************************************************************************ *************** 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 15:38:40 2019 Host name : nazare063.cluster * Work memory size : 6400000000 = 47.684 gigabytes. * Directories for basis set searches: 1) /home/CEISAM/jacquemin-d/TITOU/BF/DZ-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 2.600 ******************************************************************* *********** 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 0.95389468 Isotope 1 5 : 0.00000000 0.00000000 -1.64610532 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 -1.6461053207 F : 4 x 0.0000000000 5 y 0.0000000000 6 z 0.9538946793 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 : 1.375861 0.000000 Max interatomic separation is 1.3759 Angstrom ( 2.6000 Bohr) between atoms 2 and 1, "F " and "B ". Min YX interatomic separation is 1.3759 Angstrom ( 2.6000 Bohr) Bond distances (Angstrom): -------------------------- atom 1 atom 2 distance ------ ------ -------- bond distance: F B 1.375861 Principal moments of inertia (u*A**2) and principal axes -------------------------------------------------------- IA 0.000000 0.000000 0.000000 1.000000 IB 13.194506 0.000000 1.000000 0.000000 IC 13.194506 1.000000 0.000000 0.000000 Rotational constants -------------------- @ The molecule is linear. B = 38302.23 MHz ( 1.277625 cm-1) @ Nuclear repulsion energy : 17.307692307692 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 0.35452551 0.90111391 3.00579245 Threshold for neglecting two-electron integrals: 1.00D-12 HERMIT - Number of two-electron integrals written: 28697 ( 26.5% ) HERMIT - Megabytes written: 0.330 Total CPU time used in HERMIT: 0.09 seconds Total wall time used in HERMIT: 0.05 seconds .----------------------------------. | End of Integral Section (HERMIT) | `----------------------------------' .--------------------------------------------. | Starting in Wave Function Section (SIRIUS) | `--------------------------------------------' NCCEXCI for singlet: 3 3 3 3 NCCEXCI for triplet: 3 3 3 3 *** Output from Huckel module : Using EWMO model: T Using EHT model: F Number of Huckel orbitals each symmetry: 6 2 2 0 EWMO - Energy Weighted Maximum Overlap - is a Huckel type method, which normally is better than Extended Huckel Theory. Reference: Linderberg and Ohrn, Propagators in Quantum Chemistry (Wiley, 1973) Huckel EWMO eigenvalues for symmetry : 1 -26.384203 -7.700657 -1.704983 -0.801002 -0.404147 -0.190108 Huckel EWMO eigenvalues for symmetry : 2 -0.761039 -0.278861 Huckel EWMO eigenvalues for symmetry : 3 -0.761039 -0.278861 ********************************************************************** *SIRIUS* a direct, restricted step, second order MCSCF program * ********************************************************************** Date and time (Linux) : Wed Oct 9 15:38:40 2019 Host name : nazare063.cluster Title lines from ".mol" input file: CO/Scan Dalton Run w/o symmetry Print level on unit LUPRI = 2 is 0 Print level on unit LUW4 = 2 is 5 @ (Integral direct) CC calculation. @ This is a combination run starting with @ a restricted, closed shell Hartree-Fock calculation Initial molecular orbitals are obtained according to ".MOSTART EWMO " input option Wave function specification ============================ For the specification of the Coupled Cluster: see later. @ Wave function type --- CC --- @ Number of closed shell electrons 14 @ Number of electrons in active shells 0 @ Total charge of the molecule 0 @ Spin multiplicity and 2 M_S 1 0 @ Total number of symmetries 4 (point group: C2v) @ Reference state symmetry 1 (irrep name : A1 ) Orbital specifications ====================== @ Abelian symmetry species All | 1 2 3 4 @ | A1 B1 B2 A2 --- | --- --- --- --- @ Total number of orbitals 30 | 16 6 6 2 @ Number of basis functions 30 | 16 6 6 2 ** Automatic occupation of RHF orbitals ** -- Initial occupation of symmetries is determined from extended Huckel guess. -- Initial occupation of symmetries is : @ Occupied SCF orbitals 7 | 5 1 1 0 Maximum number of Fock iterations 0 Maximum number of DIIS iterations 60 Maximum number of QC-SCF iterations 60 Threshold for SCF convergence 1.00D-06 Changes of defaults for CC: --------------------------- -Iterative triple excitations included -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 -123.975762683 1.33D+00 -1.24D+02 5 1 1 0 Virial theorem: -V/T = 1.996871 @ MULPOP B 0.39; F -0.39; 1 Level shift: doubly occupied orbital energies shifted by -2.00D-01 ----------------------------------------------------------------------------- @ 2 -124.088383406 3.50D-01 -1.13D-01 5 1 1 0 Virial theorem: -V/T = 2.004958 @ MULPOP B 0.21; F -0.21; 2 Level shift: doubly occupied orbital energies shifted by -1.00D-01 ----------------------------------------------------------------------------- @ 3 -124.097987973 1.61D-01 -9.60D-03 5 1 1 0 Virial theorem: -V/T = 2.000528 @ MULPOP B 0.25; F -0.25; 3 Level shift: doubly occupied orbital energies shifted by -5.00D-02 ----------------------------------------------------------------------------- @ 4 -124.099807279 4.92D-02 -1.82D-03 5 1 1 0 Virial theorem: -V/T = 2.002620 @ MULPOP B 0.23; F -0.23; 4 Level shift: doubly occupied orbital energies shifted by -2.50D-02 ----------------------------------------------------------------------------- @ 5 -124.100080129 1.39D-02 -2.73D-04 5 1 1 0 Virial theorem: -V/T = 2.002161 @ MULPOP B 0.23; F -0.23; 5 Level shift: doubly occupied orbital energies shifted by -1.25D-02 ----------------------------------------------------------------------------- @ 6 -124.100112892 2.33D-03 -3.28D-05 5 1 1 0 Virial theorem: -V/T = 2.002165 @ MULPOP B 0.23; F -0.23; ----------------------------------------------------------------------------- @ 7 -124.100113636 2.32D-04 -7.45D-07 5 1 1 0 Virial theorem: -V/T = 2.002178 @ MULPOP B 0.23; F -0.23; ----------------------------------------------------------------------------- @ 8 -124.100113647 3.44D-05 -1.05D-08 5 1 1 0 Virial theorem: -V/T = 2.002176 @ MULPOP B 0.23; F -0.23; ----------------------------------------------------------------------------- @ 9 -124.100113647 4.25D-06 -1.26D-10 5 1 1 0 Virial theorem: -V/T = 2.002176 @ MULPOP B 0.23; F -0.23; ----------------------------------------------------------------------------- @ 10 -124.100113647 6.22D-07 -1.48D-12 5 1 1 0 @ *** DIIS converged in 10 iterations ! @ Converged SCF energy, gradient: -124.100113647130 6.22D-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 -26.35458034 -7.74259335 -1.64510202 -0.80358750 -0.41722937 0.23392873 0.43954114 0.63308125 0.87695295 1.11714496 1.64890113 1.67910469 2.29220002 3.94293103 4.35999999 8.08685195 2 B1 -0.69972498 0.08605979 0.46561390 0.99089425 1.54890288 4.08539784 3 B2 -0.69972498 0.08605979 0.46561390 0.99089425 1.54890288 4.08539784 4 A2 0.87695295 3.94293103 E(LUMO) : 0.08605979 au (symmetry 2) - E(HOMO) : -0.41722937 au (symmetry 1) ------------------------------------------ gap : 0.50328916 au --- Writing SIRIFC interface file CPU and wall time for SCF : 0.032 0.009 .-----------------------------------. | --- Final results from SIRIUS --- | `-----------------------------------' @ Spin multiplicity: 1 @ Spatial symmetry: 1 ( irrep A1 in C2v ) @ Total charge of molecule: 0 @ Final HF energy: -124.100113647130 @ Nuclear repulsion: 17.307692307692 @ Electronic energy: -141.407805954822 @ Final gradient norm: 0.000000622442 Date and time (Linux) : Wed Oct 9 15:38:40 2019 Host name : nazare063.cluster INFO: Sorry, plot of MOs with Molden is only implemented for spherical GTOs File label for MO orbitals: 9Oct19 FOCKDIIS (Only coefficients > 0.0100 are printed.) Molecular orbitals for symmetry species 1 (A1 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 B :s 0.0002 1.0007 -0.0148 -0.0023 0.0031 0.0801 0.5894 2 B :s 0.0007 0.0054 0.1585 -0.5050 -0.7915 0.1109 2.5788 3 B :s 0.0001 0.0002 -0.0687 0.2378 -0.1397 -0.7890 -3.4566 4 B :pz 0.0008 0.0077 0.1425 -0.3034 0.5031 -0.2371 -0.6115 5 B :pz 0.0000 -0.0040 -0.0636 0.1747 -0.1084 -1.0343 0.6642 6 B :dxx -0.0000 -0.0014 -0.0095 0.0102 -0.0078 0.0106 0.1779 7 B :dyy -0.0000 -0.0014 -0.0095 0.0102 -0.0078 0.0106 0.1779 8 B :dzz 0.0002 0.0006 0.0184 -0.0327 0.0302 0.0040 0.1946 9 F :s 1.0006 0.0003 -0.0038 0.0016 0.0007 -0.0337 0.0013 10 F :s 0.0037 0.0020 0.9414 0.2261 0.0816 0.2000 0.0434 11 F :s -0.0023 -0.0056 -0.0365 0.1043 0.0148 0.7254 0.0447 12 F :pz -0.0011 -0.0016 -0.0906 0.8394 -0.2640 -0.1543 0.0818 13 F :pz 0.0013 0.0034 0.0218 -0.0488 -0.0004 -0.1168 0.0259 14 F :dxx -0.0006 0.0002 -0.0012 0.0021 -0.0014 -0.0164 -0.0016 15 F :dyy -0.0006 0.0002 -0.0012 0.0021 -0.0014 -0.0164 -0.0016 16 F :dzz -0.0006 0.0003 0.0067 -0.0146 0.0031 -0.0114 -0.0028 Orbital 8 9 10 11 12 13 14 1 B :s 0.2638 -0.0000 0.3452 0.1973 0.1324 -0.2477 0.0000 2 B :s 1.3656 -0.0000 1.7625 -0.5136 1.9708 -0.7474 0.0000 3 B :s -1.4309 0.0000 -0.7038 -1.0392 0.0720 0.0448 -0.0000 4 B :pz 1.4727 -0.0000 1.5327 0.5659 -0.5313 -1.3750 0.0000 5 B :pz -1.4443 0.0000 -0.6138 -0.5291 0.0234 0.0730 0.0000 6 B :dxx 0.1509 -0.4993 -0.3766 0.5771 -0.4579 0.0067 -0.0378 7 B :dyy 0.1509 0.4993 -0.3766 0.5771 -0.4579 0.0067 0.0378 8 B :dzz -0.2160 -0.0000 0.6490 0.3255 -1.0654 -0.4868 -0.0000 9 F :s -0.0465 -0.0000 -0.0280 -0.0890 -0.0040 -0.7391 0.0000 10 F :s -0.2657 -0.0000 -0.4344 -0.3962 0.0649 -2.9041 0.0000 11 F :s 0.4977 0.0000 -0.8147 0.5034 0.7341 5.0541 -0.0000 12 F :pz 0.5567 -0.0000 -0.1462 -1.0525 -0.7856 0.1816 0.0000 13 F :pz -0.0770 -0.0000 1.2971 1.5990 0.4561 -1.1665 -0.0000 14 F :dxx -0.0203 -0.0101 -0.0179 -0.0267 -0.0117 -0.1089 0.5007 15 F :dyy -0.0203 0.0101 -0.0179 -0.0267 -0.0117 -0.1089 -0.5007 16 F :dzz 0.0105 0.0000 0.0118 -0.0164 0.0307 -0.2350 -0.0000 Orbital 15 1 B :s -0.2646 2 B :s -1.1794 3 B :s 0.6557 4 B :pz -1.1203 5 B :pz 0.4657 6 B :dxx 0.0754 7 B :dyy 0.0754 8 B :dzz -0.2673 9 F :s -0.2435 10 F :s -0.9715 11 F :s 1.7494 12 F :pz 0.1213 13 F :pz -0.7876 14 F :dxx -0.2994 15 F :dyy -0.2994 16 F :dzz 0.5985 Molecular orbitals for symmetry species 2 (B1 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 1 B :px -0.1774 -0.6580 1.6850 0.0047 -0.1732 0.1924 2 B :px 0.0324 -0.4230 -1.7786 -0.1312 -0.2130 -0.0524 3 B :dxz -0.0453 -0.0022 0.0178 -1.0805 -0.4252 0.2839 4 F :px -0.9286 0.2881 -0.0669 0.3870 -1.3103 0.0998 5 F :px -0.0152 0.1098 0.0491 0.0791 1.9149 -0.2702 6 F :dxz 0.0151 0.0062 -0.0165 0.0285 0.0436 1.0211 Molecular orbitals for symmetry species 3 (B2 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 1 B :py -0.1774 -0.6580 1.6850 0.0047 -0.1732 0.1924 2 B :py 0.0324 -0.4230 -1.7786 -0.1312 -0.2130 -0.0524 3 B :dyz -0.0453 -0.0022 0.0178 -1.0805 -0.4252 0.2839 4 F :py -0.9286 0.2881 -0.0669 0.3870 -1.3103 0.0998 5 F :py -0.0152 0.1098 0.0491 0.0791 1.9149 -0.2702 6 F :dyz 0.0151 0.0062 -0.0165 0.0285 0.0436 1.0211 Molecular orbitals for symmetry species 4 (A2 ) ------------------------------------------------ Orbital 1 2 1 B :dxy -0.9987 -0.0756 2 F :dxy -0.0202 1.0013 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 15:38:40 2019 Host name : nazare063.cluster NOTE: 1 informational messages have been issued. Check output, result, and error files for "INFO". .---------------------------------------. | End of Wave Function Section (SIRIUS) | `---------------------------------------' .------------------------------------------. | Starting in Coupled Cluster Section (CC) | `------------------------------------------' ******************************************************************************* ******************************************************************************* * * * * * START OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* I am freezing! Freezing HF-orbital 1 of symmetry 1 and with orbital energy -26.3546 Freezing HF-orbital 2 of symmetry 1 and with orbital energy -7.7426 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 : -124.3566257812974669 Iter. 1: Coupled cluster CC2 energy : -124.3561895803014892 Iter. 2: Coupled cluster CC2 energy : -124.3609030268585229 Iter. 3: Coupled cluster CC2 energy : -124.3630496377218861 Iter. 4: Coupled cluster CC2 energy : -124.3631250870995189 Iter. 5: Coupled cluster CC2 energy : -124.3631132105654586 Iter. 6: Coupled cluster CC2 energy : -124.3631173222319433 Iter. 7: Coupled cluster CC2 energy : -124.3631188399305785 Iter. 8: Coupled cluster CC2 energy : -124.3631181302006752 Iter. 9: Coupled cluster CC2 energy : -124.3631180987717357 Iter. 10: Coupled cluster CC2 energy : -124.3631181580705771 Iter. 11: Coupled cluster CC2 energy : -124.3631181525469742 CC2 energy converged to within 0.10D-07 is -124.363118152547 Final 2-norm of the CC vector function: 3.95124673D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -124.1001136471 Total MP2 energy: -124.3566257813 Total CC2 energy: -124.3631181525 +--------------------------------------------+ ! 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. 34 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 0.3806021516 10.3567113776 2 0.3839078925 10.4466651648 3 0.4353718024 11.8470693880 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -123.982516000974030 @@ 1 2 -123.979210260019499 @@ 1 3 -123.927746350192805 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.3567 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.4073 % Double Excitation Contribution : 5.5927 % ||T1||/||T2|| : 4.1086 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 | | -0.673666 | | 3 3 | 1 1 | 39 | | 0.673666 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 3 1 2 | 34 14 | 575 | -0.052481 | | 3 1 3 1 | 1 3 1 2 | 39 14 | 755 | 0.052481 | | 2 2 2 2 | 1 1 1 1 | 34 34 | 595 | 0.092497 | | 3 3 3 3 | 1 1 1 1 | 39 39 | 780 | -0.092497 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9645 Printed all single excitations greater than 0.194327 Printed all double excitations greater than 0.047298 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.4467 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.3417 % Double Excitation Contribution : 4.6583 % ||T1||/||T2|| : 4.5241 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 | | 0.759970 | | 2 2 | 1 1 | 34 | | 0.416300 | | 3 3 | 1 1 | 39 | | 0.416300 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 3 3 | 24 23 | 299 | -0.060336 | | 2 1 2 1 | 1 1 1 3 | 34 23 | 584 | 0.044883 | | 3 1 3 1 | 1 1 1 3 | 39 23 | 764 | 0.044883 | | 2 2 2 2 | 1 1 1 1 | 34 34 | 595 | -0.058268 | | 3 2 3 2 | 1 1 1 1 | 39 34 | 775 | -0.097075 | | 3 3 3 3 | 1 1 1 1 | 39 39 | 780 | -0.058268 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9737 Printed all single excitations greater than 0.195286 Printed all double excitations greater than 0.043166 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 11.8471 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.4679 % Double Excitation Contribution : 6.5321 % ||T1||/||T2|| : 3.7827 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 | | -0.539301 | | 2 2 | 1 1 | 34 | | 0.547522 | | 3 3 | 1 1 | 39 | | 0.547522 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 1 1 1 1 | 34 34 | 595 | -0.080523 | | 3 2 3 2 | 1 1 1 1 | 39 34 | 775 | -0.134147 | | 3 3 3 3 | 1 1 1 1 | 39 39 | 780 | -0.080523 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9599 Printed all single excitations greater than 0.193358 Printed all double excitations greater than 0.051116 -------------------------- 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. 