************************************************************************ *************** 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 15:38:58 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 2.900 ******************************************************************* *********** Output from DALTON general input processing *********** ******************************************************************* -------------------------------------------------------------------------------- Overall default print level: 0 Print level for DALTON.STAT: 1 HERMIT 1- and 2-electron integral sections will be executed "Old" integral transformation used (limited to max 255 basis functions) Wave function sections will be executed (SIRIUS module) -------------------------------------------------------------------------------- **************************************************************************** *************** Output of molecule and basis set information *************** **************************************************************************** The two title cards from your ".mol" input: ------------------------------------------------------------------------ 1: CO/Scan 2: Dalton Run w/o symmetry ------------------------------------------------------------------------ Atomic type no. 1 -------------------- Nuclear charge: 5.00000 Number of symmetry independent centers: 1 Number of basis sets to read; 2 Basis set file used for this atomic type with Z = 5 : "/home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis/cc-pVDZ" Atomic type no. 2 -------------------- Nuclear charge: 9.00000 Number of symmetry independent centers: 1 Number of basis sets to read; 2 Basis set file used for this atomic type with Z = 9 : "/home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis/cc-pVDZ" SYMADD: Requested addition of symmetry -------------------------------------- Symmetry test threshold: 5.00E-06 @ The molecule is centered at center of mass and rotated @ so principal axes of inertia are along coordinate axes. Symmetry class found: C(oo,v) Symmetry Independent Centres ---------------------------- 9 : 0.00000000 0.00000000 1.06395945 Isotope 1 5 : 0.00000000 0.00000000 -1.83604055 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 -1.8360405500 F : 4 x 0.0000000000 5 y 0.0000000000 6 z 1.0639594500 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 : 1.534614 0.000000 Max interatomic separation is 1.5346 Angstrom ( 2.9000 Bohr) between atoms 2 and 1, "F " and "B ". Min YX interatomic separation is 1.5346 Angstrom ( 2.9000 Bohr) Bond distances (Angstrom): -------------------------- atom 1 atom 2 distance ------ ------ -------- bond distance: F B 1.534614 Principal moments of inertia (u*A**2) and principal axes -------------------------------------------------------- IA 0.000000 0.000000 0.000000 1.000000 IB 16.415059 0.000000 1.000000 0.000000 IC 16.415059 1.000000 0.000000 0.000000 Rotational constants -------------------- @ The molecule is linear. B = 30787.52 MHz ( 1.026961 cm-1) @ Nuclear repulsion energy : 15.517241379310 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 0.39543230 1.00508859 3.35261466 Threshold for neglecting two-electron integrals: 1.00D-12 HERMIT - Number of two-electron integrals written: 28697 ( 26.5% ) HERMIT - Megabytes written: 0.330 Total CPU time used in HERMIT: 0.09 seconds Total wall time used in HERMIT: 0.04 seconds .----------------------------------. | End of Integral Section (HERMIT) | `----------------------------------' .--------------------------------------------. | Starting in Wave Function Section (SIRIUS) | `--------------------------------------------' NCCEXCI for singlet: 3 3 3 3 NCCEXCI for triplet: 3 3 3 3 *** Output from Huckel module : Using EWMO model: T Using EHT model: F Number of Huckel orbitals each symmetry: 6 2 2 0 EWMO - Energy Weighted Maximum Overlap - is a Huckel type method, which normally is better than Extended Huckel Theory. Reference: Linderberg and Ohrn, Propagators in Quantum Chemistry (Wiley, 1973) Huckel EWMO eigenvalues for symmetry : 1 -26.383656 -7.697807 -1.672418 -0.798559 -0.418828 -0.213833 Huckel EWMO eigenvalues for symmetry : 2 -0.751617 -0.288283 Huckel EWMO eigenvalues for symmetry : 3 -0.751617 -0.288283 ********************************************************************** *SIRIUS* a direct, restricted step, second order MCSCF program * ********************************************************************** Date and time (Linux) : Wed Oct 9 15:38:58 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 -123.970377668 1.22D+00 -1.24D+02 5 1 1 0 Virial theorem: -V/T = 1.994032 @ MULPOP B 0.50; F -0.50; 1 Level shift: doubly occupied orbital energies shifted by -2.00D-01 ----------------------------------------------------------------------------- @ 2 -124.055776250 4.78D-01 -8.54D-02 5 1 1 0 Virial theorem: -V/T = 2.009247 @ MULPOP B 0.32; F -0.32; 2 Level shift: doubly occupied orbital energies shifted by -1.00D-01 ----------------------------------------------------------------------------- @ 3 -124.067593946 1.53D-01 -1.18D-02 5 1 1 0 Virial theorem: -V/T = 2.001933 @ MULPOP B 0.38; F -0.38; 3 Level shift: doubly occupied orbital energies shifted by -5.00D-02 ----------------------------------------------------------------------------- @ 4 -124.069761179 4.70D-02 -2.17D-03 5 1 1 0 Virial theorem: -V/T = 2.003589 @ MULPOP B 0.37; F -0.37; 4 Level shift: doubly occupied orbital energies shifted by -2.50D-02 ----------------------------------------------------------------------------- @ 5 -124.070183404 1.66D-02 -4.22D-04 5 1 1 0 Virial theorem: -V/T = 2.003411 @ MULPOP B 0.37; F -0.37; 5 Level shift: doubly occupied orbital energies shifted by -1.25D-02 ----------------------------------------------------------------------------- @ 6 -124.070247849 2.48D-03 -6.44D-05 5 1 1 0 Virial theorem: -V/T = 2.003405 @ MULPOP B 0.37; F -0.37; ----------------------------------------------------------------------------- @ 7 -124.070248958 2.69D-04 -1.11D-06 5 1 1 0 Virial theorem: -V/T = 2.003416 @ MULPOP B 0.37; F -0.37; ----------------------------------------------------------------------------- @ 8 -124.070248971 3.39D-05 -1.26D-08 5 1 1 0 Virial theorem: -V/T = 2.003414 @ MULPOP B 0.37; F -0.37; ----------------------------------------------------------------------------- @ 9 -124.070248971 5.49D-06 -1.09D-10 5 1 1 0 Virial theorem: -V/T = 2.003415 @ MULPOP B 0.37; F -0.37; ----------------------------------------------------------------------------- @ 10 -124.070248971 5.33D-07 -1.51D-12 5 1 1 0 @ *** DIIS converged in 10 iterations ! @ Converged SCF energy, gradient: -124.070248970726 5.33D-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 -26.31110862 -7.77409442 -1.57327124 -0.73635452 -0.43715459 0.21226827 0.42446897 0.53459306 0.86841130 1.08097839 1.61256345 1.67485897 2.29110230 3.98672927 4.26176056 8.10885882 2 B1 -0.64531879 0.06286540 0.45585717 0.94178893 1.57556086 4.07506074 3 B2 -0.64531879 0.06286540 0.45585717 0.94178893 1.57556086 4.07506074 4 A2 0.86841130 3.98672927 E(LUMO) : 0.06286540 au (symmetry 2) - E(HOMO) : -0.43715459 au (symmetry 1) ------------------------------------------ gap : 0.50001999 au --- Writing SIRIFC interface file CPU and wall time for SCF : 0.032 0.008 .-----------------------------------. | --- Final results from SIRIUS --- | `-----------------------------------' @ Spin multiplicity: 1 @ Spatial symmetry: 1 ( irrep A1 in C2v ) @ Total charge of molecule: 0 @ Final HF energy: -124.070248970726 @ Nuclear repulsion: 15.517241379310 @ Electronic energy: -139.587490350037 @ Final gradient norm: 0.000000532612 Date and time (Linux) : Wed Oct 9 15:38:58 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 0.0001 1.0000 -0.0089 -0.0089 -0.0056 0.0435 0.6051 2 B :s 0.0003 0.0018 0.1148 -0.5575 -0.8351 -0.1017 2.6479 3 B :s 0.0003 0.0019 -0.0422 0.2192 -0.0788 -0.4680 -3.5643 4 B :pz 0.0007 0.0053 0.0979 -0.2453 0.4663 -0.3858 -0.5164 5 B :pz 0.0001 -0.0030 -0.0377 0.1384 -0.0932 -0.8613 0.5156 6 B :dxx -0.0001 -0.0012 -0.0064 0.0052 -0.0061 -0.0057 0.1763 7 B :dyy -0.0001 -0.0012 -0.0064 0.0052 -0.0061 -0.0057 0.1763 8 B :dzz 0.0002 0.0002 0.0125 -0.0251 0.0267 0.0127 0.1953 9 F :s 1.0005 0.0003 -0.0056 0.0038 -0.0009 -0.0292 0.0019 10 F :s 0.0033 0.0013 0.9452 0.2049 0.0571 0.2024 0.0568 11 F :s -0.0019 -0.0030 0.0003 0.0557 0.0246 0.6059 0.0885 12 F :pz -0.0010 -0.0010 -0.0602 0.7923 -0.3381 -0.2642 0.0660 13 F :pz 0.0012 0.0022 0.0050 -0.0063 -0.0193 -0.1431 0.0213 14 F :dxx -0.0005 0.0002 -0.0018 0.0023 -0.0014 -0.0138 -0.0014 15 F :dyy -0.0005 0.0002 -0.0018 0.0023 -0.0014 -0.0138 -0.0014 16 F :dzz -0.0006 0.0001 0.0034 -0.0114 0.0020 -0.0122 0.0002 Orbital 8 9 10 11 12 13 14 1 B :s -0.2370 0.0000 0.1152 -0.1102 0.1892 -0.0676 0.0000 2 B :s -1.2164 -0.0000 0.7849 0.8332 2.2113 -0.2773 0.0000 3 B :s 1.3067 -0.0000 -0.0312 0.8415 -0.1302 -0.3800 -0.0000 4 B :pz -1.6060 0.0000 0.9252 -0.6530 -0.1302 -1.0145 0.0000 5 B :pz 1.6635 -0.0000 -0.2077 0.4922 -0.1688 -0.1094 0.0000 6 B :dxx -0.0900 -0.4997 -0.3887 -0.5671 -0.4746 0.0786 -0.0247 7 B :dyy -0.0900 0.4997 -0.3887 -0.5671 -0.4746 0.0786 0.0247 8 B :dzz 0.1043 0.0000 0.6845 -0.4772 -0.9088 -0.4366 -0.0000 9 F :s 0.0421 -0.0000 -0.0257 0.0906 -0.0703 -0.7196 0.0000 10 F :s 0.1865 -0.0000 -0.4036 0.4353 -0.2178 -2.8643 0.0000 11 F :s -0.4693 0.0000 -0.5240 -0.4521 0.7761 4.6674 -0.0000 12 F :pz -0.4811 -0.0000 -0.0989 0.9921 -0.8534 0.3151 0.0000 13 F :pz 0.0560 0.0000 0.9791 -1.5736 0.6570 -1.1433 -0.0000 14 F :dxx 0.0197 -0.0074 -0.0120 0.0289 -0.0253 -0.1141 0.5002 15 F :dyy 0.0197 0.0074 -0.0120 0.0289 -0.0253 -0.1141 -0.5002 16 F :dzz -0.0056 0.0000 0.0005 0.0142 0.0034 -0.2156 -0.0000 Orbital 15 1 B :s -0.1136 2 B :s -0.4883 3 B :s 0.3493 4 B :pz -0.7250 5 B :pz 0.2650 6 B :dxx 0.0273 7 B :dyy 0.0273 8 B :dzz -0.2853 9 F :s -0.1886 10 F :s -0.7659 11 F :s 1.2492 12 F :pz 0.1317 13 F :pz -0.5921 14 F :dxx -0.2949 15 F :dyy -0.2949 16 F :dzz 0.5941 Molecular orbitals for symmetry species 2 (B1 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 1 B :px -0.1421 -0.7000 1.6684 -0.0598 -0.0875 0.1031 2 B :px 0.0066 -0.3622 -1.7968 0.1302 -0.2189 -0.0128 3 B :dxz -0.0402 0.0027 0.0287 1.0266 -0.3987 0.2138 4 F :px -0.9299 0.2545 -0.0258 -0.3710 -1.3199 0.0800 5 F :px -0.0315 0.0874 0.0644 0.0351 1.8383 -0.1799 6 F :dxz 0.0119 0.0054 -0.0104 -0.0288 0.0367 1.0116 Molecular orbitals for symmetry species 3 (B2 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 1 B :py -0.1421 -0.7000 1.6684 -0.0598 -0.0875 0.1031 2 B :py 0.0066 -0.3622 -1.7968 0.1302 -0.2189 -0.0128 3 B :dyz -0.0402 0.0027 0.0287 1.0266 -0.3987 0.2138 4 F :py -0.9299 0.2545 -0.0258 -0.3710 -1.3199 0.0800 5 F :py -0.0315 0.0874 0.0644 0.0351 1.8383 -0.1799 6 F :dyz 0.0119 0.0054 -0.0104 -0.0288 0.0367 1.0116 Molecular orbitals for symmetry species 4 (A2 ) ------------------------------------------------ Orbital 1 2 1 B :dxy -0.9994 -0.0494 2 F :dxy -0.0148 1.0005 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 15:38:58 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 -26.3111 Freezing HF-orbital 2 of symmetry 1 and with orbital energy -7.7741 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 : -124.3299329230806478 Iter. 1: Coupled cluster CC2 energy : -124.3293404735087933 Iter. 2: Coupled cluster CC2 energy : -124.3352162578933502 Iter. 3: Coupled cluster CC2 energy : -124.3385265441091860 Iter. 4: Coupled cluster CC2 energy : -124.3388837464936358 Iter. 5: Coupled cluster CC2 energy : -124.3388791447206074 Iter. 6: Coupled cluster CC2 energy : -124.3388885983000165 Iter. 7: Coupled cluster CC2 energy : -124.3388975279878821 Iter. 8: Coupled cluster CC2 energy : -124.3388950994163480 Iter. 9: Coupled cluster CC2 energy : -124.3388948424073277 Iter. 10: Coupled cluster CC2 energy : -124.3388951321698812 Iter. 11: Coupled cluster CC2 energy : -124.3388951146801560 Iter. 12: Coupled cluster CC2 energy : -124.3388951657462513 Iter. 13: Coupled cluster CC2 energy : -124.3388951687575457 CC2 energy converged to within 0.10D-07 is -124.338895168758 Final 2-norm of the CC vector function: 1.66362405D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -124.0702489707 Total MP2 energy: -124.3299329231 Total CC2 energy: -124.3388951688 +--------------------------------------------+ ! 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 0.3021909638 8.2230344201 2 0.3137373755 8.5372282667 3 0.4018212031 10.9341111400 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -124.036704204981689 @@ 1 2 -124.025157793223912 @@ 1 3 -123.937073965704982 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.2230 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.0825 % Double Excitation Contribution : 6.9175 % ||T1||/||T2|| : 3.6682 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 | | 0.671829 | | 3 3 | 1 1 | 39 | | -0.671829 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 3 1 2 | 34 14 | 575 | -0.056779 | | 3 1 3 1 | 1 3 1 2 | 39 14 | 755 | 0.056779 | | 2 2 2 2 | 1 1 1 1 | 34 34 | 595 | -0.104230 | | 3 3 3 3 | 1 1 1 1 | 39 39 | 780 | 0.104230 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9648 Printed all single excitations greater than 0.192959 Printed all double excitations greater than 0.052602 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.5372 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.9910 % Double Excitation Contribution : 9.0090 % ||T1||/||T2|| : 3.1781 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 | | 0.295819 | | 2 2 | 1 1 | 34 | | 0.623428 | | 3 3 | 1 1 | 39 | | 0.623428 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 1 1 1 1 | 34 34 | 595 | -0.099095 | | 3 2 3 2 | 1 1 1 1 | 39 34 | 775 | -0.165879 | | 3 3 3 3 | 1 1 1 1 | 39 39 | 780 | -0.099095 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9550 Printed all single excitations greater than 0.190778 Printed all double excitations greater than 0.060030 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.9341 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.7454 % Double Excitation Contribution : 4.2546 % ||T1||/||T2|| : 4.7438 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 | | 0.895034 | | 2 2 | 1 1 | 34 | | -0.256509 | | 3 3 | 1 1 | 39 | | -0.256509 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 3 3 | 24 23 | 299 | -0.059441 | | 1 1 1 1 | 3 1 3 3 | 25 23 | 323 | -0.045448 | | 2 1 2 1 | 1 1 1 2 | 34 12 | 573 | 0.053268 | | 3 1 3 1 | 1 1 1 2 | 39 12 | 753 | 0.053268 | | 2 2 2 2 | 1 1 1 1 | 34 34 | 595 | 0.045048 | | 3 2 3 2 | 1 1 1 1 | 39 34 | 775 | 0.075418 | | 3 3 3 3 | 1 1 1 1 | 39 39 | 780 | 0.045048 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9766 Printed all single excitations greater than 0.195699 Printed all double excitations greater than 0.041253 -------------------------- 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 0.2870378655 7.8106976407 2 0.2968048757 8.0764715090 3 0.3049488074 8.2980791626 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -124.051857303265436 @@ 1 2 -124.042090293024373 @@ 1 3 -124.033946361355888 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.8107 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.5180 % Double Excitation Contribution (+/-): 1.3627 % / 1.1192 % ||T1||/||T2|| : 6.2682 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 | | 0.679846 | | 3 3 | 1 1 | 39 | | 0.679846 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 39 34 | (+) 775 | -0.077813 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9646 Printed all single excitations greater than 0.197502 Printed all double excitations greater than 0.031508 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.0765 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.2571 % Double Excitation Contribution (+/-): 0.7706 % / 1.9723 % ||T1||/||T2|| : 5.9546 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 | | -0.686253 | | 3 3 | 1 1 | 39 | | 0.686253 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 39 34 | (-) 775 | 0.088210 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9745 Printed all single excitations greater than 0.197238 Printed all double excitations greater than 0.033123 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.2981 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3195 % Double Excitation Contribution (+/-): 0.2125 % / 0.4680 % ||T1||/||T2|| : 12.0808 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 | | 0.929960 | | 1 1 | 3 3 | 25 | | 0.292154 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 3 3 | 24 23 | (-) 299 | -0.017770 | | 2 1 2 1 | 1 1 1 2 | 34 12 | (+) 573 | 0.018571 | | 3 1 3 1 | 1 1 1 2 | 39 12 | (+) 753 | 0.018571 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9753 Printed all single excitations greater than 0.199318 Printed all double excitations greater than 0.016499 ******************************************************************************* -------------------------- 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. 6 Start vector guessed from diagonal ... selected element no. 16 SYMMETRY CLASS NR. 2 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2232792721 6.0757380583 2 0.4318362190 11.7508612711 3 0.4600197988 12.5177754884 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -124.115615896693328 @@ 2 2 -123.907058949753335 @@ 2 3 -123.878875369990823 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.0757 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.6095 % Double Excitation Contribution : 3.3905 % ||T1||/||T2|| : 5.3380 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 | | 0.945797 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 9 1 1 | 5 9 | 229 | 0.041866 | | 2 1 1 1 | 4 9 3 1 | 14 9 | 238 | -0.042808 | | 2 1 1 1 | 2 10 1 1 | 2 10 | 254 | 0.053630 | | 2 1 1 1 | 5 6 1 2 | 5 17 | 453 | -0.047343 | | 2 1 1 1 | 3 6 2 2 | 8 17 | 456 | -0.045317 | | 1 1 2 1 | 10 9 1 1 | 25 9 | 249 | 0.062189 | | 1 1 2 1 | 6 7 1 2 | 21 18 | 497 | -0.041987 | | 3 3 2 1 | 5 3 1 2 | 11 8 | 1327 | -0.045317 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9555 Printed all single excitations greater than 0.196580 Printed all double excitations greater than 0.036827 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.7509 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.8919 % Double Excitation Contribution : 7.1081 % ||T1||/||T2|| : 3.6150 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 | | -0.291847 | | 2 1 | 1 2 | 6 | | 0.883351 | | 2 1 | 1 3 | 11 | | 0.197059 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 9 1 1 | 5 9 | 229 | -0.062514 | | 2 1 1 1 | 2 10 1 1 | 2 10 | 254 | -0.086241 | | 1 1 2 1 | 10 9 1 1 | 25 9 | 249 | -0.090379 | | 1 1 2 1 | 1 6 1 2 | 16 17 | 464 | 0.082313 | | 1 1 2 1 | 6 6 1 2 | 21 17 | 469 | 0.060424 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9666 Printed all single excitations greater than 0.192761 Printed all double excitations greater than 0.053322 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.5178 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.4278 % Double Excitation Contribution : 6.5722 % ||T1||/||T2|| : 3.7704 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 | | 0.908879 | | 2 1 | 1 2 | 6 | | 0.239434 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 2 3 3 | 15 24 | 659 | -0.062489 | | 2 1 1 1 | 2 3 2 3 | 7 25 | 679 | -0.121825 | | 2 1 1 1 | 2 3 3 3 | 12 25 | 684 | -0.100026 | | 1 1 2 1 | 9 2 1 3 | 24 24 | 668 | 0.066648 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9574 Printed all single excitations greater than 0.193316 Printed all double excitations greater than 0.051273 ******************************************************************************* -------------------------- 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. 6 Start vector guessed from diagonal ... selected element no. 16 SYMMETRY CLASS NR. 2 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1128326833 3.0703334970 2 0.3879097715 10.5555618318 3 0.4350823549 11.8391931233 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -124.226062485448523 @@ 2 2 -123.950985397231463 @@ 2 3 -123.903812813814554 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.0703 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.6416 % Double Excitation Contribution (+/-): 0.0843 % / 0.2741 % ||T1||/||T2|| : 16.6750 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 | | 0.964356 | | 2 1 | 2 3 | 12 | | -0.245617 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 9 1 1 | 5 9 | (-) 229 | -0.012199 | | 2 1 1 1 | 2 10 1 1 | 2 10 | (+) 254 | 0.012195 | | 2 1 1 1 | 2 10 1 1 | 2 10 | (-) 254 | -0.015225 | | 2 1 1 1 | 1 6 2 2 | 6 17 | (-) 454 | 0.014143 | | 1 1 2 1 | 10 9 1 1 | 25 9 | (-) 249 | -0.012154 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9956 Printed all single excitations greater than 0.199641 Printed all double excitations greater than 0.011973 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.5556 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.5917 % Double Excitation Contribution (+/-): 0.6925 % / 1.7158 % ||T1||/||T2|| : 6.3658 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 | | 0.948576 | | 2 1 | 2 2 | 7 | | -0.201782 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 9 1 1 | 5 9 | (-) 229 | 0.031571 | | 2 1 1 1 | 2 10 1 1 | 2 10 | (+) 254 | -0.046709 | | 2 1 1 1 | 2 10 1 1 | 2 10 | (-) 254 | 0.049892 | | 1 1 2 1 | 10 9 1 1 | 25 9 | (-) 249 | 0.050435 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9740 Printed all single excitations greater than 0.197577 Printed all double excitations greater than 0.031037 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 11.8392 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9713 % Double Excitation Contribution (+/-): 0.5465 % / 1.4822 % ||T1||/||T2|| : 6.9494 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 | | 0.953147 | | 1 2 | 3 1 | 18 | | 0.208037 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 2 3 3 | 15 24 | (-) 659 | 0.031833 | | 2 1 1 1 | 2 3 2 3 | 7 25 | (-) 679 | 0.057088 | | 2 1 1 1 | 2 3 3 3 | 12 25 | (+) 684 | -0.043953 | | 2 1 1 1 | 2 3 3 3 | 12 25 | (-) 684 | 0.050797 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9801 Printed all single excitations greater than 0.197961 Printed all double excitations greater than 0.028486 ******************************************************************************* -------------------------- 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. 6 Start vector guessed from diagonal ... selected element no. 18 SYMMETRY CLASS NR. 3 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2232792721 6.0757380583 2 0.4318362190 11.7508612711 3 0.4600197988 12.5177754884 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -124.115615896693328 @@ 3 2 -123.907058949753335 @@ 3 3 -123.878875369990809 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.0757 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.6095 % Double Excitation Contribution : 3.3905 % ||T1||/||T2|| : 5.3380 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 | | 0.945797 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 9 1 1 | 5 9 | 229 | 0.041866 | | 3 1 1 1 | 4 9 3 1 | 14 9 | 238 | -0.042808 | | 3 1 1 1 | 2 10 1 1 | 2 10 | 254 | 0.062189 | | 3 1 1 1 | 5 6 1 2 | 5 17 | 453 | -0.047343 | | 3 1 1 1 | 3 6 2 2 | 8 17 | 456 | 0.045317 | | 1 1 3 1 | 8 9 1 1 | 25 9 | 249 | 0.053630 | | 1 1 3 1 | 4 7 1 2 | 21 18 | 497 | -0.041987 | | 3 2 2 1 | 5 3 1 2 | 11 8 | 1327 | -0.045317 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9555 Printed all single excitations greater than 0.196580 Printed all double excitations greater than 0.036827 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.7509 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.8919 % Double Excitation Contribution : 7.1081 % ||T1||/||T2|| : 3.6150 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 | | -0.291847 | | 3 1 | 1 2 | 6 | | 0.883351 | | 3 1 | 1 3 | 11 | | 0.197059 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 9 1 1 | 5 9 | 229 | -0.062514 | | 3 1 1 1 | 2 10 1 1 | 2 10 | 254 | -0.090379 | | 4 1 2 1 | 1 6 1 2 | 16 17 | 464 | 0.060424 | | 1 1 3 1 | 8 9 1 1 | 25 9 | 249 | -0.086241 | | 1 1 3 1 | 4 6 1 2 | 21 17 | 469 | 0.082313 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9666 Printed all single excitations greater than 0.192761 Printed all double excitations greater than 0.053322 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.5178 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.4278 % Double Excitation Contribution : 6.5722 % ||T1||/||T2|| : 3.7704 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 | | 0.908879 | | 3 1 | 1 2 | 6 | | 0.239434 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 4 6 2 3 | 9 28 | 765 | -0.100026 | | 3 1 1 1 | 4 6 3 3 | 14 28 | 770 | -0.121825 | | 4 1 2 1 | 2 5 1 3 | 17 27 | 745 | -0.062489 | | 1 1 3 1 | 9 5 1 3 | 26 27 | 754 | 0.066648 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9574 Printed all single excitations greater than 0.193316 Printed all double excitations greater than 0.051273 ******************************************************************************* -------------------------- 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. 6 Start vector guessed from diagonal ... selected element no. 18 SYMMETRY CLASS NR. 3 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1128326833 3.0703334970 2 0.3879097715 10.5555618318 3 0.4350823549 11.8391931233 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -124.226062485448523 @@ 3 2 -123.950985397231477 @@ 3 3 -123.903812813814540 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.0703 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.6416 % Double Excitation Contribution (+/-): 0.0843 % / 0.2741 % ||T1||/||T2|| : 16.6750 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 | | 0.964356 | | 3 1 | 2 3 | 12 | | -0.245617 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 9 1 1 | 5 9 | (-) 229 | -0.012199 | | 3 1 1 1 | 2 10 1 1 | 2 10 | (-) 254 | -0.012154 | | 3 1 1 1 | 1 6 2 2 | 6 17 | (-) 454 | 0.014143 | | 1 1 3 1 | 8 9 1 1 | 25 9 | (-) 249 | -0.015225 | | 2 2 3 1 | 3 1 1 3 | 14 11 | (+) 1378 | -0.012195 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9956 Printed all single excitations greater than 0.199641 Printed all double excitations greater than 0.011973 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.5556 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.5917 % Double Excitation Contribution (+/-): 0.6925 % / 1.7158 % ||T1||/||T2|| : 6.3658 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 | | 0.948576 | | 3 1 | 2 2 | 7 | | -0.201782 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 9 1 1 | 5 9 | (-) 229 | 0.031571 | | 3 1 1 1 | 2 10 1 1 | 2 10 | (-) 254 | 0.050435 | | 1 1 3 1 | 8 9 1 1 | 25 9 | (-) 249 | 0.049892 | | 2 2 3 1 | 3 1 1 3 | 14 11 | (+) 1378 | 0.046709 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9740 Printed all single excitations greater than 0.197577 Printed all double excitations greater than 0.031037 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 11.8392 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9713 % Double Excitation Contribution (+/-): 0.5465 % / 1.4822 % ||T1||/||T2|| : 6.9494 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 | | 0.953147 | | 1 3 | 3 1 | 20 | | 0.208037 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 4 6 2 3 | 9 28 | (-) 765 | 0.050797 | | 3 1 1 1 | 4 6 3 3 | 14 28 | (-) 770 | 0.057088 | | 4 1 2 1 | 2 5 1 3 | 17 27 | (-) 745 | 0.031833 | | 4 1 1 2 | 2 6 2 1 | 4 21 | (+) 1528 | 0.043953 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9801 Printed all single excitations greater than 0.197961 Printed all double excitations greater than 0.028486 ******************************************************************************* -------------------------- 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 0.3021898364 8.2230037437 2 0.3035922361 8.2611649809 3 0.6941138832 18.8877995610 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -124.036705332316387 @@ 4 2 -124.035302932613064 @@ 4 3 -123.644781285565827 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.2230 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.0242 % Double Excitation Contribution : 8.9758 % ||T1||/||T2|| : 3.1845 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 | | 0.664361 | | 3 2 | 1 1 | 7 | | 0.664361 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 8 2 2 | 4 19 | 1076 | -0.107127 | | 3 1 2 1 | 3 8 1 2 | 9 19 | 1081 | -0.099028 | | 3 1 2 1 | 5 10 1 3 | 11 32 | 1291 | -0.099028 | | 2 1 3 1 | 5 10 1 3 | 16 32 | 1296 | -0.107127 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9619 Printed all single excitations greater than 0.190813 Printed all double excitations greater than 0.059919 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.2612 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.7600 % Double Excitation Contribution : 8.2400 % ||T1||/||T2|| : 3.3371 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 | | 0.666966 | | 3 2 | 1 1 | 7 | | -0.666966 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 8 2 2 | 4 19 | 1076 | 