final 2-norm of the CC vector function: 5.31856365D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -124.1055208980 Total RSTAR energy: -124.3783985294 Total CC3 energy: -124.3852141151 +--------------------------------------------+ ! Calculating singlet intermediates for CCLR ! +--------------------------------------------+ E-intermediates calculated Fock-intermediate calculated Gamma-intermediate calculated BF-intermediate calculated C-intermediate calculated D-intermediate calculated +--------------------------------------------+ ! Calculating triplet intermediates for CCLR ! +--------------------------------------------+ Triplet D and CD intermediate calculated ******************************************************************* * * *---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------* * * *---------- CALCULATION OF EXCITATION ENERGIES >---------* * * ******************************************************************* +--------------------------+ ! CC3 Excitation Energies ! +--------------------------+ -------------------------- Symmetry class Nr.: 1 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 3902 Converging for 3 roots. Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 1 MULTIPLICITY 1 CC3 excitation energies with Omega= 0.500030 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3890728218 10.5872100400 2 0.4271271002 11.6227196293 3 0.4879025227 13.2765030024 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -123.996141293323930 @@ 1 2 -123.958087014962601 @@ 1 3 -123.897311592429176 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.5872 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.1461 % Double Excitation Contribution : 5.8539 % ||T1||/||T2|| : 4.0103 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 45 | | 0.958879 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 5 5 | 45 45 | 1035 | -0.060464 | | 1 1 1 1 | 2 1 5 5 | 46 45 | 1080 | -0.130483 | | 1 1 1 1 | 3 1 5 5 | 47 45 | 1126 | 0.061416 | | 2 1 2 1 | 1 1 1 5 | 56 45 | 1585 | 0.059984 | | 2 1 2 1 | 2 1 1 5 | 57 45 | 1641 | -0.050073 | | 3 1 3 1 | 1 1 1 5 | 61 45 | 1875 | 0.059984 | | 3 1 3 1 | 2 1 1 5 | 62 45 | 1936 | -0.050073 | | 2 2 1 1 | 1 1 5 5 | 21 21 | 2376 | -0.055419 | | 3 3 1 1 | 1 1 5 5 | 21 21 | 3117 | -0.055419 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9809 Printed all single excitations greater than 0.194058 Printed all double excitations greater than 0.048390 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.6227 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 33.4281 % Double Excitation Contribution : 66.5719 % ||T1||/||T2|| : 0.7086 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 4 5 | 48 | | 0.195696 | | 2 2 | 1 1 | 56 | | -0.373315 | | 3 3 | 1 1 | 61 | | 0.373315 | +-----------------------------------------------------------------------------+ | 2 2 1 1 | 1 1 5 5 | 21 21 | 2376 | -0.483637 | | 2 2 1 1 | 2 1 5 5 | 22 21 | 2397 | 0.280709 | | 3 3 1 1 | 1 1 5 5 | 21 21 | 3117 | 0.483637 | | 3 3 1 1 | 2 1 5 5 | 22 21 | 3138 | -0.280709 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9708 Printed all single excitations greater than 0.115634 Printed all double excitations greater than 0.163183 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.2765 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 78.9169 % Double Excitation Contribution : 21.0831 % ||T1||/||T2|| : 1.9347 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 56 | | -0.605513 | | 3 3 | 1 1 | 61 | | 0.605513 | +-----------------------------------------------------------------------------+ | 2 2 1 1 | 1 1 5 5 | 21 21 | 2376 | 0.229099 | | 2 2 1 1 | 2 1 5 5 | 22 21 | 2397 | -0.129789 | | 3 3 1 1 | 1 1 5 5 | 21 21 | 3117 | -0.229099 | | 3 3 1 1 | 2 1 5 5 | 22 21 | 3138 | 0.129789 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9338 Printed all single excitations greater than 0.177670 Printed all double excitations greater than 0.091833 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= 0.487903 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.389127 10.588680 2 0.427241 11.625815 3 0.487945 13.277671 Converged root to diff. -0.000043 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 3 -123.897268673133226 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.5887 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.1493 % Double Excitation Contribution : 5.8507 % ||T1||/||T2|| : 4.0115 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 45 | | 0.958889 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 5 5 | 45 45 | 1035 | -0.060446 | | 1 1 1 1 | 2 1 5 5 | 46 45 | 1080 | -0.130474 | | 1 1 1 1 | 3 1 5 5 | 47 45 | 1126 | 0.061417 | | 2 1 2 1 | 1 1 1 5 | 56 45 | 1585 | 0.059945 | | 2 1 2 1 | 2 1 1 5 | 57 45 | 1641 | -0.050051 | | 3 1 3 1 | 1 1 1 5 | 61 45 | 1875 | 0.059945 | | 3 1 3 1 | 2 1 1 5 | 62 45 | 1936 | -0.050051 | | 2 2 1 1 | 1 1 5 5 | 21 21 | 2376 | -0.055405 | | 3 3 1 1 | 1 1 5 5 | 21 21 | 3117 | -0.055405 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9809 Printed all single excitations greater than 0.194061 Printed all double excitations greater than 0.048377 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.6258 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 33.4975 % Double Excitation Contribution : 66.5025 % ||T1||/||T2|| : 0.7097 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 4 5 | 48 | | 0.195670 | | 2 2 | 1 1 | 56 | | -0.373758 | | 3 3 | 1 1 | 61 | | 0.373758 | +-----------------------------------------------------------------------------+ | 2 2 1 1 | 1 1 5 5 | 21 21 | 2376 | -0.483347 | | 2 2 1 1 | 2 1 5 5 | 22 21 | 2397 | 0.280618 | | 3 3 1 1 | 1 1 5 5 | 21 21 | 3117 | 0.483347 | | 3 3 1 1 | 2 1 5 5 | 22 21 | 3138 | -0.280618 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9708 Printed all single excitations greater than 0.115754 Printed all double excitations greater than 0.163098 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.2777 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 78.8858 % Double Excitation Contribution : 21.1142 % ||T1||/||T2|| : 1.9329 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 56 | | -0.605387 | | 3 3 | 1 1 | 61 | | 0.605387 | +-----------------------------------------------------------------------------+ | 2 2 1 1 | 1 1 5 5 | 21 21 | 2376 | 0.229456 | | 2 2 1 1 | 2 1 5 5 | 22 21 | 2397 | -0.130043 | | 3 3 1 1 | 1 1 5 5 | 21 21 | 3117 | -0.229457 | | 3 3 1 1 | 2 1 5 5 | 22 21 | 3138 | 0.130043 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9339 Printed all single excitations greater than 0.177635 Printed all double excitations greater than 0.091900 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= 0.427241 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.389398 10.596063 2 0.427776 11.640381 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= 0.427776 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.389396 10.596011 2 0.427773 11.640290 Converged root to diff. 0.000003 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -123.957441312127955 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.5960 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.1740 % Double Excitation Contribution : 5.8260 % ||T1||/||T2|| : 4.0205 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 45 | | 0.958995 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 5 5 | 45 45 | 1035 | -0.060351 | | 1 1 1 1 | 2 1 5 5 | 46 45 | 1080 | -0.130439 | | 1 1 1 1 | 3 1 5 5 | 47 45 | 1126 | 0.061427 | | 2 1 2 1 | 1 1 1 5 | 56 45 | 1585 | 0.059571 | | 2 1 2 1 | 2 1 1 5 | 57 45 | 1641 | -0.049825 | | 3 1 3 1 | 1 1 1 5 | 61 45 | 1875 | 0.059571 | | 3 1 3 1 | 2 1 1 5 | 62 45 | 1936 | -0.049825 | | 2 2 1 1 | 1 1 5 5 | 21 21 | 2376 | -0.055254 | | 3 3 1 1 | 1 1 5 5 | 21 21 | 3117 | -0.055254 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9810 Printed all single excitations greater than 0.194087 Printed all double excitations greater than 0.048274 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.6403 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 33.8370 % Double Excitation Contribution : 66.1630 % ||T1||/||T2|| : 0.7151 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 4 5 | 48 | | 0.195496 | | 2 2 | 1 1 | 56 | | -0.375943 | | 3 3 | 1 1 | 61 | | 0.375943 | +-----------------------------------------------------------------------------+ | 2 2 1 1 | 1 1 5 5 | 21 21 | 2376 | -0.481961 | | 2 2 1 1 | 2 1 5 5 | 22 21 | 2397 | 0.280103 | | 3 3 1 1 | 1 1 5 5 | 21 21 | 3117 | 0.481961 | | 3 3 1 1 | 2 1 5 5 | 22 21 | 3138 | -0.280103 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9708 Printed all single excitations greater than 0.116339 Printed all double excitations greater than 0.162681 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.389396 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.389557 10.600397 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.389557 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.389557 10.600382 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 -123.995657231491705 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.6004 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.1885 % Double Excitation Contribution : 5.8115 % ||T1||/||T2|| : 4.0258 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 45 | | 0.959058 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 5 5 | 45 45 | 1035 | -0.060304 | | 1 1 1 1 | 2 1 5 5 | 46 45 | 1080 | -0.130413 | | 1 1 1 1 | 3 1 5 5 | 47 45 | 1126 | 0.061445 | | 2 1 2 1 | 1 1 1 5 | 56 45 | 1585 | 0.059371 | | 2 1 2 1 | 2 1 1 5 | 57 45 | 1641 | -0.049705 | | 3 1 3 1 | 1 1 1 5 | 61 45 | 1875 | 0.059371 | | 3 1 3 1 | 2 1 1 5 | 62 45 | 1936 | -0.049705 | | 2 2 1 1 | 1 1 5 5 | 21 21 | 2376 | -0.055136 | | 3 3 1 1 | 1 1 5 5 | 21 21 | 3117 | -0.055136 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9810 Printed all single excitations greater than 0.194102 Printed all double excitations greater than 0.048214 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 7739 Converging for 3 roots. Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 1 MULTIPLICITY 3 CC3 excitation energies with Omega= 0.458865 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3473907053 9.4529819517 2 0.4423091415 12.0358439890 3 0.4593871851 12.5005611947 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -124.037823409879351 @@ 1 2 -123.942904973634498 @@ 1 3 -123.925826930044465 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.4530 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8669 % Double Excitation Contribution (+/-): 0.2071 % / 0.9260 % ||T1||/||T2|| : 9.3409 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 45 | | 0.974492 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 5 5 | 46 45 | (-) 1080 | -0.043471 | | 1 1 1 1 | 3 1 5 5 | 47 45 | (-) 1126 | 0.031501 | | 2 1 2 1 | 1 1 1 5 | 56 45 | (-) 1585 | 0.027188 | | 2 1 2 1 | 2 1 1 5 | 57 45 | (-) 1641 | -0.023111 | | 3 1 3 1 | 1 1 1 5 | 61 45 | (-) 1875 | 0.027188 | | 3 1 3 1 | 2 1 1 5 | 62 45 | (-) 1936 | -0.023111 | | 1 2 2 1 | 1 1 1 5 | 26 21 | (-) 2491 | -0.023566 | | 1 3 3 1 | 1 1 1 5 | 28 21 | (-) 3285 | -0.023566 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9778 Printed all single excitations greater than 0.198864 Printed all double excitations greater than 0.021290 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.0358 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.6314 % Double Excitation Contribution (+/-): 1.1007 % / 1.2680 % ||T1||/||T2|| : 6.4201 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 56 | | 0.670279 | | 3 3 | 1 1 | 61 | | 0.670279 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 1 1 5 | 56 45 | (-) 1585 | -0.032732 | | 3 1 3 1 | 1 1 1 5 | 61 45 | (-) 1875 | -0.032732 | | 3 2 3 2 | 1 1 1 1 | 61 56 | (+) 1886 | -0.065792 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9513 Printed all single excitations greater than 0.197617 Printed all double excitations greater than 0.030781 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.5006 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.4217 % Double Excitation Contribution (+/-): 0.5748 % / 2.0036 % ||T1||/||T2|| : 6.1469 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 56 | | -0.674380 | | 3 3 | 1 1 | 61 | | 0.674380 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 61 56 | (-) 1886 | 0.077621 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9569 Printed all single excitations greater than 0.197405 Printed all double excitations greater than 0.032114 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= 0.459387 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.347389 9.452938 2 0.442311 12.035898 3 0.459389 12.500614 Converged root to diff. -0.000002 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 3 -123.925825001150955 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.4529 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8669 % Double Excitation Contribution (+/-): 0.2071 % / 0.9260 % ||T1||/||T2|| : 9.3409 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 45 | | 0.974493 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 5 5 | 46 45 | (-) 1080 | -0.043471 | | 1 1 1 1 | 3 1 5 5 | 47 45 | (-) 1126 | 0.031501 | | 2 1 2 1 | 1 1 1 5 | 56 45 | (-) 1585 | 0.027188 | | 2 1 2 1 | 2 1 1 5 | 57 45 | (-) 1641 | -0.023111 | | 3 1 3 1 | 1 1 1 5 | 61 45 | (-) 1875 | 0.027188 | | 3 1 3 1 | 2 1 1 5 | 62 45 | (-) 1936 | -0.023111 | | 1 2 2 1 | 1 1 1 5 | 26 21 | (-) 2491 | -0.023566 | | 1 3 3 1 | 1 1 1 5 | 28 21 | (-) 3285 | -0.023566 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9778 Printed all single excitations greater than 0.198864 Printed all double excitations greater than 0.021290 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.0359 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.6314 % Double Excitation Contribution (+/-): 1.1007 % / 1.2680 % ||T1||/||T2|| : 6.4201 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 56 | | 0.670279 | | 3 3 | 1 1 | 61 | | 0.670279 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 1 1 5 | 56 45 | (-) 1585 | -0.032732 | | 3 1 3 1 | 1 1 1 5 | 61 45 | (-) 1875 | -0.032732 | | 3 2 3 2 | 1 1 1 1 | 61 56 | (+) 1886 | -0.065792 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9513 Printed all single excitations greater than 0.197617 Printed all double excitations greater than 0.030781 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.5006 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.4217 % Double Excitation Contribution (+/-): 0.5748 % / 2.0036 % ||T1||/||T2|| : 6.1469 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 56 | | -0.674380 | | 3 3 | 1 1 | 61 | | 0.674380 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 61 56 | (-) 1886 | 0.077621 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9569 Printed all single excitations greater than 0.197405 Printed all double excitations greater than 0.032114 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= 0.442311 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.347441 9.454364 2 0.442316 12.036030 Converged root to diff. -0.000005 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -123.942898134996184 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.4544 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8669 % Double Excitation Contribution (+/-): 0.2071 % / 0.9260 % ||T1||/||T2|| : 9.3410 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 45 | | 0.974490 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 5 5 | 46 45 | (-) 1080 | -0.043471 | | 1 1 1 1 | 3 1 5 5 | 47 45 | (-) 1126 | 0.031501 | | 2 1 2 1 | 1 1 1 5 | 56 45 | (-) 1585 | 0.027187 | | 2 1 2 1 | 2 1 1 5 | 57 45 | (-) 1641 | -0.023110 | | 3 1 3 1 | 1 1 1 5 | 61 45 | (-) 1875 | 0.027187 | | 3 1 3 1 | 2 1 1 5 | 62 45 | (-) 1936 | -0.023110 | | 1 2 2 1 | 1 1 1 5 | 26 21 | (-) 2491 | -0.023566 | | 1 3 3 1 | 1 1 1 5 | 28 21 | (-) 3285 | -0.023566 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9778 Printed all single excitations greater than 0.198864 Printed all double excitations greater than 0.021289 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.0360 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.6361 % Double Excitation Contribution (+/-): 1.0975 % / 1.2664 % ||T1||/||T2|| : 6.4267 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 56 | | 0.670297 | | 3 3 | 1 1 | 61 | | 0.670297 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 1 1 5 | 56 45 | (-) 1585 | -0.032708 | | 3 1 3 1 | 1 1 1 5 | 61 45 | (-) 1875 | -0.032708 | | 3 2 3 2 | 1 1 1 1 | 61 56 | (+) 1886 | -0.065639 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9513 Printed all single excitations greater than 0.197622 Printed all double excitations greater than 0.030750 Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.347441 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.347835 9.465063 Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.347835 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.347834 9.465033 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 -124.037380527814491 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.4650 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8766 % Double Excitation Contribution (+/-): 0.2046 % / 0.9188 % ||T1||/||T2|| : 9.3817 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 45 | | 0.974501 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 5 5 | 46 45 | (-) 1080 | -0.043434 | | 1 1 1 1 | 3 1 5 5 | 47 45 | (-) 1126 | 0.031489 | | 2 1 2 1 | 1 1 1 5 | 56 45 | (-) 1585 | 0.026936 | | 2 1 2 1 | 2 1 1 5 | 57 45 | (-) 1641 | -0.022955 | | 3 1 3 1 | 1 1 1 5 | 61 45 | (-) 1875 | 0.026936 | | 3 1 3 1 | 2 1 1 5 | 62 45 | (-) 1936 | -0.022955 | | 1 2 2 1 | 1 1 1 5 | 26 21 | (-) 2491 | -0.023407 | | 1 3 3 1 | 1 1 1 5 | 28 21 | (-) 3285 | -0.023407 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9778 Printed all single excitations greater than 0.198873 Printed all double excitations greater than 0.021198 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 3268 Converging for 3 roots. Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 2 MULTIPLICITY 1 CC3 excitation energies with Omega= 0.586195 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2492876227 6.7834612791 2 0.5211963468 14.1824740406 3 0.5775733341 15.7165699029 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -124.135926492470333 @@ 2 2 -123.864017768374040 @@ 2 3 -123.807640781064066 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.7835 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.6411 % Double Excitation Contribution : 5.3589 % ||T1||/||T2|| : 4.2024 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 5 | 21 | | 0.952384 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 3 3 4 | 15 36 | 1345 | -0.099574 | | 2 1 1 1 | 1 3 4 4 | 16 36 | 1346 | -0.055979 | | 2 1 1 1 | 2 3 4 4 | 17 36 | 1347 | 0.096271 | | 2 1 1 1 | 3 3 4 4 | 18 36 | 1348 | -0.063089 | | 2 1 1 1 | 5 5 1 4 | 5 38 | 1411 | -0.061018 | | 1 1 2 1 | 1 3 1 4 | 26 36 | 1356 | 0.049520 | | 4 3 1 1 | 1 2 3 4 | 5 17 | 2795 | 0.063089 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9713 Printed all single excitations greater than 0.194567 Printed all double excitations greater than 0.046299 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.1825 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 86.8392 % Double Excitation Contribution : 13.1608 % ||T1||/||T2|| : 2.5687 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 2 5 | 22 | | 0.901756 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 3 4 4 | 16 36 | 1346 | -0.296134 | | 2 1 1 1 | 4 5 1 4 | 4 38 | 1410 | -0.092960 | | 1 1 2 1 | 1 3 1 4 | 26 36 | 1356 | 0.079326 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9570 Printed all single excitations greater than 0.186375 Printed all double excitations greater than 0.072556 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.7166 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 80.5584 % Double Excitation Contribution : 19.4416 % ||T1||/||T2|| : 2.0356 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 4 | 16 | | 0.843368 | | 2 1 | 2 4 | 17 | | -0.190858 | | 2 1 | 2 5 | 22 | | 0.184878 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 6 1 3 | 5 28 | 1031 | -0.099770 | | 2 1 1 1 | 5 6 2 3 | 10 28 | 1036 | -0.091005 | | 2 1 1 1 | 5 3 3 4 | 15 36 | 1345 | 0.106188 | | 1 1 2 1 | 1 3 1 4 | 26 36 | 1356 | -0.243632 | | 1 1 2 1 | 6 3 1 4 | 31 36 | 1361 | -0.129773 | | 3 1 2 3 | 1 3 1 1 | 11 30 | 3061 | -0.138170 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9522 Printed all single excitations greater than 0.179509 Printed all double excitations greater than 0.088185 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= 0.577573 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.249311 6.784085 2 0.521215 14.182978 3 0.577628 15.718048 Converged root to diff. -0.000054 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 3 -123.807586451613616 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.7841 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.6422 % Double Excitation Contribution : 5.3578 % ||T1||/||T2|| : 4.2029 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 5 | 21 | | 0.952384 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 3 3 4 | 15 36 | 1345 | -0.099571 | | 2 1 1 1 | 1 3 4 4 | 16 36 | 1346 | -0.055976 | | 2 1 1 1 | 2 3 4 4 | 17 36 | 1347 | 0.096276 | | 2 1 1 1 | 3 3 4 4 | 18 36 | 1348 | -0.063091 | | 2 1 1 1 | 5 5 1 4 | 5 38 | 1411 | -0.061019 | | 1 1 2 1 | 1 3 1 4 | 26 36 | 1356 | 0.049478 | | 4 3 1 1 | 1 2 3 4 | 5 17 | 2795 | 0.063091 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9713 Printed all single excitations greater than 0.194568 Printed all double excitations greater than 0.046294 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.1830 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 86.8424 % Double Excitation Contribution : 13.1576 % ||T1||/||T2|| : 2.5691 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 2 5 | 22 | | 0.901789 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 3 4 4 | 16 36 | 1346 | -0.296158 | | 2 1 1 1 | 4 5 1 4 | 4 38 | 1410 | -0.092978 | | 1 1 2 1 | 1 3 1 4 | 26 36 | 1356 | 0.079175 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9570 Printed all single excitations greater than 0.186379 Printed all double excitations greater than 0.072547 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.7180 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 80.6141 % Double Excitation Contribution : 19.3859 % ||T1||/||T2|| : 2.0392 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 4 | 16 | | 0.843726 | | 2 1 | 2 4 | 17 | | -0.190875 | | 2 1 | 2 5 | 22 | | 0.184685 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 6 1 3 | 5 28 | 1031 | -0.099684 | | 2 1 1 1 | 5 6 2 3 | 10 28 | 1036 | -0.090897 | | 2 1 1 1 | 5 3 3 4 | 15 36 | 1345 | 0.106130 | | 1 1 2 1 | 1 3 1 4 | 26 36 | 1356 | -0.243152 | | 1 1 2 1 | 6 3 1 4 | 31 36 | 1361 | -0.129403 | | 3 1 2 3 | 1 3 1 1 | 11 30 | 3061 | -0.137912 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9522 Printed all single excitations greater than 0.179571 Printed all double excitations greater than 0.088059 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= 0.521215 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.249465 6.788281 2 0.521342 14.186435 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= 0.521342 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.249464 6.788272 2 0.521342 14.186429 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 -123.863872441969008 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.7883 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.6557 % Double Excitation Contribution : 5.3443 % ||T1||/||T2|| : 4.2085 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 5 | 21 | | 0.952414 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 3 3 4 | 15 36 | 1345 | -0.099442 | | 2 1 1 1 | 1 3 4 4 | 16 36 | 1346 | -0.055908 | | 2 1 1 1 | 2 3 4 4 | 17 36 | 1347 | 0.096231 | | 2 1 1 1 | 3 3 4 4 | 18 36 | 1348 | -0.063081 | | 2 1 1 1 | 5 5 1 4 | 5 38 | 1411 | -0.061020 | | 1 1 2 1 | 1 3 1 4 | 26 36 | 1356 | 0.049211 | | 4 3 1 1 | 1 2 3 4 | 5 17 | 2795 | 0.063081 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9713 Printed all single excitations greater than 0.194582 Printed all double excitations greater than 0.046235 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.1864 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 86.9043 % Double Excitation Contribution : 13.0957 % ||T1||/||T2|| : 2.5761 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 2 5 | 22 | | 0.902142 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 3 4 4 | 16 36 | 1346 | -0.295963 | | 2 1 1 1 | 4 5 1 4 | 4 38 | 1410 | -0.092767 | | 1 1 2 1 | 1 3 1 4 | 26 36 | 1356 | 0.077999 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9572 Printed all single excitations greater than 0.186445 Printed all double excitations greater than 0.072376 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.249464 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.250110 6.805834 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.250110 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.250109 6.805800 Converged root to diff. 0.000001 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 1 -124.135105546586473 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.8058 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.7117 % Double Excitation Contribution : 5.2883 % ||T1||/||T2|| : 4.2320 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 5 | 21 | | 0.952538 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 3 3 4 | 15 36 | 1345 | -0.098790 | | 2 1 1 1 | 1 3 4 4 | 16 36 | 1346 | -0.055762 | | 2 1 1 1 | 2 3 4 4 | 17 36 | 1347 | 0.096063 | | 2 1 1 1 | 3 3 4 4 | 18 36 | 1348 | -0.063078 | | 2 1 1 1 | 5 5 1 4 | 5 38 | 1411 | -0.060981 | | 1 1 2 1 | 1 3 1 4 | 26 36 | 1356 | 0.048087 | | 4 3 1 1 | 1 2 3 4 | 5 17 | 2795 | 0.063078 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9713 Printed all single excitations greater than 0.194640 Printed all double excitations greater than 0.045992 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 6498 Converging for 3 roots. Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 2 MULTIPLICITY 3 CC3 excitation energies with Omega= 0.559060 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1414588847 3.8492920617 2 0.5120789373 13.9343767090 3 0.5520182457 15.0211805756 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -124.243755230428562 @@ 2 2 -123.873135177823102 @@ 2 3 -123.833195869402346 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.8493 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4417 % Double Excitation Contribution (+/-): 0.0730 % / 0.4853 % ||T1||/||T2|| : 13.3458 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 5 | 21 | | 0.957879 | | 2 1 | 2 5 | 22 | | -0.271372 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 3 3 4 | 15 36 | (-) 1345 | 0.022826 | | 2 1 1 1 | 1 3 4 4 | 16 36 | (-) 1346 | 0.027655 | | 2 1 1 1 | 2 3 4 4 | 17 36 | (-) 1347 | -0.020476 | | 1 1 2 1 | 6 3 1 4 | 31 36 | (-) 1361 | -0.017172 | | 3 1 2 3 | 1 3 1 1 | 11 30 | (-) 3061 | -0.018330 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9967 Printed all single excitations greater than 0.199441 Printed all double excitations greater than 0.014944 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.9344 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8931 % Double Excitation Contribution (+/-): 0.1314 % / 0.9755 % ||T1||/||T2|| : 9.4522 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 5 | 21 | | 0.257754 | | 2 1 | 2 5 | 22 | | 0.957470 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 4 5 1 4 | 4 38 | (-) 1410 | 0.038064 | | 2 1 1 1 | 5 5 1 4 | 5 38 | (-) 1411 | 0.033947 | | 2 1 1 1 | 1 5 2 4 | 6 38 | (-) 1412 | -0.026935 | | 1 