************************************************************************ *************** 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 15:38:22 2019 Host name : nazare076.cluster * Work memory size : 6400000000 = 47.684 gigabytes. * Directories for basis set searches: 1) /home/CEISAM/jacquemin-d/TITOU/BF/DZ-FC 2) /home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis Compilation information ----------------------- Who compiled | blondel-a Host | jaws.cluster System | Linux-3.10.0-862.9.1.el7.x86_64 CMake generator | Unix Makefiles Processor | x86_64 64-bit integers | ON MPI | OFF Fortran compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/ifort Fortran compiler version | ifort (IFORT) 18.0.3 20180410 C compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/icc C compiler version | icc (ICC) 18.0.3 20180410 C++ compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/icpc C++ compiler version | icpc (ICC) 18.0.3 20180410 Static linking | ON Last Git revision | 9303ffee678b31bc7478a34c517e03bc6fdd0083 Git branch | master Configuration time | 2018-07-26 15:11:23.544354 Content of the .dal input file ---------------------------------- **DALTON INPUT .RUN WAVE FUNCTIONS **INTEGRALS .DIPLEN .DEROVL .DERHAM **WAVE FUNCTIONS .CC *CC INP .CC2 .CCSD .CC3 .FREEZE 2 0 *CCEXCI .NCCEXCI 3 3 3 3 3 3 3 3 **END OF DALTON INPUT Content of the .mol file ---------------------------- BASIS cc-pVDZ CO/Scan Dalton Run w/o symmetry AtomTypes=2 Charge=0 Cartesian Charge=5.0 Atoms=1 B 0.0000000 0.0000000000 0.000 Charge=9.0 Atoms=1 F 0.00000000 0.0000000000 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: 0.06 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 15:38:22 2019 Host name : nazare076.cluster Title lines from ".mol" input file: CO/Scan Dalton Run w/o symmetry Print level on unit LUPRI = 2 is 0 Print level on unit LUW4 = 2 is 5 @ (Integral direct) CC calculation. @ This is a combination run starting with @ a restricted, closed shell Hartree-Fock calculation Initial molecular orbitals are obtained according to ".MOSTART EWMO " input option Wave function specification ============================ For the specification of the Coupled Cluster: see later. @ Wave function type --- CC --- @ Number of closed shell electrons 14 @ Number of electrons in active shells 0 @ Total charge of the molecule 0 @ Spin multiplicity and 2 M_S 1 0 @ Total number of symmetries 4 (point group: C2v) @ Reference state symmetry 1 (irrep name : A1 ) Orbital specifications ====================== @ Abelian symmetry species All | 1 2 3 4 @ | A1 B1 B2 A2 --- | --- --- --- --- @ Total number of orbitals 30 | 16 6 6 2 @ Number of basis functions 30 | 16 6 6 2 ** Automatic occupation of RHF orbitals ** -- Initial occupation of symmetries is determined from extended Huckel guess. -- Initial occupation of symmetries is : @ Occupied SCF orbitals 7 | 5 1 1 0 Maximum number of Fock iterations 0 Maximum number of DIIS iterations 60 Maximum number of QC-SCF iterations 60 Threshold for SCF convergence 1.00D-06 Changes of defaults for CC: --------------------------- -Iterative triple excitations included -Implicit frozen core calculation -Excitation energies calculated *********************************************** ***** DIIS acceleration of SCF iterations ***** *********************************************** C1-DIIS algorithm; max error vectors = 8 Automatic occupation of symmetries with 14 electrons. Iter Total energy Error norm Delta(E) SCF occupation ----------------------------------------------------------------------------- Calculating AOSUPINT (Precalculated AO two-electron integrals are transformed to P-supermatrix elements. Threshold for discarding integrals : 1.00D-12 ) @ 1 -123.932943690 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 : 0.032 0.008 .-----------------------------------. | --- Final results from SIRIUS --- | `-----------------------------------' @ Spin multiplicity: 1 @ Spatial symmetry: 1 ( irrep A1 in C2v ) @ Total charge of molecule: 0 @ Final HF energy: -124.105520897960 @ Nuclear repulsion: 19.565217391304 @ Electronic energy: -143.670738289264 @ Final gradient norm: 0.000000434025 Date and time (Linux) : Wed Oct 9 15:38:22 2019 Host name : nazare076.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 15:38:22 2019 Host name : nazare076.cluster NOTE: 1 informational messages have been issued. Check output, result, and error files for "INFO". .---------------------------------------. | End of Wave Function Section (SIRIUS) | `---------------------------------------' .------------------------------------------. | Starting in Coupled Cluster Section (CC) | `------------------------------------------' ******************************************************************************* ******************************************************************************* * * * * * START OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* I am freezing! Freezing HF-orbital 1 of symmetry 1 and with orbital energy -26.3939 Freezing HF-orbital 2 of symmetry 1 and with orbital energy -7.7085 In total frozen-core per symmetry-class: 2 0 0 0 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 43 Number of t2 amplitudes : 1894 Total number of amplitudes in ccsd : 1937 Iter. 1: Coupled cluster MP2 energy : -124.3572046533218298 Iter. 1: Coupled cluster CC2 energy : -124.3568941400876895 Iter. 2: Coupled cluster CC2 energy : -124.3604923539875102 Iter. 3: Coupled cluster CC2 energy : -124.3617427647289446 Iter. 4: Coupled cluster CC2 energy : -124.3617390792424828 Iter. 5: Coupled cluster CC2 energy : -124.3617326244229133 Iter. 6: Coupled cluster CC2 energy : -124.3617342978748184 Iter. 7: Coupled cluster CC2 energy : -124.3617345362460469 Iter. 8: Coupled cluster CC2 energy : -124.3617343778303024 Iter. 9: Coupled cluster CC2 energy : -124.3617343727284492 CC2 energy converged to within 0.10D-07 is -124.361734372728 Final 2-norm of the CC vector function: 8.14148239D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -124.1055208980 Total MP2 energy: -124.3572046533 Total CC2 energy: -124.3617343727 +--------------------------------------------+ ! Calculating singlet intermediates for CCLR ! +--------------------------------------------+ E-intermediates calculated Fock-intermediate calculated ******************************************************************* * * *---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------* * * *---------- CALCULATION OF EXCITATION ENERGIES >---------* * * ******************************************************************* +--------------------------+ ! CC2 Excitation Energies ! +--------------------------+ -------------------------- Symmetry class Nr.: 1 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1937 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 23 Start vector guessed from diagonal ... selected element no. 24 Start vector guessed from diagonal ... selected element no. 39 SYMMETRY CLASS NR. 1 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3934843586 10.7072540615 2 0.4700017531 12.7893982817 3 0.5262926268 14.3211508739 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -123.968250014165264 @@ 1 2 -123.891732619672922 @@ 1 3 -123.835441745958050 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.7073 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.5201 % Double Excitation Contribution : 2.4799 % ||T1||/||T2|| : 6.2709 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 23 | | 0.970608 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 3 3 | 23 23 | 276 | -0.040289 | | 1 1 1 1 | 2 1 3 3 | 24 23 | 299 | -0.091584 | | 2 1 2 1 | 1 1 1 3 | 34 23 | 584 | 0.035896 | | 3 1 3 1 | 1 1 1 3 | 39 23 | 764 | 0.035896 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9771 Printed all single excitations greater than 0.197505 Printed all double excitations greater than 0.031495 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.7894 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.4461 % Double Excitation Contribution : 4.5539 % ||T1||/||T2|| : 4.5781 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 34 | | -0.673297 | | 3 3 | 1 1 | 39 | | 0.673302 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 1 1 1 1 | 34 34 | 595 | 0.080566 | | 3 3 3 3 | 1 1 1 1 | 39 39 | 780 | -0.080566 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9590 Printed all single excitations greater than 0.195393 Printed all double excitations greater than 0.042680 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.3212 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.5469 % Double Excitation Contribution : 6.4531 % ||T1||/||T2|| : 3.8074 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 3 | 24 | | 0.226499 | | 2 2 | 1 1 | 34 | | 0.638702 | | 3 3 | 1 1 | 39 | | 0.638708 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 1 1 1 1 | 34 34 | 595 | -0.082059 | | 3 2 3 2 | 1 1 1 1 | 39 34 | 775 | -0.136153 | | 3 3 3 3 | 1 1 1 1 | 39 39 | 780 | -0.082053 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9483 Printed all single excitations greater than 0.193439 Printed all double excitations greater than 0.050806 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 3831 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 23 Start vector guessed from diagonal ... selected element no. 24 Start vector guessed from diagonal ... selected element no. 39 SYMMETRY CLASS NR. 1 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3478091713 9.4643689932 2 0.4389251261 11.9437602449 3 0.4554088343 12.3923047634 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -124.013925201384595 @@ 1 2 -123.922809246659966 @@ 1 3 -123.906325538405582 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.4644 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.5054 % Double Excitation Contribution (+/-): 0.1314 % / 0.3632 % ||T1||/||T2|| : 14.1832 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 23 | | 0.974789 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 3 3 | 24 23 | (-) 299 | -0.030084 | | 1 1 1 1 | 3 1 3 3 | 25 23 | (-) 323 | 0.018185 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9754 Printed all single excitations greater than 0.199505 Printed all double excitations greater than 0.014066 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.9438 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5049 % Double Excitation Contribution (+/-): 0.7630 % / 0.7320 % ||T1||/||T2|| : 8.1171 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 34 | | 0.675502 | | 3 3 | 1 1 | 39 | | 0.675516 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 39 34 | (+) 775 | -0.057770 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9571 Printed all single excitations greater than 0.198499 Printed all double excitations greater than 0.024454 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.3923 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3487 % Double Excitation Contribution (+/-): 0.4353 % / 1.2160 % ||T1||/||T2|| : 7.7173 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 34 | | -0.680638 | | 3 3 | 1 1 | 39 | | 0.680642 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 39 34 | (-) 775 | 0.066208 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9648 Printed all single excitations greater than 0.198342 Printed all double excitations greater than 0.025701 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1680 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 11 Start vector guessed from diagonal ... selected element no. 12 Start vector guessed from diagonal ... selected element no. 6 SYMMETRY CLASS NR. 2 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2525282710 6.8716438055 2 0.5355123283 14.5720317133 3 0.5789520943 15.7540878771 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -124.109206101747475 @@ 2 2 -123.826222044473440 @@ 2 3 -123.782782278429096 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.8716 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.5771 % Double Excitation Contribution : 2.4229 % ||T1||/||T2|| : 6.3461 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 11 | | 0.966146 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 6 1 2 | 5 17 | 453 | -0.052012 | | 2 1 1 1 | 1 6 2 2 | 6 17 | 454 | -0.041793 | | 2 1 1 1 | 2 6 2 2 | 7 17 | 455 | 0.054512 | | 2 1 1 1 | 3 6 2 2 | 8 17 | 456 | -0.045845 | | 1 1 2 1 | 6 7 1 2 | 21 18 | 497 | -0.046183 | | 3 3 2 1 | 5 3 1 2 | 11 8 | 1327 | 0.045845 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9732 Printed all single excitations greater than 0.197562 Printed all double excitations greater than 0.031131 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.5720 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.1113 % Double Excitation Contribution : 2.8887 % ||T1||/||T2|| : 5.7981 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 2 3 | 12 | | 0.949673 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 6 2 2 | 6 17 | 454 | -0.130260 | | 1 1 2 1 | 5 7 1 2 | 20 18 | 496 | -0.034358 | | 1 1 2 1 | 7 7 1 2 | 22 18 | 498 | 0.038387 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9599 Printed all single excitations greater than 0.197090 Printed all double excitations greater than 0.033992 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.7541 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.4078 % Double Excitation Contribution : 5.5922 % ||T1||/||T2|| : 4.1088 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 6 | | 0.921506 | | 2 1 | 2 3 | 12 | | 0.205503 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 9 1 1 | 5 9 | 229 | -0.070883 | | 2 1 1 1 | 2 10 1 1 | 2 10 | 254 | -0.091695 | | 1 1 2 1 | 10 9 1 1 | 25 9 | 249 | -0.103175 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9568 Printed all single excitations greater than 0.194327 Printed all double excitations greater than 0.047296 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 3332 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 11 Start vector guessed from diagonal ... selected element no. 12 Start vector guessed from diagonal ... selected element no. 6 SYMMETRY CLASS NR. 2 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1348049942 3.6682304916 2 0.5100469048 13.8790822908 3 0.5518182578 15.0157386270 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -124.226929378492088 @@ 2 2 -123.851687467957021 @@ 2 3 -123.809916114930957 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.6682 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.7357 % Double Excitation Contribution (+/-): 0.0561 % / 0.2083 % ||T1||/||T2|| : 19.4247 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 11 | | 0.957626 | | 2 1 | 2 3 | 12 | | -0.276806 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 6 2 2 | 6 17 | (-) 454 | 0.018613 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9970 Printed all single excitations greater than 0.199735 Printed all double excitations greater than 0.010283 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.8791 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.6731 % Double Excitation Contribution (+/-): 0.0694 % / 0.2575 % ||T1||/||T2|| : 17.4619 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 11 | | 0.269156 | | 2 1 | 2 3 | 12 | | 0.951188 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 6 2 2 | 6 17 | (-) 454 | 0.011903 | | 2 1 1 1 | 2 6 2 2 | 7 17 | (-) 455 | -0.011570 | | 1 1 2 1 | 2 6 1 2 | 17 17 | (-) 465 | 0.017213 | | 1 1 2 1 | 5 7 1 