0.095001 | | 3 1 2 1 | 3 8 1 2 | 9 19 | 1081 | 0.095001 | | 3 1 2 1 | 5 10 1 3 | 11 32 | 1291 | -0.095001 | | 2 1 3 1 | 5 10 1 3 | 16 32 | 1296 | -0.095001 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9622 Printed all single excitations greater than 0.191583 Printed all double excitations greater than 0.057411 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 18.8878 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.4022 % Double Excitation Contribution : 9.5978 % ||T1||/||T2|| : 3.0690 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 | | 0.661394 | | 3 2 | 2 1 | 8 | | 0.661394 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 11 2 2 | 4 22 | 1124 | -0.097944 | | 3 1 2 1 | 5 9 1 2 | 11 20 | 1099 | -0.062085 | | 2 1 3 1 | 4 10 1 2 | 15 21 | 1119 | -0.105853 | | 4 2 1 2 | 2 1 1 1 | 2 34 | 1314 | -0.062085 | | 4 2 1 2 | 2 2 3 1 | 6 35 | 1334 | -0.097944 | | 3 2 2 2 | 5 2 1 1 | 11 35 | 1339 | -0.105853 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9613 Printed all single excitations greater than 0.190160 Printed all double excitations greater than 0.061961 ******************************************************************************* -------------------------- 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 0.2968015163 8.0763800930 2 0.3024832612 8.2309882366 3 0.6956516268 18.9296436930 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -124.042093652499915 @@ 4 2 -124.036411907592651 @@ 4 3 -123.643243541964168 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.0764 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.2570 % Double Excitation Contribution (+/-): 0.7706 % / 1.9724 % ||T1||/||T2|| : 5.9545 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 | | 0.686249 | | 3 2 | 1 1 | 7 | | 0.686249 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 8 2 2 | 4 19 | (-) 1076 | 0.046202 | | 3 1 2 1 | 3 8 1 2 | 9 19 | (-) 1081 | 0.042013 | | 3 1 2 1 | 5 10 1 3 | 11 32 | (-) 1291 | 0.042013 | | 2 1 3 1 | 5 10 1 3 | 16 32 | (-) 1296 | 0.046202 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9745 Printed all single excitations greater than 0.197238 Printed all double excitations greater than 0.033124 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.2310 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.0012 % Double Excitation Contribution (+/-): 0.7918 % / 2.2070 % ||T1||/||T2|| : 5.6874 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 | | 0.685852 | | 3 2 | 1 1 | 7 | | -0.685852 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 8 2 2 | 4 19 | (-) 1076 | -0.052977 | | 3 1 2 1 | 3 8 1 2 | 9 19 | (-) 1081 | -0.044591 | | 3 1 2 1 | 5 10 1 3 | 11 32 | (-) 1291 | 0.044591 | | 2 1 3 1 | 5 10 1 3 | 16 32 | (-) 1296 | 0.052977 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9749 Printed all single excitations greater than 0.196978 Printed all double excitations greater than 0.034634 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 18.9296 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.4641 % Double Excitation Contribution (+/-): 1.0891 % / 2.4468 % ||T1||/||T2|| : 5.2231 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 | | 0.683619 | | 3 2 | 2 1 | 8 | | 0.683619 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 11 2 2 | 4 22 | (-) 1124 | 0.049376 | | 3 1 2 1 | 4 8 1 2 | 10 19 | (+) 1082 | 0.040275 | | 2 1 3 1 | 4 10 1 2 | 15 21 | (-) 1119 | 0.053466 | | 4 2 1 2 | 2 2 3 1 | 6 35 | (+) 1334 | -0.040275 | | 4 2 1 2 | 2 2 3 1 | 6 35 | (-) 1334 | 0.049376 | | 3 2 2 2 | 5 2 1 1 | 11 35 | (-) 1339 | 0.053466 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9739 Printed all single excitations greater than 0.196432 Printed all double excitations greater than 0.037608 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 : -124.3388951687575457 Iter. 1: Coupled cluster CCSD energy : -124.3348266139651912 Iter. 2: Coupled cluster CCSD energy : -124.3430507641093357 Iter. 3: Coupled cluster CCSD energy : -124.3470284842553184 Iter. 4: Coupled cluster CCSD energy : -124.3466398997661742 Iter. 5: Coupled cluster CCSD energy : -124.3466421407773765 Iter. 6: Coupled cluster CCSD energy : -124.3465481764771567 Iter. 7: Coupled cluster CCSD energy : -124.3465294435618773 Iter. 8: Coupled cluster CCSD energy : -124.3465277404534390 Iter. 9: Coupled cluster CCSD energy : -124.3465289476185518 Iter. 10: Coupled cluster CCSD energy : -124.3465285048704629 Iter. 11: Coupled cluster CCSD energy : -124.3465287837585720 Iter. 12: Coupled cluster CCSD energy : -124.3465287338351999 Iter. 13: Coupled cluster CCSD energy : -124.3465287152584011 Iter. 14: Coupled cluster CCSD energy : -124.3465286963462404 Iter. 15: Coupled cluster CCSD energy : -124.3465286925308249 CCSD energy converged to within 0.10D-07 is -124.346528692531 Final 2-norm of the CC vector function: 4.51420923D-08 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -124.0702489707 Total RSTAR energy: -124.3388951688 Total CCSD energy: -124.3465286925 +--------------------------------------------+ ! 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 0.3184438548 8.6652980835 2 0.3498750171 9.5205835148 3 0.4126469111 11.2286936413 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -124.028084837684588 @@ 1 2 -123.996653675466462 @@ 1 3 -123.933881781421263 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.6653 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.9243 % Double Excitation Contribution : 8.0757 % ||T1||/||T2|| : 3.3739 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 | | 0.667452 | | 3 3 | 1 1 | 39 | | -0.667452 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 1 1 3 | 34 23 | 584 | 0.067949 | | 3 1 3 1 | 1 1 1 3 | 39 23 | 764 | -0.067949 | | 2 2 2 2 | 1 1 1 1 | 34 34 | 595 | -0.072904 | | 3 3 3 3 | 1 1 1 1 | 39 39 | 780 | 0.072904 | | 2 2 1 1 | 1 1 3 3 | 11 11 | 1012 | 0.075601 | | 3 3 1 1 | 1 1 3 3 | 11 11 | 1418 | -0.075601 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9604 Printed all single excitations greater than 0.191754 Printed all double excitations greater than 0.056835 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.5206 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.5813 % Double Excitation Contribution : 6.4187 % ||T1||/||T2|| : 3.8183 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 | | 0.510394 | | 2 2 | 1 1 | 34 | | 0.556848 | | 3 3 | 1 1 | 39 | | 0.556848 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 1 1 3 | 34 23 | 584 | 0.063139 | | 3 1 3 1 | 1 1 1 3 | 39 23 | 764 | 0.063139 | | 2 2 2 2 | 1 1 1 1 | 34 34 | 595 | -0.058703 | | 3 2 3 2 | 1 1 1 1 | 39 34 | 775 | -0.087513 | | 3 3 3 3 | 1 1 1 1 | 39 39 | 780 | -0.058703 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9504 Printed all single excitations greater than 0.193475 Printed all double excitations greater than 0.050670 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 11.2287 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 87.9037 % Double Excitation Contribution : 12.0963 % ||T1||/||T2|| : 2.6957 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 | | 0.727597 | | 2 2 | 1 1 | 34 | | -0.392825 | | 3 3 | 1 1 | 39 | | -0.392825 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 3 3 | 24 23 | 299 | -0.074604 | | 2 2 1 1 | 1 1 3 3 | 11 11 | 1012 | -0.158297 | | 2 2 1 1 | 2 1 3 3 | 12 11 | 1023 | 0.096491 | | 3 3 1 1 | 1 1 3 3 | 11 11 | 1418 | -0.158297 | | 3 3 1 1 | 2 1 3 3 | 12 11 | 1429 | 0.096491 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9552 Printed all single excitations greater than 0.187514 Printed all double excitations greater than 0.069559 -------------------------- 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 0.3011442002 8.1945505332 2 0.3116255721 8.4797631708 3 0.3129529347 8.5158825456 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -124.045384492367660 @@ 1 2 -124.034903120476912 @@ 1 3 -124.033575757835408 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.1946 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7353 % Double Excitation Contribution (+/-): 0.9771 % / 1.2877 % ||T1||/||T2|| : 6.5693 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 | | 0.685483 | | 3 3 | 1 1 | 39 | | 0.685483 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 1 1 3 | 34 23 | (+) 584 | 0.037969 | | 2 1 2 1 | 1 1 1 3 | 34 23 | (-) 584 | -0.035044 | | 3 1 3 1 | 1 1 1 3 | 39 23 | (+) 764 | 0.037969 | | 3 1 3 1 | 1 1 1 3 | 39 23 | (-) 764 | -0.035044 | | 3 2 3 2 | 1 1 1 1 | 39 34 | (+) 775 | -0.048219 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9734 Printed all single excitations greater than 0.197722 Printed all double excitations greater than 0.030098 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.4798 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9707 % Double Excitation Contribution (+/-): 0.1643 % / 0.8650 % ||T1||/||T2|| : 9.8055 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 | | 0.937565 | | 1 1 | 3 3 | 25 | | 0.298968 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 3 3 | 24 23 | (-) 299 | -0.024249 | | 2 1 2 1 | 1 1 1 3 | 34 23 | (-) 584 | 0.020752 | | 3 1 3 1 | 1 1 1 3 | 39 23 | (-) 764 | 0.020752 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9848 Printed all single excitations greater than 0.198968 Printed all double excitations greater than 0.020291 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.5159 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.5953 % Double Excitation Contribution (+/-): 0.6695 % / 1.7352 % ||T1||/||T2|| : 6.3707 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 | | -0.687233 | | 3 3 | 1 1 | 39 | | 0.687233 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 1 1 3 | 34 23 | (+) 584 | -0.037322 | | 2 1 2 1 | 1 1 1 3 | 34 23 | (-) 584 | 0.036193 | | 3 1 3 1 | 1 1 1 3 | 39 23 | (+) 764 | 0.037322 | | 3 1 3 1 | 1 1 1 3 | 39 23 | (-) 764 | -0.036193 | | 3 2 3 2 | 1 1 1 1 | 39 34 | (-) 775 | 0.058127 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9764 Printed all single excitations greater than 0.197581 Printed all double excitations greater than 0.031014 ******************************************************************************* -------------------------- 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 0.2251384271 6.1263282392 2 0.4353281702 11.8458820956 3 0.4619166132 12.5693904358 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -124.121390265470879 @@ 2 2 -123.911200522370876 @@ 2 3 -123.884612079290875 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.1263 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.4026 % Double Excitation Contribution : 5.5974 % ||T1||/||T2|| : 4.1067 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 | | 0.936204 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 4 9 3 1 | 14 9 | 238 | -0.057341 | | 2 1 1 1 | 5 6 1 2 | 5 17 | 453 | -0.103768 | | 2 1 1 1 | 2 6 2 2 | 7 17 | 455 | -0.063483 | | 2 1 1 1 | 3 6 2 2 | 8 17 | 456 | -0.064631 | | 1 1 2 1 | 10 9 1 1 | 25 9 | 249 | 0.048483 | | 1 1 2 1 | 6 7 1 2 | 21 18 | 497 | -0.054915 | | 3 3 2 1 | 5 3 1 2 | 11 8 | 1327 | -0.064631 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9530 Printed all single excitations greater than 0.194322 Printed all double excitations greater than 0.047318 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.8459 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 88.0253 % Double Excitation Contribution : 11.9747 % ||T1||/||T2|| : 2.7113 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 | | -0.364798 | | 2 1 | 1 2 | 6 | | 0.835793 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 4 9 3 1 | 14 9 | 238 | 0.085354 | | 2 1 1 1 | 5 6 1 2 | 5 17 | 453 | -0.146143 | | 2 1 1 1 | 2 6 2 2 | 7 17 | 455 | -0.079656 | | 1 1 2 1 | 1 6 1 2 | 16 17 | 464 | 0.150111 | | 1 1 2 1 | 6 6 1 2 | 21 17 | 469 | 0.076402 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9460 Printed all single excitations greater than 0.187644 Printed all double excitations greater than 0.069209 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.5694 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.9303 % Double Excitation Contribution : 8.0697 % ||T1||/||T2|| : 3.3752 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 | | 0.870564 | | 1 2 | 3 1 | 18 | | 0.210379 | | 2 1 | 1 2 | 6 | | 0.308393 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 3 2 3 | 7 25 | 679 | -0.091905 | | 2 1 1 1 | 2 3 3 3 | 12 25 | 684 | -0.067783 | | 1 1 2 1 | 9 2 1 3 | 24 24 | 668 | 0.111409 | | 1 1 2 1 | 11 2 1 3 | 26 24 | 670 | 0.067581 | | 4 3 1 1 | 1 2 2 3 | 3 12 | 1383 | -0.070754 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9655 Printed all single excitations greater than 0.191761 Printed all double excitations greater than 0.056814 ******************************************************************************* -------------------------- 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 0.1217886316 3.3140372467 2 0.3941607948 10.7256608277 3 0.4348738504 11.8335194261 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -124.224740060936981 @@ 2 2 -123.952367897734945 @@ 2 3 -123.911654842129806 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.3140 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4329 % Double Excitation Contribution (+/-): 0.0777 % / 0.4894 % ||T1||/||T2|| : 13.2410 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 | | 0.963302 | | 2 1 | 2 3 | 12 | | -0.246232 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 6 1 2 | 5 17 | (-) 453 | 0.024699 | | 2 1 1 1 | 1 6 2 2 | 6 17 | (-) 454 | 0.019883 | | 2 1 1 1 | 2 6 2 2 | 7 17 | (-) 455 | 0.019441 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9950 Printed all single excitations greater than 0.199432 Printed all double excitations greater than 0.015062 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.7257 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.1838 % Double Excitation Contribution (+/-): 0.5198 % / 2.2964 % ||T1||/||T2|| : 5.8744 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 | | 0.940800 | | 2 1 | 2 2 | 7 | | -0.202547 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 4 9 3 1 | 14 9 | (-) 238 | -0.054999 | | 2 1 1 1 | 5 6 1 2 | 5 17 | (-) 453 | 0.048048 | | 1 1 2 1 | 1 9 1 1 | 16 9 | (-) 240 | -0.042441 | | 1 1 2 1 | 7 5 1 2 | 22 16 | (+) 442 | -0.038122 | | 1 1 2 1 | 6 6 1 2 | 21 17 | (-) 469 | -0.040518 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9677 Printed all single excitations greater than 0.197164 Printed all double excitations greater than 0.033563 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 11.8335 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7660 % Double Excitation Contribution (+/-): 0.3308 % / 1.9032 % ||T1||/||T2|| : 6.6153 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 | | 0.939793 | | 1 2 | 3 1 | 18 | | 0.239386 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 3 2 3 | 7 25 | (-) 679 | 0.046054 | | 2 1 1 1 | 2 3 3 3 | 12 25 | (-) 684 | 0.037841 | | 1 1 2 1 | 9 2 1 3 | 24 24 | (-) 668 | -0.047000 | | 1 1 2 1 | 11 2 1 3 | 26 24 | (-) 670 | -0.033473 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9733 Printed all single excitations greater than 0.197753 Printed all double excitations greater than 0.029893 ******************************************************************************* -------------------------- 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 0.2251384271 6.1263282392 2 0.4353281702 11.8458820956 3 0.4619166132 12.5693904358 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -124.121390265470879 @@ 3 2 -123.911200522370891 @@ 3 3 -123.884612079290875 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.1263 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.4026 % Double Excitation Contribution : 5.5974 % ||T1||/||T2|| : 4.1067 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 | | 0.936204 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 4 9 3 1 | 14 9 | 238 | -0.057341 | | 3 1 1 1 | 2 10 1 1 | 2 10 | 254 | 0.048483 | | 3 1 1 1 | 5 6 1 2 | 5 17 | 453 | -0.103768 | | 3 1 1 1 | 2 6 2 2 | 7 17 | 455 | -0.063483 | | 3 1 1 1 | 3 6 2 2 | 8 17 | 456 | 0.064631 | | 1 1 3 1 | 4 7 1 2 | 21 18 | 497 | -0.054915 | | 3 2 2 1 | 5 3 1 2 | 11 8 | 1327 | -0.064631 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9530 Printed all single excitations greater than 0.194322 Printed all double excitations greater than 0.047318 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.8459 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 88.0253 % Double Excitation Contribution : 11.9747 % ||T1||/||T2|| : 2.7113 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 | | -0.364798 | | 3 1 | 1 2 | 6 | | 0.835793 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 4 9 3 1 | 14 9 | 238 | 0.085354 | | 3 1 1 1 | 5 6 1 2 | 5 17 | 453 | -0.146143 | | 3 1 1 1 | 2 6 2 2 | 7 17 | 455 | -0.079656 | | 4 1 2 1 | 1 6 1 2 | 16 17 | 464 | 0.076402 | | 1 1 3 1 | 4 6 1 2 | 21 17 | 469 | 0.150111 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9460 Printed all single excitations greater than 0.187644 Printed all double excitations greater than 0.069209 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.5694 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.9303 % Double Excitation Contribution : 8.0697 % ||T1||/||T2|| : 3.3752 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 | | 0.870564 | | 1 3 | 3 1 | 20 | | 0.210379 | | 3 1 | 1 2 | 6 | | 0.308393 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 4 6 2 3 | 9 28 | 765 | -0.067783 | | 3 1 1 1 | 4 6 3 3 | 14 28 | 770 | -0.091905 | | 1 1 3 1 | 9 5 1 3 | 26 27 | 754 | 0.111409 | | 1 1 3 1 | 11 5 1 3 | 28 27 | 756 | 0.067581 | | 2 1 3 2 | 4 5 1 1 | 15 20 | 1523 | -0.070754 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9655 Printed all single excitations greater than 0.191761 Printed all double excitations greater than 0.056814 ******************************************************************************* -------------------------- 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 0.1217886316 3.3140372467 2 0.3941607948 10.7256608277 3 0.4348738504 11.8335194261 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -124.224740060936981 @@ 3 2 -123.952367897734945 @@ 3 3 -123.911654842129806 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.3140 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4329 % Double Excitation Contribution (+/-): 0.0777 % / 0.4894 % ||T1||/||T2|| : 13.2410 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 | | 0.963302 | | 3 1 | 2 3 | 12 | | -0.246232 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 6 1 2 | 5 17 | (-) 453 | 0.024699 | | 3 1 1 1 | 1 6 2 2 | 6 17 | (-) 454 | 0.019883 | | 3 1 1 1 | 2 6 2 2 | 7 17 | (-) 455 | 0.019441 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9950 Printed all single excitations greater than 0.199432 Printed all double excitations greater than 0.015062 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.7257 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.1838 % Double Excitation Contribution (+/-): 0.5198 % / 2.2964 % ||T1||/||T2|| : 5.8744 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 | | 0.940800 | | 3 1 | 2 2 | 7 | | -0.202547 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 4 9 3 1 | 14 9 | (-) 238 | -0.054999 | | 3 1 1 1 | 5 6 1 2 | 5 17 | (-) 453 | 0.048048 | | 4 1 2 1 | 1 9 1 1 | 16 9 | (-) 240 | -0.042441 | | 4 1 2 1 | 1 6 1 2 | 16 17 | (-) 464 | -0.040518 | | 1 1 3 1 | 5 5 1 2 | 22 16 | (+) 442 | -0.038122 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9677 Printed all single excitations greater than 0.197164 Printed all double excitations greater than 0.033563 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 11.8335 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7660 % Double Excitation Contribution (+/-): 0.3308 % / 1.9032 % ||T1||/||T2|| : 6.6153 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 | | 0.939793 | | 1 3 | 3 1 | 20 | | 0.239386 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 4 6 2 3 | 9 28 | (-) 765 | 0.037841 | | 3 1 1 1 | 4 6 3 3 | 14 28 | (-) 770 | 0.046054 | | 1 1 3 1 | 9 5 1 3 | 26 27 | (-) 754 | -0.047000 | | 1 1 3 1 | 11 5 1 3 | 28 27 | (-) 756 | -0.033473 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9733 Printed all single excitations greater than 0.197753 Printed all double excitations greater than 0.029893 ******************************************************************************* -------------------------- 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 0.3184410035 8.6652204954 2 0.3222664536 8.7693162879 3 0.4306372154 11.7182347227 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -124.028087688995072 @@ 4 2 -124.024262238895076 @@ 4 3 -123.915891477153181 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.6652 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.9068 % Double Excitation Contribution : 10.0932 % ||T1||/||T2|| : 2.9846 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 | | 0.660087 | | 3 2 | 1 1 | 7 | | 0.660087 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 3 | 11 11 | 291 | 0.149541 | | 4 1 1 1 | 2 8 2 2 | 4 19 | 1076 | -0.075805 | | 3 1 2 1 | 3 7 1 2 | 9 18 | 1065 | 0.067214 | | 3 1 2 1 | 3 8 1 2 | 9 19 | 1081 | -0.068395 | | 3 1 2 1 | 5 10 1 3 | 11 32 | 1291 | -0.068395 | | 2 1 3 1 | 5 9 1 3 | 16 31 | 1280 | 0.067214 | | 2 1 3 1 | 5 10 1 3 | 16 32 | 1296 | -0.075805 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9611 Printed all single excitations greater than 0.189638 Printed all double excitations greater than 0.063540 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.7693 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.0321 % Double Excitation Contribution : 6.9679 % ||T1||/||T2|| : 3.6540 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 | | 0.671649 | | 3 2 | 1 1 | 7 | | -0.671649 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 8 2 2 | 4 19 | 1076 | 0.065826 | | 3 1 2 1 | 3 7 1 2 | 9 18 | 1065 | -0.068984 | | 3 1 2 1 | 3 8 1 2 | 9 19 | 1081 | 0.065826 | | 3 1 2 1 | 5 10 1 3 | 11 32 | 1291 | -0.065826 | | 2 1 3 1 | 5 9 1 3 | 16 31 | 1280 | 0.068984 | | 2 1 3 1 | 5 10 1 3 | 16 32 | 1296 | -0.065826 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9639 Printed all single excitations greater than 0.192906 Printed all double excitations greater than 0.052794 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 11.7182 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 6.4683 % Double Excitation Contribution : 93.5317 % ||T1||/||T2|| : 0.2630 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 | | 0.121079 | | 3 2 | 1 1 | 7 | | 0.121079 | | 4 1 | 1 3 | 5 | | 0.185713 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 3 | 11 11 | 291 | -0.906187 | | 3 2 1 1 | 2 1 3 3 | 12 11 | 292 | 0.213946 | | 3 2 1 1 | 1 2 3 3 | 11 12 | 319 | 0.213946 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9882 Printed all single excitations greater than 0.050866 Printed all double excitations greater than 0.193424 ******************************************************************************* -------------------------- 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 0.3129550666 8.5159405569 2 0.3164904146 8.6121422715 3 0.4013884074 10.9223341718 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -124.033573625959136 @@ 4 2 -124.030038277893354 @@ 4 3 -123.945140285107755 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.5159 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.5954 % Double Excitation Contribution (+/-): 0.6693 % / 1.7353 % ||T1||/||T2|| : 6.3709 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 | | 0.687234 | | 3 2 | 1 1 | 7 | | 0.687234 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 8 2 2 | 4 19 | (-) 1076 | 0.031913 | | 3 1 2 1 | 3 7 1 2 | 9 18 | (+) 1065 | 0.037315 | | 3 1 2 1 | 3 7 1 2 | 9 18 | (-) 1065 | -0.036196 | | 2 1 3 1 | 5 9 1 3 | 16 31 | (+) 1280 | 0.037315 | | 2 1 3 1 | 5 9 1 3 | 16 31 | (-) 1280 | -0.036196 | | 2 1 3 1 | 5 10 1 3 | 16 32 | (-) 1296 | 0.031913 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9757 Printed all single excitations greater than 0.197581 Printed all double excitations greater than 0.031013 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.6121 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.2911 % Double Excitation Contribution (+/-): 0.7016 % / 3.0073 % ||T1||/||T2|| : 5.0953 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 | | 0.683276 | | 3 2 | 1 1 | 7 | | -0.683276 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 3 | 11 11 | (-) 291 | 0.095925 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9710 Printed all single excitations greater than 0.196256 Printed all double excitations greater than 0.038517 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.9223 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 17.8385 % Double Excitation Contribution (+/-): 2.4126 % / 79.7489 % ||T1||/||T2|| : 0.4660 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 | | 0.294335 | | 3 2 | 1 1 | 7 | | -0.294335 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 3 | 11 11 | (-) 291 | -0.831491 | | 3 2 1 1 | 2 1 3 3 | 12 11 | (-) 292 | 0.209501 | | 3 2 1 1 | 1 2 3 3 | 11 12 | (-) 319 | 0.209501 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9759 Printed all single excitations greater than 0.084471 Printed all double excitations greater than 0.181286 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 : -124.3465286925308249 Iter. 1: Coupled cluster CC3 energy : -124.3558013868818080 Iter. 2: Coupled cluster CC3 energy : -124.3550201583696833 Iter. 3: Coupled cluster CC3 energy : -124.3558453898775014 Iter. 4: Coupled cluster CC3 energy : -124.3560747219085130 Iter. 5: Coupled cluster CC3 energy : -124.3560866291340403 Iter. 6: Coupled cluster CC3 energy : -124.3560719294333836 Iter. 7: Coupled cluster CC3 energy : -124.3560727360521412 Iter. 8: Coupled cluster CC3 energy : -124.3560724307768197 Iter. 9: Coupled cluster CC3 energy : -124.3560724566655580 Iter. 10: Coupled cluster CC3 energy : -124.3560724462153644 Iter. 11: Coupled cluster CC3 energy : -124.3560724192505944 Iter. 12: Coupled cluster CC3 energy : -124.3560724150652845 CC3 energy converged to within 0.10D-07 is -124.356072415065 Final 2-norm of the CC vector function: 1.21749820D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -124.0702489707 Total RSTAR energy: -124.3465286925 Total CC3 energy: -124.3560724151 +--------------------------------------------+ ! 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= 0.412647 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3088820230 8.4051074030 2 0.3309522575 9.0056690328 3 0.3949024820 10.7458431621 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -124.047190392078519 @@ 1 2 -124.025120157610459 @@ 1 3 -123.961169933104543 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.4051 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 86.9627 % Double Excitation Contribution : 13.0373 % ||T1||/||T2|| : 2.5827 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 | | 0.647535 | | 3 3 | 1 1 | 39 | | -0.647535 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 1 1 3 | 34 23 | 584 | 0.097967 | | 3 1 3 1 | 1 1 1 3 | 39 23 | 764 | -0.097967 | | 2 2 2 2 | 1 1 1 1 | 34 34 | 595 | -0.117544 | | 3 3 3 3 | 1 1 1 1 | 39 39 | 780 | 0.117544 | | 2 2 1 1 | 1 1 3 3 | 11 11 | 1012 | 0.091933 | | 3 3 1 1 | 1 1 3 3 | 11 11 | 1418 | -0.091933 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9499 Printed all single excitations greater than 0.186508 Printed all double excitations greater than 0.072214 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.0057 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 86.9175 % Double Excitation Contribution : 13.0825 % ||T1||/||T2|| : 2.5776 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 | | 0.492598 | | 2 2 | 1 1 | 34 | | 0.534531 | | 3 3 | 1 1 | 39 | | 0.534531 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 1 1 3 | 34 23 | 584 | 0.095265 | | 3 1 3 1 | 1 1 1 3 | 39 23 | 764 | 0.095265 | | 2 2 2 2 | 1 1 1 1 | 34 34 | 595 | -0.105023 | | 3 2 3 2 | 1 1 1 1 | 39 34 | 775 | -0.185431 | | 3 3 3 3 | 1 1 1 1 | 39 39 | 780 | -0.105023 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9427 Printed all single excitations greater than 0.186459 Printed all double excitations greater than 0.072340 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.7458 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 10.8038 % Double Excitation Contribution : 89.1962 % ||T1||/||T2|| : 0.3480 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 | | 0.210851 | | 2 2 | 1 1 | 34 | | 0.174600 | | 3 3 | 1 1 | 39 | | -0.174600 | +-----------------------------------------------------------------------------+ | 2 2 1 1 | 1 1 3 3 | 11 11 | 1012 | -0.593076 | | 2 2 1 1 | 2 1 3 3 | 12 11 | 1023 | 0.266612 | | 3 3 1 1 | 1 1 3 3 | 11 11 | 1418 | 0.593076 | | 3 3 1 1 | 2 1 3 3 | 12 11 | 1429 | -0.266612 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9752 Printed all single excitations greater than 0.065738 Printed all double excitations greater than 0.188888 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= 0.394902 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.309031 