34 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 0.3356108101 9.1324346993 2 0.3592859279 9.7766674258 3 0.3710361653 10.0964076510 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -124.027507342421245 @@ 1 2 -124.003832224628084 @@ 1 3 -123.992081987200791 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.1324 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4095 % Double Excitation Contribution (+/-): 0.2018 % / 0.3888 % ||T1||/||T2|| : 12.9746 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 | | 0.934223 | | 1 1 | 3 3 | 25 | | -0.250440 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 3 3 | 24 23 | (-) 299 | -0.024059 | | 2 1 2 1 | 1 1 1 3 | 34 23 | (+) 584 | 0.015675 | | 3 1 3 1 | 1 1 1 3 | 39 23 | (+) 764 | 0.015675 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9678 Printed all single excitations greater than 0.199409 Printed all double excitations greater than 0.015369 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.7767 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.1022 % Double Excitation Contribution (+/-): 0.9927 % / 0.9051 % ||T1||/||T2|| : 7.1898 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 | | 0.669712 | | 3 3 | 1 1 | 39 | | 0.669712 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 39 34 | (+) 775 | -0.066842 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9495 Printed all single excitations greater than 0.198093 Printed all double excitations greater than 0.027552 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.0964 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8743 % Double Excitation Contribution (+/-): 0.5762 % / 1.5495 % ||T1||/||T2|| : 6.7855 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 | | -0.684680 | | 3 3 | 1 1 | 39 | | 0.684680 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 39 34 | (-) 775 | 0.077146 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9714 Printed all single excitations greater than 0.197863 Printed all double excitations greater than 0.029160 ******************************************************************************* -------------------------- 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 0.2370280234 6.4498606136 2 0.4984188740 13.5626674780 3 0.5466073633 14.8739429742 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -124.126090129136088 @@ 2 2 -123.864699278542915 @@ 2 3 -123.816510789268520 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.4499 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.3276 % Double Excitation Contribution : 2.6724 % ||T1||/||T2|| : 6.0349 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 | | 0.959188 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 10 1 1 | 2 10 | 254 | 0.035420 | | 2 1 1 1 | 5 6 1 2 | 5 17 | 453 | -0.052920 | | 2 1 1 1 | 2 6 2 2 | 7 17 | 455 | 0.047255 | | 2 1 1 1 | 3 6 2 2 | 8 17 | 456 | -0.046475 | | 1 1 2 1 | 10 9 1 1 | 25 9 | 249 | 0.041745 | | 1 1 2 1 | 6 7 1 2 | 21 18 | 497 | -0.044705 | | 3 3 2 1 | 5 3 1 2 | 11 8 | 1327 | -0.046475 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9666 Printed all single excitations greater than 0.197310 Printed all double excitations greater than 0.032695 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.5627 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.4700 % Double Excitation Contribution : 6.5300 % ||T1||/||T2|| : 3.7834 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 | | 0.921283 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 9 1 1 | 5 9 | 229 | 0.075608 | | 2 1 1 1 | 2 10 1 1 | 2 10 | 254 | -0.092062 | | 1 1 2 1 | 10 9 1 1 | 25 9 | 249 | -0.101226 | | 1 1 2 1 | 1 6 1 2 | 16 17 | 464 | 0.066303 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9368 Printed all single excitations greater than 0.193360 Printed all double excitations greater than 0.051108 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.8739 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.9941 % Double Excitation Contribution : 4.0059 % ||T1||/||T2|| : 4.8953 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 16 | | 0.597902 | | 2 1 | 2 3 | 12 | | 0.753077 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 6 2 2 | 6 17 | 454 | -0.101853 | | 2 1 1 1 | 2 3 2 3 | 7 25 | 679 | -0.074196 | | 2 1 1 1 | 2 3 3 3 | 12 25 | 684 | -0.060677 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9717 Printed all single excitations greater than 0.195953 Printed all double excitations greater than 0.040029 ******************************************************************************* -------------------------- 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 0.1203593475 3.2751444467 2 0.4649723935 12.6525424454 3 0.5257109685 14.3053231474 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -124.242758805096187 @@ 2 2 -123.898145759089900 @@ 2 3 -123.837407184043087 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.2751 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.7115 % Double Excitation Contribution (+/-): 0.0648 % / 0.2237 % ||T1||/||T2|| : 18.5904 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 | | 0.961999 | | 2 1 | 2 3 | 12 | | -0.259612 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 6 2 2 | 6 17 | (-) 454 | 0.016591 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9966 Printed all single excitations greater than 0.199711 Printed all double excitations greater than 0.010743 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.6525 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9091 % Double Excitation Contribution (+/-): 0.6470 % / 1.4439 % ||T1||/||T2|| : 6.8431 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 | | 0.946451 | | 2 1 | 2 2 | 7 | | -0.219477 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 9 1 1 | 5 9 | (-) 229 | -0.034903 | | 2 1 1 1 | 2 10 1 1 | 2 10 | (+) 254 | -0.044567 | | 2 1 1 1 | 2 10 1 1 | 2 10 | (-) 254 | 0.048817 | | 1 1 2 1 | 10 9 1 1 | 25 9 | (-) 249 | 0.048147 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9756 Printed all single excitations greater than 0.197898 Printed all double excitations greater than 0.028920 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.3053 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0390 % Double Excitation Contribution (+/-): 0.2518 % / 0.7092 % ||T1||/||T2|| : 10.1519 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 16 | | 0.613317 | | 2 1 | 2 3 | 12 | | 0.744579 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 3 2 3 | 7 25 | (-) 679 | 0.034188 | | 2 1 1 1 | 2 3 3 3 | 12 25 | (+) 684 | -0.025851 | | 2 1 1 1 | 2 3 3 3 | 12 25 | (-) 684 | 0.030237 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9661 Printed all single excitations greater than 0.199037 Printed all double excitations greater than 0.019606 ******************************************************************************* -------------------------- 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 0.2370280234 6.4498606136 2 0.4984188740 13.5626674780 3 0.5466073633 14.8739429742 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -124.126090129136074 @@ 3 2 -123.864699278542915 @@ 3 3 -123.816510789268520 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.4499 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.3276 % Double Excitation Contribution : 2.6724 % ||T1||/||T2|| : 6.0349 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 | | 0.959188 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 10 1 1 | 2 10 | 254 | 0.041745 | | 3 1 1 1 | 5 6 1 2 | 5 17 | 453 | -0.052920 | | 3 1 1 1 | 2 6 2 2 | 7 17 | 455 | 0.047255 | | 3 1 1 1 | 3 6 2 2 | 8 17 | 456 | 0.046475 | | 1 1 3 1 | 8 9 1 1 | 25 9 | 249 | 0.035420 | | 1 1 3 1 | 4 7 1 2 | 21 18 | 497 | -0.044705 | | 3 2 2 1 | 5 3 1 2 | 11 8 | 1327 | -0.046475 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9666 Printed all single excitations greater than 0.197310 Printed all double excitations greater than 0.032695 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.5627 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.4700 % Double Excitation Contribution : 6.5300 % ||T1||/||T2|| : 3.7834 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 | | 0.921283 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 9 1 1 | 5 9 | 229 | 0.075608 | | 3 1 1 1 | 2 10 1 1 | 2 10 | 254 | -0.101226 | | 1 1 3 1 | 8 9 1 1 | 25 9 | 249 | -0.092062 | | 1 1 3 1 | 4 6 1 2 | 21 17 | 469 | 0.066303 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9368 Printed all single excitations greater than 0.193360 Printed all double excitations greater than 0.051108 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.8739 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.9941 % Double Excitation Contribution : 4.0059 % ||T1||/||T2|| : 4.8953 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 18 | | 0.597902 | | 3 1 | 2 3 | 12 | | 0.753077 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 6 2 2 | 6 17 | 454 | -0.101853 | | 3 1 1 1 | 4 6 2 3 | 9 28 | 765 | -0.060677 | | 3 1 1 1 | 4 6 3 3 | 14 28 | 770 | -0.074196 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9717 Printed all single excitations greater than 0.195953 Printed all double excitations greater than 0.040029 ******************************************************************************* -------------------------- 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 0.1203593475 3.2751444467 2 0.4649723935 12.6525424454 3 0.5257109685 14.3053231474 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -124.242758805096173 @@ 3 2 -123.898145759089900 @@ 3 3 -123.837407184043101 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.2751 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.7115 % Double Excitation Contribution (+/-): 0.0648 % / 0.2237 % ||T1||/||T2|| : 18.5904 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 | | 0.961999 | | 3 1 | 2 3 | 12 | | -0.259612 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 6 2 2 | 6 17 | (-) 454 | 0.016591 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9966 Printed all single excitations greater than 0.199711 Printed all double excitations greater than 0.010743 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.6525 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9091 % Double Excitation Contribution (+/-): 0.6470 % / 1.4439 % ||T1||/||T2|| : 6.8431 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 | | 0.946451 | | 3 1 | 2 2 | 7 | | -0.219477 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 9 1 1 | 5 9 | (-) 229 | -0.034903 | | 3 1 1 1 | 2 10 1 1 | 2 10 | (-) 254 | 0.048147 | | 1 1 3 1 | 8 9 1 1 | 25 9 | (-) 249 | 0.048817 | | 2 2 3 1 | 3 1 1 3 | 14 11 | (+) 1378 | 0.044567 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9756 Printed all single excitations greater than 0.197898 Printed all double excitations greater than 0.028920 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.3053 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0390 % Double Excitation Contribution (+/-): 0.2518 % / 0.7092 % ||T1||/||T2|| : 10.1519 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 18 | | 0.613317 | | 3 1 | 2 3 | 12 | | 0.744579 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 4 6 2 3 | 9 28 | (-) 765 | 0.030237 | | 3 1 1 1 | 4 6 3 3 | 14 28 | (-) 770 | 0.034188 | | 4 1 1 2 | 2 6 2 1 | 4 21 | (+) 1528 | 0.025851 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9661 Printed all single excitations greater than 0.199037 Printed all double excitations greater than 0.019606 ******************************************************************************* -------------------------- 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. 7 Start vector guessed from diagonal ... selected element no. 12 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 0.3806024400 10.3567192274 2 0.3811012490 10.3702925085 3 0.7550172329 20.5450640088 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -123.982515712498952 @@ 4 2 -123.982016903581652 @@ 4 3 -123.608100919675834 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.3567 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.7145 % Double Excitation Contribution : 7.2855 % ||T1||/||T2|| : 3.5673 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 | | 0.667598 | | 3 2 | 1 1 | 7 | | 0.667598 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 8 2 2 | 4 19 | 1076 | -0.095502 | | 3 1 2 1 | 3 8 1 2 | 9 19 | 1081 | -0.087822 | | 3 1 2 1 | 5 10 1 3 | 11 32 | 1291 | -0.087822 | | 2 1 3 1 | 5 10 1 3 | 16 32 | 1296 | -0.095502 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9618 Printed all single excitations greater than 0.192577 Printed all double excitations greater than 0.053984 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.3703 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.3899 % Double Excitation Contribution : 6.6101 % ||T1||/||T2|| : 3.7588 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 | | -0.669805 | | 3 2 | 1 1 | 7 | | 0.669805 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 8 2 2 | 4 19 | 1076 | -0.084121 | | 3 1 2 1 | 3 8 1 2 | 9 19 | 1081 | -0.084121 | | 3 1 2 1 | 1 9 1 3 | 7 31 | 1271 | -0.052112 | | 3 1 2 1 | 5 10 1 3 | 11 32 | 1291 | 0.084121 | | 2 1 3 1 | 5 6 1 2 | 16 17 | 1056 | 0.052112 | | 2 1 3 1 | 5 10 1 3 | 16 32 | 1296 | 0.084121 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9649 Printed all single excitations greater than 0.193277 Printed all double excitations greater than 0.051420 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 20.5451 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.9385 % Double Excitation Contribution : 8.0615 % ||T1||/||T2|| : 3.3771 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 | | 0.664675 | | 3 2 | 2 1 | 8 | | 0.664675 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 11 2 2 | 4 22 | 1124 | -0.088339 | | 3 1 2 1 | 5 9 1 2 | 11 20 | 1099 | 0.059142 | | 2 1 3 1 | 4 10 1 2 | 15 21 | 1119 | -0.095458 | | 4 2 1 2 | 2 1 1 1 | 2 34 | 1314 | 0.059142 | | 4 2 1 2 | 2 2 3 1 | 6 35 | 1334 | -0.088339 | | 3 2 2 2 | 5 2 1 1 | 11 35 | 1339 | -0.095458 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9615 Printed all single excitations greater than 0.191769 Printed all double excitations greater than 0.056786 ******************************************************************************* -------------------------- 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. 7 Start vector guessed from diagonal ... selected element no. 12 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 0.3710398934 10.0965090972 2 0.3797724140 10.3341330693 3 0.7561807033 20.5767236504 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -123.992078259124199 @@ 4 2 -123.983345738561724 @@ 4 3 -123.606937449220851 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.0965 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8744 % Double Excitation Contribution (+/-): 0.5762 % / 1.5495 % ||T1||/||T2|| : 6.7856 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 | | 0.684681 | | 3 2 | 1 1 | 7 | | 0.684681 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 8 2 2 | 4 19 | (-) 1076 | 0.040540 | | 3 1 2 1 | 3 8 1 2 | 9 19 | (-) 1081 | 0.036605 | | 3 1 2 1 | 5 10 1 3 | 11 32 | (-) 1291 | 0.036605 | | 2 1 3 1 | 5 10 1 3 | 16 32 | (-) 1296 | 0.040540 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9714 Printed all single excitations greater than 0.197863 Printed all double excitations greater than 0.029159 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.3341 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.6363 % Double Excitation Contribution (+/-): 0.5993 % / 1.7644 % ||T1||/||T2|| : 6.4271 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 12 | | -0.684969 | | 3 2 | 1 1 | 7 | | 0.684969 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 8 2 2 | 4 19 | (-) 1076 | 0.046906 | | 3 1 2 1 | 3 8 1 2 | 9 19 | (-) 1081 | 0.039008 | | 3 1 2 1 | 5 10 1 3 | 11 32 | (-) 1291 | -0.039008 | | 2 1 3 1 | 5 10 1 3 | 16 32 | (-) 1296 | -0.046906 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9725 Printed all single excitations greater than 0.197622 Printed all double excitations greater than 0.030748 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 20.5767 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.1541 % Double Excitation Contribution (+/-): 0.8276 % / 2.0182 % ||T1||/||T2|| : 5.8428 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 | | 0.683161 | | 3 2 | 2 1 | 8 | | 0.683161 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 11 2 2 | 4 22 | (-) 1124 | 0.044265 | | 3 1 2 1 | 4 8 1 2 | 10 19 | (+) 1082 | 0.036142 | | 2 1 3 1 | 4 10 1 2 | 15 21 | (-) 1119 | 0.047927 | | 4 2 1 2 | 2 2 3 1 | 6 35 | (+) 1334 | -0.036142 | | 4 2 1 2 | 2 2 3 1 | 6 35 | (-) 1334 | 0.044265 | | 3 2 2 2 | 5 2 1 1 | 11 35 | (-) 1339 | 0.047927 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9719 Printed all single excitations greater than 0.197134 Printed all double excitations greater than 0.033739 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 : -124.3631181525469742 Iter. 1: Coupled cluster CCSD energy : -124.3623564296197372 Iter. 2: Coupled cluster CCSD energy : -124.3707228477602769 Iter. 3: Coupled cluster CCSD energy : -124.3729467523648538 Iter. 4: Coupled cluster CCSD energy : -124.3726379085236289 Iter. 5: Coupled cluster CCSD energy : -124.3726352898000584 Iter. 6: Coupled cluster CCSD energy : -124.3725851540563951 Iter. 7: Coupled cluster CCSD energy : -124.3725788760257558 Iter. 8: Coupled cluster CCSD energy : -124.3725775201715322 Iter. 9: Coupled cluster CCSD energy : -124.3725778307101137 Iter. 10: Coupled cluster CCSD energy : -124.3725775264209688 Iter. 11: Coupled cluster CCSD energy : -124.3725775658258499 Iter. 12: Coupled cluster CCSD energy : -124.3725775487849887 Iter. 13: Coupled cluster CCSD energy : -124.3725775444477364 CCSD energy converged to within 0.10D-07 is -124.372577544448 Final 2-norm of the CC vector function: 1.84842524D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -124.1001136471 Total RSTAR energy: -124.3631181525 Total CCSD energy: -124.3725775444 +--------------------------------------------+ ! 