2 | 20 18 | (-) 496 | 0.014526 | | 1 1 2 1 | 6 7 1 2 | 21 18 | (-) 497 | 0.020238 | | 1 1 2 1 | 7 7 1 2 | 22 18 | (-) 498 | -0.012287 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9892 Printed all single excitations greater than 0.199673 Printed all double excitations greater than 0.011435 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.0157 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.1180 % Double Excitation Contribution (+/-): 0.5910 % / 1.2910 % ||T1||/||T2|| : 7.2205 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 6 | | 0.945435 | | 2 1 | 2 2 | 7 | | -0.243682 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 9 1 1 | 5 9 | (-) 229 | 0.031359 | | 2 1 1 1 | 2 10 1 1 | 2 10 | (+) 254 | -0.040976 | | 2 1 1 1 | 2 10 1 1 | 2 10 | (-) 254 | 0.045895 | | 1 1 2 1 | 10 9 1 1 | 25 9 | (-) 249 | 0.044138 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9798 Printed all single excitations greater than 0.198109 Printed all double excitations greater than 0.027437 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1680 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 11 Start vector guessed from diagonal ... selected element no. 12 Start vector guessed from diagonal ... selected element no. 6 SYMMETRY CLASS NR. 3 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2525282710 6.8716438055 2 0.5355123283 14.5720317133 3 0.5789520943 15.7540878771 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -124.109206101747475 @@ 3 2 -123.826222044473425 @@ 3 3 -123.782782278429096 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.8716 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.5771 % Double Excitation Contribution : 2.4229 % ||T1||/||T2|| : 6.3461 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 11 | | 0.966146 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 6 1 2 | 5 17 | 453 | -0.052012 | | 3 1 1 1 | 1 6 2 2 | 6 17 | 454 | -0.041793 | | 3 1 1 1 | 2 6 2 2 | 7 17 | 455 | 0.054512 | | 3 1 1 1 | 3 6 2 2 | 8 17 | 456 | 0.045845 | | 1 1 3 1 | 4 7 1 2 | 21 18 | 497 | -0.046183 | | 3 2 2 1 | 5 3 1 2 | 11 8 | 1327 | 0.045845 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9732 Printed all single excitations greater than 0.197562 Printed all double excitations greater than 0.031131 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.5720 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.1113 % Double Excitation Contribution : 2.8887 % ||T1||/||T2|| : 5.7981 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 2 3 | 12 | | 0.949673 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 6 2 2 | 6 17 | 454 | -0.130260 | | 1 1 3 1 | 3 7 1 2 | 20 18 | 496 | -0.034358 | | 1 1 3 1 | 5 7 1 2 | 22 18 | 498 | 0.038387 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9599 Printed all single excitations greater than 0.197090 Printed all double excitations greater than 0.033992 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.7541 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.4078 % Double Excitation Contribution : 5.5922 % ||T1||/||T2|| : 4.1088 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 6 | | 0.921506 | | 3 1 | 2 3 | 12 | | 0.205503 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 9 1 1 | 5 9 | 229 | -0.070883 | | 3 1 1 1 | 2 10 1 1 | 2 10 | 254 | -0.103175 | | 1 1 3 1 | 8 9 1 1 | 25 9 | 249 | -0.091695 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9568 Printed all single excitations greater than 0.194327 Printed all double excitations greater than 0.047296 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 3332 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 11 Start vector guessed from diagonal ... selected element no. 12 Start vector guessed from diagonal ... selected element no. 6 SYMMETRY CLASS NR. 3 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1348049942 3.6682304916 2 0.5100469048 13.8790822908 3 0.5518182578 15.0157386270 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -124.226929378492088 @@ 3 2 -123.851687467957021 @@ 3 3 -123.809916114930957 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.6682 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.7357 % Double Excitation Contribution (+/-): 0.0561 % / 0.2083 % ||T1||/||T2|| : 19.4247 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 11 | | 0.957626 | | 3 1 | 2 3 | 12 | | -0.276806 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 6 2 2 | 6 17 | (-) 454 | 0.018613 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9970 Printed all single excitations greater than 0.199735 Printed all double excitations greater than 0.010283 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.8791 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.6731 % Double Excitation Contribution (+/-): 0.0694 % / 0.2575 % ||T1||/||T2|| : 17.4619 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 11 | | 0.269156 | | 3 1 | 2 3 | 12 | | 0.951188 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 6 2 2 | 6 17 | (-) 454 | 0.011903 | | 3 1 1 1 | 2 6 2 2 | 7 17 | (-) 455 | -0.011570 | | 1 1 3 1 | 5 6 1 2 | 22 17 | (-) 470 | 0.017213 | | 1 1 3 1 | 3 7 1 2 | 20 18 | (-) 496 | 0.014526 | | 1 1 3 1 | 4 7 1 2 | 21 18 | (-) 497 | 0.020238 | | 1 1 3 1 | 5 7 1 2 | 22 18 | (-) 498 | -0.012287 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9892 Printed all single excitations greater than 0.199673 Printed all double excitations greater than 0.011435 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.0157 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.1180 % Double Excitation Contribution (+/-): 0.5910 % / 1.2910 % ||T1||/||T2|| : 7.2205 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 6 | | 0.945435 | | 3 1 | 2 2 | 7 | | -0.243682 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 9 1 1 | 5 9 | (-) 229 | 0.031359 | | 3 1 1 1 | 2 10 1 1 | 2 10 | (-) 254 | 0.044138 | | 1 1 3 1 | 8 9 1 1 | 25 9 | (-) 249 | 0.045895 | | 2 2 3 1 | 3 1 1 3 | 14 11 | (+) 1378 | 0.040976 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9798 Printed all single excitations greater than 0.198109 Printed all double excitations greater than 0.027437 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1488 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 12 Start vector guessed from diagonal ... selected element no. 7 Start vector guessed from diagonal ... selected element no.307 SYMMETRY CLASS NR. 4 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4693801077 12.7724824502 2 0.4700031783 12.7894370658 3 0.8203209229 22.3220678090 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -123.892354265063432 @@ 4 2 -123.891731194383993 @@ 4 3 -123.541413449809653 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.7725 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.7103 % Double Excitation Contribution : 5.2897 % ||T1||/||T2|| : 4.2314 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 12 | | -0.670141 | | 3 2 | 1 1 | 7 | | 0.670141 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 8 2 2 | 4 19 | 1076 | -0.073092 | | 3 1 2 1 | 3 8 1 2 | 9 19 | 1081 | -0.073092 | | 3 1 2 1 | 5 10 1 3 | 11 32 | 1291 | 0.073092 | | 2 1 3 1 | 5 10 1 3 | 16 32 | 1296 | 0.073092 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9589 Printed all single excitations greater than 0.194638 Printed all double excitations greater than 0.045999 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.7894 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.0764 % Double Excitation Contribution : 5.9236 % ||T1||/||T2|| : 3.9852 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 12 | | 0.668450 | | 3 2 | 1 1 | 7 | | 0.668450 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 8 2 2 | 4 19 | 1076 | -0.083604 | | 3 1 2 1 | 3 8 1 2 | 9 19 | 1081 | -0.076368 | | 3 1 2 1 | 5 10 1 3 | 11 32 | 1291 | -0.076368 | | 2 1 3 1 | 5 10 1 3 | 16 32 | 1296 | -0.083604 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9588 Printed all single excitations greater than 0.193986 Printed all double excitations greater than 0.048677 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 22.3221 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.2373 % Double Excitation Contribution : 6.7627 % ||T1||/||T2|| : 3.7131 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 | 13 | | 0.665695 | | 3 2 | 2 1 | 8 | | 0.665695 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 11 2 2 | 4 22 | 1124 | -0.077614 | | 2 1 3 1 | 4 10 1 2 | 15 21 | 1119 | -0.083914 | | 4 2 1 2 | 2 2 3 1 | 6 35 | 1334 | -0.077614 | | 3 2 2 2 | 5 2 1 1 | 11 35 | 1339 | -0.083914 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9552 Printed all single excitations greater than 0.193119 Printed all double excitations greater than 0.052010 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 2960 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 12 Start vector guessed from diagonal ... selected element no. 7 Start vector guessed from diagonal ... selected element no.*** SYMMETRY CLASS NR. 4 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4554087652 12.3923028818 2 0.4678265462 12.7302078923 3 0.8200984431 22.3160138243 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -123.906325607551139 @@ 4 2 -123.893907826527766 @@ 4 3 -123.541635929659734 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.3923 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3487 % Double Excitation Contribution (+/-): 0.4353 % / 1.2160 % ||T1||/||T2|| : 7.7174 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 12 | | 0.680641 | | 3 2 | 1 1 | 7 | | 0.680641 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 8 2 2 | 4 19 | (-) 1076 | 0.034936 | | 3 1 2 1 | 3 8 1 2 | 9 19 | (-) 1081 | 0.031265 | | 3 1 2 1 | 5 10 1 3 | 11 32 | (-) 1291 | 0.031265 | | 2 1 3 1 | 5 10 1 3 | 16 32 | (-) 1296 | 0.034936 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9649 Printed all single excitations greater than 0.198342 Printed all double excitations greater than 0.025701 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.7302 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.1225 % Double Excitation Contribution (+/-): 0.4596 % / 1.4179 % ||T1||/||T2|| : 7.2292 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 12 | | 0.682185 | | 3 2 | 1 1 | 7 | | -0.682185 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 8 2 2 | 4 19 | (-) 1076 | -0.040847 | | 3 1 2 1 | 3 8 1 2 | 9 19 | (-) 1081 | -0.033450 | | 3 1 2 1 | 5 10 1 3 | 11 32 | (-) 1291 | 0.033450 | | 2 1 3 1 | 5 10 1 3 | 16 32 | (-) 1296 | 0.040847 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9676 Printed all single excitations greater than 0.198114 Printed all double excitations greater than 0.027405 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 22.3160 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7249 % Double Excitation Contribution (+/-): 0.6211 % / 1.6540 % ||T1||/||T2|| : 6.5539 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 | 13 | | 0.679071 | | 3 2 | 2 1 | 8 | | 0.679071 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 11 2 2 | 4 22 | (-) 1124 | 0.038595 | | 3 1 2 1 | 4 8 1 2 | 10 19 | (+) 1082 | 0.031915 | | 2 1 3 1 | 4 10 1 2 | 15 21 | (-) 1119 | 0.041813 | | 4 2 1 2 | 2 2 3 1 | 6 35 | (+) 1334 | -0.031915 | | 4 2 1 2 | 2 2 3 1 | 6 35 | (-) 1334 | 0.038595 | | 3 2 2 2 | 5 2 1 1 | 11 35 | (-) 1339 | 0.041813 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9648 Printed all single excitations greater than 0.197712 Printed all double excitations greater than 0.030167 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 43 Number of t2 amplitudes : 1894 Total number of amplitudes in ccsd : 1937 Iter. 1: Coupled cluster RSTAR energy : -124.3617343727284492 Iter. 1: Coupled cluster CCSD energy : -124.3638377386373435 Iter. 2: Coupled cluster CCSD energy : -124.3719298979610670 Iter. 3: Coupled cluster CCSD energy : -124.3727595450045413 Iter. 4: Coupled cluster CCSD energy : -124.3725625801703245 Iter. 5: Coupled cluster CCSD energy : -124.3725615080849281 Iter. 6: Coupled cluster CCSD energy : -124.3725331359423052 Iter. 7: Coupled cluster CCSD energy : -124.3725308306255783 Iter. 8: Coupled cluster CCSD energy : -124.3725304597605117 Iter. 9: Coupled cluster CCSD energy : -124.3725305051035406 Iter. 10: Coupled cluster CCSD energy : -124.3725303980816079 Iter. 11: Coupled cluster CCSD energy : -124.3725304037371444 CCSD energy converged to within 0.10D-07 is -124.372530403737 Final 2-norm of the CC vector function: 4.99867812D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -124.1055208980 Total RSTAR energy: -124.3617343727 Total CCSD energy: -124.3725304037 +--------------------------------------------+ ! Calculating singlet intermediates for CCLR ! +--------------------------------------------+ E-intermediates calculated Fock-intermediate calculated Gamma-intermediate calculated BF-intermediate calculated C-intermediate calculated D-intermediate calculated +--------------------------------------------+ ! Calculating triplet intermediates for CCLR ! +--------------------------------------------+ Triplet D and CD intermediate calculated ******************************************************************* * * *---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------* * * *---------- CALCULATION OF EXCITATION ENERGIES >---------* * * ******************************************************************* +---------------------------+ ! CCSD Excitation Energies ! +---------------------------+ -------------------------- Symmetry class Nr.: 1 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1937 Converging for 3 roots. Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 1 MULTIPLICITY 1 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3962956637 10.7837535663 2 0.4461150098 12.1394069341 3 0.4999004628 13.6029835598 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -123.976234740015855 @@ 1 2 -123.926415393916130 @@ 1 3 -123.872629940944023 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.7838 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.1470 % Double Excitation Contribution : 4.8530 % ||T1||/||T2|| : 4.4279 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 23 | | 0.962493 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 3 3 | 23 23 | 276 | -0.055985 | | 1 1 1 1 | 2 1 3 3 | 24 23 | 299 | -0.127913 | | 1 1 1 1 | 3 1 3 3 | 25 23 | 323 | 0.061396 | | 2 1 2 1 | 1 1 1 3 | 34 23 | 584 | 0.048174 | | 3 1 3 1 | 1 1 1 3 | 39 23 | 764 | 0.048174 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9769 Printed all single excitations greater than 0.195087 Printed all double excitations greater than 0.044059 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.1394 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 55.8919 % Double Excitation Contribution : 44.1081 % ||T1||/||T2|| : 1.1257 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 4 3 | 26 | | 0.169868 | | 2 2 | 1 1 | 34 | | -0.500363 | | 3 3 | 1 1 | 39 | | 0.500363 | +-----------------------------------------------------------------------------+ | 2 2 1 1 | 1 1 3 3 | 11 11 | 1012 | -0.383854 | | 2 2 1 1 | 2 1 3 3 | 12 11 | 1023 | 0.230374 | | 3 3 1 1 | 1 1 3 3 | 11 11 | 1418 | 0.383854 | | 3 3 1 1 | 2 1 3 3 | 12 11 | 1429 | -0.230374 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9646 Printed all single excitations greater than 0.149522 Printed all double excitations greater than 0.132828 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.6030 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 63.3937 % Double Excitation Contribution : 36.6063 % ||T1||/||T2|| : 1.3160 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 4 3 | 26 | | -0.162519 | | 2 2 | 1 1 | 34 | | -0.535534 | | 3 3 | 1 1 | 39 | | 0.535534 | +-----------------------------------------------------------------------------+ | 2 2 1 1 | 1 1 3 3 | 11 11 | 1012 | 0.345187 | | 2 2 1 1 | 2 1 3 3 | 12 11 | 1023 | -0.203802 | | 3 3 1 1 | 1 1 3 3 | 11 11 | 1418 | -0.345187 | | 3 3 1 1 | 2 1 3 3 | 12 11 | 1429 | 0.203802 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9599 Printed all single excitations greater than 0.159240 Printed all double excitations greater than 0.121006 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 3831 Converging for 3 roots. Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 1 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3541246854 9.6362228719 2 0.4406036411 11.9894349633 3 0.4589434262 12.4884859007 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -124.018405718363468 @@ 1 2 -123.931926762599204 @@ 1 3 -123.913586977546686 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.6362 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0784 % Double Excitation Contribution (+/-): 0.1603 % / 0.7614 % ||T1||/||T2|| : 10.3683 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 23 | | 0.974319 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 3 3 | 24 23 | (-) 299 | -0.042838 | | 1 1 1 1 | 3 1 3 3 | 25 23 | (-) 323 | 0.031104 | | 2 1 2 1 | 1 1 1 3 | 34 23 | (-) 584 | 0.021652 | | 2 1 2 1 | 2 1 1 3 | 35 23 | (-) 618 | -0.019401 | | 3 1 3 1 | 1 1 1 3 | 39 23 | (-) 764 | 0.021652 | | 3 1 3 1 | 2 1 1 3 | 40 23 | (-) 803 | -0.019401 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9766 Printed all single excitations greater than 0.199076 Printed all double excitations greater than 0.019200 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.9894 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3239 % Double Excitation Contribution (+/-): 0.6820 % / 0.9941 % ||T1||/||T2|| : 7.6591 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 34 | | 0.673443 | | 3 3 | 1 1 | 39 | | 0.673444 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 39 34 | (+) 775 | -0.045399 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9535 Printed all single excitations greater than 0.198317 Printed all double excitations greater than 0.025893 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.4885 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2033 % Double Excitation Contribution (+/-): 0.4263 % / 1.3704 % ||T1||/||T2|| : 7.3931 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 34 | | -0.678147 | | 3 3 | 1 1 | 39 | | 0.678147 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 39 34 | (-) 775 | 0.055810 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9607 Printed all single excitations greater than 0.198195 Printed all double excitations greater than 0.026808 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1680 Converging for 3 roots. Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 2 MULTIPLICITY 1 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2527444988 6.8775276626 2 0.5248195735 14.2810670543 3 0.5865486665 15.9608011211 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -124.119785904980176 @@ 2 2 -123.847710830278558 @@ 2 3 -123.785981737270063 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.8775 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.1823 % Double Excitation Contribution : 4.8177 % ||T1||/||T2|| : 4.4449 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 11 | | 0.953544 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 6 1 2 | 5 17 | 453 | -0.092765 | | 2 1 1 1 | 1 6 2 2 | 6 17 | 454 | -0.053697 | | 2 1 1 1 | 2 6 2 2 | 7 17 | 455 | 0.093545 | | 2 1 1 1 | 3 6 2 2 | 8 17 | 456 | -0.063089 | | 1 1 2 1 | 6 7 1 2 | 21 18 | 497 | -0.061312 | | 3 3 2 1 | 5 3 1 2 | 11 8 | 1327 | 0.063089 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9702 Printed all single excitations greater than 0.195123 Printed all double excitations greater than 0.043898 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.2811 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 88.7773 % Double Excitation Contribution : 11.2227 % ||T1||/||T2|| : 2.8126 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 2 3 | 12 | | 0.913598 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 6 2 2 | 6 17 | 454 | -0.284642 | | 1 1 2 1 | 5 7 1 2 | 20 18 | 496 | -0.086497 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9608 Printed all single excitations greater than 0.188443 Printed all double excitations greater than 0.067001 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.9608 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.8928 % Double Excitation Contribution : 9.1072 % ||T1||/||T2|| : 3.1592 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 6 | | 0.902701 | | 2 1 | 2 2 | 7 | | -0.195093 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 9 1 1 | 5 9 | 229 | -0.062371 | | 2 1 1 1 | 2 10 1 1 | 2 10 | 254 | -0.065734 | | 2 1 1 1 | 5 6 1 2 | 5 17 | 453 | 0.096878 | | 1 1 2 1 | 10 9 1 1 | 25 9 | 249 | -0.077175 | | 1 1 2 1 | 1 6 1 2 | 16 17 | 464 | -0.123951 | | 1 1 2 1 | 6 6 1 2 | 21 17 | 469 | -0.062832 | | 2 1 3 3 | 4 3 1 1 | 15 20 | 1523 | -0.061323 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9484 Printed all single excitations greater than 0.190675 Printed all double excitations greater than 0.060356 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 3332 Converging for 3 roots. Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 2 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1425512152 3.8790158877 2 0.5154426311 14.0259074717 3 0.5593108298 15.2196218834 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -124.229979188487988 @@ 2 2 -123.857087772685347 @@ 2 3 -123.813219573902032 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.8790 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.5269 % Double Excitation Contribution (+/-): 0.0594 % / 0.4138 % ||T1||/||T2|| : 14.5037 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 11 | | 0.956627 | | 2 1 | 2 3 | 12 | | -0.276784 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 6 1 2 | 5 17 | (-) 453 | 0.020420 | | 2 1 1 1 | 1 6 2 2 | 6 17 | (-) 454 | 0.026895 | | 2 1 1 1 | 2 6 2 2 | 7 17 | (-) 455 | -0.019502 | | 2 1 3 3 | 4 3 1 1 | 15 20 | (-) 1523 | -0.014139 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9967 Printed all single excitations greater than 0.199526 Printed all double excitations greater than 0.013757 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.0259 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1601 % Double Excitation Contribution (+/-): 0.0927 % / 0.7471 % ||T1||/||T2|| : 10.8659 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 11 | | 0.267594 | | 2 1 | 2 3 | 12 | | 0.953499 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 6 2 2 | 6 17 | (-) 454 | 0.020412 | | 2 1 1 1 | 2 6 2 2 | 7 17 | (-) 455 | -0.020840 | | 1 1 2 1 | 2 6 1 2 | 17 17 | (-) 465 | 0.032779 | | 1 1 2 1 | 7 6 1 2 | 22 17 | (-) 470 | 0.019414 | | 1 1 2 1 | 5 7 1 2 | 20 18 | (-) 496 | 0.035103 | | 1 1 2 1 | 6 7 1 2 | 21 18 | (-) 497 | 0.034104 | | 1 1 2 1 | 7 7 1 2 | 22 18 | (-) 498 | -0.026367 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9931 Printed all single excitations greater than 0.199158 Printed all double excitations greater than 0.018329 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.2196 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8545 % Double Excitation Contribution (+/-): 0.5012 % / 1.6442 % ||T1||/||T2|| : 6.7535 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 6 | | 0.945443 | | 2 1 | 2 2 | 7 | | -0.256120 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 4 9 3 1 | 14 9 | (-) 238 | -0.029323 | | 2 1 1 1 | 2 10 1 1 | 2 10 | (-) 254 | 0.035187 | | 1 1 2 1 | 10 9 1 1 | 25 9 | (-) 249 | 0.035237 | | 1 1 2 1 | 7 5 1 2 | 22 16 | (+) 442 | -0.031564 | | 1 1 2 1 | 6 6 1 2 | 21 17 | (-) 469 | 0.035996 | | 2 1 3 3 | 4 3 1 1 | 15 20 | (-) 1523 | 0.030684 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9829 Printed all single excitations greater than 0.197843 Printed all double excitations greater than 0.029295 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1680 Converging for 3 roots. Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 3 MULTIPLICITY 1 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2527444988 6.8775276626 2 0.5248195735 14.2810670543 3 0.5865486665 15.9608011211 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -124.119785904980176 @@ 3 2 -123.847710830278558 @@ 3 3 -123.785981737270063 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.8775 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.1823 % Double Excitation Contribution : 4.8177 % ||T1||/||T2|| : 4.4449 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 11 | | 0.953544 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 6 1 2 | 5 17 | 453 | -0.092765 | | 3 1 1 1 | 1 6 2 2 | 6 17 | 454 | -0.053697 | | 3 1 1 1 | 2 6 2 2 | 7 17 | 455 | 0.093545 | | 3 1 1 1 | 3 6 2 2 | 8 17 | 456 | 0.063089 | | 1 1 3 1 | 4 7 1 2 | 21 18 | 497 | -0.061312 | | 3 2 2 1 | 5 3 1 2 | 11 8 | 1327 | 0.063089 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9702 Printed all single excitations greater than 0.195123 Printed all double excitations greater than 0.043898 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.2811 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 88.7773 % Double Excitation Contribution : 11.2227 % ||T1||/||T2|| : 2.8126 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 2 3 | 12 | | 0.913598 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 6 2 2 | 6 17 | 454 | -0.284642 | | 1 1 3 1 | 3 7 1 2 | 20 18 | 496 | -0.086497 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9608 Printed all single excitations greater than 0.188443 Printed all double excitations greater than 0.067001 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.9608 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.8928 % Double Excitation Contribution : 9.1072 % ||T1||/||T2|| : 3.1592 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 6 | | 0.902701 | | 3 1 | 2 2 | 7 | | -0.195093 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 9 1 1 | 5 9 | 229 | -0.062371 | | 3 1 1 1 | 2 10 1 1 | 2 10 | 254 | -0.077175 | | 3 1 1 1 | 5 6 1 2 | 5 17 | 453 | 0.096878 | | 4 1 2 1 | 1 6 1 2 | 16 17 | 464 | -0.062832 | | 1 1 3 1 | 8 9 1 1 | 25 9 | 249 | -0.065734 | | 1 1 3 1 | 4 6 1 2 | 21 17 | 469 | -0.123951 | | 4 2 1 1 | 1 2 2 3 | 3 12 | 1383 | -0.061323 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9484 Printed all single excitations greater than 0.190675 Printed all double excitations greater than 0.060356 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 3332 Converging for 3 roots. Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 3 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1425512152 3.8790158877 2 0.5154426311 14.0259074717 3 0.5593108298 15.2196218834 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -124.229979188487988 @@ 3 2 -123.857087772685347 @@ 3 3 -123.813219573902046 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.8790 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.5269 % Double Excitation Contribution (+/-): 0.0594 % / 0.4138 % ||T1||/||T2|| : 14.5037 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 11 | | 0.956627 | | 3 1 | 2 3 | 12 | | -0.276784 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 6 1 2 | 5 17 | (-) 453 | 0.020420 | | 3 1 1 1 | 1 6 2 2 | 6 17 | (-) 454 | 0.026895 | | 3 1 1 1 | 2 6 2 2 | 7 17 | (-) 455 | -0.019502 | | 4 2 1 1 | 1 2 2 3 | 3 12 | (-) 1383 | -0.014139 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9967 Printed all single excitations greater than 0.199526 Printed all double excitations greater than 0.013757 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.0259 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1601 % Double Excitation Contribution (+/-): 0.0927 % / 0.7471 % ||T1||/||T2|| : 10.8659 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 11 | | 0.267594 | | 3 1 | 2 3 | 12 | | 0.953499 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 6 2 2 | 6 17 | (-) 454 | 0.020412 | | 3 1 1 1 | 2 6 2 2 | 7 17 | (-) 455 | -0.020840 | | 4 1 2 1 | 2 6 1 2 | 17 17 | (-) 465 | 0.019414 | | 1 1 3 1 | 5 6 1 2 | 22 17 | (-) 470 | 0.032779 | | 1 1 3 1 | 3 7 1 2 | 20 18 | (-) 496 | 0.035103 | | 1 1 3 1 | 4 7 1 2 | 21 18 | (-) 497 | 0.034104 | | 1 1 3 1 | 5 7 1 2 | 22 18 | (-) 498 | -0.026367 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9931 Printed all single excitations greater than 0.199158 Printed all double excitations greater than 0.018329 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.2196 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8545 % Double Excitation Contribution (+/-): 0.5012 % / 1.6442 % ||T1||/||T2|| : 6.7535 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 6 | | 0.945443 | | 3 1 | 2 2 | 7 | | -0.256120 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 4 9 3 1 | 14 9 | (-) 238 | -0.029323 | | 3 1 1 1 | 2 10 1 1 | 2 10 | (-) 254 | 0.035237 | | 4 1 2 1 | 1 6 1 2 | 16 17 | (-) 464 | 0.035996 | | 1 1 3 1 | 8 9 1 1 | 25 9 | (-) 249 | 0.035187 | | 1 1 3 1 | 5 5 1 2 | 22 16 | (+) 442 | -0.031564 | | 4 2 1 1 | 1 2 2 3 | 3 12 | (-) 1383 | 0.030684 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9829 Printed all single excitations greater than 0.197843 Printed all double excitations greater than 0.029295 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1488 Converging for 3 roots. Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 4 MULTIPLICITY 1 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4461151086 12.1394096218 2 0.4742346842 12.9045821985 3 0.4999005333 13.6029854781 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -123.926415295142831 @@ 4 2 -123.898295719498449 @@ 4 3 -123.872629870449245 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.1394 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 42.9469 % Double Excitation Contribution : 57.0531 % ||T1||/||T2|| : 0.8676 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 12 | | 0.438608 | | 3 2 | 1 1 | 7 | | 0.438608 | | 4 1 | 1 3 | 5 | | 0.148902 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 3 | 11 11 | 291 | 0.672960 | | 3 2 1 1 | 2 1 3 3 | 12 11 | 292 | -0.201942 | | 3 2 1 1 | 1 2 3 3 | 11 12 | 319 | -0.201942 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9702 Printed all single excitations greater than 0.131068 Printed all double excitations greater than 0.151067 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.9046 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.2073 % Double Excitation Contribution : 5.7927 % ||T1||/||T2|| : 4.0328 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 12 | | -0.666455 | | 3 2 | 1 1 | 7 | | 0.666455 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 8 2 2 | 4 19 | 1076 | -0.064265 | | 3 1 2 1 | 3 8 1 2 | 9 19 | 1081 | -0.064265 | | 3 1 2 1 | 5 10 1 3 | 11 32 | 1291 | 0.064265 | | 2 1 3 1 | 5 10 1 3 | 16 32 | 1296 | 0.064265 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9512 Printed all single excitations greater than 0.194121 Printed all double excitations greater than 0.048136 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.6030 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 50.8975 % Double Excitation Contribution : 49.1025 % ||T1||/||T2|| : 1.0181 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 12 | | 0.479858 | | 3 2 | 1 1 | 7 | | 0.479858 | | 4 1 | 1 3 | 5 | | -0.145620 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 3 | 11 11 | 291 | -0.618600 | | 3 2 1 1 | 2 1 3 3 | 12 11 | 292 | 0.182615 | | 3 2 1 1 | 1 2 3 3 | 11 12 | 319 | 0.182615 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9649 Printed all single excitations greater than 0.142685 Printed all double excitations greater than 0.140146 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 2960 Converging for 3 roots. Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 4 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4326722699 11.7736113722 2 0.4589417582 12.4884405123 3 0.4898460631 13.3293894255 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -123.939858133874509 @@ 4 2 -123.913588645538539 @@ 4 3 -123.882684340684705 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.7736 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 60.2085 % Double Excitation Contribution (+/-): 0.7312 % / 39.0603 % ||T1||/||T2|| : 1.2301 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 12 | | 0.532959 | | 3 2 | 1 1 | 7 | | -0.532959 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 3 | 11 11 | (-) 291 | 0.560441 | | 3 2 1 1 | 2 1 3 3 | 12 11 | (-) 292 | -0.173624 | | 3 2 1 1 | 1 2 3 3 | 11 12 | (-) 319 | -0.173624 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9708 Printed all single excitations greater than 0.155188 Printed all double excitations greater than 0.126161 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.4884 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2031 % Double Excitation Contribution (+/-): 0.4263 % / 1.3705 % ||T1||/||T2|| : 7.3928 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 12 | | 0.678150 | | 3 2 | 1 1 | 7 | | 0.678150 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 8 2 2 | 4 19 | (-) 1076 | 0.030950 | | 2 1 3 1 | 5 10 1 3 | 16 32 | (-) 1296 | 0.030950 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9600 Printed all single excitations greater than 0.198195 Printed all double excitations greater than 0.026809 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.3294 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 87.8202 % Double Excitation Contribution (+/-): 0.4523 % / 11.7275 % ||T1||/||T2|| : 2.6852 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 12 | | 0.643292 | | 3 2 | 1 1 | 7 | | -0.643292 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 3 | 11 11 | (-) 291 | -0.290252 | | 3 2 1 1 | 2 1 3 3 | 12 11 | (-) 292 | 0.089235 | | 3 2 1 1 | 1 2 3 3 | 11 12 | (-) 319 | 0.089235 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9632 Printed all single excitations greater than 0.187425 Printed all double excitations greater than 0.069799 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 43 Number of t2 amplitudes : 1894 Total number of amplitudes in ccsd : 1937 Iter. 1: Coupled cluster RSTAR energy : -124.3725304037371444 Iter. 1: Coupled cluster CC3 energy : -124.3791134133716554 Iter. 2: Coupled cluster CC3 energy : -124.3787593563661460 Iter. 3: Coupled cluster CC3 energy : -124.3791777942899301 Iter. 4: Coupled cluster CC3 energy : -124.3792495093826602 Iter. 5: Coupled cluster CC3 energy : -124.3792498645522642 Iter. 6: Coupled cluster CC3 energy : -124.3792491189027203 Iter. 7: Coupled cluster CC3 energy : -124.3792492965047671 Iter. 8: Coupled cluster CC3 energy : -124.3792492543051083 Iter. 9: Coupled cluster CC3 energy : -124.3792492593246806 CC3 energy converged to within 0.10D-07 is -124.379249259325 Final 2-norm of the CC vector function: 5.33046308D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -124.1055208980 Total RSTAR energy: -124.3725304037 Total CC3 energy: -124.3792492593 +--------------------------------------------+ ! Calculating singlet intermediates for CCLR ! +--------------------------------------------+ E-intermediates calculated Fock-intermediate calculated Gamma-intermediate calculated BF-intermediate calculated C-intermediate calculated D-intermediate calculated +--------------------------------------------+ ! Calculating triplet intermediates for CCLR ! +--------------------------------------------+ Triplet D and CD intermediate calculated ******************************************************************* * * *---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------* * * *---------- CALCULATION OF EXCITATION ENERGIES >---------* * * ******************************************************************* +--------------------------+ ! CC3 Excitation Energies ! +--------------------------+ -------------------------- Symmetry class Nr.: 1 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1937 Converging for 3 roots. Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 1 MULTIPLICITY 1 CC3 excitation energies with Omega= 0.499900 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3891708046 10.5898762876 2 0.4276651800 11.6373615263 3 0.4881625523 13.2835787666 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -123.990078454712247 @@ 1 2 -123.951584079320980 @@ 1 3 -123.891086707058989 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.5899 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.1369 % Double Excitation Contribution : 5.8631 % ||T1||/||T2|| : 4.0070 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 23 | | 0.958795 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 3 3 | 23 23 | 276 | -0.060667 | | 1 1 1 1 | 2 1 3 3 | 24 23 | 299 | -0.130796 | | 1 1 1 1 | 3 1 3 3 | 25 23 | 323 | 0.061773 | | 2 1 2 1 | 1 1 1 3 | 34 23 | 584 | 0.060036 | | 2 1 2 1 | 2 1 1 3 | 35 23 | 618 | -0.050058 | | 3 1 3 1 | 1 1 1 3 | 39 23 | 764 | 0.060036 | | 3 1 3 1 | 2 1 1 3 | 40 23 | 803 | -0.050058 | | 2 2 1 1 | 1 1 3 3 | 11 11 | 1012 | -0.055134 | | 3 3 1 1 | 1 1 3 3 | 11 11 | 1418 | -0.055134 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9809 Printed all single excitations greater than 0.194048 Printed all double excitations greater than 0.048428 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.6374 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 33.9262 % Double Excitation Contribution : 66.0738 % ||T1||/||T2|| : 0.7166 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 4 3 | 26 | | 0.195370 | | 2 2 | 1 1 | 34 | | -0.376547 | | 3 3 | 1 1 | 39 | | 0.376547 | +-----------------------------------------------------------------------------+ | 2 2 1 1 | 1 1 3 3 | 11 11 | 1012 | -0.481694 | | 2 2 1 1 | 2 1 3 3 | 12 11 | 1023 | 0.279241 | | 3 3 1 1 | 1 1 3 3 | 11 11 | 1418 | 0.481694 | | 3 3 1 1 | 2 1 3 3 | 12 11 | 1429 | -0.279241 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9704 Printed all single excitations greater than 0.116492 Printed all double excitations greater than 0.162572 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.2836 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 78.6323 % Double Excitation Contribution : 21.3677 % ||T1||/||T2|| : 1.9183 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 34 | | -0.604345 | | 3 3 | 1 1 | 39 | | 0.604345 | +-----------------------------------------------------------------------------+ | 2 2 1 1 | 1 1 3 3 | 11 11 | 1012 | 0.231480 | | 2 2 1 1 | 2 1 3 3 | 12 11 | 1023 | -0.130908 | | 3 3 1 1 | 1 1 3 3 | 11 11 | 1418 | -0.231481 | | 3 3 1 1 | 2 1 3 3 | 12 11 | 1429 | 0.130908 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9338 Printed all single excitations greater than 0.177350 Printed all double excitations greater than 0.092450 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= 0.488163 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.389223 10.591295 2 0.427773 11.640292 3 0.488205 13.284742 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 -123.891043942347594 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.5913 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.1399 % Double Excitation Contribution : 5.8601 % ||T1||/||T2|| : 4.0081 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 23 | | 0.958805 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 3 3 | 23 23 | 276 | -0.060650 | | 1 1 1 1 | 2 1 3 3 | 24 23 | 299 | -0.130787 | | 1 1 1 1 | 3 1 3 3 | 25 23 | 323 | 0.061774 | | 2 1 2 1 | 1 1 1 3 | 34 23 | 584 | 0.059999 | | 2 1 2 1 | 2 1 1 3 | 35 23 | 618 | -0.050037 | | 3 1 3 1 | 1 1 1 3 | 39 23 | 764 | 0.059999 | | 3 1 3 1 | 2 1 1 3 | 40 23 | 803 | -0.050037 | | 2 2 1 1 | 1 1 3 3 | 11 11 | 1012 | -0.055121 | | 3 3 1 1 | 1 1 3 3 | 11 11 | 1418 | -0.055121 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9809 Printed all single excitations greater than 0.194051 Printed all double excitations greater than 0.048415 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 : 33.9921 % Double Excitation Contribution : 66.0079 % ||T1||/||T2|| : 0.7176 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 4 3 | 26 | | 0.195319 | | 2 2 | 1 1 | 34 | | -0.376970 | | 3 3 | 1 1 | 39 | | 0.376970 | +-----------------------------------------------------------------------------+ | 2 2 1 1 | 1 1 3 3 | 11 11 | 1012 | -0.481418 | | 2 2 1 1 | 2 1 3 3 | 12 11 | 1023 | 0.279134 | | 3 3 1 1 | 1 1 3 3 | 11 11 | 1418 | 0.481418 | | 3 3 1 1 | 2 1 3 3 | 12 11 | 1429 | -0.279134 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9704 Printed all single excitations greater than 0.116605 Printed all double excitations greater than 0.162491 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.2847 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 78.6001 % Double Excitation Contribution : 21.3999 % ||T1||/||T2|| : 1.9165 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 34 | | -0.604217 | | 3 3 | 1 1 | 39 | | 0.604217 | +-----------------------------------------------------------------------------+ | 2 2 1 1 | 1 1 3 3 | 11 11 | 1012 | 0.231829 | | 2 2 1 1 | 2 1 3 3 | 12 11 | 1023 | -0.131154 | | 3 3 1 1 | 1 1 3 3 | 11 11 | 1418 | -0.231829 | | 3 3 1 1 | 2 1 3 3 | 12 11 | 1429 | 0.131154 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9338 Printed all single excitations greater than 0.177313 Printed all double excitations greater than 0.092520 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= 0.427773 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.389492 10.598626 2 0.428298 11.654574 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= 0.428298 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.389490 10.598575 2 0.428295 11.654487 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 -123.950954732176100 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.5986 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.1644 % Double Excitation Contribution : 5.8356 % ||T1||/||T2|| : 4.0170 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 23 | | 0.958909 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 3 3 | 23 23 | 276 | -0.060556 | | 1 1 1 1 | 2 1 3 3 | 24 23 | 299 | -0.130752 | | 1 1 1 1 | 3 1 3 3 | 25 23 | 323 | 0.061784 | | 2 1 2 1 | 1 1 1 3 | 34 23 | 584 | 0.059628 | | 2 1 2 1 | 2 1 1 3 | 35 23 | 618 | -0.049813 | | 3 1 3 1 | 1 1 1 3 | 39 23 | 764 | 0.059628 | | 3 1 3 1 | 2 1 1 3 | 40 23 | 803 | -0.049813 | | 2 2 1 1 | 1 1 3 3 | 11 11 | 1012 | -0.054973 | | 3 3 1 1 | 1 1 3 3 | 11 11 | 1418 | -0.054973 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9809 Printed all single excitations greater than 0.194077 Printed all double excitations greater than 0.048314 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.6545 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 34.3266 % Double Excitation Contribution : 65.6734 % ||T1||/||T2|| : 0.7230 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 4 3 | 26 | | 0.195155 | | 2 2 | 1 1 | 34 | | -0.379105 | | 3 3 | 1 1 | 39 | | 0.379105 | +-----------------------------------------------------------------------------+ | 2 2 1 1 | 1 1 3 3 | 11 11 | 1012 | -0.480052 | | 2 2 1 1 | 2 1 3 3 | 12 11 | 1023 | 0.278644 | | 3 3 1 1 | 1 1 3 3 | 11 11 | 1418 | 0.480052 | | 3 3 1 1 | 2 1 3 3 | 12 11 | 1429 | -0.278644 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9704 Printed all single excitations greater than 0.117178 Printed all double excitations greater than 0.162078 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.389490 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.389653 10.603001 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.389653 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.389653 10.602986 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 -123.989596678587091 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.6030 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.1790 % Double Excitation Contribution : 5.8210 % ||T1||/||T2|| : 4.0223 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 23 | | 0.958972 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 3 3 | 23 23 | 276 | -0.060508 | | 1 1 1 1 | 2 1 3 3 | 24 23 | 299 | -0.130726 | | 1 1 1 1 | 3 1 3 3 | 25 23 | 323 | 0.061802 | | 2 1 2 1 | 1 1 1 3 | 34 23 | 584 | 0.059425 | | 2 1 2 1 | 2 1 1 3 | 35 23 | 618 | -0.049691 | | 3 1 3 1 | 1 1 1 3 | 39 23 | 764 | 0.059425 | | 3 1 3 1 | 2 1 1 3 | 40 23 | 803 | -0.049691 | | 2 2 1 1 | 1 1 3 3 | 11 11 | 1012 | -0.054858 | | 3 3 1 1 | 1 1 3 3 | 11 11 | 1418 | -0.054858 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9809 Printed all single excitations greater than 0.194092 Printed all double excitations greater than 0.048254 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 3831 Converging for 3 roots. Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 1 MULTIPLICITY 3 CC3 excitation energies with Omega= 0.458943 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3474558440 9.4547544680 2 0.4423794873 12.0377581948 3 0.4594435704 12.5020955160 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -124.031793415290238 @@ 1 2 -123.936869772052205 @@ 1 3 -123.919805688961091 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.4548 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8650 % Double Excitation Contribution (+/-): 0.2065 % / 0.9285 % ||T1||/||T2|| : 9.3330 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 23 | | 0.974483 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 3 3 | 24 23 | (-) 299 | -0.043623 | | 1 1 1 1 | 3 1 3 3 | 25 23 | (-) 323 | 0.031658 | | 2 1 2 1 | 1 1 1 3 | 34 23 | (-) 584 | 0.027209 | | 2 1 2 1 | 2 1 1 3 | 35 23 | (-) 618 | -0.023103 | | 3 1 3 1 | 1 1 1 3 | 39 23 | (-) 764 | 0.027209 | | 3 1 3 1 | 2 1 1 3 | 40 23 | (-) 803 | -0.023103 | | 1 2 2 1 | 1 1 1 3 | 16 11 | (-) 1077 | -0.023592 | | 1 3 3 1 | 1 1 1 3 | 18 11 | (-) 1516 | -0.023592 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9778 Printed all single excitations greater than 0.198862 Printed all double excitations greater than 0.021307 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.0378 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.6279 % Double Excitation Contribution (+/-): 1.1018 % / 1.2703 % ||T1||/||T2|| : 6.4154 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 34 | | 0.670300 | | 3 3 | 1 1 | 39 | | 0.670300 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 1 1 3 | 34 23 | (-) 584 | -0.032807 | | 3 1 3 1 | 1 1 1 3 | 39 23 | (-) 764 | -0.032807 | | 3 2 3 2 | 1 1 1 1 | 39 34 | (+) 775 | -0.065783 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9514 Printed all single excitations greater than 0.197614 Printed all double excitations greater than 0.030803 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.5021 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.4188 % Double Excitation Contribution (+/-): 0.5764 % / 2.0048 % ||T1||/||T2|| : 6.1434 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 34 | | -0.674419 | | 3 3 | 1 1 | 39 | | 0.674419 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 39 34 | (-) 775 | 0.077581 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9569 Printed all single excitations greater than 0.197402 Printed all double excitations greater than 0.032132 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= 0.459444 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.347454 9.454712 2 0.442381 12.037810 3 0.459445 12.502146 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 -123.919803844583981 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.4547 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8650 % Double Excitation Contribution (+/-): 0.2065 % / 0.9285 % ||T1||/||T2|| : 9.3330 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 23 | | 0.974483 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 3 3 | 24 23 | (-) 299 | -0.043623 | | 1 1 1 1 | 3 1 3 3 | 25 23 | (-) 323 | 0.031658 | | 2 1 2 1 | 1 1 1 3 | 34 23 | (-) 584 | 0.027209 | | 2 1 2 1 | 2 1 1 3 | 35 23 | (-) 618 | -0.023103 | | 3 1 3 1 | 1 1 1 3 | 39 23 | (-) 764 | 0.027209 | | 3 1 3 1 | 2 1 1 3 | 40 23 | (-) 803 | -0.023103 | | 1 2 2 1 | 1 1 1 3 | 16 11 | (-) 1077 | -0.023592 | | 1 3 3 1 | 1 1 1 3 | 18 11 | (-) 1516 | -0.023592 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9778 Printed all single excitations greater than 0.198862 Printed all double excitations greater than 0.021307 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.0378 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.6279 % Double Excitation Contribution (+/-): 1.1018 % / 1.2703 % ||T1||/||T2|| : 6.4154 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 34 | | 0.670300 | | 3 3 | 1 1 | 39 | | 0.670300 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 1 1 3 | 34 23 | (-) 584 | -0.032806 | | 3 1 3 1 | 1 1 1 3 | 39 23 | (-) 764 | -0.032806 | | 3 2 3 2 | 1 1 1 1 | 39 34 | (+) 775 | -0.065783 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9514 Printed all single excitations greater than 0.197614 Printed all double excitations greater than 0.030803 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.5021 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.4188 % Double Excitation Contribution (+/-): 0.5764 % / 2.0048 % ||T1||/||T2|| : 6.1434 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 34 | | -0.674419 | | 3 3 | 1 1 | 39 | | 0.674419 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 39 34 | (-) 775 | 0.077581 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9569 Printed all single excitations greater than 0.197402 Printed all double excitations greater than 0.032132 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= 0.442381 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.347507 9.456134 2 0.442387 12.037956 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 -123.936862506279795 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.4561 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8650 % Double Excitation Contribution (+/-): 0.2065 % / 0.9285 % ||T1||/||T2|| : 9.3331 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 23 | | 0.974480 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 3 3 | 24 23 | (-) 299 | -0.043623 | | 1 1 1 1 | 3 1 3 3 | 25 23 | (-) 323 | 0.031657 | | 2 1 2 1 | 1 1 1 3 | 34 23 | (-) 584 | 0.027207 | | 2 1 2 1 | 2 1 1 3 | 35 23 | (-) 618 | -0.023102 | | 3 1 3 1 | 1 1 1 3 | 39 23 | (-) 764 | 0.027207 | | 3 1 3 1 | 2 1 1 3 | 40 23 | (-) 803 | -0.023102 | | 1 2 2 1 | 1 1 1 3 | 16 11 | (-) 1077 | -0.023591 | | 1 3 3 1 | 1 1 1 3 | 18 11 | (-) 1516 | -0.023591 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9778 Printed all single excitations greater than 0.198862 Printed all double excitations greater than 0.021307 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.0380 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.6326 % Double Excitation Contribution (+/-): 1.0986 % / 1.2688 % ||T1||/||T2|| : 6.4219 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 34 | | 0.670315 | | 3 3 | 1 1 | 39 | | 0.670315 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 1 1 3 | 34 23 | (-) 584 | -0.032780 | | 3 1 3 1 | 1 1 1 3 | 39 23 | (-) 764 | -0.032780 | | 3 2 3 2 | 1 1 1 1 | 39 34 | (+) 775 | -0.065627 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9514 Printed all single excitations greater than 0.197618 Printed all double excitations greater than 0.030773 Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.347507 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.347899 9.466812 Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.347899 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.347898 9.466782 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 -124.031351399919316 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.4668 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8747 % Double Excitation Contribution (+/-): 0.2040 % / 0.9213 % ||T1||/||T2|| : 9.3736 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 23 | | 0.974491 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 3 3 | 24 23 | (-) 299 | -0.043587 | | 1 1 1 1 | 3 1 3 3 | 25 23 | (-) 323 | 0.031645 | | 2 1 2 1 | 1 1 1 3 | 34 23 | (-) 584 | 0.026957 | | 2 1 2 1 | 2 1 1 3 | 35 23 | (-) 618 | -0.022947 | | 3 1 3 1 | 1 1 1 3 | 39 23 | (-) 764 | 0.026957 | | 3 1 3 1 | 2 1 1 3 | 40 23 | (-) 803 | -0.022947 | | 1 2 2 1 | 1 1 1 3 | 16 11 | (-) 1077 | -0.023433 | | 1 3 3 1 | 1 1 1 3 | 18 11 | (-) 1516 | -0.023433 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9778 Printed all single excitations greater than 0.198872 Printed all double excitations greater than 0.021216 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1680 Converging for 3 roots. Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 2 MULTIPLICITY 1 CC3 excitation energies with Omega= 0.586549 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2497156404 6.7951082342 2 0.5215382432 14.1917775172 3 0.5779251057 15.7261420951 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -124.129533618922693 @@ 2 2 -123.857711016077801 @@ 2 3 -123.801324153651251 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.7951 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.6212 % Double Excitation Contribution : 5.3788 % ||T1||/||T2|| : 4.1942 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 11 | | 0.952436 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 6 1 2 | 5 17 | 453 | -0.099835 | | 2 1 1 1 | 1 6 2 2 | 6 17 | 454 | -0.056419 | | 2 1 1 1 | 2 6 2 2 | 7 17 | 455 | 0.096616 | | 2 1 1 1 | 3 6 2 2 | 8 17 | 456 | -0.063090 | | 1 1 2 1 | 1 6 1 2 | 16 17 | 464 | 0.049661 | | 1 1 2 1 | 6 7 1 2 | 21 18 | 497 | -0.061012 | | 3 3 2 1 | 5 3 1 2 | 11 8 | 1327 | 0.063090 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9715 Printed all single excitations greater than 0.194547 Printed all double excitations greater than 0.046384 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.1918 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 86.8085 % Double Excitation Contribution : 13.1915 % ||T1||/||T2|| : 2.5653 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 2 3 | 12 | | 0.901167 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 6 2 2 | 6 17 | 454 | -0.296185 | | 1 1 2 1 | 1 6 1 2 | 16 17 | 464 | 0.079621 | | 1 1 2 1 | 5 7 1 2 | 20 18 | 496 | -0.093175 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9565 Printed all single excitations greater than 0.186342 Printed all double excitations greater than 0.072640 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.7261 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 80.4725 % Double Excitation Contribution : 19.5275 % ||T1||/||T2|| : 2.0300 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 6 | | 0.842197 | | 2 1 | 2 2 | 7 | | -0.189834 | | 2 1 | 2 3 | 12 | | 0.187473 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 10 1 1 | 2 10 | 254 | -0.090825 | | 2 1 1 1 | 5 6 1 2 | 5 17 | 453 | 0.107363 | | 1 1 2 1 | 10 9 1 1 | 25 9 | 249 | -0.099509 | | 1 1 2 1 | 1 6 1 2 | 16 17 | 464 | -0.244253 | | 1 1 2 1 | 6 6 1 2 | 21 17 | 469 | -0.129910 | | 2 1 3 3 | 4 3 1 1 | 15 20 | 1523 | -0.138504 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9518 Printed all single excitations greater than 0.179413 Printed all double excitations greater than 0.088380 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= 0.577925 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.249738 6.795729 2 0.521557 14.192279 3 0.577979 15.727610 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 -123.801270196754118 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.7957 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.6223 % Double Excitation Contribution : 5.3777 % ||T1||/||T2|| : 4.1947 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 11 | | 0.952435 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 6 1 2 | 5 17 | 453 | -0.099832 | | 2 1 1 1 | 1 6 2 2 | 6 17 | 454 | -0.056416 | | 2 1 1 1 | 2 6 2 2 | 7 17 | 455 | 0.096620 | | 2 1 1 1 | 3 6 2 2 | 8 17 | 456 | -0.063092 | | 1 1 2 1 | 1 6 1 2 | 16 17 | 464 | 0.049621 | | 1 1 2 1 | 6 7 1 2 | 21 18 | 497 | -0.061013 | | 3 3 2 1 | 5 3 1 2 | 11 8 | 1327 | 0.063092 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9715 Printed all single excitations greater than 0.194548 Printed all double excitations greater than 0.046380 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.1923 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 86.8118 % Double Excitation Contribution : 13.1882 % ||T1||/||T2|| : 2.5656 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 2 3 | 12 | | 0.901201 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 6 2 2 | 6 17 | 454 | -0.296210 | | 1 1 2 1 | 1 6 1 2 | 16 17 | 464 | 0.079471 | | 1 1 2 1 | 5 7 1 2 | 20 18 | 496 | -0.093193 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9565 Printed all single excitations greater than 0.186346 Printed all double excitations greater than 0.072631 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.7276 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 80.5282 % Double Excitation Contribution : 19.4718 % ||T1||/||T2|| : 2.0336 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 6 | | 0.842560 | | 2 1 | 2 2 | 7 | | -0.189837 | | 2 1 | 2 3 | 12 | | 0.187281 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 10 1 1 | 2 10 | 254 | -0.090720 | | 2 1 1 1 | 5 6 1 2 | 5 17 | 453 | 0.107309 | | 1 1 2 1 | 10 9 1 1 | 25 9 | 249 | -0.099426 | | 1 1 2 1 | 1 6 1 2 | 16 17 | 464 | -0.243776 | | 1 1 2 1 | 6 6 1 2 | 21 17 | 469 | -0.129538 | | 2 1 3 3 | 4 3 1 1 | 15 20 | 1523 | -0.138248 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9518 Printed all single excitations greater than 0.179475 Printed all double excitations greater than 0.088254 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= 0.521557 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.249892 6.799906 2 0.521683 14.195705 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= 0.521683 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.249892 6.799898 2 0.521682 14.195699 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 -123.857566922288171 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.7999 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.6358 % Double Excitation Contribution : 5.3642 % ||T1||/||T2|| : 4.2003 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 11 | | 0.952465 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 6 1 2 | 5 17 | 453 | -0.099704 | | 2 1 1 1 | 1 6 2 2 | 6 17 | 454 | -0.056342 | | 2 1 1 1 | 2 6 2 2 | 7 17 | 455 | 0.096575 | | 2 1 1 1 | 3 6 2 2 | 8 17 | 456 | -0.063084 | | 1 1 2 1 | 1 6 1 2 | 16 17 | 464 | 0.049349 | | 1 1 2 1 | 6 7 1 2 | 21 18 | 497 | -0.061014 | | 3 3 2 1 | 5 3 1 2 | 11 8 | 1327 | 0.063084 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9715 Printed all single excitations greater than 0.194562 Printed all double excitations greater than 0.046321 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.1957 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 86.8731 % Double Excitation Contribution : 13.1269 % ||T1||/||T2|| : 2.5725 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 2 3 | 12 | | 0.901536 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 6 2 2 | 6 17 | 454 | -0.296006 | | 1 1 2 1 | 1 6 1 2 | 16 17 | 464 | 0.078308 | | 1 1 2 1 | 5 7 1 2 | 20 18 | 496 | -0.093010 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9566 Printed all single excitations greater than 0.186411 Printed all double excitations greater than 0.072462 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.249892 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.250535 6.817405 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.250535 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.250534 6.817372 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 -124.128715444450265 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.8174 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.6918 % Double Excitation Contribution : 5.3082 % ||T1||/||T2|| : 4.2236 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 11 | | 0.952590 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 6 1 2 | 5 17 | 453 | -0.099058 | | 2 1 1 1 | 1 6 2 2 | 6 17 | 454 | -0.056195 | | 2 1 1 1 | 2 6 2 2 | 7 17 | 455 | 0.096410 | | 2 1 1 1 | 3 6 2 2 | 8 17 | 456 | -0.063082 | | 1 1 2 1 | 1 6 1 2 | 16 17 | 464 | 0.048223 | | 1 1 2 1 | 6 7 1 2 | 21 18 | 497 | -0.060977 | | 3 3 2 1 | 5 3 1 2 | 11 8 | 1327 | 0.063082 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9714 Printed all single excitations greater than 0.194619 Printed all double excitations greater than 0.046079 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 3332 Converging for 3 roots. Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 2 MULTIPLICITY 3 CC3 excitation energies with Omega= 0.559311 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1416917714 3.8556292318 2 0.5123183124 13.9408904377 3 0.5522457006 15.0273699362 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -124.237557487892474 @@ 2 2 -123.866930946879734 @@ 2 3 -123.827003558766862 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.8556 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4407 % Double Excitation Contribution (+/-): 0.0725 % / 0.4868 % ||T1||/||T2|| : 13.3342 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 11 | | 0.957979 | | 2 1 | 2 3 | 12 | | -0.270966 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 6 1 2 | 5 17 | (-) 453 | 0.022883 | | 2 1 1 1 | 1 6 2 2 | 6 17 | (-) 454 | 0.027829 | | 2 1 1 1 | 2 6 2 2 | 7 17 | (-) 455 | -0.020566 | | 1 1 2 1 | 6 6 1 2 | 21 17 | (-) 469 | -0.017191 | | 2 1 3 3 | 4 3 1 1 | 15 20 | (-) 1523 | -0.018346 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9967 Printed all single excitations greater than 0.199440 Printed all double excitations greater than 0.014957 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.9409 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8920 % Double Excitation Contribution (+/-): 0.1312 % / 0.9768 % ||T1||/||T2|| : 9.4475 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 11 | | 0.257296 | | 2 1 | 2 3 | 12 | | 0.957587 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 2 6 1 2 | 17 17 | (-) 465 | 0.041965 | | 1 1 2 1 | 6 6 1 2 | 21 17 | (-) 469 | -0.023608 | | 1 1 2 1 | 7 6 1 2 | 22 17 | (-) 470 | 0.026818 | | 1 1 2 1 | 5 7 1 2 | 20 18 | (-) 496 | 0.038067 | | 1 1 2 1 | 6 7 1 2 | 21 18 | (-) 497 | 0.034192 | | 1 1 2 1 | 7 7 1 2 | 22 18 | (-) 498 | -0.026990 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9948 Printed all single excitations greater than 0.198889 Printed all double excitations greater than 0.021052 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.0274 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.0331 % Double Excitation Contribution (+/-): 2.3493 % / 7.6176 % ||T1||/||T2|| : 3.0055 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 6 | | 0.909423 | | 2 1 | 2 2 | 7 | | -0.249700 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 6 6 1 2 | 21 17 | (+) 469 | -0.120215 | | 1 1 2 1 | 6 6 1 2 | 21 17 | (-) 469 | 0.132144 | | 2 1 3 3 | 4 3 1 1 | 15 20 | (-) 1523 | 0.177311 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9761 Printed all single excitations greater than 0.189772 Printed all double excitations greater than 0.063141 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= 0.552246 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.141702 3.855913 2 0.512329 13.941195 3 0.552315 15.029242 Converged root to diff. -0.000069 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 3 -123.826934748079637 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.8559 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4409 % Double Excitation Contribution (+/-): 0.0725 % / 0.4867 % ||T1||/||T2|| : 13.3358 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 11 | | 0.957975 | | 2 1 | 2 3 | 12 | | -0.270983 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 6 1 2 | 5 17 | (-) 453 | 0.022884 | | 2 1 1 1 | 1 6 2 2 | 6 17 | (-) 454 | 0.027829 | | 2 1 1 1 | 2 6 2 2 | 7 17 | (-) 455 | -0.020566 | | 1 1 2 1 | 6 6 1 2 | 21 17 | (-) 469 | -0.017180 | | 2 1 3 3 | 4 3 1 1 | 15 20 | (-) 1523 | -0.018333 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9967 Printed all single excitations greater than 0.199440 Printed all double excitations greater than 0.014955 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.9412 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8925 % Double Excitation Contribution (+/-): 0.1311 % / 0.9764 % ||T1||/||T2|| : 9.4494 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 11 | | 0.257347 | | 2 1 | 2 3 | 12 | | 0.957566 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 2 6 1 2 | 17 17 | (-) 465 | 0.041965 | | 1 1 2 1 | 6 6 1 2 | 21 17 | (-) 469 | -0.023548 | | 1 1 2 1 | 7 6 1 2 | 22 17 | (-) 470 | 0.026802 | | 1 1 2 1 | 5 7 1 2 | 20 18 | (-) 496 | 0.038069 | | 1 1 2 1 | 6 7 1 2 | 21 18 | (-) 497 | 0.034193 | | 1 1 2 1 | 7 7 1 2 | 22 18 | (-) 498 | -0.026992 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9948 Printed all single excitations greater than 0.198889 Printed all double excitations greater than 0.021048 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.0292 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.1434 % Double Excitation Contribution (+/-): 2.3244 % / 7.5322 % ||T1||/||T2|| : 3.0241 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 6 | | 0.909974 | | 2 1 | 2 2 | 7 | | -0.249878 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 6 6 1 2 | 21 17 | (+) 469 | -0.119318 | | 1 1 2 1 | 6 6 1 2 | 21 17 | (-) 469 | 0.131241 | | 2 1 3 3 | 4 3 1 1 | 15 20 | (-) 1523 | 0.175953 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9762 Printed all single excitations greater than 0.189888 Printed all double excitations greater than 0.062791 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= 0.512329 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.141767 3.857667 2 0.512431 13.943970 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= 0.512431 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.141767 3.857663 2 0.512431 13.943966 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 -123.866817922036574 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.8577 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4419 % Double Excitation Contribution (+/-): 0.0723 % / 0.4858 % ||T1||/||T2|| : 13.3481 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 11 | | 0.957949 | | 2 1 | 2 3 | 12 | | -0.271087 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 6 1 2 | 5 17 | (-) 453 | 0.022870 | | 2 1 1 1 | 1 6 2 2 | 6 17 | (-) 454 | 0.027820 | | 2 1 1 1 | 2 6 2 2 | 7 17 | (-) 455 | -0.020559 | | 1 1 2 1 | 6 6 1 2 | 21 17 | (-) 469 | -0.017133 | | 2 1 3 3 | 4 3 1 1 | 15 20 | (-) 1523 | -0.018296 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9967 Printed all single excitations greater than 0.199441 Printed all double excitations greater than 0.014941 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.9440 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8984 % Double Excitation Contribution (+/-): 0.1299 % / 0.9717 % ||T1||/||T2|| : 9.4749 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 11 | | 0.257613 | | 2 1 | 2 3 | 12 | | 0.957517 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 2 6 1 2 | 17 17 | (-) 465 | 0.041790 | | 1 1 2 1 | 6 6 1 2 | 21 17 | (-) 469 | -0.023382 | | 1 1 2 1 | 7 6 1 2 | 22 17 | (-) 470 | 0.026667 | | 1 1 2 1 | 5 7 1 2 | 20 18 | (-) 496 | 0.038029 | | 1 1 2 1 | 6 7 1 2 | 21 18 | (-) 497 | 0.034183 | | 1 1 2 1 | 7 7 1 2 | 22 18 | (-) 498 | -0.026987 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9948 Printed all single excitations greater than 0.198895 Printed all double excitations greater than 0.020992 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.141767 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.142283 3.871717 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.142283 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.142283 3.871705 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 -124.236966727601541 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.8717 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4525 % Double Excitation Contribution (+/-): 0.0706 % / 0.4769 % ||T1||/||T2|| : 13.4772 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 11 | | 0.957758 | | 2 1 | 2 3 | 12 | | -0.271893 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 6 1 2 | 5 17 | (-) 453 | 0.022675 | | 2 1 1 1 | 1 6 2 2 | 6 17 | (-) 454 | 0.027740 | | 2 1 1 1 | 2 6 2 2 | 7 17 | (-) 455 | -0.020488 | | 1 1 2 1 | 6 6 1 2 | 21 17 | (-) 469 | -0.016585 | | 2 1 3 3 | 4 3 1 1 | 15 20 | (-) 1523 | -0.017748 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9968 Printed all single excitations greater than 0.199452 Printed all double excitations greater than 0.014799 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1680 Converging for 3 roots. Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 3 MULTIPLICITY 1 CC3 excitation energies with Omega= 0.586549 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2497156404 6.7951082342 2 0.5215382432 14.1917775172 3 0.5779251057 15.7261420951 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -124.129533618922707 @@ 3 2 -123.857711016077801 @@ 3 3 -123.801324153651251 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.7951 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.6212 % Double Excitation Contribution : 5.3788 % ||T1||/||T2|| : 4.1942 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 11 | | 0.952436 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 6 1 2 | 5 17 | 453 | -0.099835 | | 3 1 1 1 | 1 6 2 2 | 6 17 | 454 | -0.056419 | | 3 1 1 1 | 2 6 2 2 | 7 17 | 455 | 0.096616 | | 3 1 1 1 | 3 6 2 2 | 8 17 | 456 | 0.063090 | | 1 1 3 1 | 4 6 1 2 | 21 17 | 469 | 0.049661 | | 1 1 3 1 | 4 7 1 2 | 21 18 | 497 | -0.061012 | | 3 2 2 1 | 5 3 1 2 | 11 8 | 1327 | 0.063090 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9715 Printed all single excitations greater than 0.194547 Printed all double excitations greater than 0.046384 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.1918 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 86.8085 % Double Excitation Contribution : 13.1915 % ||T1||/||T2|| : 2.5653 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 2 3 | 12 | | 0.901167 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 6 2 2 | 6 17 | 454 | -0.296185 | | 1 1 3 1 | 4 6 1 2 | 21 17 | 469 | 0.079621 | | 1 1 3 1 | 3 7 1 2 | 20 18 | 496 | -0.093175 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9565 Printed all single excitations greater than 0.186342 Printed all double excitations greater than 0.072640 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.7261 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 80.4725 % Double Excitation Contribution : 19.5275 % ||T1||/||T2|| : 2.0300 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 6 | | 0.842197 | | 3 1 | 2 2 | 7 | | -0.189834 | | 3 1 | 2 3 | 12 | | 0.187473 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 10 1 1 | 2 10 | 254 | -0.099509 | | 3 1 1 1 | 5 6 1 2 | 5 17 | 453 | 0.107363 | | 4 1 2 1 | 1 6 1 2 | 16 17 | 464 | -0.129910 | | 1 1 3 1 | 8 9 1 1 | 25 9 | 249 | -0.090825 | | 1 1 3 1 | 4 6 1 2 | 21 17 | 469 | -0.244253 | | 4 2 1 1 | 1 2 2 3 | 3 12 | 1383 | -0.138504 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9518 Printed all single excitations greater than 0.179413 Printed all double excitations greater than 0.088380 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= 0.577925 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.249738 6.795729 2 0.521557 14.192279 3 0.577979 15.727610 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 -123.801270196754118 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.7957 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.6223 % Double Excitation Contribution : 5.3777 % ||T1||/||T2|| : 4.1947 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 11 | | 0.952435 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 6 1 2 | 5 17 | 453 | -0.099832 | | 3 1 1 1 | 1 6 2 2 | 6 17 | 454 | -0.056416 | | 3 1 1 1 | 2 6 2 2 | 7 17 | 455 | 0.096620 | | 3 1 1 1 | 3 6 2 2 | 8 17 | 456 | 0.063092 | | 1 1 3 1 | 4 6 1 2 | 21 17 | 469 | 0.049621 | | 1 1 3 1 | 4 7 1 2 | 21 18 | 497 | -0.061013 | | 3 2 2 1 | 5 3 1 2 | 11 8 | 1327 | 0.063092 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9715 Printed all single excitations greater than 0.194548 Printed all double excitations greater than 0.046380 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.1923 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 86.8118 % Double Excitation Contribution : 13.1882 % ||T1||/||T2|| : 2.5656 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 2 3 | 12 | | 0.901201 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 6 2 2 | 6 17 | 454 | -0.296210 | | 1 1 3 1 | 4 6 1 2 | 21 17 | 469 | 0.079471 | | 1 1 3 1 | 3 7 1 2 | 20 18 | 496 | -0.093193 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9565 Printed all single excitations greater than 0.186346 Printed all double excitations greater than 0.072631 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.7276 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 80.5282 % Double Excitation Contribution : 19.4718 % ||T1||/||T2|| : 2.0336 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 6 | | 0.842560 | | 3 1 | 2 2 | 7 | | -0.189837 | | 3 1 | 2 3 | 12 | | 0.187281 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 10 1 1 | 2 10 | 254 | -0.099426 | | 3 1 1 1 | 5 6 1 2 | 5 17 | 453 | 0.107309 | | 4 1 2 1 | 1 6 1 2 | 16 17 | 464 | -0.129538 | | 1 1 3 1 | 8 9 1 1 | 25 9 | 249 | -0.090720 | | 1 1 3 1 | 4 6 1 2 | 21 17 | 469 | -0.243776 | | 4 2 1 1 | 1 2 2 3 | 3 12 | 1383 | -0.138248 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9518 Printed all single excitations greater than 0.179475 Printed all double excitations greater than 0.088254 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= 0.521557 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.249892 6.799906 2 0.521683 14.195705 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= 0.521683 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.249892 6.799898 2 0.521682 14.195699 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 -123.857566922288171 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.7999 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.6358 % Double Excitation Contribution : 5.3642 % ||T1||/||T2|| : 4.2003 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 11 | | 0.952465 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 6 1 2 | 5 17 | 453 | -0.099704 | | 3 1 1 1 | 1 6 2 2 | 6 17 | 454 | -0.056342 | | 3 1 1 1 | 2 6 2 2 | 7 17 | 455 | 0.096575 | | 3 1 1 1 | 3 6 2 2 | 8 17 | 456 | 0.063084 | | 1 1 3 1 | 4 6 1 2 | 21 17 | 469 | 0.049349 | | 1 1 3 1 | 4 7 1 2 | 21 18 | 497 | -0.061014 | | 3 2 2 1 | 5 3 1 2 | 11 8 | 1327 | 0.063084 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9715 Printed all single excitations greater than 0.194562 Printed all double excitations greater than 0.046321 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.1957 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 86.8731 % Double Excitation Contribution : 13.1269 % ||T1||/||T2|| : 2.5725 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 2 3 | 12 | | 0.901536 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 6 2 2 | 6 17 | 454 | -0.296006 | | 1 1 3 1 | 4 6 1 2 | 21 17 | 469 | 0.078308 | | 1 1 3 1 | 3 7 1 2 | 20 18 | 496 | -0.093010 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9566 Printed all single excitations greater than 0.186411 Printed all double excitations greater than 0.072462 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.249892 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.250535 6.817405 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.250535 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.250534 6.817372 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 -124.128715444450265 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.8174 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.6918 % Double Excitation Contribution : 5.3082 % ||T1||/||T2|| : 4.2236 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 11 | | 0.952590 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 6 1 2 | 5 17 | 453 | -0.099058 | | 3 1 1 1 | 1 6 2 2 | 6 17 | 454 | -0.056195 | | 3 1 1 1 | 2 6 2 2 | 7 17 | 455 | 0.096410 | | 3 1 1 1 | 3 6 2 2 | 8 17 | 456 | 0.063082 | | 1 1 3 1 | 4 6 1 2 | 21 17 | 469 | 0.048223 | | 1 1 3 1 | 4 7 1 2 | 21 18 | 497 | -0.060977 | | 3 2 2 1 | 5 3 1 2 | 11 8 | 1327 | 0.063082 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9714 Printed all single excitations greater than 0.194619 Printed all double excitations greater than 0.046079 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 3332 Converging for 3 roots. Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 3 MULTIPLICITY 3 CC3 excitation energies with Omega= 0.559311 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1416917714 3.8556292318 2 0.5123183124 13.9408904377 3 0.5522457006 15.0273699362 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -124.237557487892474 @@ 3 2 -123.866930946879734 @@ 3 3 -123.827003558766862 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.8556 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4407 % Double Excitation Contribution (+/-): 0.0725 % / 0.4868 % ||T1||/||T2|| : 13.3342 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 11 | | 0.957979 | | 3 1 | 2 3 | 12 | | -0.270966 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 6 1 2 | 5 17 | (-) 453 | 0.022883 | | 3 1 1 1 | 1 6 2 2 | 6 17 | (-) 454 | 0.027829 | | 3 1 1 1 | 2 6 2 2 | 7 17 | (-) 455 | -0.020566 | | 4 1 2 1 | 1 6 1 2 | 16 17 | (-) 464 | -0.017191 | | 4 2 1 1 | 1 2 2 3 | 3 12 | (-) 1383 | -0.018346 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9967 Printed all single excitations greater than 0.199440 Printed all double excitations greater than 0.014957 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.9409 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8920 % Double Excitation Contribution (+/-): 0.1312 % / 0.9768 % ||T1||/||T2|| : 9.4475 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 11 | | 0.257296 | | 3 1 | 2 3 | 12 | | 0.957587 | +-----------------------------------------------------------------------------+ | 4 1 2 1 | 1 6 1 2 | 16 17 | (-) 464 | -0.023608 | | 4 1 2 1 | 2 6 1 2 | 17 17 | (-) 465 | 0.026818 | | 1 1 3 1 | 5 6 1 2 | 22 17 | (-) 470 | 0.041965 | | 1 1 3 1 | 3 7 1 2 | 20 18 | (-) 496 | 0.038067 | | 1 1 3 1 | 4 7 1 2 | 21 18 | (-) 497 | 0.034192 | | 1 1 3 1 | 5 7 1 2 | 22 18 | (-) 498 | -0.026990 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9948 Printed all single excitations greater than 0.198889 Printed all double excitations greater than 0.021052 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.0274 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.0331 % Double Excitation Contribution (+/-): 2.3493 % / 7.6176 % ||T1||/||T2|| : 3.0055 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 6 | | 0.909423 | | 3 1 | 2 2 | 7 | | -0.249700 | +-----------------------------------------------------------------------------+ | 4 1 2 1 | 1 6 1 2 | 16 17 | (-) 464 | 0.132144 | | 4 2 1 1 | 1 2 2 3 | 3 12 | (+) 1383 | 0.120215 | | 4 2 1 1 | 1 2 2 3 | 3 12 | (-) 1383 | 0.177311 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9761 Printed all single excitations greater than 0.189772 Printed all double excitations greater than 0.063141 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= 0.552246 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.141702 3.855913 2 0.512329 13.941195 3 0.552315 15.029242 Converged root to diff. -0.000069 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 3 -123.826934748079637 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.8559 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4409 % Double Excitation Contribution (+/-): 0.0725 % / 0.4867 % ||T1||/||T2|| : 13.3358 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 11 | | 0.957975 | | 3 1 | 2 3 | 12 | | -0.270983 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 6 1 2 | 5 17 | (-) 453 | 0.022884 | | 3 1 1 1 | 1 6 2 2 | 6 17 | (-) 454 | 0.027829 | | 3 1 1 1 | 2 6 2 2 | 7 17 | (-) 455 | -0.020566 | | 4 1 2 1 | 1 6 1 2 | 16 17 | (-) 464 | -0.017180 | | 4 2 1 1 | 1 2 2 3 | 3 12 | (-) 1383 | -0.018333 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9967 Printed all single excitations greater than 0.199440 Printed all double excitations greater than 0.014955 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.9412 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8925 % Double Excitation Contribution (+/-): 0.1311 % / 0.9764 % ||T1||/||T2|| : 9.4494 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 11 | | 0.257347 | | 3 1 | 2 3 | 12 | | 0.957566 | +-----------------------------------------------------------------------------+ | 4 1 2 1 | 1 6 1 2 | 16 17 | (-) 464 | -0.023548 | | 4 1 2 1 | 2 6 1 2 | 17 17 | (-) 465 | 0.026802 | | 1 1 3 1 | 5 6 1 2 | 22 17 | (-) 470 | 0.041965 | | 1 1 3 1 | 3 7 1 2 | 20 18 | (-) 496 | 0.038069 | | 1 1 3 1 | 4 7 1 2 | 21 18 | (-) 497 | 0.034193 | | 1 1 3 1 | 5 7 1 2 | 22 18 | (-) 498 | -0.026992 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9948 Printed all single excitations greater than 0.198889 Printed all double excitations greater than 0.021048 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.0292 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.1434 % Double Excitation Contribution (+/-): 2.3244 % / 7.5322 % ||T1||/||T2|| : 3.0241 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 6 | | 0.909974 | | 3 1 | 2 2 | 7 | | -0.249878 | +-----------------------------------------------------------------------------+ | 4 1 2 1 | 1 6 1 2 | 16 17 | (-) 464 | 0.131241 | | 4 2 1 1 | 1 2 2 3 | 3 12 | (+) 1383 | 0.119318 | | 4 2 1 1 | 1 2 2 3 | 3 12 | (-) 1383 | 0.175953 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9762 Printed all single excitations greater than 0.189888 Printed all double excitations greater than 0.062791 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= 0.512329 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.141767 3.857667 2 0.512431 13.943970 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= 0.512431 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.141767 3.857663 2 0.512431 13.943966 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 -123.866817922036574 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.8577 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4419 % Double Excitation Contribution (+/-): 0.0723 % / 0.4858 % ||T1||/||T2|| : 13.3481 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 11 | | 0.957949 | | 3 1 | 2 3 | 12 | | -0.271087 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 6 1 2 | 5 17 | (-) 453 | 0.022870 | | 3 1 1 1 | 1 6 2 2 | 6 17 | (-) 454 | 0.027820 | | 3 1 1 1 | 2 6 2 2 | 7 17 | (-) 455 | -0.020559 | | 4 1 2 1 | 1 6 1 2 | 16 17 | (-) 464 | -0.017133 | | 4 2 1 1 | 1 2 2 3 | 3 12 | (-) 1383 | -0.018296 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9967 Printed all single excitations greater than 0.199441 Printed all double excitations greater than 0.014941 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.9440 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8984 % Double Excitation Contribution (+/-): 0.1299 % / 0.9717 % ||T1||/||T2|| : 9.4749 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 11 | | 0.257613 | | 3 1 | 2 3 | 12 | | 0.957517 | +-----------------------------------------------------------------------------+ | 4 1 2 1 | 1 6 1 2 | 16 17 | (-) 464 | -0.023382 | | 4 1 2 1 | 2 6 1 2 | 17 17 | (-) 465 | 0.026667 | | 1 1 3 1 | 5 6 1 2 | 22 17 | (-) 470 | 0.041790 | | 1 1 3 1 | 3 7 1 2 | 20 18 | (-) 496 | 0.038029 | | 1 1 3 1 | 4 7 1 2 | 21 18 | (-) 497 | 0.034183 | | 1 1 3 1 | 5 7 1 2 | 22 18 | (-) 498 | -0.026987 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9948 Printed all single excitations greater than 0.198895 Printed all double excitations greater than 0.020992 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.141767 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.142283 3.871717 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.142283 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.142283 3.871705 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 -124.236966727601541 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.8717 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4525 % Double Excitation Contribution (+/-): 0.0706 % / 0.4769 % ||T1||/||T2|| : 13.4772 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 11 | | 0.957758 | | 3 1 | 2 3 | 12 | | -0.271893 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 6 1 2 | 5 17 | (-) 453 | 0.022675 | | 3 1 1 1 | 1 6 2 2 | 6 17 | (-) 454 | 0.027740 | | 3 1 1 1 | 2 6 2 2 | 7 17 | (-) 455 | -0.020488 | | 4 1 2 1 | 1 6 1 2 | 16 17 | (-) 464 | -0.016585 | | 4 2 1 1 | 1 2 2 3 | 3 12 | (-) 1383 | -0.017748 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9968 Printed all single excitations greater than 0.199452 Printed all double excitations greater than 0.014799 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1488 Converging for 3 roots. Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 4 MULTIPLICITY 1 CC3 excitation energies with Omega= 0.499901 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4276650748 11.6373586647 2 0.4730900380 12.8734347896 3 0.4881625776 13.2835794567 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -123.951584184482357 @@ 4 2 -123.906159221334804 @@ 4 3 -123.891086681698226 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.6374 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 23.0664 % Double Excitation Contribution : 76.9336 % ||T1||/||T2|| : 0.5476 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 12 | | 0.310496 | | 3 2 | 1 1 | 7 | | 0.310496 | | 4 1 | 1 3 | 5 | | 0.161060 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 3 | 11 11 | 291 | 0.794338 | | 3 2 1 1 | 2 1 3 3 | 12 11 | 292 | -0.230230 | | 3 2 1 1 | 1 2 3 3 | 11 12 | 319 | -0.230230 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9776 Printed all single excitations greater than 0.096055 Printed all double excitations greater than 0.175424 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.8734 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.5909 % Double Excitation Contribution : 8.4091 % ||T1||/||T2|| : 3.3003 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 12 | | -0.655999 | | 3 2 | 1 1 | 7 | | 0.655999 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 8 2 2 | 4 19 | 1076 | -0.086293 | | 3 1 2 1 | 3 7 1 2 | 9 18 | 1065 | 0.061025 | | 3 1 2 1 | 3 8 1 2 | 9 19 | 1081 | -0.086293 | | 3 1 2 1 | 5 10 1 3 | 11 32 | 1291 | 0.086293 | | 2 1 3 1 | 5 9 1 3 | 16 31 | 1280 | -0.061025 | | 2 1 3 1 | 5 10 1 3 | 16 32 | 1296 | 0.086293 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9476 Printed all single excitations greater than 0.191406 Printed all double excitations greater than 0.057997 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.2836 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 70.0647 % Double Excitation Contribution : 29.9353 % ||T1||/||T2|| : 1.5299 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 12 | | 0.570471 | | 3 2 | 1 1 | 7 | | 0.570471 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 3 | 11 11 | 291 | -0.437033 | | 3 2 1 1 | 2 1 3 3 | 12 11 | 292 | 0.123576 | | 3 2 1 1 | 1 2 3 3 | 11 12 | 319 | 0.123576 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9340 Printed all single excitations greater than 0.167409 Printed all double excitations greater than 0.109426 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= 0.488163 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.427772 11.640270 2 0.473108 12.873935 3 0.488203 13.284688 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 -123.891045928371355 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 : 23.1181 % Double Excitation Contribution : 76.8819 % ||T1||/||T2|| : 0.5484 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 12 | | 0.310885 | | 3 2 | 1 1 | 7 | | 0.310885 | | 4 1 | 1 3 | 5 | | 0.161066 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 3 | 11 11 | 291 | 0.794036 | | 3 2 1 1 | 2 1 3 3 | 12 11 | 292 | -0.230187 | | 3 2 1 1 | 1 2 3 3 | 11 12 | 319 | -0.230187 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9776 Printed all single excitations greater than 0.096163 Printed all double excitations greater than 0.175365 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.8739 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.6058 % Double Excitation Contribution : 8.3942 % ||T1||/||T2|| : 3.3035 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 12 | | -0.656056 | | 3 2 | 1 1 | 7 | | 0.656056 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 8 2 2 | 4 19 | 1076 | -0.086162 | | 3 1 2 1 | 3 7 1 2 | 9 18 | 1065 | 0.060963 | | 3 1 2 1 | 3 8 1 2 | 9 19 | 1081 | -0.086162 | | 3 1 2 1 | 5 10 1 3 | 11 32 | 1291 | 0.086162 | | 2 1 3 1 | 5 9 1 3 | 16 31 | 1280 | -0.060963 | | 2 1 3 1 | 5 10 1 3 | 16 32 | 1296 | 0.086162 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9476 Printed all single excitations greater than 0.191422 Printed all double excitations greater than 0.057946 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.2847 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 70.0214 % Double Excitation Contribution : 29.9786 % ||T1||/||T2|| : 1.5283 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 12 | | 0.570292 | | 3 2 | 1 1 | 7 | | 0.570292 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 3 | 11 11 | 291 | -0.437607 | | 3 2 1 1 | 2 1 3 3 | 12 11 | 292 | 0.123784 | | 3 2 1 1 | 1 2 3 3 | 11 12 | 319 | 0.123784 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9341 Printed all single excitations greater than 0.167358 Printed all double excitations greater than 0.109505 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= 0.473108 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.427909 11.644008 2 0.473133 12.874611 Converged root to diff. -0.000025 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -123.906115986050580 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.6440 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 23.1564 % Double Excitation Contribution : 76.8436 % ||T1||/||T2|| : 0.5489 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 12 | | 0.311158 | | 3 2 | 1 1 | 7 | | 0.311158 | | 4 1 | 1 3 | 5 | | 0.161154 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 3 | 11 11 | 291 | 0.793813 | | 3 2 1 1 | 2 1 3 3 | 12 11 | 292 | -0.230225 | | 3 2 1 1 | 1 2 3 3 | 11 12 | 319 | -0.230225 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9776 Printed all single excitations greater than 0.096242 Printed all double excitations greater than 0.175321 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.8746 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.6253 % Double Excitation Contribution : 8.3747 % ||T1||/||T2|| : 3.3077 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 12 | | -0.656131 | | 3 2 | 1 1 | 7 | | 0.656131 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 8 2 2 | 4 19 | 1076 | -0.085996 | | 3 1 2 1 | 3 7 1 2 | 9 18 | 1065 | 0.060868 | | 3 1 2 1 | 3 8 1 2 | 9 19 | 1081 | -0.085996 | | 3 1 2 1 | 5 10 1 3 | 11 32 | 1291 | 0.085996 | | 2 1 3 1 | 5 9 1 3 | 16 31 | 1280 | -0.060868 | | 2 1 3 1 | 5 10 1 3 | 16 32 | 1296 | 0.085996 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9476 Printed all single excitations greater than 0.191442 Printed all double excitations greater than 0.057878 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.427909 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.428300 11.654632 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.428300 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.428297 11.654544 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 -123.950952648349229 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.6545 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 23.3901 % Double Excitation Contribution : 76.6099 % ||T1||/||T2|| : 0.5526 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 12 | | 0.312941 | | 3 2 | 1 1 | 7 | | 0.312941 | | 4 1 | 1 3 | 5 | | 0.161090 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 3 | 11 11 | 291 | 0.792478 | | 3 2 1 1 | 2 1 3 3 | 12 11 | 292 | -0.229997 | | 3 2 1 1 | 1 2 3 3 | 11 12 | 319 | -0.229997 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9776 Printed all single excitations greater than 0.096727 Printed all double excitations greater than 0.175054 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 2960 Converging for 3 roots. Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 4 MULTIPLICITY 3 CC3 excitation energies with Omega= 0.489846 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4080350002 11.1031971613 2 0.4594154110 12.5013292617 3 0.4811704208 13.0933131920 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -123.971214259135792 @@ 4 2 -123.919833848288661 @@ 4 3 -123.898078838481567 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.1032 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 34.1167 % Double Excitation Contribution (+/-): 1.3848 % / 64.4986 % ||T1||/||T2|| : 0.7196 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 12 | | 0.401003 | | 3 2 | 1 1 | 7 | | -0.401003 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 3 | 11 11 | (-) 291 | 0.725065 | | 3 2 1 1 | 2 1 3 3 | 12 11 | (-) 292 | -0.218926 | | 3 2 1 1 | 1 2 3 3 | 11 12 | (-) 319 | -0.218926 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9712 Printed all single excitations greater than 0.116819 Printed all double excitations greater than 0.162337 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.5013 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.4064 % Double Excitation Contribution (+/-): 0.5785 % / 2.0151 % ||T1||/||T2|| : 6.1284 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 12 | | 0.674364 | | 3 2 | 1 1 | 7 | | 0.674364 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 8 2 2 | 4 19 | (-) 1076 | 0.042276 | | 3 1 2 1 | 3 8 1 2 | 9 19 | (-) 1081 | 0.035656 | | 3 1 2 1 | 5 10 1 3 | 11 32 | (-) 1291 | 0.035656 | | 2 1 3 1 | 5 10 1 3 | 16 32 | (-) 1296 | 0.042276 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9569 Printed all single excitations greater than 0.197389 Printed all double excitations greater than 0.032209 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.0933 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.4446 % Double Excitation Contribution (+/-): 0.6187 % / 5.9367 % ||T1||/||T2|| : 3.7755 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 12 | | 0.662473 | | 3 2 | 1 1 | 7 | | -0.662473 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 3 | 11 11 | (-) 291 | -0.169063 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9520 Printed all single excitations greater than 0.193334 Printed all double excitations greater than 0.051207 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= 0.481170 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.408129 11.105758 2 0.459424 12.501559 3 0.481195 13.093976 Converged root to diff. -0.000024 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -123.898054483131205 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.1058 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 34.1751 % Double Excitation Contribution (+/-): 1.3832 % / 64.4417 % ||T1||/||T2|| : 0.7205 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 12 | | 0.401345 | | 3 2 | 1 1 | 7 | | -0.401345 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 3 | 11 11 | (-) 291 | 0.724733 | | 3 2 1 1 | 2 1 3 3 | 12 11 | (-) 292 | -0.218851 | | 3 2 1 1 | 1 2 3 3 | 11 12 | (-) 319 | -0.218851 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9712 Printed all single excitations greater than 0.116919 Printed all double excitations greater than 0.162265 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.5016 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.4094 % Double Excitation Contribution (+/-): 0.5779 % / 2.0127 % ||T1||/||T2|| : 6.1319 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 12 | | 0.674376 | | 3 2 | 1 1 | 7 | | 0.674376 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 8 2 2 | 4 19 | (-) 1076 | 0.042231 | | 3 1 2 1 | 3 8 1 2 | 9 19 | (-) 1081 | 0.035617 | | 3 1 2 1 | 5 10 1 3 | 11 32 | (-) 1291 | 0.035617 | | 2 1 3 1 | 5 10 1 3 | 16 32 | (-) 1296 | 0.042231 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9569 Printed all single excitations greater than 0.197392 Printed all double excitations greater than 0.032191 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.0940 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.4393 % Double Excitation Contribution (+/-): 0.6182 % / 5.9425 % ||T1||/||T2|| : 3.7739 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 12 | | 0.662456 | | 3 2 | 1 1 | 7 | | -0.662456 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 3 | 11 11 | (-) 291 | -0.169268 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9520 Printed all single excitations greater than 0.193328 Printed all double excitations greater than 0.051228 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= 0.459424 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.408356 11.111942 2 0.459437 12.501916 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 -123.919812277559203 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.1119 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 34.3226 % Double Excitation Contribution (+/-): 1.3752 % / 64.3023 % ||T1||/||T2|| : 0.7229 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 12 | | 0.402210 | | 3 2 | 1 1 | 7 | | -0.402210 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 3 | 11 11 | (-) 291 | 0.723953 | | 3 2 1 1 | 2 1 3 3 | 12 11 | (-) 292 | -0.218684 | | 3 2 1 1 | 1 2 3 3 | 11 12 | (-) 319 | -0.218684 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9712 Printed all single excitations greater than 0.117171 Printed all double excitations greater than 0.162083 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.5019 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.4181 % Double Excitation Contribution (+/-): 0.5764 % / 2.0055 % ||T1||/||T2|| : 6.1425 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 12 | | 0.674413 | | 3 2 | 1 1 | 7 | | 0.674413 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 8 2 2 | 4 19 | (-) 1076 | 0.042096 | | 3 1 2 1 | 3 8 1 2 | 9 19 | (-) 1081 | 0.035484 | | 3 1 2 1 | 5 10 1 3 | 11 32 | (-) 1291 | 0.035484 | | 2 1 3 1 | 5 10 1 3 | 16 32 | (-) 1296 | 0.042096 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9569 Printed all single excitations greater than 0.197401 Printed all double excitations greater than 0.032137 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.408356 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.408890 11.126456 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.408890 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.408886 11.126367 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 -123.970362768618145 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.1264 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 34.6625 % Double Excitation Contribution (+/-): 1.3607 % / 63.9768 % ||T1||/||T2|| : 0.7284 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 12 | | 0.404193 | | 3 2 | 1 1 | 7 | | -0.404193 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 3 | 11 11 | (-) 291 | 0.722094 | | 3 2 1 1 | 2 1 3 3 | 12 11 | (-) 292 | -0.218284 | | 3 2 1 1 | 1 2 3 3 | 11 12 | (-) 319 | -0.218284 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9713 Printed all single excitations greater than 0.117750 Printed all double excitations greater than 0.161663 ******************************************************************************* ******************************************************************************* * * * * * SUMMARY OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* Total SCF energy: -124.1055208980 Total MP2 energy: -124.3572046533 Total CC2 energy: -124.3617343727 +=============================================================================+ | sym. | Exci. | CC2 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.3934844 | 10.70725 | 86359.834 | 97.52 | | ^1A1 | 2 | 0.4700018 | 12.78940 | 103153.461 | 95.45 | | ^1A1 | 3 | 0.5262926 | 14.32115 | 115507.879 | 93.55 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.3478092 | 9.46437 | 76335.289 | 99.51 | | ^3A1 | 2 | 0.4389251 | 11.94376 | 96332.929 | 98.50 | | ^3A1 | 3 | 0.4554088 | 12.39230 | 99950.685 | 98.35 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.2525283 | 6.87164 | 55423.549 | 97.58 | | ^1B1 | 2 | 0.5355123 | 14.57203 | 117531.370 | 97.11 | | ^1B1 | 3 | 0.5789521 | 15.75409 | 127065.296 | 94.41 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.1348050 | 3.66823 | 29586.276 | 99.74 | | ^3B1 | 2 | 0.5100469 | 13.87908 | 111942.355 | 99.67 | | ^3B1 | 3 | 0.5518183 | 15.01574 | 121110.108 | 98.12 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.2525283 | 6.87164 | 55423.549 | 97.58 | | ^1B2 | 2 | 0.5355123 | 14.57203 | 117531.370 | 97.11 | | ^1B2 | 3 | 0.5789521 | 15.75409 | 127065.296 | 94.41 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.1348050 | 3.66823 | 29586.276 | 99.74 | | ^3B2 | 2 | 0.5100469 | 13.87908 | 111942.355 | 99.67 | | ^3B2 | 3 | 0.5518183 | 15.01574 | 121110.108 | 98.12 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.4693801 | 12.77248 | 103017.025 | 94.71 | | ^1A2 | 2 | 0.4700032 | 12.78944 | 103153.773 | 94.08 | | ^1A2 | 3 | 0.8203209 | 22.32207 | 180039.630 | 93.24 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.4554088 | 12.39230 | 99950.670 | 98.35 | | ^3A2 | 2 | 0.4678265 | 12.73021 | 102676.058 | 98.12 | | ^3A2 | 3 | 0.8200984 | 22.31601 | 179990.802 | 97.72 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -123.9682500142 2 ^1A1 -123.8917326197 3 ^1A1 -123.8354417460 1 ^3A1 -124.0139252014 2 ^3A1 -123.9228092467 3 ^3A1 -123.9063255384 1 ^1B1 -124.1092061017 2 ^1B1 -123.8262220445 3 ^1B1 -123.7827822784 1 ^3B1 -124.2269293785 2 ^3B1 -123.8516874680 3 ^3B1 -123.8099161149 1 ^1B2 -124.1092061017 2 ^1B2 -123.8262220445 3 ^1B2 -123.7827822784 1 ^3B2 -124.2269293785 2 ^3B2 -123.8516874680 3 ^3B2 -123.8099161149 1 ^1A2 -123.8923542651 2 ^1A2 -123.8917311944 3 ^1A2 -123.5414134498 1 ^3A2 -123.9063256076 2 ^3A2 -123.8939078265 3 ^3A2 -123.5416359297 Total SCF energy: -124.1055208980 Total RSTAR energy: -124.3617343727 Total CCSD energy: -124.3725304037 +=============================================================================+ | sym. | Exci. | CCSD Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.3962957 | 10.78375 | 86976.844 | 95.15 | | ^1A1 | 2 | 0.4461150 | 12.13941 | 97910.926 | 55.89 | | ^1A1 | 3 | 0.4999005 | 13.60298 | 109715.469 | 63.39 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.3541247 | 9.63622 | 77721.384 | 99.08 | | ^3A1 | 2 | 0.4406036 | 11.98943 | 96701.321 | 98.32 | | ^3A1 | 3 | 0.4589434 | 12.48849 | 100726.438 | 98.20 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.2527445 | 6.87753 | 55471.005 | 95.18 | | ^1B1 | 2 | 0.5248196 | 14.28107 | 115184.581 | 88.78 | | ^1B1 | 3 | 0.5865487 | 15.96080 | 128732.551 | 90.89 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.1425512 | 3.87902 | 31286.375 | 99.53 | | ^3B1 | 2 | 0.5154426 | 14.02591 | 113126.580 | 99.16 | | ^3B1 | 3 | 0.5593108 | 15.21962 | 122754.537 | 97.85 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.2527445 | 6.87753 | 55471.005 | 95.18 | | ^1B2 | 2 | 0.5248196 | 14.28107 | 115184.581 | 88.78 | | ^1B2 | 3 | 0.5865487 | 15.96080 | 128732.551 | 90.89 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.1425512 | 3.87902 | 31286.375 | 99.53 | | ^3B2 | 2 | 0.5154426 | 14.02591 | 113126.580 | 99.16 | | ^3B2 | 3 | 0.5593108 | 15.21962 | 122754.537 | 97.85 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.4461151 | 12.13941 | 97910.948 | 42.95 | | ^1A2 | 2 | 0.4742347 | 12.90458 | 104082.482 | 94.21 | | ^1A2 | 3 | 0.4999005 | 13.60299 | 109715.484 | 50.90 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.4326723 | 11.77361 | 94960.586 | 60.21 | | ^3A2 | 2 | 0.4589418 | 12.48844 | 100726.072 | 98.20 | | ^3A2 | 3 | 0.4898461 | 13.32939 | 107508.783 | 87.82 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -123.9762347400 2 ^1A1 -123.9264153939 3 ^1A1 -123.8726299409 1 ^3A1 -124.0184057184 2 ^3A1 -123.9319267626 3 ^3A1 -123.9135869775 1 ^1B1 -124.1197859050 2 ^1B1 -123.8477108303 3 ^1B1 -123.7859817373 1 ^3B1 -124.2299791885 2 ^3B1 -123.8570877727 3 ^3B1 -123.8132195739 1 ^1B2 -124.1197859050 2 ^1B2 -123.8477108303 3 ^1B2 -123.7859817373 1 ^3B2 -124.2299791885 2 ^3B2 -123.8570877727 3 ^3B2 -123.8132195739 1 ^1A2 -123.9264152951 2 ^1A2 -123.8982957195 3 ^1A2 -123.8726298704 1 ^3A2 -123.9398581339 2 ^3A2 -123.9135886455 3 ^3A2 -123.8826843407 Total SCF energy: -124.1055208980 Total RSTAR energy: -124.3725304037 Total CC3 energy: -124.3792492593 +=============================================================================+ | sym. | Exci. | CC3 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.3896526 | 10.60299 | 85518.856 | 94.18 | | ^1A1 | 2 | 0.4282945 | 11.65449 | 93999.783 | 34.33 | | ^1A1 | 3 | 0.4882053 | 13.28474 | 107148.681 | 78.60 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.3478979 | 9.46678 | 76354.754 | 98.87 | | ^3A1 | 2 | 0.4423868 | 12.03796 | 97092.669 | 97.63 | | ^3A1 | 3 | 0.4594454 | 12.50215 | 100836.612 | 97.42 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.2505338 | 6.81737 | 54985.816 | 94.69 | | ^1B1 | 2 | 0.5216823 | 14.19570 | 114496.038 | 86.87 | | ^1B1 | 3 | 0.5779791 | 15.72761 | 126851.741 | 80.53 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.1422825 | 3.87170 | 31227.406 | 99.45 | | ^3B1 | 2 | 0.5124313 | 13.94397 | 112465.678 | 98.90 | | ^3B1 | 3 | 0.5523145 | 15.02924 | 121219.023 | 90.14 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.2505338 | 6.81737 | 54985.816 | 94.69 | | ^1B2 | 2 | 0.5216823 | 14.19570 | 114496.038 | 86.87 | | ^1B2 | 3 | 0.5779791 | 15.72761 | 126851.741 | 80.53 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.1422825 | 3.87170 | 31227.406 | 99.45 | | ^3B2 | 2 | 0.5124313 | 13.94397 | 112465.678 | 98.90 | | ^3B2 | 3 | 0.5523145 | 15.02924 | 121219.023 | 90.14 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.4282966 | 11.65454 | 94000.240 | 23.39 | | ^1A2 | 2 | 0.4731333 | 12.87461 | 103840.750 | 91.63 | | ^1A2 | 3 | 0.4882033 | 13.28469 | 107148.245 | 70.02 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.4088865 | 11.12637 | 89740.211 | 34.66 | | ^3A2 | 2 | 0.4594370 | 12.50192 | 100834.761 | 97.42 | | ^3A2 | 3 | 0.4811948 | 13.09398 | 105610.045 | 93.44 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -123.9895966786 2 ^1A1 -123.9509547322 3 ^1A1 -123.8910439423 1 ^3A1 -124.0313513999 2 ^3A1 -123.9368625063 3 ^3A1 -123.9198038446 1 ^1B1 -124.1287154445 2 ^1B1 -123.8575669223 3 ^1B1 -123.8012701968 1 ^3B1 -124.2369667276 2 ^3B1 -123.8668179220 3 ^3B1 -123.8269347481 1 ^1B2 -124.1287154445 2 ^1B2 -123.8575669223 3 ^1B2 -123.8012701968 1 ^3B2 -124.2369667276 2 ^3B2 -123.8668179220 3 ^3B2 -123.8269347481 1 ^1A2 -123.9509526483 2 ^1A2 -123.9061159861 3 ^1A2 -123.8910459284 1 ^3A2 -123.9703627686 2 ^3A2 -123.9198122776 3 ^3A2 -123.8980544831 1 a.u. = 27.21138 eV. 1 a.u. = 219474.62934 cm-1. ******************************************************************************* ******************************************************************************* * * * * * END OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* CPU and wall time for CC : 835.146 121.413 Date and time (Linux) : Wed Oct 9 15:40:23 2019 Host name : nazare076.cluster .-------------------------------------. | End of Coupled Cluster Section (CC) | `-------------------------------------' Total CPU time used in DALTON: 13 minutes 55 seconds Total wall time used in DALTON: 2 minutes 1 second Date and time (Linux) : Wed Oct 9 15:40:23 2019 Host name : nazare076.cluster