8.409169 2 0.331243 9.013588 3 0.395210 10.754201 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= 0.395210 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.309031 8.409155 2 0.331240 9.013508 3 0.395204 10.754058 Converged root to diff. 0.000005 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 3 -123.960868045357515 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.4092 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 87.0280 % Double Excitation Contribution : 12.9720 % ||T1||/||T2|| : 2.5902 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 | | 0.647794 | | 3 3 | 1 1 | 39 | | -0.647794 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 1 1 3 | 34 23 | 584 | 0.097667 | | 3 1 3 1 | 1 1 1 3 | 39 23 | 764 | -0.097667 | | 2 2 2 2 | 1 1 1 1 | 34 34 | 595 | -0.116972 | | 3 3 3 3 | 1 1 1 1 | 39 39 | 780 | 0.116972 | | 2 2 1 1 | 1 1 3 3 | 11 11 | 1012 | 0.091687 | | 3 3 1 1 | 1 1 3 3 | 11 11 | 1418 | -0.091687 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9500 Printed all single excitations greater than 0.186578 Printed all double excitations greater than 0.072033 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.0135 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 87.0318 % Double Excitation Contribution : 12.9682 % ||T1||/||T2|| : 2.5906 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 | | 0.492514 | | 2 2 | 1 1 | 34 | | 0.535109 | | 3 3 | 1 1 | 39 | | 0.535109 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 1 1 3 | 34 23 | 584 | 0.094895 | | 3 1 3 1 | 1 1 1 3 | 39 23 | 764 | 0.094895 | | 2 2 2 2 | 1 1 1 1 | 34 34 | 595 | -0.104378 | | 3 2 3 2 | 1 1 1 1 | 39 34 | 775 | -0.183886 | | 3 3 3 3 | 1 1 1 1 | 39 39 | 780 | -0.104378 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9428 Printed all single excitations greater than 0.186582 Printed all double excitations greater than 0.072023 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.7541 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 10.8122 % Double Excitation Contribution : 89.1878 % ||T1||/||T2|| : 0.3482 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 | | 0.211120 | | 2 2 | 1 1 | 34 | | 0.174572 | | 3 3 | 1 1 | 39 | | -0.174572 | +-----------------------------------------------------------------------------+ | 2 2 1 1 | 1 1 3 3 | 11 11 | 1012 | -0.593172 | | 2 2 1 1 | 2 1 3 3 | 12 11 | 1023 | 0.266733 | | 3 3 1 1 | 1 1 3 3 | 11 11 | 1418 | 0.593172 | | 3 3 1 1 | 2 1 3 3 | 12 11 | 1429 | -0.266733 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9755 Printed all single excitations greater than 0.065764 Printed all double excitations greater than 0.188879 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= 0.331240 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.309546 8.423171 2 0.332217 9.040088 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= 0.332217 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.309538 8.422947 2 0.332202 9.039663 Converged root to diff. 0.000016 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -124.023870888867279 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.4229 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 87.2434 % Double Excitation Contribution : 12.7566 % ||T1||/||T2|| : 2.6152 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 | | 0.648657 | | 3 3 | 1 1 | 39 | | -0.648657 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 1 1 3 | 34 23 | 584 | 0.096490 | | 3 1 3 1 | 1 1 1 3 | 39 23 | 764 | -0.096490 | | 2 2 2 2 | 1 1 1 1 | 34 34 | 595 | -0.115112 | | 3 3 3 3 | 1 1 1 1 | 39 39 | 780 | 0.115112 | | 2 2 1 1 | 1 1 3 3 | 11 11 | 1012 | 0.091058 | | 3 3 1 1 | 1 1 3 3 | 11 11 | 1418 | -0.091058 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9504 Printed all single excitations greater than 0.186808 Printed all double excitations greater than 0.071433 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.0397 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 87.4183 % Double Excitation Contribution : 12.5817 % ||T1||/||T2|| : 2.6359 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 | | 0.492950 | | 2 2 | 1 1 | 34 | | 0.536731 | | 3 3 | 1 1 | 39 | | 0.536731 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 1 1 3 | 34 23 | 584 | 0.093567 | | 3 1 3 1 | 1 1 1 3 | 39 23 | 764 | 0.093567 | | 2 2 2 2 | 1 1 1 1 | 34 34 | 595 | -0.102158 | | 3 2 3 2 | 1 1 1 1 | 39 34 | 775 | -0.178749 | | 3 3 3 3 | 1 1 1 1 | 39 39 | 780 | -0.102158 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9431 Printed all single excitations greater than 0.186996 Printed all double excitations greater than 0.070941 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.309538 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.309716 8.427797 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.309716 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.309716 8.427793 Converged root to diff. 0.000000 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -124.046356705738603 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.4278 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 87.3206 % Double Excitation Contribution : 12.6794 % ||T1||/||T2|| : 2.6243 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 | | 0.648965 | | 3 3 | 1 1 | 39 | | -0.648965 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 1 1 3 | 34 23 | 584 | 0.096110 | | 3 1 3 1 | 1 1 1 3 | 39 23 | 764 | -0.096110 | | 2 2 2 2 | 1 1 1 1 | 34 34 | 595 | -0.114465 | | 3 3 3 3 | 1 1 1 1 | 39 39 | 780 | 0.114465 | | 2 2 1 1 | 1 1 3 3 | 11 11 | 1012 | 0.090754 | | 3 3 1 1 | 1 1 3 3 | 11 11 | 1418 | -0.090754 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9505 Printed all single excitations greater than 0.186891 Printed all double excitations greater than 0.071216 -------------------------- 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= 0.312953 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2976534237 8.0995616738 2 0.3054098380 8.3106244439 3 0.3072865195 8.3616915442 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -124.058418991363382 @@ 1 2 -124.050662577043013 @@ 1 3 -124.048785895581830 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.0996 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.9606 % Double Excitation Contribution (+/-): 2.1480 % / 1.8914 % ||T1||/||T2|| : 4.8740 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 | | 0.676871 | | 3 3 | 1 1 | 39 | | 0.676871 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 1 1 3 | 34 23 | (+) 584 | 0.052515 | | 2 1 2 1 | 1 1 1 3 | 34 23 | (-) 584 | -0.047903 | | 3 1 3 1 | 1 1 1 3 | 39 23 | (+) 764 | 0.052515 | | 3 1 3 1 | 1 1 1 3 | 39 23 | (-) 764 | -0.047903 | | 3 2 3 2 | 1 1 1 1 | 39 34 | (+) 775 | -0.092293 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9669 Printed all single excitations greater than 0.195919 Printed all double excitations greater than 0.040196 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.3106 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4985 % Double Excitation Contribution (+/-): 0.2518 % / 1.2497 % ||T1||/||T2|| : 8.0994 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 | | 0.938049 | | 1 1 | 3 3 | 25 | | 0.290004 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 3 3 | 24 23 | (-) 299 | -0.025018 | | 2 1 2 1 | 1 1 1 3 | 34 23 | (-) 584 | 0.031753 | | 3 1 3 1 | 1 1 1 3 | 39 23 | (-) 764 | 0.031753 | | 1 2 2 1 | 1 1 1 3 | 16 11 | (-) 1077 | -0.027947 | | 1 3 3 1 | 1 1 1 3 | 18 11 | (-) 1516 | -0.027947 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9840 Printed all single excitations greater than 0.198493 Printed all double excitations greater than 0.024507 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.3617 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.6276 % Double Excitation Contribution (+/-): 1.1331 % / 3.2394 % ||T1||/||T2|| : 4.6766 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 | | -0.678882 | | 3 3 | 1 1 | 39 | | 0.678882 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 1 1 3 | 34 23 | (+) 584 | -0.050818 | | 2 1 2 1 | 1 1 1 3 | 34 23 | (-) 584 | 0.051320 | | 3 1 3 1 | 1 1 1 3 | 39 23 | (+) 764 | 0.050818 | | 3 1 3 1 | 1 1 1 3 | 39 23 | (-) 764 | -0.051320 | | 3 2 3 2 | 1 1 1 1 | 39 34 | (-) 775 | 0.103613 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9710 Printed all single excitations greater than 0.195579 Printed all double excitations greater than 0.041821 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= 0.307287 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.297683 8.100369 2 0.305438 8.311389 3 0.307323 8.362675 Converged root to diff. -0.000036 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 3 -124.048749745844248 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.1004 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.9673 % Double Excitation Contribution (+/-): 2.1433 % / 1.8894 % ||T1||/||T2|| : 4.8782 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 | | 0.676899 | | 3 3 | 1 1 | 39 | | 0.676899 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 1 1 3 | 34 23 | (+) 584 | 0.052476 | | 2 1 2 1 | 1 1 1 3 | 34 23 | (-) 584 | -0.047877 | | 3 1 3 1 | 1 1 1 3 | 39 23 | (+) 764 | 0.052476 | | 3 1 3 1 | 1 1 1 3 | 39 23 | (-) 764 | -0.047877 | | 3 2 3 2 | 1 1 1 1 | 39 34 | (+) 775 | -0.092142 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9669 Printed all single excitations greater than 0.195926 Printed all double excitations greater than 0.040163 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.3114 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4992 % Double Excitation Contribution (+/-): 0.2516 % / 1.2492 % ||T1||/||T2|| : 8.1013 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 | | 0.938030 | | 1 1 | 3 3 | 25 | | 0.289994 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 3 3 | 24 23 | (-) 299 | -0.025016 | | 2 1 2 1 | 1 1 1 3 | 34 23 | (-) 584 | 0.031748 | | 3 1 3 1 | 1 1 1 3 | 39 23 | (-) 764 | 0.031748 | | 1 2 2 1 | 1 1 1 3 | 16 11 | (-) 1077 | -0.027942 | | 1 3 3 1 | 1 1 1 3 | 18 11 | (-) 1516 | -0.027942 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9840 Printed all single excitations greater than 0.198494 Printed all double excitations greater than 0.024501 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.3627 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.6349 % Double Excitation Contribution (+/-): 1.1312 % / 3.2339 % ||T1||/||T2|| : 4.6807 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 | | -0.678907 | | 3 3 | 1 1 | 39 | | 0.678907 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 1 1 3 | 34 23 | (+) 584 | -0.050772 | | 2 1 2 1 | 1 1 1 3 | 34 23 | (-) 584 | 0.051291 | | 3 1 3 1 | 1 1 1 3 | 39 23 | (+) 764 | 0.050772 | | 3 1 3 1 | 1 1 1 3 | 39 23 | (-) 764 | -0.051291 | | 3 2 3 2 | 1 1 1 1 | 39 34 | (-) 775 | 0.103453 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9711 Printed all single excitations greater than 0.195586 Printed all double excitations greater than 0.041786 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= 0.305438 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.297679 8.100264 2 0.305444 8.311555 Converged root to diff. -0.000006 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -124.050628381767396 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.1003 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.9701 % Double Excitation Contribution (+/-): 2.1408 % / 1.8890 % ||T1||/||T2|| : 4.8800 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 | | 0.676922 | | 3 3 | 1 1 | 39 | | 0.676922 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 1 1 3 | 34 23 | (+) 584 | 0.052449 | | 2 1 2 1 | 1 1 1 3 | 34 23 | (-) 584 | -0.047864 | | 3 1 3 1 | 1 1 1 3 | 39 23 | (+) 764 | 0.052449 | | 3 1 3 1 | 1 1 1 3 | 39 23 | (-) 764 | -0.047864 | | 3 2 3 2 | 1 1 1 1 | 39 34 | (+) 775 | -0.092056 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9670 Printed all single excitations greater than 0.195929 Printed all double excitations greater than 0.040149 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.3116 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4993 % Double Excitation Contribution (+/-): 0.2516 % / 1.2491 % ||T1||/||T2|| : 8.1017 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 | | 0.938037 | | 1 1 | 3 3 | 25 | | 0.289995 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 3 3 | 24 23 | (-) 299 | -0.025016 | | 2 1 2 1 | 1 1 1 3 | 34 23 | (-) 584 | 0.031742 | | 3 1 3 1 | 1 1 1 3 | 39 23 | (-) 764 | 0.031742 | | 1 2 2 1 | 1 1 1 3 | 16 11 | (-) 1077 | -0.027939 | | 1 3 3 1 | 1 1 1 3 | 18 11 | (-) 1516 | -0.027939 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9840 Printed all single excitations greater than 0.198494 Printed all double excitations greater than 0.024500 Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.297679 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.297707 8.101019 Converged root to diff. -0.000028 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -124.058365434851396 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.1010 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.9805 % Double Excitation Contribution (+/-): 2.1331 % / 1.8864 % ||T1||/||T2|| : 4.8866 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 | | 0.676965 | | 3 3 | 1 1 | 39 | | 0.676965 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 1 1 3 | 34 23 | (+) 584 | 0.052387 | | 2 1 2 1 | 1 1 1 3 | 34 23 | (-) 584 | -0.047809 | | 3 1 3 1 | 1 1 1 3 | 39 23 | (+) 764 | 0.052387 | | 3 1 3 1 | 1 1 1 3 | 39 23 | (-) 764 | -0.047809 | | 3 2 3 2 | 1 1 1 1 | 39 34 | (+) 775 | -0.091788 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9670 Printed all single excitations greater than 0.195939 Printed all double excitations greater than 0.040097 ******************************************************************************* -------------------------- 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= 0.461917 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2230599064 6.0697688159 2 0.4157446784 11.3129881779 3 0.4555831875 12.3970491549 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -124.133012508627147 @@ 2 2 -123.940327736637883 @@ 2 3 -123.900489227555823 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.0698 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.3302 % Double Excitation Contribution : 6.6698 % ||T1||/||T2|| : 3.7407 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 | | 0.933464 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 4 9 3 1 | 14 9 | 238 | -0.063954 | | 2 1 1 1 | 2 10 1 1 | 2 10 | 254 | 0.059220 | | 2 1 1 1 | 5 6 1 2 | 5 17 | 453 | -0.109190 | | 2 