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 0.3831221173 10.4252831332 2 0.3943825352 10.7316946920 3 0.4503674940 12.2551229158 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -123.989455427146936 @@ 1 2 -123.978195009212001 @@ 1 3 -123.922210050414819 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.4253 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 86.6078 % Double Excitation Contribution : 13.3922 % ||T1||/||T2|| : 2.5430 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 | | -0.642657 | | 3 3 | 1 1 | 39 | | 0.642657 | +-----------------------------------------------------------------------------+ | 2 2 1 1 | 1 1 3 3 | 11 11 | 1012 | -0.172691 | | 2 2 1 1 | 2 1 3 3 | 12 11 | 1023 | 0.092172 | | 3 3 1 1 | 1 1 3 3 | 11 11 | 1418 | 0.172691 | | 3 3 1 1 | 2 1 3 3 | 12 11 | 1429 | -0.092172 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9501 Printed all single excitations greater than 0.186127 Printed all double excitations greater than 0.073191 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.7317 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.6963 % Double Excitation Contribution : 5.3037 % ||T1||/||T2|| : 4.2255 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 | | 0.880945 | | 2 2 | 1 1 | 34 | | 0.273428 | | 3 3 | 1 1 | 39 | | 0.273428 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 3 3 | 23 23 | 276 | -0.054421 | | 1 1 1 1 | 2 1 3 3 | 24 23 | 299 | -0.099794 | | 1 1 1 1 | 3 1 3 3 | 25 23 | 323 | 0.066278 | | 2 1 2 1 | 1 1 1 3 | 34 23 | 584 | 0.055503 | | 3 1 3 1 | 1 1 1 3 | 39 23 | 764 | 0.055503 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9742 Printed all single excitations greater than 0.194624 Printed all double excitations greater than 0.046059 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.2551 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 24.1335 % Double Excitation Contribution : 75.8665 % ||T1||/||T2|| : 0.5640 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 | | -0.227382 | | 2 2 | 1 1 | 34 | | -0.301549 | | 3 3 | 1 1 | 39 | | 0.301549 | +-----------------------------------------------------------------------------+ | 2 2 1 1 | 1 1 3 3 | 11 11 | 1012 | 0.533662 | | 2 2 1 1 | 2 1 3 3 | 12 11 | 1023 | -0.279837 | | 3 3 1 1 | 1 1 3 3 | 11 11 | 1418 | -0.533662 | | 3 3 1 1 | 2 1 3 3 | 12 11 | 1429 | 0.279837 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9797 Printed all single excitations greater than 0.098252 Printed all double excitations greater than 0.174203 -------------------------- 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 0.3438288603 9.3560592191 2 0.3653904152 9.9427789741 3 0.3798615153 10.3365576402 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -124.028748684185786 @@ 1 2 -124.007187129266484 @@ 1 3 -123.992716029117432 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.3561 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0602 % Double Excitation Contribution (+/-): 0.2081 % / 0.7317 % ||T1||/||T2|| : 10.2668 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 | | 0.946744 | | 1 1 | 3 3 | 25 | | -0.252749 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 3 3 | 24 23 | (-) 299 | -0.034055 | | 1 1 1 1 | 3 1 3 3 | 25 23 | (-) 323 | 0.026031 | | 2 1 2 1 | 1 1 1 3 | 34 23 | (+) 584 | 0.020095 | | 3 1 3 1 | 1 1 1 3 | 39 23 | (+) 764 | 0.020095 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9812 Printed all single excitations greater than 0.199058 Printed all double excitations greater than 0.019389 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.9428 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0267 % Double Excitation Contribution (+/-): 0.7973 % / 1.1760 % ||T1||/||T2|| : 7.0481 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 | | 0.676648 | | 3 3 | 1 1 | 39 | | 0.676648 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 1 1 3 | 34 23 | (-) 584 | -0.030630 | | 3 1 3 1 | 1 1 1 3 | 39 23 | (-) 764 | -0.030630 | | 3 2 3 2 | 1 1 1 1 | 39 34 | (+) 775 | -0.047506 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9591 Printed all single excitations greater than 0.198017 Printed all double excitations greater than 0.028095 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.3366 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9101 % Double Excitation Contribution (+/-): 0.5402 % / 1.5497 % ||T1||/||T2|| : 6.8447 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 | | -0.683752 | | 3 3 | 1 1 | 39 | | 0.683752 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 1 1 3 | 34 23 | (+) 584 | -0.030370 | | 3 1 3 1 | 1 1 1 3 | 39 23 | (+) 764 | 0.030370 | | 3 2 3 2 | 1 1 1 1 | 39 34 | (-) 775 | 0.058170 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9697 Printed all single excitations greater than 0.197899 Printed all double excitations greater than 0.028913 ******************************************************************************* -------------------------- 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 0.2378646456 6.4726262620 2 0.5038559939 13.7106190372 3 0.5378626448 14.6359870788 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -124.134712898824830 @@ 2 2 -123.868721550523929 @@ 2 3 -123.834714899684357 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.4726 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.8822 % Double Excitation Contribution : 5.1178 % ||T1||/||T2|| : 4.3058 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 | | 0.946648 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 6 1 2 | 5 17 | 453 | -0.103248 | | 2 1 1 1 | 2 6 2 2 | 7 17 | 455 | 0.086473 | | 2 1 1 1 | 3 6 2 2 | 8 17 | 456 | -0.064819 | | 1 1 2 1 | 6 7 1 2 | 21 18 | 497 | -0.058891 | | 3 3 2 1 | 5 3 1 2 | 11 8 | 1327 | -0.064819 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9624 Printed all single excitations greater than 0.194815 Printed all double excitations greater than 0.045245 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.7106 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.0135 % Double Excitation Contribution : 10.9865 % ||T1||/||T2|| : 2.8464 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 | | 0.880847 | | 2 1 | 2 3 | 12 | | 0.190707 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 4 9 3 1 | 14 9 | 238 | 0.068326 | | 2 1 1 1 | 5 6 1 2 | 5 17 | 453 | -0.084036 | | 2 1 1 1 | 1 6 2 2 | 6 17 | 454 | -0.091853 | | 1 1 2 1 | 1 6 1 2 | 16 17 | 464 | 0.155961 | | 1 1 2 1 | 6 6 1 2 | 21 17 | 469 | 0.082818 | | 2 1 3 3 | 4 3 1 1 | 15 20 | 1523 | 0.073061 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9322 Printed all single excitations greater than 0.188694 Printed all double excitations greater than 0.066292 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.6360 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 87.5823 % Double Excitation Contribution : 12.4177 % ||T1||/||T2|| : 2.6557 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 16 | | 0.307237 | | 2 1 | 2 3 | 12 | | 0.850958 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 6 1 2 | 5 17 | 453 | 0.119289 | | 2 1 1 1 | 1 6 2 2 | 6 17 | 454 | -0.266535 | | 1 1 2 1 | 5 7 1 2 | 20 18 | 496 | -0.115984 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9577 Printed all single excitations greater than 0.187171 Printed all double excitations greater than 0.070478 ******************************************************************************* -------------------------- 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 0.1288771274 3.5069250298 2 0.4726650969 12.8618715540 3 0.5278294711 14.3629705360 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -124.243700417039690 @@ 2 2 -123.899912447562826 @@ 2 3 -123.844748073328560 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.5069 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4983 % Double Excitation Contribution (+/-): 0.0659 % / 0.4357 % ||T1||/||T2|| : 14.0831 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 | | 0.960893 | | 2 1 | 2 3 | 12 | | -0.260078 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 6 1 2 | 5 17 | (-) 453 | 0.022488 | | 2 1 1 1 | 1 6 2 2 | 6 17 | (-) 454 | 0.023640 | | 2 1 1 1 | 2 6 2 2 | 7 17 | (-) 455 | -0.020445 | | 2 1 3 3 | 4 3 1 1 | 15 20 | (-) 1523 | -0.014219 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9963 Printed all single excitations greater than 0.199498 Printed all double excitations greater than 0.014166 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.8619 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.5882 % Double Excitation Contribution (+/-): 0.5372 % / 1.8746 % ||T1||/||T2|| : 6.3610 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 | | 0.944754 | | 2 1 | 2 2 | 7 | | -0.226544 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 4 9 3 1 | 14 9 | (-) 238 | -0.038966 | | 2 1 1 1 | 2 10 1 1 | 2 10 | (-) 254 | 0.032893 | | 1 1 2 1 | 1 9 1 1 | 16 9 | (-) 240 | 0.034889 | | 1 1 2 1 | 10 9 1 1 | 25 9 | (-) 249 | 0.035558 | | 1 1 2 1 | 7 5 1 2 | 22 16 | (+) 442 | -0.036104 | | 1 1 2 1 | 6 6 1 2 | 21 17 | (-) 469 | -0.038841 | | 2 1 3 3 | 4 3 1 1 | 15 20 | (-) 1523 | -0.032778 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9761 Printed all single excitations greater than 0.197573 Printed all double excitations greater than 0.031060 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.3630 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.5884 % Double Excitation Contribution (+/-): 0.3052 % / 2.1065 % ||T1||/||T2|| : 6.3612 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 16 | | 0.914898 | | 2 1 | 2 3 | 12 | | 0.293080 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 6 1 2 | 5 17 | (-) 453 | 0.063137 | | 2 1 1 1 | 2 3 2 3 | 7 25 | (-) 679 | 0.044170 | | 2 1 1 1 | 2 3 3 3 | 12 25 | (-) 684 | 0.035737 | | 1 1 2 1 | 1 6 1 2 | 16 17 | (-) 464 | -0.043306 | | 1 1 2 1 | 9 2 1 3 | 24 24 | (-) 668 | -0.035746 | | 4 3 1 1 | 1 2 2 3 | 3 12 | (-) 1383 | 0.032424 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9666 Printed all single excitations greater than 0.197574 Printed all double excitations greater than 0.031059 ******************************************************************************* -------------------------- 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 0.2378646456 6.4726262620 2 0.5038559939 13.7106190372 3 0.5378626448 14.6359870788 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -124.134712898824830 @@ 3 2 -123.868721550523929 @@ 3 3 -123.834714899684371 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.4726 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.8822 % Double Excitation Contribution : 5.1178 % ||T1||/||T2|| : 4.3058 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 | | 0.946648 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 6 1 2 | 5 17 | 453 | -0.103248 | | 3 1 1 1 | 2 6 2 2 | 7 17 | 455 | 0.086473 | | 3 1 1 1 | 3 6 2 2 | 8 17 | 456 | 0.064819 | | 1 1 3 1 | 4 7 1 2 | 21 18 | 497 | -0.058891 | | 3 2 2 1 | 5 3 1 2 | 11 8 | 1327 | -0.064819 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9624 Printed all single excitations greater than 0.194815 Printed all double excitations greater than 0.045245 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.7106 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.0135 % Double Excitation Contribution : 10.9865 % ||T1||/||T2|| : 2.8464 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 | | 0.880847 | | 3 1 | 2 3 | 12 | | 0.190707 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 4 9 3 1 | 14 9 | 238 | 0.068326 | | 3 1 1 1 | 5 6 1 2 | 5 17 | 453 | -0.084036 | | 3 1 1 1 | 1 6 2 2 | 6 17 | 454 | -0.091853 | | 4 1 2 1 | 1 6 1 2 | 16 17 | 464 | 0.082818 | | 1 1 3 1 | 4 6 1 2 | 21 17 | 469 | 0.155961 | | 4 2 1 1 | 1 2 2 3 | 3 12 | 1383 | 0.073061 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9322 Printed all single excitations greater than 0.188694 Printed all double excitations greater than 0.066292 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.6360 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 87.5823 % Double Excitation Contribution : 12.4177 % ||T1||/||T2|| : 2.6557 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 18 | | 0.307237 | | 3 1 | 2 3 | 12 | | 0.850958 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 6 1 2 | 5 17 | 453 | 0.119289 | | 3 1 1 1 | 1 6 2 2 | 6 17 | 454 | -0.266535 | | 1 1 3 1 | 3 7 1 2 | 20 18 | 496 | -0.115984 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9577 Printed all single excitations greater than 0.187171 Printed all double excitations greater than 0.070478 ******************************************************************************* -------------------------- 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 0.1288771274 3.5069250298 2 0.4726650969 12.8618715540 3 0.5278294711 14.3629705360 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -124.243700417039690 @@ 3 2 -123.899912447562826 @@ 3 3 -123.844748073328546 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.5069 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4983 % Double Excitation Contribution (+/-): 0.0659 % / 0.4357 % ||T1||/||T2|| : 14.0831 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 | | 0.960893 | | 3 1 | 2 3 | 12 | | -0.260078 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 6 1 2 | 5 17 | (-) 453 | 0.022488 | | 3 1 1 1 | 1 6 2 2 | 6 17 | (-) 454 | 0.023640 | | 3 1 1 1 | 2 6 2 2 | 7 17 | (-) 455 | -0.020445 | | 4 2 1 1 | 1 2 2 3 | 3 12 | (-) 1383 | -0.014219 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9963 Printed all single excitations greater than 0.199498 Printed all double excitations greater than 0.014166 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.8619 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.5882 % Double Excitation Contribution (+/-): 0.5372 % / 1.8746 % ||T1||/||T2|| : 6.3610 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 | | 0.944754 | | 3 1 | 2 2 | 7 | | -0.226544 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 4 9 3 1 | 14 9 | (-) 238 | -0.038966 | | 3 1 1 1 | 2 10 1 1 | 2 10 | (-) 254 | 0.035558 | | 4 1 2 1 | 1 9 1 1 | 16 9 | (-) 240 | 0.034889 | | 4 1 2 1 | 1 6 1 2 | 16 17 | (-) 464 | -0.038841 | | 1 1 3 1 | 8 9 1 1 | 25 9 | (-) 249 | 0.032893 | | 1 1 3 1 | 5 5 1 2 | 22 16 | (+) 442 | -0.036104 | | 4 2 1 1 | 1 2 2 3 | 3 12 | (-) 1383 | -0.032778 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9761 Printed all single excitations greater than 0.197573 Printed all double excitations greater than 0.031060 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.3630 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.5884 % Double Excitation Contribution (+/-): 0.3052 % / 2.1065 % ||T1||/||T2|| : 6.3612 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 18 | | 0.914898 | | 3 1 | 2 3 | 12 | | 0.293080 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 6 1 2 | 5 17 | (-) 453 | 0.063137 | | 3 1 1 1 | 4 6 2 3 | 9 28 | (-) 765 | 0.035737 | | 3 1 1 1 | 4 6 3 3 | 14 28 | (-) 770 | 0.044170 | | 1 1 3 1 | 4 6 1 2 | 21 17 | (-) 469 | -0.043306 | | 1 1 3 1 | 9 5 1 3 | 26 27 | (-) 754 | -0.035746 | | 2 1 3 2 | 4 5 1 1 | 15 20 | (-) 1523 | 0.032424 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9666 Printed all single excitations greater than 0.197574 Printed all double excitations greater than 0.031059 ******************************************************************************* -------------------------- 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 0.3831219704 10.4252791352 2 0.3918990668 10.6641160779 3 0.4503682696 12.2551440189 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -123.989455574072579 @@ 4 2 -123.980678477658572 @@ 4 3 -123.922209274890648 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.4253 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 80.9093 % Double Excitation Contribution : 19.0907 % ||T1||/||T2|| : 2.0587 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 | | 0.621152 | | 3 2 | 1 1 | 7 | | 0.621152 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 3 | 11 11 | 291 | 0.333816 | | 3 2 1 1 | 2 1 3 3 | 12 11 | 292 | -0.089088 | | 3 2 1 1 | 1 2 3 3 | 11 12 | 319 | -0.089088 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9481 Printed all single excitations greater than 0.179899 Printed all double excitations greater than 0.087386 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.6641 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.6261 % Double Excitation Contribution : 6.3739 % ||T1||/||T2|| : 3.8326 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 | | -0.669830 | | 3 2 | 1 1 | 7 | | 0.669830 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 8 2 2 | 4 19 | 1076 | -0.066424 | | 3 1 2 1 | 3 7 1 2 | 9 18 | 1065 | 0.053850 | | 3 1 2 1 | 3 8 1 2 | 9 19 | 1081 | -0.066424 | | 3 1 2 1 | 5 10 1 3 | 11 32 | 1291 | 0.066424 | | 2 1 3 1 | 5 9 1 3 | 16 31 | 1280 | -0.053850 | | 2 1 3 1 | 5 10 1 3 | 16 32 | 1296 | 0.066424 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9596 Printed all single excitations greater than 0.193521 Printed all double excitations greater than 0.050493 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.2551 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 15.3438 % Double Excitation Contribution : 84.6562 % ||T1||/||T2|| : 0.4257 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 | | 0.240436 | | 3 2 | 1 1 | 7 | | 0.240436 | | 4 1 | 1 3 | 5 | | 0.181326 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 3 | 11 11 | 291 | -0.851076 | | 3 2 1 1 | 2 1 3 3 | 12 11 | 292 | 0.223148 | | 3 2 1 1 | 1 2 3 3 | 11 12 | 319 | 0.223148 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9861 Printed all single excitations greater than 0.078342 Printed all double excitations greater than 0.184018 ******************************************************************************* -------------------------- 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 0.3776271280 10.2757568683 2 0.3798599967 10.3365163158 3 0.4284818479 11.6595841902 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -123.994950416442052 @@ 4 2 -123.992717547763505 @@ 4 3 -123.944095696546555 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.2758 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.3022 % Double Excitation Contribution (+/-): 0.6666 % / 9.0312 % ||T1||/||T2|| : 3.0515 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 | | -0.657827 | | 3 2 | 1 1 | 7 | | 0.657827 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 3 | 11 11 | (-) 291 | -0.251311 | | 3 2 1 1 | 2 1 3 3 | 12 11 | (-) 292 | 0.069935 | | 3 2 1 1 | 1 2 3 3 | 11 12 | (-) 319 | 0.069935 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9687 Printed all single excitations greater than 0.190055 Printed all double excitations greater than 0.062283 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.3365 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9100 % Double Excitation Contribution (+/-): 0.5402 % / 1.5498 % ||T1||/||T2|| : 6.8445 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 | | 0.683755 | | 3 2 | 1 1 | 7 | | 0.683755 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 8 2 2 | 4 19 | (-) 1076 | 0.032068 | | 3 1 2 1 | 3 7 1 2 | 9 18 | (+) 1065 | 0.030371 | | 2 1 3 1 | 5 9 1 3 | 16 31 | (+) 1280 | 0.030371 | | 2 1 3 1 | 5 10 1 3 | 16 32 | (-) 1296 | 0.032068 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9690 Printed all single excitations greater than 0.197899 Printed all double excitations greater than 0.028913 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 11.6596 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 55.2756 % Double Excitation Contribution (+/-): 0.9881 % / 43.7363 % ||T1||/||T2|| : 1.1117 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 | | -0.514686 | | 3 2 | 1 1 | 7 | | 0.514686 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 3 | 11 11 | (-) 291 | 0.602257 | | 3 2 1 1 | 2 1 3 3 | 12 11 | (-) 292 | -0.166903 | | 3 2 1 1 | 1 2 3 3 | 11 12 | (-) 319 | -0.166903 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9738 Printed all single excitations greater than 0.148695 Printed all double excitations greater than 0.133753 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 : -124.3725775444477364 Iter. 1: Coupled cluster CC3 energy : -124.3804149190381025 Iter. 2: Coupled cluster CC3 energy : -124.3798540377081565 Iter. 3: Coupled cluster CC3 energy : -124.3804213032480419 Iter. 4: Coupled cluster CC3 energy : -124.3805462862184470 Iter. 5: Coupled cluster CC3 energy : -124.3805497306251056 Iter. 6: Coupled cluster CC3 energy : -124.3805455894494116 Iter. 7: Coupled cluster CC3 energy : -124.3805458885035335 Iter. 8: Coupled cluster CC3 energy : -124.3805457087407120 Iter. 9: Coupled cluster CC3 energy : -124.3805457123466454 CC3 energy converged to within 0.10D-07 is -124.380545712347 Final 2-norm of the CC vector function: 1.51672609D-06 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -124.1001136471 Total RSTAR energy: -124.3725775444 Total CC3 energy: -124.3805457123 +--------------------------------------------+ ! 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= 0.450367 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3754724696 10.2171256313 2 0.3846562381 10.4670286824 3 0.4233795692 11.5207441249 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -124.005073242718183 @@ 1 2 -123.995889474294884 @@ 1 3 -123.957166143120162 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.2171 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 76.6038 % Double Excitation Contribution : 23.3962 % ||T1||/||T2|| : 1.8095 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 | | -0.601488 | | 3 3 | 1 1 | 39 | | 0.601488 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 1 1 1 1 | 34 34 | 595 | 0.097413 | | 3 3 3 3 | 1 1 1 1 | 39 39 | 780 | -0.097413 | | 2 2 1 1 | 1 1 3 3 | 11 11 | 1012 | -0.249151 | | 2 2 1 1 | 2 1 3 3 | 12 11 | 1023 | 0.128032 | | 3 3 1 1 | 1 1 3 3 | 11 11 | 1418 | 0.249151 | | 3 3 1 1 | 2 1 3 3 | 12 11 | 1429 | -0.128032 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9484 Printed all single excitations greater than 0.175047 Printed all double excitations greater than 0.096739 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.4670 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.7552 % Double Excitation Contribution : 7.2448 % ||T1||/||T2|| : 3.5781 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 | | 0.877384 | | 2 2 | 1 1 | 34 | | 0.262366 | | 3 3 | 1 1 | 39 | | 0.262366 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 3 3 | 23 23 | 276 | -0.058401 | | 1 1 1 1 | 2 1 3 3 | 24 23 | 299 | -0.101495 | | 1 1 1 1 | 3 1 3 3 | 25 23 | 323 | 0.067573 | | 2 1 2 1 | 1 1 1 3 | 34 23 | 584 | 0.075317 | | 3 1 3 1 | 1 1 1 3 | 39 23 | 764 | 0.075317 | | 3 2 3 2 | 1 1 1 1 | 39 34 | 775 | -0.073326 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9708 Printed all single excitations greater than 0.192619 Printed all double excitations greater than 0.053832 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 11.5207 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 36.9509 % Double Excitation Contribution : 63.0491 % ||T1||/||T2|| : 0.7655 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 | | -0.180247 | | 2 2 | 1 1 | 34 | | -0.400903 | | 3 3 | 1 1 | 39 | | 0.400903 | +-----------------------------------------------------------------------------+ | 2 2 1 1 | 1 1 3 3 | 11 11 | 1012 | 0.475103 | | 2 2 1 1 | 2 1 3 3 | 12 11 | 1023 | -0.239141 | | 3 3 1 1 | 1 1 3 3 | 11 11 | 1418 | -0.475103 | | 3 3 1 1 | 2 1 3 3 | 12 11 | 1429 | 0.239141 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9590 Printed all single excitations greater than 0.121574 Printed all double excitations greater than 0.158807 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= 0.423380 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.375639 10.221656 2 0.384844 10.472151 3 0.423661 11.528413 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= 0.423661 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.375638 10.221637 2 0.384843 10.472114 3 0.423659 11.528342 Converged root to diff. 0.000003 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 3 -123.956886912565068 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.2216 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 76.7681 % Double Excitation Contribution : 23.2319 % ||T1||/||T2|| : 1.8178 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 | | -0.602176 | | 3 3 | 1 1 | 39 | | 0.602176 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 1 1 1 1 | 34 34 | 595 | 0.097030 | | 3 3 3 3 | 1 1 1 1 | 39 39 | 780 | -0.097030 | | 2 2 1 1 | 1 1 3 3 | 11 11 | 1012 | -0.248043 | | 2 2 1 1 | 2 1 3 3 | 12 11 | 1023 | 0.127535 | | 3 3 1 1 | 1 1 3 3 | 11 11 | 1418 | 0.248043 | | 3 3 1 1 | 2 1 3 3 | 12 11 | 1429 | -0.127535 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9485 Printed all single excitations greater than 0.175235 Printed all double excitations greater than 0.096399 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.4721 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.7850 % Double Excitation Contribution : 7.2150 % ||T1||/||T2|| : 3.5861 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 | | 0.877363 | | 2 2 | 1 1 | 34 | | 0.262671 | | 3 3 | 1 1 | 39 | | 0.262671 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 3 3 | 23 23 | 276 | -0.058358 | | 1 1 1 1 | 2 1 3 3 | 24 23 | 299 | -0.101487 | | 1 1 1 1 | 3 1 3 3 | 25 23 | 323 | 0.067560 | | 2 1 2 1 | 1 1 1 3 | 34 23 | 584 | 0.075058 | | 3 1 3 1 | 1 1 1 3 | 39 23 | 764 | 0.075058 | | 3 2 3 2 | 1 1 1 1 | 39 34 | 775 | -0.072731 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9709 Printed all single excitations greater than 0.192650 Printed all double excitations greater than 0.053722 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 11.5283 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 36.7899 % Double Excitation Contribution : 63.2101 % ||T1||/||T2|| : 0.7629 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 | | -0.180806 | | 2 2 | 1 1 | 34 | | -0.399839 | | 3 3 | 1 1 | 39 | | 0.399839 | +-----------------------------------------------------------------------------+ | 2 2 1 1 | 1 1 3 3 | 11 11 | 1012 | 0.475982 | | 2 2 1 1 | 2 1 3 3 | 12 11 | 1023 | -0.239727 | | 3 3 1 1 | 1 1 3 3 | 11 11 | 1418 | -0.475982 | | 3 3 1 1 | 2 1 3 3 | 12 11 | 1429 | 0.239727 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9594 Printed all single excitations greater than 0.121309 Printed all double excitations greater than 0.159010 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= 0.384843 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.375865 10.227815 2 0.385106 10.479266 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= 0.385106 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.375865 10.227806 2 0.385105 10.479233 Converged root to diff. 0.000001 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -123.995440959032962 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.2278 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 76.9978 % Double Excitation Contribution : 23.0022 % ||T1||/||T2|| : 1.8296 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 | | -0.603139 | | 3 3 | 1 1 | 39 | | 0.603139 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 1 1 1 1 | 34 34 | 595 | 0.096519 | | 3 3 3 3 | 1 1 1 1 | 39 39 | 780 | -0.096519 | | 2 2 1 1 | 1 1 3 3 | 11 11 | 1012 | -0.246491 | | 2 2 1 1 | 2 1 3 3 | 12 11 | 1023 | 0.126829 | | 3 3 1 1 | 1 1 3 3 | 11 11 | 1418 | 0.246491 | | 3 3 1 1 | 2 1 3 3 | 12 11 | 1429 | -0.126829 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9486 Printed all single excitations greater than 0.175497 Printed all double excitations greater than 0.095921 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.4792 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.8283 % Double Excitation Contribution : 7.1717 % ||T1||/||T2|| : 3.5977 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 | | 0.877424 | | 2 2 | 1 1 | 34 | | 0.262962 | | 3 3 | 1 1 | 39 | | 0.262962 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 3 3 | 23 23 | 276 | -0.058329 | | 1 1 1 1 | 2 1 3 3 | 24 23 | 299 | -0.101492 | | 1 1 1 1 | 3 1 3 3 | 25 23 | 323 | 0.067583 | | 2 1 2 1 | 1 1 1 3 | 34 23 | 584 | 0.074622 | | 3 1 3 1 | 1 1 1 3 | 39 23 | 764 | 0.074622 | | 3 2 3 2 | 1 1 1 1 | 39 34 | 775 | -0.071912 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9710 Printed all single excitations greater than 0.192695 Printed all double excitations greater than 0.053560 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.375865 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.375912 10.229084 Converged root to diff. -0.000047 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -124.004633793898506 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.2291 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 77.0190 % Double Excitation Contribution : 22.9810 % ||T1||/||T2|| : 1.8307 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 | | -0.603228 | | 3 3 | 1 1 | 39 | | 0.603228 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 1 1 1 1 | 34 34 | 595 | 0.096373 | | 3 3 3 3 | 1 1 1 1 | 39 39 | 780 | -0.096373 | | 2 2 1 1 | 1 1 3 3 | 11 11 | 1012 | -0.246406 | | 2 2 1 1 | 2 1 3 3 | 12 11 | 1023 | 0.126806 | | 3 3 1 1 | 1 1 3 3 | 11 11 | 1418 | 0.246406 | | 3 3 1 1 | 2 1 3 3 | 12 11 | 1429 | -0.126806 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9486 Printed all single excitations greater than 0.175521 Printed all double excitations greater than 0.095877 -------------------------- 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= 0.379862 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3367120569 9.1624011480 2 0.3654047806 9.9431698781 3 0.3782702166 10.2932561991 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -124.043833655462976 @@ 1 2 -124.015140931708771 @@ 1 3 -124.002275495744712 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.1624 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7566 % Double Excitation Contribution (+/-): 0.2740 % / 0.9694 % ||T1||/||T2|| : 8.9120 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 | | 0.954046 | | 1 1 | 3 3 | 25 | | -0.248162 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 3 