1 2 1 | 2 3 1 4 | 27 36 | (-) 1357 | 0.041974 | | 1 1 2 1 | 6 3 1 4 | 31 36 | (-) 1361 | -0.023614 | | 1 1 2 1 | 7 3 1 4 | 32 36 | (-) 1362 | 0.026812 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9948 Printed all single excitations greater than 0.198890 Printed all double excitations greater than 0.021042 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.0212 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.0433 % Double Excitation Contribution (+/-): 2.3464 % / 7.6103 % ||T1||/||T2|| : 3.0072 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 4 | 16 | | 0.909406 | | 2 1 | 2 4 | 17 | | -0.249944 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 6 3 1 4 | 31 36 | (+) 1361 | -0.120162 | | 1 1 2 1 | 6 3 1 4 | 31 36 | (-) 1361 | 0.132065 | | 3 1 2 3 | 1 3 1 1 | 11 30 | (-) 3061 | 0.177183 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9761 Printed all single excitations greater than 0.189782 Printed all double excitations greater than 0.063109 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= 0.552018 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.141469 3.849579 2 0.512090 13.934675 3 0.552086 15.023036 Converged root to diff. -0.000068 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 3 -123.833127678136492 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.8496 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4418 % Double Excitation Contribution (+/-): 0.0730 % / 0.4852 % ||T1||/||T2|| : 13.3474 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 5 | 21 | | 0.957875 | | 2 1 | 2 5 | 22 | | -0.271388 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 3 3 4 | 15 36 | (-) 1345 | 0.022826 | | 2 1 1 1 | 1 3 4 4 | 16 36 | (-) 1346 | 0.027656 | | 2 1 1 1 | 2 3 4 4 | 17 36 | (-) 1347 | -0.020476 | | 1 1 2 1 | 6 3 1 4 | 31 36 | (-) 1361 | -0.017160 | | 3 1 2 3 | 1 3 1 1 | 11 30 | (-) 3061 | -0.018318 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9967 Printed all single excitations greater than 0.199441 Printed all double excitations greater than 0.014942 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.9347 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8935 % Double Excitation Contribution (+/-): 0.1313 % / 0.9752 % ||T1||/||T2|| : 9.4540 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 5 | 21 | | 0.257805 | | 2 1 | 2 5 | 22 | | 0.957449 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 4 5 1 4 | 4 38 | (-) 1410 | 0.038068 | | 2 1 1 1 | 5 5 1 4 | 5 38 | (-) 1411 | 0.033948 | | 2 1 1 1 | 1 5 2 4 | 6 38 | (-) 1412 | -0.026935 | | 1 1 2 1 | 2 3 1 4 | 27 36 | (-) 1357 | 0.041973 | | 1 1 2 1 | 6 3 1 4 | 31 36 | (-) 1361 | -0.023553 | | 1 1 2 1 | 7 3 1 4 | 32 36 | (-) 1362 | 0.026796 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9948 Printed all single excitations greater than 0.198890 Printed all double excitations greater than 0.021038 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.0230 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.1673 % Double Excitation Contribution (+/-): 2.3174 % / 7.5152 % ||T1||/||T2|| : 3.0282 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 4 | 16 | | 0.910026 | | 2 1 | 2 4 | 17 | | -0.250135 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 6 3 1 4 | 31 36 | (+) 1361 | -0.119109 | | 1 1 2 1 | 6 3 1 4 | 31 36 | (-) 1361 | 0.131152 | | 3 1 2 3 | 1 3 1 1 | 11 30 | (-) 3061 | 0.175628 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9762 Printed all single excitations greater than 0.189913 Printed all double excitations greater than 0.062714 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= 0.512090 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.141534 3.851337 2 0.512192 13.937460 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= 0.512192 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.141534 3.851334 2 0.512192 13.937456 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 -123.873022020774172 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.8513 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4428 % Double Excitation Contribution (+/-): 0.0728 % / 0.4844 % ||T1||/||T2|| : 13.3598 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 5 | 21 | | 0.957849 | | 2 1 | 2 5 | 22 | | -0.271492 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 3 3 4 | 15 36 | (-) 1345 | 0.022813 | | 2 1 1 1 | 1 3 4 4 | 16 36 | (-) 1346 | 0.027645 | | 2 1 1 1 | 2 3 4 4 | 17 36 | (-) 1347 | -0.020469 | | 1 1 2 1 | 6 3 1 4 | 31 36 | (-) 1361 | -0.017114 | | 3 1 2 3 | 1 3 1 1 | 11 30 | (-) 3061 | -0.018281 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9968 Printed all single excitations greater than 0.199442 Printed all double excitations greater than 0.014929 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.9375 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8994 % Double Excitation Contribution (+/-): 0.1301 % / 0.9705 % ||T1||/||T2|| : 9.4793 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 5 | 21 | | 0.258069 | | 2 1 | 2 5 | 22 | | 0.957400 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 4 5 1 4 | 4 38 | (-) 1410 | 0.038032 | | 2 1 1 1 | 5 5 1 4 | 5 38 | (-) 1411 | 0.033943 | | 2 1 1 1 | 1 5 2 4 | 6 38 | (-) 1412 | -0.026930 | | 1 1 2 1 | 2 3 1 4 | 27 36 | (-) 1357 | 0.041797 | | 1 1 2 1 | 6 3 1 4 | 31 36 | (-) 1361 | -0.023387 | | 1 1 2 1 | 7 3 1 4 | 32 36 | (-) 1362 | 0.026661 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9948 Printed all single excitations greater than 0.198896 Printed all double excitations greater than 0.020982 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.141534 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.142052 3.865436 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.142052 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.142052 3.865423 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 -124.243162413408797 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.8654 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4534 % Double Excitation Contribution (+/-): 0.0712 % / 0.4754 % ||T1||/||T2|| : 13.4894 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 5 | 21 | | 0.957657 | | 2 1 | 2 5 | 22 | | -0.272297 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 3 3 4 | 15 36 | (-) 1345 | 0.022617 | | 2 1 1 1 | 1 3 4 4 | 16 36 | (-) 1346 | 0.027565 | | 2 1 1 1 | 2 3 4 4 | 17 36 | (-) 1347 | -0.020398 | | 1 1 2 1 | 6 3 1 4 | 31 36 | (-) 1361 | -0.016566 | | 3 1 2 3 | 1 3 1 1 | 11 30 | (-) 3061 | -0.017731 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9968 Printed all single excitations greater than 0.199453 Printed all double excitations greater than 0.014786 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 3268 Converging for 3 roots. Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 3 MULTIPLICITY 1 CC3 excitation energies with Omega= 0.586195 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2492876227 6.7834612791 2 0.5211963468 14.1824740406 3 0.5775733341 15.7165699029 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -124.135926492470333 @@ 3 2 -123.864017768374040 @@ 3 3 -123.807640781064066 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.7835 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.6411 % Double Excitation Contribution : 5.3589 % ||T1||/||T2|| : 4.2024 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 5 | 21 | | 0.952384 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 3 3 4 | 15 36 | 1345 | -0.099574 | | 3 1 1 1 | 1 3 4 4 | 16 36 | 1346 | -0.055979 | | 3 1 1 1 | 2 3 4 4 | 17 36 | 1347 | 0.096271 | | 3 1 1 1 | 3 3 4 4 | 18 36 | 1348 | 0.063089 | | 3 1 1 1 | 5 5 1 4 | 5 38 | 1411 | -0.061018 | | 1 1 3 1 | 4 3 1 4 | 31 36 | 1361 | 0.049520 | | 4 2 1 1 | 1 2 3 4 | 5 17 | 2795 | 0.063089 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9713 Printed all single excitations greater than 0.194567 Printed all double excitations greater than 0.046299 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.1825 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 86.8392 % Double Excitation Contribution : 13.1608 % ||T1||/||T2|| : 2.5687 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 2 5 | 22 | | 0.901756 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 3 4 4 | 16 36 | 1346 | -0.296134 | | 3 1 1 1 | 4 5 1 4 | 4 38 | 1410 | -0.092960 | | 1 1 3 1 | 4 3 1 4 | 31 36 | 1361 | 0.079326 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9570 Printed all single excitations greater than 0.186375 Printed all double excitations greater than 0.072556 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.7166 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 80.5584 % Double Excitation Contribution : 19.4416 % ||T1||/||T2|| : 2.0356 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 4 | 16 | | 0.843368 | | 3 1 | 2 4 | 17 | | -0.190858 | | 3 1 | 2 5 | 22 | | 0.184878 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 6 1 3 | 5 28 | 1031 | -0.091005 | | 3 1 1 1 | 5 6 2 3 | 10 28 | 1036 | -0.099770 | | 3 1 1 1 | 5 3 3 4 | 15 36 | 1345 | 0.106188 | | 4 1 2 1 | 1 3 1 4 | 26 36 | 1356 | -0.129773 | | 1 1 3 1 | 4 3 1 4 | 31 36 | 1361 | -0.243632 | | 4 2 1 1 | 1 1 1 5 | 1 21 | 2871 | -0.138170 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9522 Printed all single excitations greater than 0.179509 Printed all double