1 1 1 | 2 6 2 2 | 7 17 | 455 | -0.065629 | | 2 1 1 1 | 3 6 2 2 | 8 17 | 456 | -0.065599 | | 1 1 2 1 | 10 9 1 1 | 25 9 | 249 | 0.070136 | | 1 1 2 1 | 6 7 1 2 | 21 18 | 497 | -0.056466 | | 3 3 2 1 | 5 3 1 2 | 11 8 | 1327 | -0.065599 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9549 Printed all single excitations greater than 0.193215 Printed all double excitations greater than 0.051652 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.3130 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 71.5850 % Double Excitation Contribution : 28.4150 % ||T1||/||T2|| : 1.5872 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 | | -0.226233 | | 2 1 | 1 2 | 6 | | 0.788877 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 4 9 3 1 | 14 9 | 238 | 0.124353 | | 2 1 1 1 | 5 6 1 2 | 5 17 | 453 | -0.149440 | | 1 1 2 1 | 1 6 1 2 | 16 17 | 464 | 0.325694 | | 1 1 2 1 | 6 6 1 2 | 21 17 | 469 | 0.190927 | | 2 1 3 3 | 4 3 1 1 | 15 20 | 1523 | 0.153434 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9367 Printed all single excitations greater than 0.169216 Printed all double excitations greater than 0.106611 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.3970 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 80.5077 % Double Excitation Contribution : 19.4923 % ||T1||/||T2|| : 2.0323 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 | | 0.835659 | | 1 2 | 3 1 | 18 | | 0.220959 | | 2 1 | 1 2 | 6 | | 0.206095 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 3 2 3 | 7 25 | 679 | -0.133878 | | 2 1 1 1 | 2 3 3 3 | 12 25 | 684 | -0.112250 | | 1 1 2 1 | 6 6 1 2 | 21 17 | 469 | 0.104895 | | 1 1 2 1 | 9 2 1 3 | 24 24 | 668 | 0.157602 | | 4 3 1 1 | 1 2 2 3 | 3 12 | 1383 | -0.233320 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9542 Printed all single excitations greater than 0.179452 Printed all double excitations greater than 0.088300 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= 0.455583 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.223081 6.070333 2 0.415854 11.315963 3 0.455634 12.398421 Converged root to diff. -0.000050 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 3 -123.900438799419220 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.0703 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.3342 % Double Excitation Contribution : 6.6658 % ||T1||/||T2|| : 3.7419 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 | | 0.933478 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 4 9 3 1 | 14 9 | 238 | -0.063929 | | 2 1 1 1 | 2 10 1 1 | 2 10 | 254 | 0.059134 | | 2 1 1 1 | 5 6 1 2 | 5 17 | 453 | -0.109189 | | 2 1 1 1 | 2 6 2 2 | 7 17 | 455 | -0.065636 | | 2 1 1 1 | 3 6 2 2 | 8 17 | 456 | -0.065594 | | 1 1 2 1 | 10 9 1 1 | 25 9 | 249 | 0.070050 | | 1 1 2 1 | 6 7 1 2 | 21 18 | 497 | -0.056461 | | 3 3 2 1 | 5 3 1 2 | 11 8 | 1327 | -0.065594 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9549 Printed all single excitations greater than 0.193219 Printed all double excitations greater than 0.051636 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.3160 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 71.6722 % Double Excitation Contribution : 28.3278 % ||T1||/||T2|| : 1.5906 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 | | -0.226782 | | 2 1 | 1 2 | 6 | | 0.789233 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 4 9 3 1 | 14 9 | 238 | 0.124229 | | 2 1 1 1 | 5 6 1 2 | 5 17 | 453 | -0.149458 | | 1 1 2 1 | 1 6 1 2 | 16 17 | 464 | 0.325016 | | 1 1 2 1 | 6 6 1 2 | 21 17 | 469 | 0.190338 | | 2 1 3 3 | 4 3 1 1 | 15 20 | 1523 | 0.153087 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9367 Printed all single excitations greater than 0.169319 Printed all double excitations greater than 0.106448 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.3984 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 80.5901 % Double Excitation Contribution : 19.4099 % ||T1||/||T2|| : 2.0376 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 | | 0.835968 | | 1 2 | 3 1 | 18 | | 0.220994 | | 2 1 | 1 2 | 6 | | 0.206704 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 3 2 3 | 7 25 | 679 | -0.133724 | | 2 1 1 1 | 2 3 3 3 | 12 25 | 684 | -0.112053 | | 1 1 2 1 | 6 6 1 2 | 21 17 | 469 | 0.104454 | | 1 1 2 1 | 9 2 1 3 | 24 24 | 668 | 0.157417 | | 4 3 1 1 | 1 2 2 3 | 3 12 | 1383 | -0.232358 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9542 Printed all single excitations greater than 0.179544 Printed all double excitations greater than 0.088113 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= 0.415854 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.223206 6.073743 2 0.416526 11.334249 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= 0.416526 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.223204 6.073692 2 0.416515 11.333937 Converged root to diff. 0.000011 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -123.939557869251004 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.0737 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.3607 % Double Excitation Contribution : 6.6393 % ||T1||/||T2|| : 3.7499 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 | | 0.933572 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 4 9 3 1 | 14 9 | 238 | -0.063758 | | 2 1 1 1 | 2 10 1 1 | 2 10 | 254 | 0.058526 | | 2 1 1 1 | 5 6 1 2 | 5 17 | 453 | -0.109149 | | 2 1 1 1 | 2 6 2 2 | 7 17 | 455 | -0.065641 | | 2 1 1 1 | 3 6 2 2 | 8 17 | 456 | -0.065581 | | 1 1 2 1 | 10 9 1 1 | 25 9 | 249 | 0.069480 | | 1 1 2 1 | 6 7 1 2 | 21 18 | 497 | -0.056435 | | 3 3 2 1 | 5 3 1 2 | 11 8 | 1327 | -0.065581 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9549 Printed all single excitations greater than 0.193247 Printed all double excitations greater than 0.051534 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.3339 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 72.2275 % Double Excitation Contribution : 27.7725 % ||T1||/||T2|| : 1.6127 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 | | -0.230197 | | 2 1 | 1 2 | 6 | | 0.791526 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 4 9 3 1 | 14 9 | 238 | 0.123677 | | 2 1 1 1 | 5 6 1 2 | 5 17 | 453 | -0.150667 | | 1 1 2 1 | 1 6 1 2 | 16 17 | 464 | 0.320180 | | 1 1 2 1 | 6 6 1 2 | 21 17 | 469 | 0.186519 | | 2 1 3 3 | 4 3 1 1 | 15 20 | 1523 | 0.150511 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9367 Printed all single excitations greater than 0.169973 Printed all double excitations greater than 0.105399 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.223204 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.223753 6.088620 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.223753 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.223751 6.088585 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 -124.132321036435897 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.0886 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.4735 % Double Excitation Contribution : 6.5265 % ||T1||/||T2|| : 3.7845 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 | | 0.933953 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 4 9 3 1 | 14 9 | 238 | -0.063051 | | 2 1 1 1 | 2 10 1 1 | 2 10 | 254 | 0.056036 | | 2 1 1 1 | 5 6 1 2 | 5 17 | 453 | -0.108898 | | 2 1 1 1 | 2 6 2 2 | 7 17 | 455 | -0.065599 | | 2 1 1 1 | 3 6 2 2 | 8 17 | 456 | -0.065515 | | 1 1 2 1 | 10 9 1 1 | 25 9 | 249 | 0.067120 | | 1 1 2 1 | 6 7 1 2 | 21 18 | 497 | -0.056319 | | 3 3 2 1 | 5 3 1 2 | 11 8 | 1327 | -0.065515 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9549 Printed all single excitations greater than 0.193363 Printed all double excitations greater than 0.051094 ******************************************************************************* -------------------------- 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= 0.434874 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1223144880 3.3283465288 2 0.3806191398 10.3571736511 3 0.4207475637 11.4491236108 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -124.233757927015631 @@ 2 2 -123.975453275252136 @@ 2 3 -123.935324851383342 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.3283 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2479 % Double Excitation Contribution (+/-): 0.1113 % / 0.6408 % ||T1||/||T2|| : 11.4874 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 | | 0.964103 | | 2 1 | 2 3 | 12 | | -0.239119 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 10 1 1 | 2 10 | (-) 254 | -0.018836 | | 2 1 1 1 | 5 6 1 2 | 5 17 | (-) 453 | 0.028239 | | 2 1 1 1 | 1 6 2 2 | 6 17 | (-) 454 | 0.020752 | | 2 1 1 1 | 2 6 2 2 | 7 17 | (-) 455 | 0.021014 | | 2 1 3 3 | 4 3 1 1 | 15 20 | (-) 1523 | -0.021316 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9946 Printed all single excitations greater than 0.199246 Printed all double excitations greater than 0.017345 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.3572 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 88.9633 % Double Excitation Contribution (+/-): 2.7646 % / 8.2720 % ||T1||/||T2|| : 2.8391 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 | | 0.908708 | | 2 1 | 2 2 | 7 | | -0.197831 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 4 9 3 1 | 14 9 | (-) 238 | -0.074533 | | 1 1 2 1 | 6 6 1 2 | 21 17 | (+) 469 | 0.137488 | | 1 1 2 1 | 6 6 1 2 | 21 17 | (-) 469 | -0.160010 | | 2 1 3 3 | 4 3 1 1 | 15 20 | (-) 1523 | -0.151077 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9684 Printed all single excitations greater than 0.188641 Printed all double excitations greater than 0.066443 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 11.4491 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 57.9493 % Double Excitation Contribution (+/-): 11.7033 % / 30.3475 % ||T1||/||T2|| : 1.1739 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 | | 0.571096 | | 1 2 | 3 1 | 18 | | 0.170561 | | 2 1 | 1 2 | 6 | | 0.440325 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 1 6 1 2 | 16 17 | (-) 464 | -0.143414 | | 1 1 2 1 | 6 6 1 2 | 21 17 | (+) 469 | -0.311233 | | 1 1 2 1 | 6 6 1 2 | 21 17 | (-) 469 | 0.251051 | | 2 1 3 3 | 4 3 1 1 | 15 20 | (-) 1523 | 0.388268 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9383 Printed all single excitations greater than 0.152249 Printed all double excitations greater than 0.129693 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= 0.420748 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.122338 3.328996 2 0.380890 10.364537 3 0.421309 11.464407 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= 0.421309 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.122338 3.328983 2 0.380887 10.364459 3 0.421295 11.464012 Converged root to diff. 0.000015 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 3 -123.934777710455293 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.3290 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2493 % Double Excitation Contribution (+/-): 0.1110 % / 0.6397 % ||T1||/||T2|| : 11.4980 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 | | 0.964099 | | 2 1 | 2 3 | 12 | | -0.239160 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 10 1 1 | 2 10 | (-) 254 | -0.018783 | | 2 1 1 1 | 5 6 1 2 | 5 17 | (-) 453 | 0.028238 | | 2 1 1 1 | 1 6 2 2 | 6 17 | (-) 454 | 0.020746 | | 2 1 1 1 | 2 6 2 2 | 7 17 | (-) 455 | 0.021010 | | 2 1 3 3 | 4 3 1 1 | 15 20 | (-) 1523 | -0.021262 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9946 Printed all single excitations greater than 0.199248 Printed all double excitations greater than 0.017329 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.3645 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.2034 % Double Excitation Contribution (+/-): 2.6890 % / 8.1075 % ||T1||/||T2|| : 2.8744 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 | | 0.909929 | | 2 1 | 2 2 | 7 | | -0.198104 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 4 9 3 1 | 14 9 | (-) 238 | -0.074432 | | 1 1 2 1 | 6 6 1 2 | 21 17 | (+) 469 | 0.134976 | | 1 1 2 1 | 6 6 1 2 | 21 17 | (-) 469 | -0.157656 | | 2 1 3 3 | 4 3 1 1 | 15 20 | (-) 1523 | -0.148566 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9685 Printed all single excitations greater than 0.188895 Printed all double excitations greater than 0.065716 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 11.4640 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 58.4724 % Double Excitation Contribution (+/-): 11.5316 % / 29.9960 % ||T1||/||T2|| : 1.1866 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 | | 0.586736 | | 1 2 | 3 1 | 18 | | 0.174559 | | 2 1 | 1 2 | 6 | | 0.425073 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 1 6 1 2 | 16 17 | (-) 464 | -0.143535 | | 1 1 2 1 | 6 6 1 2 | 21 17 | (+) 469 | -0.309014 | | 1 1 2 1 | 6 6 1 2 | 21 17 | (-) 469 | 0.249643 | | 2 1 3 3 | 4 3 1 1 | 15 20 | (-) 1523 | 0.385745 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9395 Printed all single excitations greater than 0.152934 Printed all double excitations greater than 0.128884 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= 0.380887 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.122403 3.330743 2 0.381583 10.383390 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= 0.381583 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.122402 3.330730 2 0.381583 10.383398 Converged root to diff. -0.000000 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -123.974489550223950 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.3307 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2533 % Double Excitation Contribution (+/-): 0.1102 % / 0.6365 % ||T1||/||T2|| : 11.5292 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 | | 0.964079 | | 2 1 | 2 3 | 12 | | -0.239325 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 10 1 1 | 2 10 | (-) 254 | -0.018630 | | 2 1 1 1 | 5 6 1 2 | 5 17 | (-) 453 | 0.028211 | | 2 1 1 1 | 1 6 2 2 | 6 17 | (-) 454 | 0.020737 | | 2 1 1 1 | 2 6 2 2 | 7 17 | (-) 455 | 0.020997 | | 2 1 3 3 | 4 3 1 1 | 15 20 | (-) 1523 | -0.021099 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9946 Printed all single excitations greater than 0.199252 Printed all double excitations greater than 0.017282 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.3834 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.8441 % Double Excitation Contribution (+/-): 2.4876 % / 7.6683 % ||T1||/||T2|| : 2.9743 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 | | 0.913141 | | 2 1 | 2 2 | 7 | | -0.198940 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 4 9 3 1 | 14 9 | (-) 238 | -0.074299 | | 1 1 2 1 | 6 6 1 2 | 21 17 | (+) 469 | 0.128082 | | 1 