3 | 24 23 | (-) 299 | -0.034972 | | 1 1 1 1 | 3 1 3 3 | 25 23 | (-) 323 | 0.026827 | | 2 1 2 1 | 1 1 1 3 | 34 23 | (+) 584 | 0.024623 | | 2 1 2 1 | 1 1 1 3 | 34 23 | (-) 584 | 0.025823 | | 3 1 3 1 | 1 1 1 3 | 39 23 | (+) 764 | 0.024623 | | 3 1 3 1 | 1 1 1 3 | 39 23 | (-) 764 | 0.025823 | | 1 2 2 1 | 1 1 1 3 | 16 11 | (-) 1077 | -0.024569 | | 1 3 3 1 | 1 1 1 3 | 18 11 | (-) 1516 | -0.024569 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9887 Printed all single excitations greater than 0.198753 Printed all double excitations greater than 0.022302 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.9432 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9080 % Double Excitation Contribution (+/-): 1.4959 % / 1.5961 % ||T1||/||T2|| : 5.5984 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 | | 0.674592 | | 3 3 | 1 1 | 39 | | 0.674592 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 1 1 3 | 34 23 | (+) 584 | 0.036892 | | 2 1 2 1 | 1 1 1 3 | 34 23 | (-) 584 | -0.040435 | | 3 1 3 1 | 1 1 1 3 | 39 23 | (+) 764 | 0.036892 | | 3 1 3 1 | 1 1 1 3 | 39 23 | (-) 764 | -0.040435 | | 3 2 3 2 | 1 1 1 1 | 39 34 | (+) 775 | -0.078159 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9603 Printed all single excitations greater than 0.196884 Printed all double excitations greater than 0.035168 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.2933 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.6750 % Double Excitation Contribution (+/-): 0.7990 % / 2.5260 % ||T1||/||T2|| : 5.3922 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 | | -0.678250 | | 3 3 | 1 1 | 39 | | 0.678250 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 1 1 3 | 34 23 | (+) 584 | -0.039183 | | 2 1 2 1 | 1 1 1 3 | 34 23 | (-) 584 | 0.038518 | | 3 1 3 1 | 1 1 1 3 | 39 23 | (+) 764 | 0.039183 | | 3 1 3 1 | 1 1 1 3 | 39 23 | (-) 764 | -0.038518 | | 3 2 3 2 | 1 1 1 1 | 39 34 | (-) 775 | 0.090149 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9665 Printed all single excitations greater than 0.196647 Printed all double excitations greater than 0.036469 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= 0.378270 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.336718 9.162550 2 0.365396 9.942928 3 0.378262 10.293021 Converged root to diff. 0.000009 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 3 -124.002284144019512 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.1626 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7566 % Double Excitation Contribution (+/-): 0.2740 % / 0.9694 % ||T1||/||T2|| : 8.9120 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 | | 0.954042 | | 1 1 | 3 3 | 25 | | -0.248161 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 3 3 | 24 23 | (-) 299 | -0.034972 | | 1 1 1 1 | 3 1 3 3 | 25 23 | (-) 323 | 0.026827 | | 2 1 2 1 | 1 1 1 3 | 34 23 | (+) 584 | 0.024625 | | 2 1 2 1 | 1 1 1 3 | 34 23 | (-) 584 | 0.025821 | | 3 1 3 1 | 1 1 1 3 | 39 23 | (+) 764 | 0.024625 | | 3 1 3 1 | 1 1 1 3 | 39 23 | (-) 764 | 0.025821 | | 1 2 2 1 | 1 1 1 3 | 16 11 | (-) 1077 | -0.024568 | | 1 3 3 1 | 1 1 1 3 | 18 11 | (-) 1516 | -0.024568 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9887 Printed all single excitations greater than 0.198753 Printed all double excitations greater than 0.022302 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.9429 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9080 % Double Excitation Contribution (+/-): 1.4959 % / 1.5961 % ||T1||/||T2|| : 5.5983 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 | | 0.674590 | | 3 3 | 1 1 | 39 | | 0.674590 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 1 1 3 | 34 23 | (+) 584 | 0.036891 | | 2 1 2 1 | 1 1 1 3 | 34 23 | (-) 584 | -0.040436 | | 3 1 3 1 | 1 1 1 3 | 39 23 | (+) 764 | 0.036891 | | 3 1 3 1 | 1 1 1 3 | 39 23 | (-) 764 | -0.040436 | | 3 2 3 2 | 1 1 1 1 | 39 34 | (+) 775 | -0.078159 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9603 Printed all single excitations greater than 0.196884 Printed all double excitations greater than 0.035168 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.2930 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.6750 % Double Excitation Contribution (+/-): 0.7990 % / 2.5260 % ||T1||/||T2|| : 5.3922 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 | | -0.678250 | | 3 3 | 1 1 | 39 | | 0.678250 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 1 1 3 | 34 23 | (+) 584 | -0.039183 | | 2 1 2 1 | 1 1 1 3 | 34 23 | (-) 584 | 0.038518 | | 3 1 3 1 | 1 1 1 3 | 39 23 | (+) 764 | 0.039183 | | 3 1 3 1 | 1 1 1 3 | 39 23 | (-) 764 | -0.038518 | | 3 2 3 2 | 1 1 1 1 | 39 34 | (-) 775 | 0.090149 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9665 Printed all single excitations greater than 0.196647 Printed all double excitations greater than 0.036469 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= 0.365396 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.336778 9.164193 2 0.365418 9.943522 Converged root to diff. -0.000022 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -124.015127975421862 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.1642 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7580 % Double Excitation Contribution (+/-): 0.2737 % / 0.9683 % ||T1||/||T2|| : 8.9170 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 | | 0.954029 | | 1 1 | 3 3 | 25 | | -0.248168 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 3 3 | 24 23 | (-) 299 | -0.034970 | | 1 1 1 1 | 3 1 3 3 | 25 23 | (-) 323 | 0.026828 | | 2 1 2 1 | 1 1 1 3 | 34 23 | (+) 584 | 0.024611 | | 2 1 2 1 | 1 1 1 3 | 34 23 | (-) 584 | 0.025788 | | 3 1 3 1 | 1 1 1 3 | 39 23 | (+) 764 | 0.024611 | | 3 1 3 1 | 1 1 1 3 | 39 23 | (-) 764 | 0.025788 | | 1 2 2 1 | 1 1 1 3 | 16 11 | (-) 1077 | -0.024551 | | 1 3 3 1 | 1 1 1 3 | 18 11 | (-) 1516 | -0.024551 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9887 Printed all single excitations greater than 0.198754 Printed all double excitations greater than 0.022289 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.9435 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9173 % Double Excitation Contribution (+/-): 1.4891 % / 1.5936 % ||T1||/||T2|| : 5.6071 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 | | 0.674615 | | 3 3 | 1 1 | 39 | | 0.674615 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 1 1 3 | 34 23 | (+) 584 | 0.036828 | | 2 1 2 1 | 1 1 1 3 | 34 23 | (-) 584 | -0.040382 | | 3 1 3 1 | 1 1 1 3 | 39 23 | (+) 764 | 0.036828 | | 3 1 3 1 | 1 1 1 3 | 39 23 | (-) 764 | -0.040382 | | 3 2 3 2 | 1 1 1 1 | 39 34 | (+) 775 | -0.077882 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9603 Printed all single excitations greater than 0.196893 Printed all double excitations greater than 0.035115 Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.336778 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.336919 9.168035 Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.336919 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.336919 9.168022 Converged root to diff. 0.000000 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -124.043627083553559 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.1680 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7629 % Double Excitation Contribution (+/-): 0.2722 % / 0.9649 % ||T1||/||T2|| : 8.9349 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 | | 0.954016 | | 1 1 | 3 3 | 25 | | -0.248263 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 3 3 | 24 23 | (-) 299 | -0.034968 | | 1 1 1 1 | 3 1 3 3 | 25 23 | (-) 323 | 0.026826 | | 2 1 2 1 | 1 1 1 3 | 34 23 | (+) 584 | 0.024512 | | 2 1 2 1 | 1 1 1 3 | 34 23 | (-) 584 | 0.025675 | | 3 1 3 1 | 1 1 1 3 | 39 23 | (+) 764 | 0.024512 | | 3 1 3 1 | 1 1 1 3 | 39 23 | (-) 764 | 0.025675 | | 1 2 2 1 | 1 1 1 3 | 16 11 | (-) 1077 | -0.024474 | | 1 3 3 1 | 1 1 1 3 | 18 11 | (-) 1516 | -0.024474 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9887 Printed all single excitations greater than 0.198759 Printed all double excitations greater than 0.022245 ******************************************************************************* -------------------------- 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= 0.537863 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2352378490 6.4011474891 2 0.4875557999 13.2670681957 3 0.5347080182 14.5501453220 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -124.145307863376161 @@ 2 2 -123.892989912417235 @@ 2 3 -123.845837694196561 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.4011 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.1949 % Double Excitation Contribution : 5.8051 % ||T1||/||T2|| : 4.0282 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 11 | | 0.945641 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 6 1 2 | 5 17 | 453 | -0.110298 | | 2 1 1 1 | 2 6 2 2 | 7 17 | 455 | 0.090268 | | 2 1 1 1 | 3 6 2 2 | 8 17 | 456 | -0.065010 | | 1 1 2 1 | 10 9 1 1 | 25 9 | 249 | 0.048606 | | 1 1 2 1 | 6 7 1 2 | 21 18 | 497 | -0.059404 | | 3 3 2 1 | 5 3 1 2 | 11 8 | 1327 | -0.065010 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9638 Printed all single excitations greater than 0.194108 Printed all double excitations greater than 0.048188 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.2671 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 73.7374 % Double Excitation Contribution : 26.2626 % ||T1||/||T2|| : 1.6756 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 | | 0.798955 | | 2 1 | 2 3 | 12 | | 0.209323 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 1 6 1 2 | 16 17 | 464 | 0.319204 | | 1 1 2 1 | 6 6 1 2 | 21 17 | 469 | 0.182210 | | 2 1 3 3 | 4 3 1 1 | 15 20 | 1523 | 0.168618 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9196 Printed all single excitations greater than 0.171741 Printed all double excitations greater than 0.102494 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.5501 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 83.4891 % Double Excitation Contribution : 16.5109 % ||T1||/||T2|| : 2.2487 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 16 | | 0.295364 | | 2 1 | 1 2 | 6 | | -0.194503 | | 2 1 | 2 3 | 12 | | 0.828479 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 6 1 2 | 5 17 | 453 | 0.176835 | | 2 1 1 1 | 1 6 2 2 | 6 17 | 454 | -0.274714 | | 1 1 2 1 | 5 7 1 2 | 20 18 | 496 | -0.137024 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9680 Printed all single excitations greater than 0.182745 Printed all double excitations greater than 0.081267 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= 0.534708 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.235246 6.401380 2 0.487598 13.268212 3 0.534716 14.550359 Converged root to diff. -0.000008 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 3 -123.845829839040888 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.4014 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.1950 % Double Excitation Contribution : 5.8050 % ||T1||/||T2|| : 4.0282 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 11 | | 0.945637 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 6 1 2 | 5 17 | 453 | -0.110299 | | 2 1 1 1 | 2 6 2 2 | 7 17 | 455 | 0.090268 | | 2 1 1 1 | 3 6 2 2 | 8 17 | 456 | -0.065010 | | 1 1 2 1 | 10 9 1 1 | 25 9 | 249 | 0.048597 | | 1 1 2 1 | 6 7 1 2 | 21 18 | 497 | -0.059404 | | 3 3 2 1 | 5 3 1 2 | 11 8 | 1327 | -0.065010 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9638 Printed all single excitations greater than 0.194108 Printed all double excitations greater than 0.048187 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.2682 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 73.7508 % Double Excitation Contribution : 26.2492 % ||T1||/||T2|| : 1.6762 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 | | 0.799037 | | 2 1 | 2 3 | 12 | | 0.209274 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 1 6 1 2 | 16 17 | 464 | 0.319130 | | 1 1 2 1 | 6 6 1 2 | 21 17 | 469 | 0.182149 | | 2 1 3 3 | 4 3 1 1 | 15 20 | 1523 | 0.168591 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9196 Printed all single excitations greater than 0.171757 Printed all double excitations greater than 0.102468 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.5504 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 83.4891 % Double Excitation Contribution : 16.5109 % ||T1||/||T2|| : 2.2487 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 16 | | 0.295359 | | 2 1 | 1 2 | 6 | | -0.194469 | | 2 1 | 2 3 | 12 | | 0.828486 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 6 1 2 | 5 17 | 453 | 0.176828 | | 2 1 1 1 | 1 6 2 2 | 6 17 | 454 | -0.274720 | | 1 1 2 1 | 5 7 1 2 | 20 18 | 496 | -0.137023 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9680 Printed all single excitations greater than 0.182745 Printed all double excitations greater than 0.081267 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= 0.487598 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.235388 6.405227 2 0.488170 13.283784 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= 0.488170 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.235386 6.405186 2 0.488164 13.283611 Converged root to diff. 0.000006 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -123.892381968699851 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.4052 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.2114 % Double Excitation Contribution : 5.7886 % ||T1||/||T2|| : 4.0343 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 | | 0.945675 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 6 1 2 | 5 17 | 453 | -0.110188 | | 2 1 1 1 | 2 6 2 2 | 7 17 | 455 | 0.090230 | | 2 1 1 1 | 3 6 2 2 | 8 17 | 456 | -0.065002 | | 1 1 2 1 | 10 9 1 1 | 25 9 | 249 | 0.048290 | | 1 1 2 1 | 6 7 1 2 | 21 18 | 497 | -0.059383 | | 3 3 2 1 | 5 3 1 2 | 11 8 | 1327 | -0.065002 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9638 Printed all single excitations greater than 0.194125 Printed all double excitations greater than 0.048119 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.2836 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 74.3351 % Double Excitation Contribution : 25.6649 % ||T1||/||T2|| : 1.7019 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 | | 0.802190 | | 2 1 | 2 3 | 12 | | 0.209302 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 1 6 1 2 | 16 17 | 464 | 0.314178 | | 1 1 2 1 | 6 6 1 2 | 21 17 | 469 | 0.178684 | | 2 1 3 3 | 4 3 1 1 | 15 20 | 1523 | 0.165593 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9194 Printed all single excitations greater than 0.172436 Printed all double excitations greater than 0.101321 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.235386 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.236045 6.423113 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.236045 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.236044 6.423076 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 -124.144501989073589 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.4231 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.2846 % Double Excitation Contribution : 5.7154 % ||T1||/||T2|| : 4.0616 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 | | 0.945804 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 6 1 2 | 5 17 | 453 | -0.109625 | | 2 1 1 1 | 2 6 2 2 | 7 17 | 455 | 0.090024 | | 2 1 1 1 | 3 6 2 2 | 8 17 | 456 | -0.064991 | | 1 1 2 1 | 6 7 1 2 | 21 18 | 497 | -0.059309 | | 3 3 2 1 | 5 3 1 2 | 11 8 | 1327 | -0.064991 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9626 Printed all single excitations greater than 0.194201 Printed all double excitations greater than 0.047814 ******************************************************************************* -------------------------- 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= 0.527829 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1285629289 3.4983752536 2 0.4608349463 12.5399567823 3 0.4902893601 13.3414521510 