excitations greater than 0.088185 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= 0.577573 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.249311 6.784085 2 0.521215 14.182978 3 0.577628 15.718048 Converged root to diff. -0.000054 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 3 -123.807586451613616 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.7841 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.6422 % Double Excitation Contribution : 5.3578 % ||T1||/||T2|| : 4.2029 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 5 | 21 | | 0.952384 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 3 3 4 | 15 36 | 1345 | -0.099571 | | 3 1 1 1 | 1 3 4 4 | 16 36 | 1346 | -0.055976 | | 3 1 1 1 | 2 3 4 4 | 17 36 | 1347 | 0.096276 | | 3 1 1 1 | 3 3 4 4 | 18 36 | 1348 | 0.063091 | | 3 1 1 1 | 5 5 1 4 | 5 38 | 1411 | -0.061019 | | 1 1 3 1 | 4 3 1 4 | 31 36 | 1361 | 0.049478 | | 4 2 1 1 | 1 2 3 4 | 5 17 | 2795 | 0.063091 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9713 Printed all single excitations greater than 0.194568 Printed all double excitations greater than 0.046294 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.1830 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 86.8424 % Double Excitation Contribution : 13.1576 % ||T1||/||T2|| : 2.5691 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 2 5 | 22 | | 0.901789 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 3 4 4 | 16 36 | 1346 | -0.296158 | | 3 1 1 1 | 4 5 1 4 | 4 38 | 1410 | -0.092978 | | 1 1 3 1 | 4 3 1 4 | 31 36 | 1361 | 0.079175 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9570 Printed all single excitations greater than 0.186379 Printed all double excitations greater than 0.072547 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.7180 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 80.6141 % Double Excitation Contribution : 19.3859 % ||T1||/||T2|| : 2.0392 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 4 | 16 | | 0.843726 | | 3 1 | 2 4 | 17 | | -0.190875 | | 3 1 | 2 5 | 22 | | 0.184685 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 6 1 3 | 5 28 | 1031 | -0.090897 | | 3 1 1 1 | 5 6 2 3 | 10 28 | 1036 | -0.099684 | | 3 1 1 1 | 5 3 3 4 | 15 36 | 1345 | 0.106130 | | 4 1 2 1 | 1 3 1 4 | 26 36 | 1356 | -0.129403 | | 1 1 3 1 | 4 3 1 4 | 31 36 | 1361 | -0.243152 | | 4 2 1 1 | 1 1 1 5 | 1 21 | 2871 | -0.137912 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9522 Printed all single excitations greater than 0.179571 Printed all double excitations greater than 0.088059 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= 0.521215 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.249465 6.788281 2 0.521342 14.186435 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= 0.521342 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.249464 6.788272 2 0.521342 14.186429 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 -123.863872441969008 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.7883 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.6557 % Double Excitation Contribution : 5.3443 % ||T1||/||T2|| : 4.2085 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 5 | 21 | | 0.952414 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 3 3 4 | 15 36 | 1345 | -0.099442 | | 3 1 1 1 | 1 3 4 4 | 16 36 | 1346 | -0.055908 | | 3 1 1 1 | 2 3 4 4 | 17 36 | 1347 | 0.096231 | | 3 1 1 1 | 3 3 4 4 | 18 36 | 1348 | 0.063081 | | 3 1 1 1 | 5 5 1 4 | 5 38 | 1411 | -0.061020 | | 1 1 3 1 | 4 3 1 4 | 31 36 | 1361 | 0.049211 | | 4 2 1 1 | 1 2 3 4 | 5 17 | 2795 | 0.063081 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9713 Printed all single excitations greater than 0.194582 Printed all double excitations greater than 0.046235 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.1864 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 86.9043 % Double Excitation Contribution : 13.0957 % ||T1||/||T2|| : 2.5761 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 2 5 | 22 | | 0.902142 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 3 4 4 | 16 36 | 1346 | -0.295963 | | 3 1 1 1 | 4 5 1 4 | 4 38 | 1410 | -0.092767 | | 1 1 3 1 | 4 3 1 4 | 31 36 | 1361 | 0.077999 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9572 Printed all single excitations greater than 0.186445 Printed all double excitations greater than 0.072376 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.249464 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.250110 6.805834 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.250110 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.250109 6.805800 Converged root to diff. 0.000001 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 1 -124.135105546586473 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.8058 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.7117 % Double Excitation Contribution : 5.2883 % ||T1||/||T2|| : 4.2320 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 5 | 21 | | 0.952538 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 3 3 4 | 15 36 | 1345 | -0.098790 | | 3 1 1 1 | 1 3 4 4 | 16 36 | 1346 | -0.055762 | | 3 1 1 1 | 2 3 4 4 | 17 36 | 1347 | 0.096063 | | 3 1 1 1 | 3 3 4 4 | 18 36 | 1348 | 0.063078 | | 3 1 1 1 | 5 5 1 4 | 5 38 | 1411 | -0.060981 | | 1 1 3 1 | 4 3 1 4 | 31 36 | 1361 | 0.048087 | | 4 2 1 1 | 1 2 3 4 | 5 17 | 2795 | 0.063078 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9713 Printed all single excitations greater than 0.194640 Printed all double excitations greater than 0.045992 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 6498 Converging for 3 roots. Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 3 MULTIPLICITY 3 CC3 excitation energies with Omega= 0.559060 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1414588847 3.8492920617 2 0.5120789373 13.9343767090 3 0.5520182457 15.0211805756 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -124.243755230428548 @@ 3 2 -123.873135177823102 @@ 3 3 -123.833195869402346 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.8493 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4417 % Double Excitation Contribution (+/-): 0.0730 % / 0.4853 % ||T1||/||T2|| : 13.3458 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 5 | 21 | | 0.957879 | | 3 1 | 2 5 | 22 | | -0.271372 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 3 3 4 | 15 36 | (-) 1345 | 0.022826 | | 3 1 1 1 | 1 3 4 4 | 16 36 | (-) 1346 | 0.027655 | | 3 1 1 1 | 2 3 4 4 | 17 36 | (-) 1347 | -0.020476 | | 4 1 2 1 | 1 3 1 4 | 26 36 | (-) 1356 | -0.017172 | | 4 2 1 1 | 1 1 1 5 | 1 21 | (-) 2871 | -0.018330 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9967 Printed all single excitations greater than 0.199441 Printed all double excitations greater than 0.014944 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.9344 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8931 % Double Excitation Contribution (+/-): 0.1314 % / 0.9755 % ||T1||/||T2|| : 9.4522 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 5 | 21 | | 0.257754 | | 3 1 | 2 5 | 22 | | 0.957470 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 4 5 1 4 | 4 38 | (-) 1410 | 0.038064 | | 3 1 1 1 | 5 5 1 4 | 5 38 | (-) 1411 | 0.033947 | | 3 1 1 1 | 1 5 2 4 | 6 38 | (-) 1412 | -0.026935 | | 4 1 2 1 | 1 3 1 4 | 26 36 | (-) 1356 | -0.023614 | | 4 1 2 1 | 2 3 1 4 | 27 36 | (-) 1357 | 0.026812 | | 1 1 3 1 | 5 3 1 4 | 32 36 | (-) 1362 | 0.041974 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9948 Printed all single excitations greater than 0.198890 Printed all double excitations greater than 0.021042 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.0212 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.0433 % Double Excitation Contribution (+/-): 2.3464 % / 7.6103 % ||T1||/||T2|| : 3.0072 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 4 | 16 | | 0.909406 | | 3 1 | 2 4 | 17 | | -0.249944 | +-----------------------------------------------------------------------------+ | 4 1 2 1 | 1 3 1 4 | 26 36 | (-) 1356 | 0.132065 | | 4 2 1 1 | 1 1 1 5 | 1 21 | (+) 2871 | 0.120162 | | 4 2 1 1 | 1 1 1 5 | 1 21 | (-) 2871 | 0.177183 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9761 Printed all single excitations greater than 0.189782 Printed all double excitations greater than 0.063109 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= 0.552018 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.141469 3.849579 2 0.512090 13.934675 3 0.552086 15.023036 Converged root to diff. -0.000068 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 3 -123.833127678136492 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.8496 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4418 % Double Excitation Contribution (+/-): 0.0730 % / 0.4852 % ||T1||/||T2|| : 13.3474 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 5 | 21 | | 0.957875 | | 3 1 | 2 5 | 22 | | -0.271388 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 3 3 4 | 15 36 | (-) 1345 | 0.022826 | | 3 1 1 1 | 1 3 4 4 | 16 36 | (-) 1346 | 0.027656 | | 3 1 1 1 | 2 3 4 4 | 17 36 | (-) 1347 | -0.020476 | | 4 1 2 1 | 1 3 1 4 | 26 36 | (-) 1356 | -0.017160 | | 4 2 1 1 | 1 1 1 5 | 1 21 | (-) 2871 | -0.018318 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9967 Printed all single excitations greater than 0.199441 Printed