1 2 1 | 6 6 1 2 | 21 17 | (-) 469 | -0.150958 | | 2 1 3 3 | 4 3 1 1 | 15 20 | (-) 1523 | -0.141624 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9686 Printed all single excitations greater than 0.189572 Printed all double excitations greater than 0.063737 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.122402 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.122765 3.340601 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.122765 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.122765 3.340596 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 -124.233307752820750 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.3406 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2758 % Double Excitation Contribution (+/-): 0.1059 % / 0.6183 % ||T1||/||T2|| : 11.7080 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 | | 0.963989 | | 2 1 | 2 3 | 12 | | -0.240130 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 10 1 1 | 2 10 | (-) 254 | -0.017818 | | 2 1 1 1 | 5 6 1 2 | 5 17 | (-) 453 | 0.028012 | | 2 1 1 1 | 1 6 2 2 | 6 17 | (-) 454 | 0.020680 | | 2 1 1 1 | 2 6 2 2 | 7 17 | (-) 455 | 0.020914 | | 2 1 3 3 | 4 3 1 1 | 15 20 | (-) 1523 | -0.020194 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9946 Printed all single excitations greater than 0.199274 Printed all double excitations greater than 0.017020 ******************************************************************************* -------------------------- 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= 0.461917 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2230599064 6.0697688159 2 0.4157446784 11.3129881779 3 0.4555831875 12.3970491549 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -124.133012508627147 @@ 3 2 -123.940327736637883 @@ 3 3 -123.900489227555823 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.0698 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.3302 % Double Excitation Contribution : 6.6698 % ||T1||/||T2|| : 3.7407 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 | | 0.933464 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 4 9 3 1 | 14 9 | 238 | -0.063954 | | 3 1 1 1 | 2 10 1 1 | 2 10 | 254 | 0.070136 | | 3 1 1 1 | 5 6 1 2 | 5 17 | 453 | -0.109190 | | 3 1 1 1 | 2 6 2 2 | 7 17 | 455 | -0.065629 | | 3 1 1 1 | 3 6 2 2 | 8 17 | 456 | 0.065599 | | 1 1 3 1 | 8 9 1 1 | 25 9 | 249 | 0.059220 | | 1 1 3 1 | 4 7 1 2 | 21 18 | 497 | -0.056466 | | 3 2 2 1 | 5 3 1 2 | 11 8 | 1327 | -0.065599 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9549 Printed all single excitations greater than 0.193215 Printed all double excitations greater than 0.051652 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.3130 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 71.5850 % Double Excitation Contribution : 28.4150 % ||T1||/||T2|| : 1.5872 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 | | -0.226233 | | 3 1 | 1 2 | 6 | | 0.788877 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 4 9 3 1 | 14 9 | 238 | 0.124353 | | 3 1 1 1 | 5 6 1 2 | 5 17 | 453 | -0.149440 | | 4 1 2 1 | 1 6 1 2 | 16 17 | 464 | 0.190927 | | 1 1 3 1 | 4 6 1 2 | 21 17 | 469 | 0.325694 | | 4 2 1 1 | 1 2 2 3 | 3 12 | 1383 | 0.153434 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9367 Printed all single excitations greater than 0.169216 Printed all double excitations greater than 0.106611 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.3970 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 80.5077 % Double Excitation Contribution : 19.4923 % ||T1||/||T2|| : 2.0323 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 | | 0.835659 | | 1 3 | 3 1 | 20 | | 0.220959 | | 3 1 | 1 2 | 6 | | 0.206095 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 4 6 2 3 | 9 28 | 765 | -0.112250 | | 3 1 1 1 | 4 6 3 3 | 14 28 | 770 | -0.133878 | | 4 1 2 1 | 1 6 1 2 | 16 17 | 464 | 0.104895 | | 1 1 3 1 | 9 5 1 3 | 26 27 | 754 | 0.157602 | | 2 1 3 2 | 4 5 1 1 | 15 20 | 1523 | -0.233320 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9542 Printed all single excitations greater than 0.179452 Printed all double excitations greater than 0.088300 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= 0.455583 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.223081 6.070333 2 0.415854 11.315963 3 0.455634 12.398421 Converged root to diff. -0.000050 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 3 -123.900438799419220 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.0703 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.3342 % Double Excitation Contribution : 6.6658 % ||T1||/||T2|| : 3.7419 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 | | 0.933478 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 4 9 3 1 | 14 9 | 238 | -0.063929 | | 3 1 1 1 | 2 10 1 1 | 2 10 | 254 | 0.070050 | | 3 1 1 1 | 5 6 1 2 | 5 17 | 453 | -0.109189 | | 3 1 1 1 | 2 6 2 2 | 7 17 | 455 | -0.065636 | | 3 1 1 1 | 3 6 2 2 | 8 17 | 456 | 0.065594 | | 1 1 3 1 | 8 9 1 1 | 25 9 | 249 | 0.059134 | | 1 1 3 1 | 4 7 1 2 | 21 18 | 497 | -0.056461 | | 3 2 2 1 | 5 3 1 2 | 11 8 | 1327 | -0.065594 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9549 Printed all single excitations greater than 0.193219 Printed all double excitations greater than 0.051636 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.3160 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 71.6722 % Double Excitation Contribution : 28.3278 % ||T1||/||T2|| : 1.5906 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 | | -0.226782 | | 3 1 | 1 2 | 6 | | 0.789233 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 4 9 3 1 | 14 9 | 238 | 0.124229 | | 3 1 1 1 | 5 6 1 2 | 5 17 | 453 | -0.149458 | | 4 1 2 1 | 1 6 1 2 | 16 17 | 464 | 0.190338 | | 1 1 3 1 | 4 6 1 2 | 21 17 | 469 | 0.325016 | | 4 2 1 1 | 1 2 2 3 | 3 12 | 1383 | 0.153087 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9367 Printed all single excitations greater than 0.169319 Printed all double excitations greater than 0.106448 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.3984 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 80.5901 % Double Excitation Contribution : 19.4099 % ||T1||/||T2|| : 2.0376 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 | | 0.835968 | | 1 3 | 3 1 | 20 | | 0.220994 | | 3 1 | 1 2 | 6 | | 0.206704 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 4 6 2 3 | 9 28 | 765 | -0.112053 | | 3 1 1 1 | 4 6 3 3 | 14 28 | 770 | -0.133724 | | 4 1 2 1 | 1 6 1 2 | 16 17 | 464 | 0.104454 | | 1 1 3 1 | 9 5 1 3 | 26 27 | 754 | 0.157417 | | 2 1 3 2 | 4 5 1 1 | 15 20 | 1523 | -0.232358 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9542 Printed all single excitations greater than 0.179544 Printed all double excitations greater than 0.088113 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= 0.415854 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.223206 6.073743 2 0.416526 11.334249 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= 0.416526 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.223204 6.073692 2 0.416515 11.333937 Converged root to diff. 0.000011 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -123.939557869251004 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.0737 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.3607 % Double Excitation Contribution : 6.6393 % ||T1||/||T2|| : 3.7499 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 | | 0.933572 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 4 9 3 1 | 14 9 | 238 | -0.063758 | | 3 1 1 1 | 2 10 1 1 | 2 10 | 254 | 0.069480 | | 3 1 1 1 | 5 6 1 2 | 5 17 | 453 | -0.109149 | | 3 1 1 1 | 2 6 2 2 | 7 17 | 455 | -0.065641 | | 3 1 1 1 | 3 6 2 2 | 8 17 | 456 | 0.065581 | | 1 1 3 1 | 8 9 1 1 | 25 9 | 249 | 0.058526 | | 1 1 3 1 | 4 7 1 2 | 21 18 | 497 | -0.056435 | | 3 2 2 1 | 5 3 1 2 | 11 8 | 1327 | -0.065581 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9549 Printed all single excitations greater than 0.193247 Printed all double excitations greater than 0.051534 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.3339 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 72.2275 % Double Excitation Contribution : 27.7725 % ||T1||/||T2|| : 1.6127 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 | | -0.230197 | | 3 1 | 1 2 | 6 | | 0.791526 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 4 9 3 1 | 14 9 | 238 | 0.123677 | | 3 1 1 1 | 5 6 1 2 | 5 17 | 453 | -0.150667 | | 4 1 2 1 | 1 6 1 2 | 16 17 | 464 | 0.186519 | | 1 1 3 1 | 4 6 1 2 | 21 17 | 469 | 0.320180 | | 4 2 1 1 | 1 2 2 3 | 3 12 | 1383 | 0.150511 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9367 Printed all single excitations greater than 0.169973 Printed all double excitations greater than 0.105399 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.223204 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.223753 6.088620 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.223753 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.223751 6.088585 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 -124.132321036435897 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.0886 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.4735 % Double Excitation Contribution : 6.5265 % ||T1||/||T2|| : 3.7845 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 | | 0.933953 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 4 9 3 1 | 14 9 | 238 | -0.063051 | | 3 1 1 1 | 2 10 1 1 | 2 10 | 254 | 0.067120 | | 3 1 1 1 | 5 6 1 2 | 5 17 | 453 | -0.108898 | | 3 1 1 1 | 2 6 2 2 | 7 17 | 455 | -0.065599 | | 3 1 1 1 | 3 6 2 2 | 8 17 | 456 | 0.065515 | | 1 1 3 1 | 8 9 1 1 | 25 9 | 249 | 0.056036 | | 1 1 3 1 | 4 7 1 2 | 21 18 | 497 | -0.056319 | | 3 2 2 1 | 5 3 1 2 | 11 8 | 1327 | -0.065515 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9549 Printed all single excitations greater than 0.193363 Printed all double excitations greater than 0.051094 ******************************************************************************* -------------------------- 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= 0.434874 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1223144880 3.3283465288 2 0.3806191398 10.3571736511 3 0.4207475637 11.4491236108 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -124.233757927015631 @@ 3 2 -123.975453275252136 @@ 3 3 -123.935324851383342 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.3283 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2479 % Double Excitation Contribution (+/-): 0.1113 % / 0.6408 % ||T1||/||T2|| : 11.4874 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 | | 0.964103 | | 3 1 | 2 3 | 12 | | -0.239119 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 6 1 2 | 5 17 | (-) 453 | 0.028239 | | 3 1 1 1 | 1 6 2 2 | 6 17 | (-) 454 | 0.020752 | | 3 1 1 1 | 2 6 2 2 | 7 17 | (-) 455 | 0.021014 | | 1 1 3 1 | 8 9 1 1 | 25 9 | (-) 249 | -0.018836 | | 4 2 1 1 | 1 2 2 3 | 3 12 | (-) 1383 | -0.021316 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9946 Printed all single excitations greater than 0.199246 Printed all double excitations greater than 0.017345 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.3572 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 88.9633 % Double Excitation Contribution (+/-): 2.7646 % / 8.2720 % ||T1||/||T2|| : 2.8391 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 | | 0.908708 | | 3 1 | 2 2 | 7 | | -0.197831 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 4 9 3 1 | 14 9 | (-) 238 | -0.074533 | | 4 1 2 1 | 1 6 1 2 | 16 17 | (-) 464 | -0.160010 | | 4 2 1 1 | 1 2 2 3 | 3 12 | (+) 1383 | -0.137488 | | 4 2 1 1 | 1 2 2 3 | 3 12 | (-) 1383 | -0.151077 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9684 Printed all single excitations greater than 0.188641 Printed all double excitations greater than 0.066443 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 11.4491 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 57.9493 % Double Excitation Contribution (+/-): 11.7033 % / 30.3475 % ||T1||/||T2|| : 1.1739 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 | | 0.571096 | | 1 3 | 3 1 | 20 | | 0.170561 | | 3 1 | 1 2 | 6 | | 0.440325 | +-----------------------------------------------------------------------------+ | 4 1 2 1 | 1 6 1 2 | 16 17 | (-) 464 | 0.251051 | | 1 1 3 1 | 4 6 1 2 | 21 17 | (-) 469 | -0.143414 | | 4 2 1 1 | 1 2 2 3 | 3 12 | (+) 1383 | 0.311233 | | 4 2 1 1 | 1 2 2 3 | 3 12 | (-) 1383 | 0.388268 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9383 Printed all single excitations greater than 0.152249 Printed all double excitations greater than 0.129693 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= 0.420748 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.122338 3.328996 2 0.380890 10.364537 3 0.421309 11.464407 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= 0.421309 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.122338 3.328983 2 0.380887 10.364459 3 0.421295 11.464012 Converged root to diff. 0.000015 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 3 -123.934777710455293 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.3290 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2493 % Double Excitation Contribution (+/-): 0.1110 % / 0.6397 % ||T1||/||T2|| : 11.4980 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 | | 0.964099 | | 3 1 | 2 3 | 12 | | -0.239160 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 6 1 2 | 5 17 | (-) 453 | 0.028238 | | 3 1 1 1 | 1 6 2 2 | 6 17 | (-) 454 | 0.020746 | | 3 1 1 1 | 2 6 2 2 | 7 17 | (-) 455 | 0.021010 | | 1 1 3 1 | 8 9 1 1 | 25 9 | (-) 249 | -0.018783 | | 4 2 1 1 | 1 2 2 3 | 3 12 | (-) 1383 | -0.021262 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9946 Printed all single excitations greater than 0.199248 Printed all double excitations greater than 0.017329 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.3645 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.2034 % Double Excitation Contribution (+/-): 2.6890 % / 8.1075 % ||T1||/||T2|| : 2.8744 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 | | 0.909929 | | 3 1 | 2 2 | 7 | | -0.198104 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 4 9 3 1 | 14 9 | (-) 238 | -0.074432 | | 4 1 2 1 | 1 6 1 2 | 16 17 | (-) 464 | -0.157656 | | 4 2 1 1 | 1 2 2 3 | 3 12 | (+) 1383 | -0.134976 | | 4 2 1 1 | 1 2 2 3 | 3 12 | (-) 1383 | -0.148566 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9685 Printed all single excitations greater than 0.188895 Printed all double excitations greater than 0.065716 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 11.4640 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 