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -124.251982783439971 @@ 2 2 -123.919710766005338 @@ 2 3 -123.890256352272104 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.4984 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3767 % Double Excitation Contribution (+/-): 0.0862 % / 0.5371 % ||T1||/||T2|| : 12.6270 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 | | 0.962188 | | 2 1 | 2 3 | 12 | | -0.253259 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 6 1 2 | 5 17 | (-) 453 | 0.025403 | | 2 1 1 1 | 1 6 2 2 | 6 17 | (-) 454 | 0.024545 | | 2 1 1 1 | 2 6 2 2 | 7 17 | (-) 455 | -0.021944 | | 2 1 3 3 | 4 3 1 1 | 15 20 | (-) 1523 | -0.020232 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9960 Printed all single excitations greater than 0.199376 Printed all double excitations greater than 0.015790 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.5400 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 86.1268 % Double Excitation Contribution (+/-): 3.5518 % / 10.3214 % ||T1||/||T2|| : 2.4916 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 | | 0.894438 | | 2 1 | 2 2 | 7 | | -0.216688 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 6 6 1 2 | 21 17 | (+) 469 | 0.159965 | | 1 1 2 1 | 6 6 1 2 | 21 17 | (-) 469 | -0.175436 | | 2 1 3 3 | 4 3 1 1 | 15 20 | (-) 1523 | -0.205909 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9725 Printed all single excitations greater than 0.185609 Printed all double excitations greater than 0.074494 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.3415 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 58.4304 % Double Excitation Contribution (+/-): 10.6749 % / 30.8948 % ||T1||/||T2|| : 1.1856 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 16 | | 0.224292 | | 2 1 | 1 2 | 6 | | 0.661271 | | 2 1 | 2 2 | 7 | | -0.173794 | | 2 1 | 2 3 | 12 | | -0.227521 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 1 6 1 2 | 16 17 | (-) 464 | -0.168329 | | 1 1 2 1 | 6 6 1 2 | 21 17 | (+) 469 | -0.297016 | | 1 1 2 1 | 6 6 1 2 | 21 17 | (-) 469 | 0.211886 | | 2 1 3 3 | 4 3 1 1 | 15 20 | (-) 1523 | 0.413070 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9495 Printed all single excitations greater than 0.152880 Printed all double excitations greater than 0.128949 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= 0.490289 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.128629 3.500167 2 0.461490 12.557783 3 0.491472 13.373631 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= 0.491472 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.128627 3.500125 2 0.461480 12.557511 3 0.491440 13.372754 Converged root to diff. 0.000032 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 3 -123.889106047851996 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.5001 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3786 % Double Excitation Contribution (+/-): 0.0858 % / 0.5355 % ||T1||/||T2|| : 12.6464 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 | | 0.962168 | | 2 1 | 2 3 | 12 | | -0.253369 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 6 1 2 | 5 17 | (-) 453 | 0.025393 | | 2 1 1 1 | 1 6 2 2 | 6 17 | (-) 454 | 0.024538 | | 2 1 1 1 | 2 6 2 2 | 7 17 | (-) 455 | -0.021939 | | 2 1 3 3 | 4 3 1 1 | 15 20 | (-) 1523 | -0.020129 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9960 Printed all single excitations greater than 0.199378 Printed all double excitations greater than 0.015766 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.5575 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 87.0833 % Double Excitation Contribution (+/-): 3.2817 % / 9.6350 % ||T1||/||T2|| : 2.5965 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 | | 0.899390 | | 2 1 | 2 2 | 7 | | -0.218002 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 6 6 1 2 | 21 17 | (+) 469 | 0.152166 | | 1 1 2 1 | 6 6 1 2 | 21 17 | (-) 469 | -0.168452 | | 2 1 3 3 | 4 3 1 1 | 15 20 | (-) 1523 | -0.196549 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9729 Printed all single excitations greater than 0.186637 Printed all double excitations greater than 0.071880 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.3728 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 56.4095 % Double Excitation Contribution (+/-): 11.1824 % / 32.4082 % ||T1||/||T2|| : 1.1376 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 16 | | 0.231979 | | 2 1 | 1 2 | 6 | | 0.641732 | | 2 1 | 2 2 | 7 | | -0.169263 | | 2 1 | 2 3 | 12 | | -0.234260 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 1 6 1 2 | 16 17 | (-) 464 | -0.171401 | | 1 1 2 1 | 6 6 1 2 | 21 17 | (+) 469 | -0.304839 | | 1 1 2 1 | 6 6 1 2 | 21 17 | (-) 469 | 0.219426 | | 2 1 3 3 | 4 3 1 1 | 15 20 | (-) 1523 | 0.424340 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9485 Printed all single excitations greater than 0.150212 Printed all double excitations greater than 0.132046 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= 0.461480 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.128679 3.501529 2 0.461951 12.570317 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= 0.461951 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.128678 3.501511 2 0.461942 12.570089 Converged root to diff. 0.000008 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -123.918603429253665 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.5015 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3803 % Double Excitation Contribution (+/-): 0.0855 % / 0.5341 % ||T1||/||T2|| : 12.6640 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 | | 0.962148 | | 2 1 | 2 3 | 12 | | -0.253471 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 6 1 2 | 5 17 | (-) 453 | 0.025365 | | 2 1 1 1 | 1 6 2 2 | 6 17 | (-) 454 | 0.024528 | | 2 1 1 1 | 2 6 2 2 | 7 17 | (-) 455 | -0.021924 | | 2 1 3 3 | 4 3 1 1 | 15 20 | (-) 1523 | -0.020049 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9960 Printed all single excitations greater than 0.199379 Printed all double excitations greater than 0.015744 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.5701 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 87.7859 % Double Excitation Contribution (+/-): 3.0838 % / 9.1303 % ||T1||/||T2|| : 2.6809 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 | | 0.902973 | | 2 1 | 2 2 | 7 | | -0.218976 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 6 6 1 2 | 21 17 | (+) 469 | 0.146204 | | 1 1 2 1 | 6 6 1 2 | 21 17 | (-) 469 | -0.163089 | | 2 1 3 3 | 4 3 1 1 | 15 20 | (-) 1523 | -0.189327 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9732 Printed all single excitations greater than 0.187388 Printed all double excitations greater than 0.069897 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.128678 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.129155 3.514483 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.129155 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.129154 3.514473 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 -124.251391217155486 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.5145 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3955 % Double Excitation Contribution (+/-): 0.0829 % / 0.5216 % ||T1||/||T2|| : 12.8233 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 | | 0.961971 | | 2 1 | 2 3 | 12 | | -0.254391 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 6 1 2 | 5 17 | (-) 453 | 0.025165 | | 2 1 1 1 | 1 6 2 2 | 6 17 | (-) 454 | 0.024463 | | 2 1 1 1 | 2 6 2 2 | 7 17 | (-) 455 | -0.021825 | | 2 1 3 3 | 4 3 1 1 | 15 20 | (-) 1523 | -0.019270 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9961 Printed all single excitations greater than 0.199395 Printed all double excitations greater than 0.015549 ******************************************************************************* -------------------------- 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= 0.537863 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2352378490 6.4011474891 2 0.4875557999 13.2670681957 3 0.5347080182 14.5501453220 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -124.145307863376161 @@ 3 2 -123.892989912417235 @@ 3 3 -123.845837694196547 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.4011 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.1949 % Double Excitation Contribution : 5.8051 % ||T1||/||T2|| : 4.0282 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 11 | | 0.945641 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 10 1 1 | 2 10 | 254 | 0.048606 | | 3 1 1 1 | 5 6 1 2 | 5 17 | 453 | -0.110298 | | 3 1 1 1 | 2 6 2 2 | 7 17 | 455 | 0.090268 | | 3 1 1 1 | 3 6 2 2 | 8 17 | 456 | 0.065010 | | 1 1 3 1 | 4 7 1 2 | 21 18 | 497 | -0.059404 | | 3 2 2 1 | 5 3 1 2 | 11 8 | 1327 | -0.065010 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9638 Printed all single excitations greater than 0.194108 Printed all double excitations greater than 0.048188 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.2671 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 73.7374 % Double Excitation Contribution : 26.2626 % ||T1||/||T2|| : 1.6756 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 | | 0.798955 | | 3 1 | 2 3 | 12 | | 0.209323 | +-----------------------------------------------------------------------------+ | 4 1 2 1 | 1 6 1 2 | 16 17 | 464 | 0.182210 | | 1 1 3 1 | 4 6 1 2 | 21 17 | 469 | 0.319204 | | 4 2 1 1 | 1 2 2 3 | 3 12 | 1383 | 0.168618 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9196 Printed all single excitations greater than 0.171741 Printed all double excitations greater than 0.102494 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.5501 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 83.4891 % Double Excitation Contribution : 16.5109 % ||T1||/||T2|| : 2.2487 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 18 | | 0.295364 | | 3 1 | 1 2 | 6 | | -0.194503 | | 3 1 | 2 3 | 12 | | 0.828479 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 6 1 2 | 5 17 | 453 | 0.176835 | | 3 1 1 1 | 1 6 2 2 | 6 17 | 454 | -0.274714 | | 1 1 3 1 | 3 7 1 2 | 20 18 | 496 | -0.137024 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9680 Printed all single excitations greater than 0.182745 Printed all double excitations greater than 0.081267 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= 0.534708 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.235246 6.401380 2 0.487598 13.268212 3 0.534716 14.550359 Converged root to diff. -0.000008 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 3 -123.845829839040874 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.4014 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.1950 % Double Excitation Contribution : 5.8050 % ||T1||/||T2|| : 4.0282 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 11 | | 0.945637 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 10 1 1 | 2 10 | 254 | 0.048597 | | 3 1 1 1 | 5 6 1 2 | 5 17 | 453 | -0.110299 | | 3 1 1 1 | 2 6 2 2 | 7 17 | 455 | 0.090268 | | 3 1 1 1 | 3 6 2 2 | 8 17 | 456 | 0.065010 | | 1 1 3 1 | 4 7 1 2 | 21 18 | 497 | -0.059404 | | 3 2 2 1 | 5 3 1 2 | 11 8 | 1327 | -0.065010 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9638 Printed all single excitations greater than 0.194108 Printed all double excitations greater than 0.048187 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.2682 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 73.7508 % Double Excitation Contribution : 26.2492 % ||T1||/||T2|| : 1.6762 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 | | 0.799037 | | 3 1 | 2 3 | 12 | | 0.209274 | +-----------------------------------------------------------------------------+ | 4 1 2 1 | 1 6 1 2 | 16 17 | 464 | 0.182149 | | 1 1 3 1 | 4 6 1 2 | 21 17 | 469 | 0.319130 | | 4 2 1 1 | 1 2 2 3 | 3 12 | 1383 | 0.168591 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9196 Printed all single excitations greater than 0.171757 Printed all double excitations greater than 0.102468 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.5504 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 83.4891 % Double Excitation Contribution : 16.5109 % ||T1||/||T2|| : 2.2487 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 18 | | 0.295359 | | 3 1 | 1 2 | 6 | | -0.194469 | | 3 1 | 2 3 | 12 | | 0.828486 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 6 1 2 | 5 17 | 453 | 0.176828 | | 3 1 1 1 | 1 6 2 2 | 6 17 | 454 | -0.274720 | | 1 1 3 1 | 3 7 1 2 | 20 18 | 496 | -0.137023 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9680 Printed all single excitations greater than 0.182745 Printed all double excitations greater than 0.081267 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= 0.487598 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.235388 6.405227 2 0.488170 13.283784 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= 0.488170 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.235386 6.405186 2 0.488164 13.283611 Converged root to diff. 0.000006 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -123.892381968699851 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.4052 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.2114 % Double Excitation Contribution : 5.7886 % ||T1||/||T2|| : 4.0343 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 | | 0.945675 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 10 1 1 | 2 10 | 254 | 0.048290 | | 3 1 1 1 | 5 6 1 2 | 5 17 | 453 | -0.110188 | | 3 1 1 1 | 2 6 2 2 | 7 17 | 455 | 0.090230 | | 3 1 1 1 | 3 6 2 2 | 8 17 | 456 | 0.065002 | | 1 1 3 1 | 4 7 1 2 | 21 18 | 497 | -0.059383 | | 3 2 2 1 | 5 3 1 2 | 11 8 | 1327 | -0.065002 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9638 Printed all single excitations greater than 0.194125 Printed all double excitations greater than 0.048119 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.2836 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 74.3351 % Double Excitation Contribution : 25.6649 % ||T1||/||T2|| : 1.7019 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 | | 0.802190 | | 3 1 | 2 3 | 12 | | 0.209302 | +-----------------------------------------------------------------------------+ | 4 1 2 1 | 1 6 1 2 | 16 17 | 464 | 0.178684 | | 1 1 3 1 | 4 6 1 2 | 21 17 | 469 | 0.314178 | | 4 2 1 1 | 1 2 2 3 | 3 12 | 1383 | 0.165593 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9194 Printed all single excitations greater than 0.172436 Printed all double excitations greater than 0.101321 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.235386 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.236045 6.423113 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.236045 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.236044 6.423076 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 -124.144501989073589 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.4231 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.2846 % Double Excitation Contribution : 5.7154 % ||T1||/||T2|| : 4.0616 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 | | 0.945804 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 6 1 2 | 5 17 | 453 | -0.109625 | | 3 1 1 1 | 2 6 2 2 | 7 17 | 455 | 0.090024 | | 3 1 1 1 | 3 6 2 2 | 8 17 | 456 | 0.064991 | | 1 1 3 1 | 4 7 1 2 | 21 18 | 497 | -0.059309 | | 3 2 2 1 | 5 3 1 2 | 11 8 | 1327 | -0.064991 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9626 Printed all single excitations greater than 0.194201 Printed all double excitations greater than 0.047814 ******************************************************************************* -------------------------- 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= 0.527829 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1285629289 3.4983752536 2 0.4608349463 12.5399567823 3 0.4902893601 13.3414521510 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -124.251982783439971 @@ 3 2 -123.919710766005338 @@ 3 3 -123.890256352272104 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.4984 