all double excitations greater than 0.014942 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.9347 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8935 % Double Excitation Contribution (+/-): 0.1313 % / 0.9752 % ||T1||/||T2|| : 9.4540 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 5 | 21 | | 0.257805 | | 3 1 | 2 5 | 22 | | 0.957449 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 4 5 1 4 | 4 38 | (-) 1410 | 0.038068 | | 3 1 1 1 | 5 5 1 4 | 5 38 | (-) 1411 | 0.033948 | | 3 1 1 1 | 1 5 2 4 | 6 38 | (-) 1412 | -0.026935 | | 4 1 2 1 | 1 3 1 4 | 26 36 | (-) 1356 | -0.023553 | | 4 1 2 1 | 2 3 1 4 | 27 36 | (-) 1357 | 0.026796 | | 1 1 3 1 | 5 3 1 4 | 32 36 | (-) 1362 | 0.041973 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9948 Printed all single excitations greater than 0.198890 Printed all double excitations greater than 0.021038 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.0230 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.1673 % Double Excitation Contribution (+/-): 2.3174 % / 7.5152 % ||T1||/||T2|| : 3.0282 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 4 | 16 | | 0.910026 | | 3 1 | 2 4 | 17 | | -0.250135 | +-----------------------------------------------------------------------------+ | 4 1 2 1 | 1 3 1 4 | 26 36 | (-) 1356 | 0.131152 | | 4 2 1 1 | 1 1 1 5 | 1 21 | (+) 2871 | 0.119109 | | 4 2 1 1 | 1 1 1 5 | 1 21 | (-) 2871 | 0.175628 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9762 Printed all single excitations greater than 0.189913 Printed all double excitations greater than 0.062714 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= 0.512090 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.141534 3.851337 2 0.512192 13.937460 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= 0.512192 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.141534 3.851334 2 0.512192 13.937456 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 -123.873022020774158 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.8513 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4428 % Double Excitation Contribution (+/-): 0.0728 % / 0.4844 % ||T1||/||T2|| : 13.3598 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 5 | 21 | | 0.957849 | | 3 1 | 2 5 | 22 | | -0.271492 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 3 3 4 | 15 36 | (-) 1345 | 0.022813 | | 3 1 1 1 | 1 3 4 4 | 16 36 | (-) 1346 | 0.027645 | | 3 1 1 1 | 2 3 4 4 | 17 36 | (-) 1347 | -0.020469 | | 4 1 2 1 | 1 3 1 4 | 26 36 | (-) 1356 | -0.017114 | | 4 2 1 1 | 1 1 1 5 | 1 21 | (-) 2871 | -0.018281 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9968 Printed all single excitations greater than 0.199442 Printed all double excitations greater than 0.014929 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.9375 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8994 % Double Excitation Contribution (+/-): 0.1301 % / 0.9705 % ||T1||/||T2|| : 9.4793 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 5 | 21 | | 0.258069 | | 3 1 | 2 5 | 22 | | 0.957400 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 4 5 1 4 | 4 38 | (-) 1410 | 0.038032 | | 3 1 1 1 | 5 5 1 4 | 5 38 | (-) 1411 | 0.033943 | | 3 1 1 1 | 1 5 2 4 | 6 38 | (-) 1412 | -0.026930 | | 4 1 2 1 | 1 3 1 4 | 26 36 | (-) 1356 | -0.023387 | | 4 1 2 1 | 2 3 1 4 | 27 36 | (-) 1357 | 0.026661 | | 1 1 3 1 | 5 3 1 4 | 32 36 | (-) 1362 | 0.041797 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9948 Printed all single excitations greater than 0.198896 Printed all double excitations greater than 0.020982 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.141534 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.142052 3.865436 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.142052 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.142052 3.865423 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 -124.243162413408797 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.8654 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4534 % Double Excitation Contribution (+/-): 0.0712 % / 0.4754 % ||T1||/||T2|| : 13.4894 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 5 | 21 | | 0.957657 | | 3 1 | 2 5 | 22 | | -0.272297 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 3 3 4 | 15 36 | (-) 1345 | 0.022617 | | 3 1 1 1 | 1 3 4 4 | 16 36 | (-) 1346 | 0.027565 | | 3 1 1 1 | 2 3 4 4 | 17 36 | (-) 1347 | -0.020398 | | 4 1 2 1 | 1 3 1 4 | 26 36 | (-) 1356 | -0.016566 | | 4 2 1 1 | 1 1 1 5 | 1 21 | (-) 2871 | -0.017731 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9968 Printed all single excitations greater than 0.199453 Printed all double excitations greater than 0.014786 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 2764 Converging for 3 roots. Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 4 MULTIPLICITY 1 CC3 excitation energies with Omega= 0.500030 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4271284532 11.6227564469 2 0.4730402020 12.8720786832 3 0.4879030993 13.2765186923 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -123.958085661942164 @@ 4 2 -123.912173913143505 @@ 4 3 -123.897311015834802 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.6228 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 22.6707 % Double Excitation Contribution : 77.3293 % ||T1||/||T2|| : 0.5415 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 16 | | 0.307435 | | 3 2 | 1 1 | 11 | | 0.307435 | | 4 1 | 1 5 | 9 | | 0.161156 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 5 | 21 21 | 781 | 0.796554 | | 3 2 1 1 | 2 1 5 5 | 22 21 | 782 | -0.231163 | | 3 2 1 1 | 1 2 5 5 | 21 22 | 819 | -0.231163 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9779 Printed all single excitations greater than 0.095227 Printed all double excitations greater than 0.175874 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.8721 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.5925 % Double Excitation Contribution : 8.4075 % ||T1||/||T2|| : 3.3006 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 16 | | -0.655953 | | 3 2 | 1 1 | 11 | | 0.655953 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 3 3 4 | 6 36 | 2150 | -0.086356 | | 3 1 2 1 | 5 2 1 4 | 15 35 | 2139 | 0.060889 | | 3 1 2 1 | 1 3 1 4 | 11 36 | 2155 | -0.086356 | | 3 1 2 1 | 1 8 1 5 | 11 52 | 2475 | 0.086356 | | 2 1 3 1 | 5 7 1 5 | 20 51 | 2464 | -0.060889 | | 2 1 3 1 | 1 8 1 5 | 16 52 | 2480 | 0.086356 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9475 Printed all single excitations greater than 0.191408 Printed all double excitations greater than 0.057991 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.2765 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 70.4518 % Double Excitation Contribution : 29.5482 % ||T1||/||T2|| : 1.5441 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 16 | | 0.572116 | | 3 2 | 1 1 | 11 | | 0.572116 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 5 | 21 21 | 781 | -0.432939 | | 3 2 1 1 | 2 1 5 5 | 22 21 | 782 | 0.122634 | | 3 2 1 1 | 1 2 5 5 | 21 22 | 819 | 0.122634 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9339 Printed all single excitations greater than 0.167871 Printed all double excitations greater than 0.108717 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= 0.487903 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.427240 11.625783 2 0.473059 12.872578 3 0.487944 13.277623 Converged root to diff. -0.000041 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -123.897270451198182 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.6258 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 22.7255 % Double Excitation Contribution : 77.2745 % ||T1||/||T2|| : 0.5423 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 16 | | 0.307852 | | 3 2 | 1 1 | 11 | | 0.307852 | | 4 1 | 1 5 | 9 | | 0.161163 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 5 | 21 21 | 781 | 0.796231 | | 3 2 1 1 | 2 1 5 5 | 22 21 | 782 | -0.231133 | | 3 2 1 1 | 1 2 5 5 | 21 22 | 819 | -0.231133 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9779 Printed all single excitations greater than 0.095342 Printed all double excitations greater than 0.175812 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.8726 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.6079 % Double Excitation Contribution : 8.3921 % ||T1||/||T2|| : 3.3039 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 16 | | -0.656011 | | 3 2 | 1 1 | 11 | | 0.656011 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 3 3 4 | 6 36 | 2150 | -0.086218 | | 3 1 2 1 | 5 2 1 4 | 15 35 | 2139 | 0.060828 | | 3 1 2 1 | 1 3 1 4 | 11 36 | 2155 | -0.086218 | | 3 1 2 1 | 1 8 1 5 | 11 52 | 2475 | 0.086218 | | 2 1 3 1 | 5 7 1 5 | 20 51 | 2464 | -0.060828 | | 2 1 3 1 | 1 8 1 5 | 16 52 | 2480 | 0.086218 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9475 Printed all single excitations greater than 0.191424 Printed all double excitations greater than 0.057938 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.2776 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 70.4066 % Double Excitation Contribution : 29.5934 % ||T1||/||T2|| : 1.5424 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 16 | | 0.571924 | | 3 2 | 1 1 | 11 | | 0.571924 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 5 | 21 21 | 781 | -0.433547 | | 3 2 1 1 | 2 1 5 5 | 22 21 | 782 | 0.122855 | | 3 2 1 1 | 1 2 5 5 | 21 22 | 819 | 0.122855 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9340 Printed all single excitations greater than 0.167817 Printed all double excitations greater than 0.108800 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= 0.473059 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.427374 11.629436 2 0.473083 12.873238 Converged root to diff. -0.000024 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -123.912131291515664 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.6294 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 22.7913 % Double Excitation Contribution : 77.2087 % ||T1||/||T2|| : 0.5433 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 16 | | 0.308357 | | 3 2 | 1 1 | 11 | | 0.308357 | | 4 1 | 1 5 | 9 | | 0.161166 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 5 | 21 21 | 781 | 0.795860 | | 3 2 1 1 | 2 1 5 5 | 22 21 | 782 | -0.231083 | | 3 2 1 1 | 1 2 5 5 | 21 22 | 819 | -0.231083 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9779 Printed all single excitations greater than 0.095480 Printed all double excitations greater than 0.175737 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.8732 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.6272 % Double Excitation Contribution : 8.3728 % ||T1||/||T2|| : 3.3081 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 16 | | -0.656085 | | 3 2 | 1 1 | 11 | | 0.656085 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 3 3 4 | 6 36 | 2150 | -0.086054 | | 3 1 2 1 | 5 2 1 4 | 15 35 | 2139 | 0.060734 | | 3 1 2 1 | 1 3 1 4 | 11 36 | 2155 | -0.086054 | | 3 1 2 1 | 1 8 1 5 | 11 52 | 2475 | 0.086054 | | 2 1 3 1 | 5 7 1 5 | 20 51 | 2464 | -0.060734 | | 2 1 3 1 | 1 8 1 5 | 16 52 | 2480 | 0.086054 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9476 Printed all single excitations greater than 0.191444 Printed all double excitations greater than 0.057872 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.427374 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.427776 11.640375 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.427776 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.427773 11.640283 Converged root to diff. 0.000003 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -123.957441583159380 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.6403 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 22.9982 % Double Excitation Contribution : 77.0018 % ||T1||/||T2|| : 0.5465 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 16 | | 0.309937 | | 3 2 | 1 1 | 11 | | 0.309937 | | 4 1 | 1 5 | 9 | | 0.161171 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 5 | 21 21 | 781 | 0.794675 | | 3 2 1 1 | 2 1 5 5 | 22 21 | 782 | -0.230922 | | 3 2 1 1 | 1 2 5 5 | 21 22 | 819 | -0.230922 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9779 Printed all single excitations greater than 0.095913 Printed all double excitations greater than 0.175501 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 5508 Converging for 3 roots. Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 4 MULTIPLICITY 3 CC3 excitation energies with Omega= 0.489849 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4072809640 11.0826787924 2 0.4593590563 12.4997957715 3 0.4809670284 13.0877786027 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -123.977933151151888 @@ 4 2 -123.925855058828674 @@ 4 3 -123.904247086713752 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.0827 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 33.5468 % Double Excitation Contribution (+/-): 1.3771 % / 65.0761 % ||T1||/||T2|| : 0.7105 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 16 | | 0.397610 | | 3 2 | 1 1 | 11 | | -0.397610 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 5 | 21 21 | (-) 781 | 0.728232 | | 3 2 1 1 | 2 1 5 5 | 22 21 | (-) 782 | -0.220449 | | 3 2 1 1 | 1 2 5 5 | 21 22 | (-) 819 | -0.220449 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9714 Printed all single excitations greater than 0.115839 Printed all double excitations greater than 0.163038 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.4998 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.4092 % Double Excitation Contribution (+/-): 0.5768 % / 2.0139 % ||T1||/||T2|| : 6.1318 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 16 | | 0.674325 | | 3 2 | 1 1 | 11 | | 0.674325 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 3 3 4 | 6 36 | (-) 2150 | 0.042306 | | 3 1 2 1 | 1 3 1 4 | 11 36 | (-) 2155 | 0.035669 | | 3 1 2 1 | 1 8 1 5 | 11 52 | (-) 2475 | 0.035669 | | 2 1 3 1 | 1 8 1 5 | 16 52 | (-) 2480 | 0.042306 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9568 Printed all single excitations greater than 0.197392 Printed all double excitations greater than 0.032192 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.0878 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.5378 % Double Excitation Contribution (+/-): 0.6153 % / 5.8468 % ||T1||/||T2|| : 3.8046 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 16 | | 0.662756 | | 3 2 | 1 1 | 11 | | -0.662756 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 5 | 21 21 | (-) 781 | -0.166935 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9520 Printed all single excitations greater than 0.193430 Printed all double excitations greater than 0.050842 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= 0.480967 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.407378 11.085323 2 0.459368 12.500035 3 0.480992 13.088449 Converged root to diff. -0.000025 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -123.904222436164545 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.0853 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 33.6067 % Double Excitation Contribution (+/-): 1.3754 % / 65.0179 % ||T1||/||T2|| : 0.7115 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 16 | | 0.397964 | | 3 2 | 1 1 | 11 | | -0.397964 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 5 | 21 21 | (-) 781 | 0.727894 | | 3 2 1 1 | 2 1 5 5 | 22 21 | (-) 782 | -0.220373 | | 3 2 1 1 | 1 2 5 5 | 21 22 | (-) 819 | -0.220373 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9714 Printed all single excitations greater than 0.115943 Printed all double excitations greater than 0.162964 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.5000 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.4122 % Double Excitation Contribution (+/-): 0.5763 % / 2.0115 % ||T1||/||T2|| : 6.1354 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 16 | | 0.674337 | | 3 2 | 1 1 | 11 | | 0.674337 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 3 3 4 | 6 36 | (-) 2150 | 0.042259 | | 3 1 2 1 | 1 3 1 4 | 11 36 | (-) 2155 | 0.035626 | | 3 1 2 1 | 1 8 1 5 | 11 52 | (-) 2475 | 0.035626 | | 2 1 3 1 | 1 8 1 5 | 16 52 | (-) 2480 | 0.042259 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9569 Printed all single excitations greater than 0.197395 Printed all double excitations greater than 0.032173 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.0884 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.5327 % Double Excitation Contribution (+/-): 0.6148 % / 5.8525 % ||T1||/||T2|| : 3.8029 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 16 | | 0.662738 | | 3 2 | 1 1 | 11 | | -0.662738 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 5 | 21 21 | (-) 781 | -0.167142 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9520 Printed all single excitations greater than 0.193425 Printed all double excitations greater than 0.050862 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= 0.459368 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.407610 11.091642 2 0.459380 12.500377 Converged root to diff. -0.000013 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -123.925833683122917 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.0916 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 33.7517 % Double Excitation Contribution (+/-): 1.3679 % / 64.8804 % ||T1||/||T2|| : 0.7138 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 16 | | 0.398821 | | 3 2 | 1 1 | 11 | | -0.398821 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 5 | 21 21 | (-) 781 | 0.727124 | | 3 2 1 1 | 2 1 5 5 | 22 21 | (-) 782 | -0.220212 | | 3 2 1 1 | 1 2 5 5 | 21 22 | (-) 819 | -0.220212 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9715 Printed all single excitations greater than 0.116192 Printed all double excitations greater than 0.162786 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.5004 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.4209 % Double Excitation Contribution (+/-): 0.5749 % / 2.0042 % ||T1||/||T2|| : 6.1460 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 16 | | 0.674373 | | 3 2 | 1 1 | 11 | | 0.674373 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 3 3 4 | 6 36 | (-) 2150 | 0.042124 | | 3 1 2 1 | 1 3 1 4 | 11 36 | (-) 2155 | 0.035493 | | 3 1 2 1 | 1 8 1 5 | 11 52 | (-) 2475 | 0.035493 | | 2 1 3 1 | 1 8 1 5 | 16 52 | (-) 2480 | 0.042124 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9569 Printed all single excitations greater than 0.197404 Printed all double excitations greater than 0.032119 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.407610 