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3767 % Double Excitation Contribution (+/-): 0.0862 % / 0.5371 % ||T1||/||T2|| : 12.6270 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 | | 0.962188 | | 3 1 | 2 3 | 12 | | -0.253259 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 6 1 2 | 5 17 | (-) 453 | 0.025403 | | 3 1 1 1 | 1 6 2 2 | 6 17 | (-) 454 | 0.024545 | | 3 1 1 1 | 2 6 2 2 | 7 17 | (-) 455 | -0.021944 | | 4 2 1 1 | 1 2 2 3 | 3 12 | (-) 1383 | -0.020232 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9960 Printed all single excitations greater than 0.199376 Printed all double excitations greater than 0.015790 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.5400 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 86.1268 % Double Excitation Contribution (+/-): 3.5518 % / 10.3214 % ||T1||/||T2|| : 2.4916 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 | | 0.894438 | | 3 1 | 2 2 | 7 | | -0.216688 | +-----------------------------------------------------------------------------+ | 4 1 2 1 | 1 6 1 2 | 16 17 | (-) 464 | -0.175436 | | 4 2 1 1 | 1 2 2 3 | 3 12 | (+) 1383 | -0.159965 | | 4 2 1 1 | 1 2 2 3 | 3 12 | (-) 1383 | -0.205909 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9725 Printed all single excitations greater than 0.185609 Printed all double excitations greater than 0.074494 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.3415 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 58.4304 % Double Excitation Contribution (+/-): 10.6749 % / 30.8948 % ||T1||/||T2|| : 1.1856 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 18 | | 0.224292 | | 3 1 | 1 2 | 6 | | 0.661271 | | 3 1 | 2 2 | 7 | | -0.173794 | | 3 1 | 2 3 | 12 | | -0.227521 | +-----------------------------------------------------------------------------+ | 4 1 2 1 | 1 6 1 2 | 16 17 | (-) 464 | 0.211886 | | 1 1 3 1 | 4 6 1 2 | 21 17 | (-) 469 | -0.168329 | | 4 2 1 1 | 1 2 2 3 | 3 12 | (+) 1383 | 0.297016 | | 4 2 1 1 | 1 2 2 3 | 3 12 | (-) 1383 | 0.413070 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9495 Printed all single excitations greater than 0.152880 Printed all double excitations greater than 0.128949 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= 0.490289 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.128629 3.500167 2 0.461490 12.557783 3 0.491472 13.373631 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= 0.491472 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.128627 3.500125 2 0.461480 12.557511 3 0.491440 13.372754 Converged root to diff. 0.000032 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 3 -123.889106047851996 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.5001 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3786 % Double Excitation Contribution (+/-): 0.0858 % / 0.5355 % ||T1||/||T2|| : 12.6464 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 | | 0.962168 | | 3 1 | 2 3 | 12 | | -0.253369 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 6 1 2 | 5 17 | (-) 453 | 0.025393 | | 3 1 1 1 | 1 6 2 2 | 6 17 | (-) 454 | 0.024538 | | 3 1 1 1 | 2 6 2 2 | 7 17 | (-) 455 | -0.021939 | | 4 2 1 1 | 1 2 2 3 | 3 12 | (-) 1383 | -0.020129 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9960 Printed all single excitations greater than 0.199378 Printed all double excitations greater than 0.015766 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.5575 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 87.0833 % Double Excitation Contribution (+/-): 3.2817 % / 9.6350 % ||T1||/||T2|| : 2.5965 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 | | 0.899390 | | 3 1 | 2 2 | 7 | | -0.218002 | +-----------------------------------------------------------------------------+ | 4 1 2 1 | 1 6 1 2 | 16 17 | (-) 464 | -0.168452 | | 4 2 1 1 | 1 2 2 3 | 3 12 | (+) 1383 | -0.152166 | | 4 2 1 1 | 1 2 2 3 | 3 12 | (-) 1383 | -0.196549 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9729 Printed all single excitations greater than 0.186637 Printed all double excitations greater than 0.071880 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.3728 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 56.4095 % Double Excitation Contribution (+/-): 11.1824 % / 32.4082 % ||T1||/||T2|| : 1.1376 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 18 | | 0.231979 | | 3 1 | 1 2 | 6 | | 0.641732 | | 3 1 | 2 2 | 7 | | -0.169263 | | 3 1 | 2 3 | 12 | | -0.234260 | +-----------------------------------------------------------------------------+ | 4 1 2 1 | 1 6 1 2 | 16 17 | (-) 464 | 0.219426 | | 1 1 3 1 | 4 6 1 2 | 21 17 | (-) 469 | -0.171401 | | 4 2 1 1 | 1 2 2 3 | 3 12 | (+) 1383 | 0.304839 | | 4 2 1 1 | 1 2 2 3 | 3 12 | (-) 1383 | 0.424340 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9485 Printed all single excitations greater than 0.150212 Printed all double excitations greater than 0.132046 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= 0.461480 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.128679 3.501529 2 0.461951 12.570317 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= 0.461951 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.128678 3.501511 2 0.461942 12.570089 Converged root to diff. 0.000008 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -123.918603429253665 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.5015 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3803 % Double Excitation Contribution (+/-): 0.0855 % / 0.5341 % ||T1||/||T2|| : 12.6640 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 | | 0.962148 | | 3 1 | 2 3 | 12 | | -0.253471 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 6 1 2 | 5 17 | (-) 453 | 0.025365 | | 3 1 1 1 | 1 6 2 2 | 6 17 | (-) 454 | 0.024528 | | 3 1 1 1 | 2 6 2 2 | 7 17 | (-) 455 | -0.021924 | | 4 2 1 1 | 1 2 2 3 | 3 12 | (-) 1383 | -0.020049 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9960 Printed all single excitations greater than 0.199379 Printed all double excitations greater than 0.015744 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.5701 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 87.7859 % Double Excitation Contribution (+/-): 3.0838 % / 9.1303 % ||T1||/||T2|| : 2.6809 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 | | 0.902973 | | 3 1 | 2 2 | 7 | | -0.218976 | +-----------------------------------------------------------------------------+ | 4 1 2 1 | 1 6 1 2 | 16 17 | (-) 464 | -0.163089 | | 4 2 1 1 | 1 2 2 3 | 3 12 | (+) 1383 | -0.146204 | | 4 2 1 1 | 1 2 2 3 | 3 12 | (-) 1383 | -0.189327 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9732 Printed all single excitations greater than 0.187388 Printed all double excitations greater than 0.069897 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.128678 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.129155 3.514483 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.129155 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.129154 3.514473 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 -124.251391217155486 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.5145 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3955 % Double Excitation Contribution (+/-): 0.0829 % / 0.5216 % ||T1||/||T2|| : 12.8233 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 | | 0.961971 | | 3 1 | 2 3 | 12 | | -0.254391 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 6 1 2 | 5 17 | (-) 453 | 0.025165 | | 3 1 1 1 | 1 6 2 2 | 6 17 | (-) 454 | 0.024463 | | 3 1 1 1 | 2 6 2 2 | 7 17 | (-) 455 | -0.021825 | | 4 2 1 1 | 1 2 2 3 | 3 12 | (-) 1383 | -0.019270 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9961 Printed all single excitations greater than 0.199395 Printed all double excitations greater than 0.015549 ******************************************************************************* -------------------------- 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= 0.450368 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3754726332 10.2171300820 2 0.3881866834 10.5630969885 3 0.4233801836 11.5207608423 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -124.005073079158535 @@ 4 2 -123.992359028899713 @@ 4 3 -123.957165528767433 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.2171 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 66.9700 % Double Excitation Contribution : 33.0300 % ||T1||/||T2|| : 1.4239 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 | | 0.562396 | | 3 2 | 1 1 | 7 | | 0.562396 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 3 | 11 11 | 291 | 0.465912 | | 3 2 1 1 | 2 1 3 3 | 12 11 | 292 | -0.119710 | | 3 2 1 1 | 1 2 3 3 | 11 12 | 319 | -0.119710 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9372 Printed all single excitations greater than 0.163670 Printed all double excitations greater than 0.114943 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.5631 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.6954 % Double Excitation Contribution : 10.3046 % ||T1||/||T2|| : 2.9503 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 | | -0.654309 | | 3 2 | 1 1 | 7 | | 0.654309 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 8 2 2 | 4 19 | 1076 | -0.098602 | | 3 1 2 1 | 3 7 1 2 | 9 18 | 1065 | 0.073944 | | 3 1 2 1 | 3 8 1 2 | 9 19 | 1081 | -0.098602 | | 3 1 2 1 | 5 10 1 3 | 11 32 | 1291 | 0.098602 | | 2 1 3 1 | 5 9 1 3 | 16 31 | 1280 | -0.073944 | | 2 1 3 1 | 5 10 1 3 | 16 32 | 1296 | 0.098602 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9519 Printed all single excitations greater than 0.189415 Printed all double excitations greater than 0.064202 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 11.5208 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 25.2970 % Double Excitation Contribution : 74.7030 % ||T1||/||T2|| : 0.5819 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 | | 0.331711 | | 3 2 | 1 1 | 7 | | 0.331711 | | 4 1 | 1 3 | 5 | | 0.149140 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 3 | 11 11 | 291 | -0.786218 | | 3 2 1 1 | 2 1 3 3 | 12 11 | 292 | 0.197871 | | 3 2 1 1 | 1 2 3 3 | 11 12 | 319 | 0.197871 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9689 Printed all single excitations greater than 0.100592 Printed all double excitations greater than 0.172862 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= 0.423380 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.375638 10.221626 2 0.388279 10.565597 3 0.423660 11.528387 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= 0.423660 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.375636 10.221585 2 0.388278 10.565575 3 0.423658 11.528308 Converged root to diff. 0.000003 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -123.956888179608242 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.2216 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 67.1877 % Double Excitation Contribution : 32.8123 % ||T1||/||T2|| : 1.4310 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 | | 0.563350 | | 3 2 | 1 1 | 7 | | 0.563350 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 3 | 11 11 | 291 | 0.464086 | | 3 2 1 1 | 2 1 3 3 | 12 11 | 292 | -0.119308 | | 3 2 1 1 | 1 2 3 3 | 11 12 | 319 | -0.119308 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9373 Printed all single excitations greater than 0.163936 Printed all double excitations greater than 0.114564 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.5656 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.7591 % Double Excitation Contribution : 10.2409 % ||T1||/||T2|| : 2.9605 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 | | -0.654560 | | 3 2 | 1 1 | 7 | | 0.654560 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 8 2 2 | 4 19 | 1076 | -0.098087 | | 3 1 2 1 | 3 7 1 2 | 9 18 | 1065 | 0.073700 | | 3 1 2 1 | 3 8 1 2 | 9 19 | 1081 | -0.098087 | | 3 1 2 1 | 5 10 1 3 | 11 32 | 1291 | 0.098087 | | 2 1 3 1 | 5 9 1 3 | 16 31 | 1280 | -0.073700 | | 2 1 3 1 | 5 10 1 3 | 16 32 | 1296 | 0.098087 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9520 Printed all single excitations greater than 0.189483 Printed all double excitations greater than 0.064003 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 11.5283 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 25.1590 % Double Excitation Contribution : 74.8410 % ||T1||/||T2|| : 0.5798 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 | | 0.330648 | | 3 2 | 1 1 | 7 | | 0.330648 | | 4 1 | 1 3 | 5 | | 0.149525 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 3 | 11 11 | 291 | -0.787262 | | 3 2 1 1 | 2 1 3 3 | 12 11 | 292 | 0.198253 | | 3 2 1 1 | 1 2 3 3 | 11 12 | 319 | 0.198253 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9692 Printed all single excitations greater than 0.100317 Printed all double excitations greater than 0.173021 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= 0.388278 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.375847 10.227307 2 0.388395 10.568762 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= 0.388395 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.375846 10.227290 2 0.388395 10.568753 Converged root to diff. 0.000000 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -123.992151157230126 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.2273 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 67.4590 % Double Excitation Contribution : 32.5410 % ||T1||/||T2|| : 1.4398 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 | | 0.564539 | | 3 2 | 1 1 | 7 | | 0.564539 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 3 | 11 11 | 291 | 0.461820 | | 3 2 1 1 | 2 1 3 3 | 12 11 | 292 | -0.118803 | | 3 2 1 1 | 1 2 3 3 | 11 12 | 319 | -0.118803 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9375 Printed all single excitations greater than 0.164267 Printed all double excitations greater than 0.114089 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.5688 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.8401 % Double Excitation Contribution : 10.1599 % ||T1||/||T2|| : 2.9737 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 | | -0.654876 | | 3 2 | 1 1 | 7 | | 0.654876 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 8 2 2 | 4 19 | 1076 | -0.097444 | | 3 1 2 1 | 3 7 1 2 | 9 18 | 1065 | 0.073353 | | 3 1 2 1 | 3 8 1 2 | 9 19 | 1081 | -0.097444 | | 3 1 2 1 | 5 10 1 3 | 11 32 | 1291 | 0.097444 | | 2 1 3 1 | 5 9 1 3 | 16 31 | 1280 | -0.073353 | | 2 1 3 1 | 5 10 1 3 | 16 32 | 1296 | 0.097444 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9521 Printed all single excitations greater than 0.189568 Printed all double excitations greater than 0.063749 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.375846 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.375915 10.229164 Converged root to diff. -0.000069 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -124.004630828860499 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.2292 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 67.4968 % Double Excitation Contribution : 32.5032 % ||T1||/||T2|| : 1.4410 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 | | 0.564704 | | 3 2 | 1 1 | 7 | | 0.564704 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 3 | 11 11 | 291 | 0.461634 | | 3 2 1 1 | 2 1 3 3 | 12 11 | 292 | -0.118782 | | 3 2 1 1 | 1 2 3 3 | 11 12 | 319 | -0.118782 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9376 Printed all single excitations greater than 0.164313 Printed all double excitations greater than 0.114023 ******************************************************************************* -------------------------- 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= 0.428482 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3635957217 9.8939428794 2 0.3781634894 10.2903520033 3 0.4026154920 10.9557248422 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -124.016949990679223 @@ 4 2 -124.002382222982462 @@ 4 3 -123.977930220326797 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.8939 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 70.1364 % Double Excitation Contribution (+/-): 1.5385 % / 28.3251 % ||T1||/||T2|| : 1.5325 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 | | -0.578863 | | 3 2 | 1 1 | 7 | | 0.578863 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 3 | 11 11 | (-) 291 | -0.473334 | | 3 2 1 1 | 2 1 3 3 | 12 11 | (-) 292 | 0.128262 | | 3 2 1 1 | 1 2 3 3 | 11 12 | (-) 319 | 0.128262 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9629 Printed all single excitations greater than 0.167495 Printed all double excitations greater than 0.109295 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.2904 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.6380 % Double Excitation Contribution (+/-): 0.8056 % / 2.5564 % ||T1||/||T2|| : 5.3614 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 | | 0.678095 | | 3 2 | 1 1 | 7 | | 0.678095 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 8 2 2 | 4 19 | (-) 1076 | 0.048778 | | 3 1 2 1 | 3 7 1 2 | 9 18 | (+) 1065 | 0.039401 | | 3 1 2 1 | 3 7 1 2 | 9 18 | (-) 1065 | -0.038782 | | 3 1 2 1 | 3 8 1 2 | 9 19 | (-) 1081 | 0.042346 | | 3 1 2 1 | 5 10 1 3 | 11 32 | (-) 1291 | 0.042346 | | 2 1 3 1 | 5 9 1 3 | 16 31 | (+) 1280 | 0.039401 | | 2 1 3 1 | 5 9 1 3 | 16 31 | (-) 1280 | -0.038782 | | 2 1 3 1 | 5 10 1 3 | 16 32 | (-) 1296 | 0.048778 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9665 Printed all single excitations greater than 0.196609 Printed all double excitations greater than 0.036671 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.9557 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 81.9181 % Double Excitation Contribution (+/-): 1.1658 % / 16.9161 % ||T1||/||T2|| : 2.1285 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 | | -0.625207 | | 3 2 | 1 1 | 7 | | 0.625207 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 3 | 11 11 | (-) 291 | 0.341851 | | 3 2 1 1 | 2 1 3 3 | 12 11 | (-) 292 | -0.091930 | | 3 2 1 1 | 1 2 3 3 | 11 12 | (-) 319 | -0.091930 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9568 Printed all single excitations greater than 0.181017 Printed all double excitations greater than 0.085046 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= 0.402615 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.363852 9.900929 2 0.378212 10.291683 3 0.402842 10.961895 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= 0.402842 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.363851 9.900889 2 0.378214 10.291717 3 0.402841 10.961873 Converged root to diff. 0.000001 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -123.977704275498382 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.9009 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 70.4915 % Double Excitation Contribution (+/-): 1.5218 % / 27.9867 % ||T1||/||T2|| : 1.5456 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 | | -0.580329 | | 3 2 | 1 1 | 7 | | 0.580329 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 3 | 11 11 | (-) 291 | -0.470339 | | 3 2 1 1 | 2 1 3 3 | 12 11 | (-) 292 | 0.127506 | | 3 2 1 1 | 1 2 3 3 | 11 12 | (-) 319 | 0.127506 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9630 Printed all single excitations greater than 0.167918 Printed all double excitations greater than 0.108643 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.2917 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.6570 % Double Excitation Contribution (+/-): 0.8020 % / 2.5410 % ||T1||/||T2|| : 5.3771 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 | | 0.678170 | | 3 2 | 1 1 | 7 | | 0.678170 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 8 2 2 | 4 19 | (-) 1076 | 0.048508 | | 3 1 2 1 | 3 7 1 2 | 9 18 | (+) 1065 | 0.039286 | | 3 1 2 1 | 3 7 1 2 | 9 18 | (-) 1065 | -0.038683 | | 3 1 2 1 | 3 8 1 2 | 9 19 | (-) 1081 | 0.042085 | | 3 1 2 1 | 5 10 1 3 | 11 32 | (-) 1291 | 0.042085 | | 2 1 3 1 | 5 9 1 3 | 16 31 | (+) 1280 | 0.039286 | | 2 1 3 1 | 5 9 1 3 | 16 31 | (-) 1280 | -0.038683 | | 2 1 3 1 | 5 10 1 3 | 16 32 | (-) 1296 | 0.048508 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9665 Printed all single excitations greater than 0.196629 Printed all double excitations greater than 0.036568 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.9619 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 81.7530 % Double Excitation Contribution (+/-): 1.1634 % / 17.0836 % ||T1||/||T2|| : 2.1167 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 | | -0.624592 | | 3 2 | 1 1 | 7 | | 0.624592 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 3 | 11 11 | (-) 291 | 0.344251 | | 3 2 1 1 | 2 1 3 3 | 12 11 | (-) 292 | -0.092632 | | 3 2 1 1 | 1 2 3 3 | 11 12 | (-) 319 | -0.092632 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9570 Printed all single excitations greater than 0.180835 Printed all double excitations greater than 0.085433 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= 0.378214 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.364087 9.907306 2 0.378266 10.293132 Converged root to diff. -0.000052 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -124.002280073101275 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.9073 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 70.8131 % Double Excitation Contribution (+/-): 1.5052 % / 27.6817 % ||T1||/||T2|| : 1.5576 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 | | -0.581660 | | 3 2 | 1 1 | 7 | | 0.581660 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 3 | 11 11 | (-) 291 | -0.467647 | | 3 2 1 1 | 2 1 3 3 | 12 11 | (-) 292 | 0.126819 | | 3 2 1 1 | 1 2 3 3 | 11 12 | (-) 319 | 0.126819 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9631 Printed all single excitations greater than 0.168301 Printed all double excitations greater than 0.108050 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.2931 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.6753 % Double Excitation Contribution (+/-): 0.7986 % / 2.5261 % ||T1||/||T2|| : 5.3924 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 | | 0.678247 | | 3 2 | 1 1 | 7 | | 0.678247 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 8 2 2 | 4 19 | (-) 1076 | 0.048266 | | 3 1 2 1 | 3 7 1 2 | 9 18 | (+) 1065 | 0.039172 | | 3 1 2 1 | 3 7 1 2 | 9 18 | (-) 1065 | -0.038566 | | 3 1 2 1 | 3 8 1 2 | 9 19 | (-) 1081 | 0.041838 | | 3 1 2 1 | 5 10 1 3 | 11 32 | (-) 1291 | 0.041838 | | 2 1 3 1 | 5 9 1 3 | 16 31 | (+) 1280 | 0.039172 | | 2 1 3 1 | 5 9 1 3 | 16 31 | (-) 1280 | -0.038566 | | 2 1 3 1 | 5 10 1 3 | 16 32 | (-) 1296 | 0.048266 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9666 Printed all single excitations greater than 0.196647 Printed all double excitations greater than 0.036468 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.364087 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.364225 9.911068 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.364225 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.364225 9.911070 Converged root to diff. -0.000000 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -124.016320574494031 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.9111 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 70.9998 % Double Excitation Contribution (+/-): 1.4965 % / 27.5037 % ||T1||/||T2|| : 1.5647 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 | | -0.582435 | | 3 2 | 1 1 | 7 | | 0.582435 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 3 | 11 11 | (-) 291 | -0.466061 | | 3 2 1 1 | 2 1 3 3 | 12 11 | (-) 292 | 0.126411 | | 3 2 1 1 | 1 2 3 3 | 11 12 | (-) 319 | 0.126411 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9631 Printed all single excitations greater than 0.168523 Printed all double excitations greater than 0.107704 ******************************************************************************* ******************************************************************************* * * * * * SUMMARY OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* Total SCF energy: -124.1001136471 Total MP2 energy: -124.3566257813 Total CC2 energy: -124.3631181525 +=============================================================================+ | sym. | Exci. | CC2 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.3806022 | 10.35671 | 83532.516 | 94.41 | | ^1A1 | 2 | 0.3839079 | 10.44667 | 84258.042 | 95.34 | | ^1A1 | 3 | 0.4353718 | 11.84707 | 95553.065 | 93.47 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.3356108 | 9.13243 | 73658.058 | 99.41 | | ^3A1 | 2 | 0.3592859 | 9.77667 | 78854.146 | 98.10 | | ^3A1 | 3 | 0.3710362 | 10.09641 | 81433.025 | 97.87 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.2370280 | 6.44986 | 52021.638 | 97.33 | | ^1B1 | 2 | 0.4984189 | 13.56267 | 109390.298 | 93.47 | | ^1B1 | 3 | 0.5466074 | 14.87394 | 119966.448 | 95.99 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.1203593 | 3.27514 | 26415.823 | 99.71 | | ^3B1 | 2 | 0.4649724 | 12.65254 | 102049.644 | 97.91 | | ^3B1 | 3 | 0.5257110 | 14.30532 | 115380.220 | 99.04 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.2370280 | 6.44986 | 52021.638 | 97.33 | | ^1B2 | 2 | 0.4984189 | 13.56267 | 109390.298 | 93.47 | | ^1B2 | 3 | 0.5466074 | 14.87394 | 119966.448 | 95.99 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.1203593 | 3.27514 | 26415.823 | 99.71 | | ^3B2 | 2 | 0.4649724 | 12.65254 | 102049.644 | 97.91 | | ^3B2 | 3 | 0.5257110 | 14.30532 | 115380.220 | 99.04 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.3806024 | 10.35672 | 83532.579 | 92.71 | | ^1A2 | 2 | 0.3811012 | 10.37029 | 83642.055 | 93.39 | | ^1A2 | 3 | 0.7550172 | 20.54506 | 165707.127 | 91.94 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.3710399 | 10.09651 | 81433.843 | 97.87 | | ^3A2 | 2 | 0.3797724 | 10.33413 | 83350.410 | 97.64 | | ^3A2 | 3 | 0.7561807 | 20.57672 | 165962.480 | 97.15 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -123.9825160010 2 ^1A1 -123.9792102600 3 ^1A1 -123.9277463502 1 ^3A1 -124.0275073424 2 ^3A1 -124.0038322246 3 ^3A1 -123.9920819872 1 ^1B1 -124.1260901291 2 ^1B1 -123.8646992785 3 ^1B1 -123.8165107893 1 ^3B1 -124.2427588051 2 ^3B1 -123.8981457591 3 ^3B1 -123.8374071840 1 ^1B2 -124.1260901291 2 ^1B2 -123.8646992785 3 ^1B2 -123.8165107893 1 ^3B2 -124.2427588051 2 ^3B2 -123.8981457591 3 ^3B2 -123.8374071840 1 ^1A2 -123.9825157125 2 ^1A2 -123.9820169036 3 ^1A2 -123.6081009197 1 ^3A2 -123.9920782591 2 ^3A2 -123.9833457386 3 ^3A2 -123.6069374492 Total SCF energy: -124.1001136471 Total RSTAR energy: -124.3631181525 Total CCSD energy: -124.3725775444 +=============================================================================+ | sym. | Exci. | CCSD Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.3831221 | 10.42528 | 84085.585 | 86.61 | | ^1A1 | 2 | 0.3943825 | 10.73169 | 86556.961 | 94.70 | | ^1A1 | 3 | 0.4503675 | 12.25512 | 98844.239 | 24.13 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.3438289 | 9.35606 | 75461.712 | 99.06 | | ^3A1 | 2 | 0.3653904 | 9.94278 | 80193.926 | 98.03 | | ^3A1 | 3 | 0.3798615 | 10.33656 | 83369.965 | 97.91 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.2378646 | 6.47263 | 52205.255 | 94.88 | | ^1B1 | 2 | 0.5038560 | 13.71062 | 110583.608 | 89.01 | | ^1B1 | 3 | 0.5378626 | 14.63599 | 118047.205 | 87.58 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.1288771 | 3.50693 | 28285.260 | 99.50 | | ^3B1 | 2 | 0.4726651 | 12.86187 | 103737.997 | 97.59 | | ^3B1 | 3 | 0.5278295 | 14.36297 | 115845.178 | 97.59 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.2378646 | 6.47263 | 52205.255 | 94.88 | | ^1B2 | 2 | 0.5038560 | 13.71062 | 110583.608 | 89.01 | | ^1B2 | 3 | 0.5378626 | 14.63599 | 118047.205 | 87.58 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.1288771 | 3.50693 | 28285.260 | 99.50 | | ^3B2 | 2 | 0.4726651 | 12.86187 | 103737.997 | 97.59 | | ^3B2 | 3 | 0.5278295 | 14.36297 | 115845.178 | 97.59 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.3831220 | 10.42528 | 84085.552 | 80.91 | | ^1A2 | 2 | 0.3918991 | 10.66412 | 86011.902 | 93.63 | | ^1A2 | 3 | 0.4503683 | 12.25514 | 98844.409 | 15.34 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.3776271 | 10.27576 | 82879.574 | 90.30 | | ^3A2 | 2 | 0.3798600 | 10.33652 | 83369.632 | 97.91 | | ^3A2 | 3 | 0.4284818 | 11.65958 | 94040.895 | 55.28 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -123.9894554271 2 ^1A1 -123.9781950092 3 ^1A1 -123.9222100504 1 ^3A1 -124.0287486842 2 ^3A1 -124.0071871293 3 ^3A1 -123.9927160291 1 ^1B1 -124.1347128988 2 ^1B1 -123.8687215505 3 ^1B1 -123.8347148997 1 ^3B1 -124.2437004170 2 ^3B1 -123.8999124476 3 ^3B1 -123.8447480733 1 ^1B2 -124.1347128988 2 ^1B2 -123.8687215505 3 ^1B2 -123.8347148997 1 ^3B2 -124.2437004170 2 ^3B2 -123.8999124476 3 ^3B2 -123.8447480733 1 ^1A2 -123.9894555741 2 ^1A2 -123.9806784777 3 ^1A2 -123.9222092749 1 ^3A2 -123.9949504164 2 ^3A2 -123.9927175478 3 ^3A2 -123.9440956965 Total SCF energy: -124.1001136471 Total RSTAR energy: -124.3725775444 Total CC3 energy: -124.3805457123 +=============================================================================+ | sym. | Exci. | CC3 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.3759119 | 10.22908 | 82503.129 | 77.02 | | ^1A1 | 2 | 0.3851048 | 10.47923 | 84520.723 | 92.83 | | ^1A1 | 3 | 0.4236588 | 11.52834 | 92982.358 | 36.79 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.3369186 | 9.16802 | 73945.091 | 98.76 | | ^3A1 | 2 | 0.3654177 | 9.94352 | 80199.922 | 96.92 | | ^3A1 | 3 | 0.3782616 | 10.29302 | 83018.818 | 96.68 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.2360437 | 6.42308 | 51805.609 | 94.28 | | ^1B1 | 2 | 0.4881637 | 13.28361 | 107139.557 | 74.34 | | ^1B1 | 3 | 0.5347159 | 14.55036 | 117356.568 | 83.49 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.1291545 | 3.51447 | 28346.135 | 99.40 | | ^3B1 | 2 | 0.4619423 | 12.57009 | 101384.611 | 87.79 | | ^3B1 | 3 | 0.4914397 | 13.37275 | 107858.538 | 56.41 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.2360437 | 6.42308 | 51805.609 | 94.28 | | ^1B2 | 2 | 0.4881637 | 13.28361 | 107139.557 | 74.34 | | ^1B2 | 3 | 0.5347159 | 14.55036 | 117356.568 | 83.49 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.1291545 | 3.51447 | 28346.135 | 99.40 | | ^3B2 | 2 | 0.4619423 | 12.57009 | 101384.611 | 87.79 | | ^3B2 | 3 | 0.4914397 | 13.37275 | 107858.538 | 56.41 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.3759149 | 10.22916 | 82503.780 | 67.50 | | ^1A2 | 2 | 0.3883946 | 10.56875 | 85242.751 | 89.84 | | ^1A2 | 3 | 0.4236575 | 11.52831 | 92982.080 | 25.16 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.3642251 | 9.91107 | 79938.177 | 71.00 | | ^3A2 | 2 | 0.3782656 | 10.29313 | 83019.711 | 96.68 | | ^3A2 | 3 | 0.4028414 | 10.96187 | 88413.475 | 81.75 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -124.0046337939 2 ^1A1 -123.9954409590 3 ^1A1 -123.9568869126 1 ^3A1 -124.0436270836 2 ^3A1 -124.0151279754 3 ^3A1 -124.0022841440 1 ^1B1 -124.1445019891 2 ^1B1 -123.8923819687 3 ^1B1 -123.8458298390 1 ^3B1 -124.2513912172 2 ^3B1 -123.9186034293 3 ^3B1 -123.8891060479 1 ^1B2 -124.1445019891 2 ^1B2 -123.8923819687 3 ^1B2 -123.8458298390 1 ^3B2 -124.2513912172 2 ^3B2 -123.9186034293 3 ^3B2 -123.8891060479 1 ^1A2 -124.0046308289 2 ^1A2 -123.9921511572 3 ^1A2 -123.9568881796 1 ^3A2 -124.0163205745 2 ^3A2 -124.0022800731 3 ^3A2 -123.9777042755 1 a.u. = 27.21138 eV. 1 a.u. = 219474.62934 cm-1. ******************************************************************************* ******************************************************************************* * * * * * END OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* CPU and wall time for CC : 954.756 141.372 Date and time (Linux) : Wed Oct 9 15:41:01 2019 Host name : nazare063.cluster .-------------------------------------. | End of Coupled Cluster Section (CC) | `-------------------------------------' Total CPU time used in DALTON: 15 minutes 55 seconds Total wall time used in DALTON: 2 minutes 21 seconds Date and time (Linux) : Wed Oct 9 15:41:01 2019 Host name : nazare063.cluster