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.408153 11.106411 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.408153 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.408150 11.106319 Converged root to diff. 0.000003 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -123.977064392822086 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.1063 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 34.0961 % Double Excitation Contribution (+/-): 1.3533 % / 64.5506 % ||T1||/||T2|| : 0.7193 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 16 | | 0.400847 | | 3 2 | 1 1 | 11 | | -0.400847 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 5 | 21 21 | (-) 781 | 0.725250 | | 3 2 1 1 | 2 1 5 5 | 22 21 | (-) 782 | -0.219806 | | 3 2 1 1 | 1 2 5 5 | 21 22 | (-) 819 | -0.219806 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9716 Printed all single excitations greater than 0.116784 Printed all double excitations greater than 0.162362 ******************************************************************************* ******************************************************************************* * * * * * SUMMARY OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* Total SCF energy: -124.1055208980 Total MP2 energy: -124.3635023526 Total CC2 energy: -124.3680582890 +=============================================================================+ | sym. | Exci. | CC2 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.3934175 | 10.70544 | 86345.169 | 97.52 | | ^1A1 | 2 | 0.4698357 | 12.78488 | 103117.005 | 95.44 | | ^1A1 | 3 | 0.5261148 | 14.31631 | 115468.856 | 93.54 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.3478223 | 9.46473 | 76338.161 | 99.50 | | ^3A1 | 2 | 0.4387601 | 11.93927 | 96296.708 | 98.50 | | ^3A1 | 3 | 0.4552574 | 12.38819 | 99917.459 | 98.35 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.2521363 | 6.86098 | 55337.527 | 97.58 | | ^1B1 | 2 | 0.5351982 | 14.56348 | 117462.419 | 97.11 | | ^1B1 | 3 | 0.5783676 | 15.73818 | 126937.015 | 94.40 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.1347057 | 3.66553 | 29564.485 | 99.73 | | ^3B1 | 2 | 0.5099202 | 13.87563 | 111914.545 | 99.67 | | ^3B1 | 3 | 0.5514349 | 15.00531 | 121025.981 | 98.12 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.2521363 | 6.86098 | 55337.527 | 97.58 | | ^1B2 | 2 | 0.5351982 | 14.56348 | 117462.419 | 97.11 | | ^1B2 | 3 | 0.5783676 | 15.73818 | 126937.015 | 94.40 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.1347057 | 3.66553 | 29564.485 | 99.73 | | ^3B2 | 2 | 0.5099202 | 13.87563 | 111914.545 | 99.67 | | ^3B2 | 3 | 0.5514349 | 15.00531 | 121025.981 | 98.12 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.4692339 | 12.76850 | 102984.944 | 94.71 | | ^1A2 | 2 | 0.4698370 | 12.78491 | 103117.294 | 94.07 | | ^1A2 | 3 | 0.8201267 | 22.31678 | 179997.014 | 93.24 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.4552572 | 12.38818 | 99917.405 | 98.35 | | ^3A2 | 2 | 0.4676404 | 12.72514 | 102635.196 | 98.12 | | ^3A2 | 3 | 0.8199124 | 22.31095 | 179949.966 | 97.72 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -123.9746407462 2 ^1A1 -123.8982226378 3 ^1A1 -123.8419434631 1 ^3A1 -124.0202360331 2 ^3A1 -123.9292982002 3 ^3A1 -123.9128008429 1 ^1B1 -124.1159219614 2 ^1B1 -123.8328601242 3 ^1B1 -123.7896906858 1 ^3B1 -124.2333525815 2 ^3B1 -123.8581380997 3 ^3B1 -123.8166233400 1 ^1B2 -124.1159219614 2 ^1B2 -123.8328601242 3 ^1B2 -123.7896906858 1 ^3B2 -124.2333525815 2 ^3B2 -123.8581380997 3 ^3B2 -123.8166233400 1 ^1A2 -123.8988243519 2 ^1A2 -123.8982213237 3 ^1A2 -123.5479315395 1 ^3A2 -123.9128010896 2 ^3A2 -123.9004179221 3 ^3A2 -123.5481459067 Total SCF energy: -124.1055208980 Total RSTAR energy: -124.3680582890 Total CCSD energy: -124.3783985294 +=============================================================================+ | sym. | Exci. | CCSD Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.3962365 | 10.78214 | 86963.851 | 95.17 | | ^1A1 | 2 | 0.4464148 | 12.14756 | 97976.720 | 56.38 | | ^1A1 | 3 | 0.5000298 | 13.60650 | 109743.856 | 63.00 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.3540751 | 9.63487 | 77710.507 | 99.08 | | ^3A1 | 2 | 0.4405065 | 11.98679 | 96680.000 | 98.33 | | ^3A1 | 3 | 0.4588646 | 12.48634 | 100709.141 | 98.21 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.2523619 | 6.86712 | 55387.043 | 95.21 | | ^1B1 | 2 | 0.5245808 | 14.27457 | 115132.180 | 88.86 | | ^1B1 | 3 | 0.5861953 | 15.95118 | 128654.986 | 91.00 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.1423308 | 3.87302 | 31238.009 | 99.53 | | ^3B1 | 2 | 0.5152404 | 14.02040 | 113082.191 | 99.16 | | ^3B1 | 3 | 0.5590602 | 15.21280 | 122699.539 | 97.87 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.2523619 | 6.86712 | 55387.043 | 95.21 | | ^1B2 | 2 | 0.5245808 | 14.27457 | 115132.180 | 88.86 | | ^1B2 | 3 | 0.5861953 | 15.95118 | 128654.986 | 91.00 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.1423308 | 3.87302 | 31238.009 | 99.53 | | ^3B2 | 2 | 0.5152404 | 14.02040 | 113082.191 | 99.16 | | ^3B2 | 3 | 0.5590602 | 15.21280 | 122699.539 | 97.87 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.4464148 | 12.14756 | 97976.723 | 43.45 | | ^1A2 | 2 | 0.4741720 | 12.90288 | 104068.722 | 94.22 | | ^1A2 | 3 | 0.5000299 | 13.60651 | 109743.883 | 50.46 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.4329837 | 11.78209 | 95028.933 | 60.60 | | ^3A2 | 2 | 0.4588632 | 12.48630 | 100708.823 | 98.21 | | ^3A2 | 3 | 0.4898491 | 13.32947 | 107509.457 | 87.70 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -123.9821620658 2 ^1A1 -123.9319837429 3 ^1A1 -123.8783687253 1 ^3A1 -124.0243234026 2 ^3A1 -123.9378920335 3 ^3A1 -123.9195339152 1 ^1B1 -124.1260365883 2 ^1B1 -123.8538177127 3 ^1B1 -123.7922032743 1 ^3B1 -124.2360676883 2 ^3B1 -123.8631581508 3 ^3B1 -123.8193382876 1 ^1B2 -124.1260365883 2 ^1B2 -123.8538177127 3 ^1B2 -123.7922032743 1 ^3B2 -124.2360676883 2 ^3B2 -123.8631581508 3 ^3B2 -123.8193382876 1 ^1A2 -123.9319837283 2 ^1A2 -123.9042265405 3 ^1A2 -123.8783686024 1 ^3A2 -123.9454148483 2 ^3A2 -123.9195353628 3 ^3A2 -123.8885493957 Total SCF energy: -124.1055208980 Total RSTAR energy: -124.3783985294 Total CC3 energy: -124.3852141151 +=============================================================================+ | sym. | Exci. | CC3 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.3895569 | 10.60038 | 85497.853 | 94.19 | | ^1A1 | 2 | 0.4277728 | 11.64029 | 93885.277 | 33.84 | | ^1A1 | 3 | 0.4879454 | 13.27767 | 107091.645 | 78.89 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.3478336 | 9.46503 | 76340.648 | 98.88 | | ^3A1 | 2 | 0.4423160 | 12.03603 | 97077.136 | 97.64 | | ^3A1 | 3 | 0.4593891 | 12.50061 | 100824.256 | 97.42 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.2501086 | 6.80580 | 54892.485 | 94.71 | | ^1B1 | 2 | 0.5213417 | 14.18643 | 114421.270 | 86.90 | | ^1B1 | 3 | 0.5776277 | 15.71805 | 126774.617 | 80.61 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.1420517 | 3.86542 | 31176.745 | 99.45 | | ^3B1 | 2 | 0.5121921 | 13.93746 | 112413.170 | 98.90 | | ^3B1 | 3 | 0.5520864 | 15.02304 | 121168.966 | 90.17 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.2501086 | 6.80580 | 54892.485 | 94.71 | | ^1B2 | 2 | 0.5213417 | 14.18643 | 114421.270 | 86.90 | | ^1B2 | 3 | 0.5776277 | 15.71805 | 126774.617 | 80.61 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.1420517 | 3.86542 | 31176.745 | 99.45 | | ^3B2 | 2 | 0.5121921 | 13.93746 | 112413.170 | 98.90 | | ^3B2 | 3 | 0.5520864 | 15.02304 | 121168.966 | 90.17 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.4277725 | 11.64028 | 93885.218 | 23.00 | | ^1A2 | 2 | 0.4730828 | 12.87324 | 103829.677 | 91.63 | | ^1A2 | 3 | 0.4879437 | 13.27762 | 107091.255 | 70.41 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.4081497 | 11.10632 | 89578.509 | 34.10 | | ^3A2 | 2 | 0.4593804 | 12.50038 | 100822.350 | 97.42 | | ^3A2 | 3 | 0.4809917 | 13.08845 | 105565.470 | 93.53 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -123.9956572315 2 ^1A1 -123.9574413121 3 ^1A1 -123.8972686731 1 ^3A1 -124.0373805278 2 ^3A1 -123.9428981350 3 ^3A1 -123.9258250012 1 ^1B1 -124.1351055466 2 ^1B1 -123.8638724420 3 ^1B1 -123.8075864516 1 ^3B1 -124.2431624134 2 ^3B1 -123.8730220208 3 ^3B1 -123.8331276781 1 ^1B2 -124.1351055466 2 ^1B2 -123.8638724420 3 ^1B2 -123.8075864516 1 ^3B2 -124.2431624134 2 ^3B2 -123.8730220208 3 ^3B2 -123.8331276781 1 ^1A2 -123.9574415832 2 ^1A2 -123.9121312915 3 ^1A2 -123.8972704512 1 ^3A2 -123.9770643928 2 ^3A2 -123.9258336831 3 ^3A2 -123.9042224362 1 a.u. = 27.21138 eV. 1 a.u. = 219474.62934 cm-1. ******************************************************************************* ******************************************************************************* * * * * * END OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* CPU and wall time for CC : 1392.552 184.003 Date and time (Linux) : Wed Oct 9 15:35:30 2019 Host name : nazare063.cluster .-------------------------------------. | End of Coupled Cluster Section (CC) | `-------------------------------------' Total CPU time used in DALTON: 23 minutes 13 seconds Total wall time used in DALTON: 3 minutes 4 seconds Date and time (Linux) : Wed Oct 9 15:35:30 2019 Host name : nazare063.cluster