58.4724 % Double Excitation Contribution (+/-): 11.5316 % / 29.9960 % ||T1||/||T2|| : 1.1866 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 | | 0.586736 | | 1 3 | 3 1 | 20 | | 0.174559 | | 3 1 | 1 2 | 6 | | 0.425073 | +-----------------------------------------------------------------------------+ | 4 1 2 1 | 1 6 1 2 | 16 17 | (-) 464 | 0.249643 | | 1 1 3 1 | 4 6 1 2 | 21 17 | (-) 469 | -0.143535 | | 4 2 1 1 | 1 2 2 3 | 3 12 | (+) 1383 | 0.309014 | | 4 2 1 1 | 1 2 2 3 | 3 12 | (-) 1383 | 0.385745 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9395 Printed all single excitations greater than 0.152934 Printed all double excitations greater than 0.128884 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= 0.380887 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.122403 3.330743 2 0.381583 10.383390 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= 0.381583 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.122402 3.330730 2 0.381583 10.383398 Converged root to diff. -0.000000 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -123.974489550223950 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.3307 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2533 % Double Excitation Contribution (+/-): 0.1102 % / 0.6365 % ||T1||/||T2|| : 11.5292 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 | | 0.964079 | | 3 1 | 2 3 | 12 | | -0.239325 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 6 1 2 | 5 17 | (-) 453 | 0.028211 | | 3 1 1 1 | 1 6 2 2 | 6 17 | (-) 454 | 0.020737 | | 3 1 1 1 | 2 6 2 2 | 7 17 | (-) 455 | 0.020997 | | 1 1 3 1 | 8 9 1 1 | 25 9 | (-) 249 | -0.018630 | | 4 2 1 1 | 1 2 2 3 | 3 12 | (-) 1383 | -0.021099 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9946 Printed all single excitations greater than 0.199252 Printed all double excitations greater than 0.017282 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.3834 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.8441 % Double Excitation Contribution (+/-): 2.4876 % / 7.6683 % ||T1||/||T2|| : 2.9743 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 | | 0.913141 | | 3 1 | 2 2 | 7 | | -0.198940 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 4 9 3 1 | 14 9 | (-) 238 | -0.074299 | | 4 1 2 1 | 1 6 1 2 | 16 17 | (-) 464 | -0.150958 | | 4 2 1 1 | 1 2 2 3 | 3 12 | (+) 1383 | -0.128082 | | 4 2 1 1 | 1 2 2 3 | 3 12 | (-) 1383 | -0.141624 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9686 Printed all single excitations greater than 0.189572 Printed all double excitations greater than 0.063737 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.122402 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.122765 3.340601 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.122765 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.122765 3.340596 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 -124.233307752820750 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.3406 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2758 % Double Excitation Contribution (+/-): 0.1059 % / 0.6183 % ||T1||/||T2|| : 11.7080 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 | | 0.963989 | | 3 1 | 2 3 | 12 | | -0.240130 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 6 1 2 | 5 17 | (-) 453 | 0.028012 | | 3 1 1 1 | 1 6 2 2 | 6 17 | (-) 454 | 0.020680 | | 3 1 1 1 | 2 6 2 2 | 7 17 | (-) 455 | 0.020914 | | 1 1 3 1 | 8 9 1 1 | 25 9 | (-) 249 | -0.017818 | | 4 2 1 1 | 1 2 2 3 | 3 12 | (-) 1383 | -0.020194 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9946 Printed all single excitations greater than 0.199274 Printed all double excitations greater than 0.017020 ******************************************************************************* -------------------------- 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= 0.430637 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3087241007 8.4008101203 2 0.3135507388 8.5321496240 3 0.3945827348 10.7371424004 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -124.047348314317759 @@ 4 2 -124.042521676221881 @@ 4 3 -123.961489680222343 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.4008 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 83.1305 % Double Excitation Contribution : 16.8695 % ||T1||/||T2|| : 2.2199 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 | | 0.633089 | | 3 2 | 1 1 | 7 | | 0.633089 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 3 | 11 11 | 291 | 0.180301 | | 4 1 1 1 | 2 8 2 2 | 4 19 | 1076 | -0.118913 | | 3 1 2 1 | 3 7 1 2 | 9 18 | 1065 | 0.096159 | | 3 1 2 1 | 3 8 1 2 | 9 19 | 1081 | -0.112163 | | 3 1 2 1 | 5 10 1 3 | 11 32 | 1291 | -0.112163 | | 2 1 3 1 | 5 9 1 3 | 16 31 | 1280 | 0.096159 | | 2 1 3 1 | 5 10 1 3 | 16 32 | 1296 | -0.118913 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9519 Printed all single excitations greater than 0.182352 Printed all double excitations greater than 0.082145 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.5321 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 86.9680 % Double Excitation Contribution : 13.0320 % ||T1||/||T2|| : 2.5833 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 | | 0.647834 | | 3 2 | 1 1 | 7 | | -0.647834 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 8 2 2 | 4 19 | 1076 | 0.112371 | | 3 1 2 1 | 3 7 1 2 | 9 18 | 1065 | -0.098339 | | 3 1 2 1 | 3 8 1 2 | 9 19 | 1081 | 0.112371 | | 3 1 2 1 | 5 10 1 3 | 11 32 | 1291 | -0.112371 | | 2 1 3 1 | 5 9 1 3 | 16 31 | 1280 | 0.098339 | | 2 1 3 1 | 5 10 1 3 | 16 32 | 1296 | -0.112371 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9535 Printed all single excitations greater than 0.186513 Printed all double excitations greater than 0.072200 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.7371 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 6.3126 % Double Excitation Contribution : 93.6874 % ||T1||/||T2|| : 0.2596 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 | | 0.133554 | | 3 2 | 1 1 | 7 | | 0.133554 | | 4 1 | 1 3 | 5 | | 0.160988 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 3 | 11 11 | 291 | -0.906751 | | 3 2 1 1 | 2 1 3 3 | 12 11 | 292 | 0.203704 | | 3 2 1 1 | 1 2 3 3 | 11 12 | 319 | 0.203704 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9832 Printed all single excitations greater than 0.050250 Printed all double excitations greater than 0.193585 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= 0.394583 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.309037 8.409319 2 0.313825 8.539603 3 0.395217 10.754392 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= 0.395217 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.309032 8.409181 2 0.313820 8.539474 3 0.395206 10.754092 Converged root to diff. 0.000011 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -123.960866777850626 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.4092 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 83.3177 % Double Excitation Contribution : 16.6823 % ||T1||/||T2|| : 2.2348 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 | | 0.633837 | | 3 2 | 1 1 | 7 | | 0.633837 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 3 | 11 11 | 291 | 0.179414 | | 4 1 1 1 | 2 8 2 2 | 4 19 | 1076 | -0.117831 | | 3 1 2 1 | 3 7 1 2 | 9 18 | 1065 | 0.095540 | | 3 1 2 1 | 3 8 1 2 | 9 19 | 1081 | -0.111064 | | 3 1 2 1 | 5 10 1 3 | 11 32 | 1291 | -0.111064 | | 2 1 3 1 | 5 9 1 3 | 16 31 | 1280 | 0.095540 | | 2 1 3 1 | 5 10 1 3 | 16 32 | 1296 | -0.117831 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9520 Printed all single excitations greater than 0.182557 Printed all double excitations greater than 0.081688 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.5395 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 87.1347 % Double Excitation Contribution : 12.8653 % ||T1||/||T2|| : 2.6025 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 | | 0.648491 | | 3 2 | 1 1 | 7 | | -0.648491 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 8 2 2 | 4 19 | 1076 | 0.111168 | | 3 1 2 1 | 3 7 1 2 | 9 18 | 1065 | -0.097732 | | 3 1 2 1 | 3 8 1 2 | 9 19 | 1081 | 0.111168 | | 3 1 2 1 | 5 10 1 3 | 11 32 | 1291 | -0.111168 | | 2 1 3 1 | 5 9 1 3 | 16 31 | 1280 | 0.097732 | | 2 1 3 1 | 5 10 1 3 | 16 32 | 1296 | -0.111168 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9537 Printed all single excitations greater than 0.186692 Printed all double excitations greater than 0.071737 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.7541 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 6.3193 % Double Excitation Contribution : 93.6807 % ||T1||/||T2|| : 0.2597 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 | | 0.133463 | | 3 2 | 1 1 | 7 | | 0.133463 | | 4 1 | 1 3 | 5 | | 0.161400 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 3 | 11 11 | 291 | -0.906946 | | 3 2 1 1 | 2 1 3 3 | 12 11 | 292 | 0.203922 | | 3 2 1 1 | 1 2 3 3 | 11 12 | 319 | 0.203922 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9836 Printed all single excitations greater than 0.050276 Printed all double excitations greater than 0.193578 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= 0.313820 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.309680 8.426825 2 0.314391 8.555015 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= 0.314391 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.309676 8.426718 2 0.314386 8.554875 Converged root to diff. 0.000005 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -124.041686519244436 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.4267 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 83.7051 % Double Excitation Contribution : 16.2949 % ||T1||/||T2|| : 2.2665 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 | | 0.635379 | | 3 2 | 1 1 | 7 | | 0.635379 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 3 | 11 11 | 291 | 0.177544 | | 4 1 1 1 | 2 8 2 2 | 4 19 | 1076 | -0.115588 | | 3 1 2 1 | 3 7 1 2 | 9 18 | 1065 | 0.094189 | | 3 1 2 1 | 3 8 1 2 | 9 19 | 1081 | -0.108798 | | 3 1 2 1 | 5 10 1 3 | 11 32 | 1291 | -0.108798 | | 2 1 3 1 | 5 9 1 3 | 16 31 | 1280 | 0.094189 | | 2 1 3 1 | 5 10 1 3 | 16 32 | 1296 | -0.115588 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9524 Printed all single excitations greater than 0.182981 Printed all double excitations greater than 0.080734 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.5549 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 87.4759 % Double Excitation Contribution : 12.5241 % ||T1||/||T2|| : 2.6428 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 | | 0.649827 | | 3 2 | 1 1 | 7 | | -0.649827 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 8 2 2 | 4 19 | 1076 | 0.108696 | | 3 1 2 1 | 3 7 1 2 | 9 18 | 1065 | -0.096425 | | 3 1 2 1 | 3 8 1 2 | 9 19 | 1081 | 0.108696 | | 3 1 2 1 | 5 10 1 3 | 11 32 | 1291 | -0.108696 | | 2 1 3 1 | 5 9 1 3 | 16 31 | 1280 | 0.096425 | | 2 1 3 1 | 5 10 1 3 | 16 32 | 1296 | -0.108696 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9542 Printed all single excitations greater than 0.187057 Printed all double excitations greater than 0.070779 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.309676 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.309715 8.427767 Converged root to diff. -0.000039 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -124.046357661462210 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.4278 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 83.7203 % Double Excitation Contribution : 16.2797 % ||T1||/||T2|| : 2.2677 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 | | 0.635439 | | 3 2 | 1 1 | 7 | | 0.635439 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 3 | 11 11 | 291 | 0.177519 | | 4 1 1 1 | 2 8 2 2 | 4 19 | 1076 | -0.115486 | | 3 1 2 1 | 3 7 1 2 | 9 18 | 1065 | 0.094154 | | 3 1 2 1 | 3 8 1 2 | 9 19 | 1081 | -0.108699 | | 3 1 2 1 | 5 10 1 3 | 11 32 | 1291 | -0.108699 | | 2 1 3 1 | 5 9 1 3 | 16 31 | 1280 | 0.094154 | | 2 1 3 1 | 5 10 1 3 | 16 32 | 1296 | -0.115486 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9524 Printed all single excitations greater than 0.182998 Printed all double excitations greater than 0.080696 ******************************************************************************* -------------------------- 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= 0.401388 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3068071796 8.3486480430 2 0.3073740005 8.3640720228 3 0.3558659789 9.6836058801 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -124.049265235446555 @@ 4 2 -124.048698414600807 @@ 4 3 -124.000206436129886 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.3486 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.4904 % Double Excitation Contribution (+/-): 1.1606 % / 3.3490 % ||T1||/||T2|| : 4.6016 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 | | 0.678325 | | 3 2 | 1 1 | 7 | | 0.678325 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 8 2 2 | 4 19 | (-) 1076 | 0.056359 | | 3 1 2 1 | 3 7 1 2 | 9 18 | (+) 1065 | 0.051548 | | 3 1 2 1 | 3 7 1 2 | 9 18 | (-) 1065 | -0.052130 | | 3 1 2 1 | 3 8 1 2 | 9 19 | (-) 1081 | 0.050395 | | 3 1 2 1 | 5 10 1 3 | 11 32 | (-) 1291 | 0.050395 | | 2 1 3 1 | 5 9 1 3 | 16 31 | (+) 1280 | 0.051548 | | 2 1 3 1 | 5 9 1 3 | 16 31 | (-) 1280 | -0.052130 | | 2 1 3 1 | 5 10 1 3 | 16 32 | (-) 1296 | 0.056359 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9708 Printed all single excitations greater than 0.195438 Printed all double excitations greater than 0.042472 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.3641 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.5910 % Double Excitation Contribution (+/-): 1.3216 % / 6.0874 % ||T1||/||T2|| : 3.5351 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 | | 0.668530 | | 3 2 | 1 1 | 7 | | -0.668530 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 3 | 11 11 | (-) 291 | 0.150989 | | 4 1 1 1 | 2 8 2 2 | 4 19 | (-) 1076 | -0.061185 | | 2 1 3 1 | 5 10 1 3 | 16 32 | (-) 1296 | 0.061185 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9613 Printed all single excitations greater than 0.192448 Printed all double excitations greater than 0.054439 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.6836 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 30.2816 % Double Excitation Contribution (+/-): 4.5063 % / 65.2121 % ||T1||/||T2|| : 0.6590 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 | | 0.382183 | | 3 2 | 1 1 | 7 | | -0.382183 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 2 3 | 6 11 | (+) 286 | -0.190083 | | 3 2 1 1 | 1 1 3 3 | 11 11 | (-) 291 | -0.734298 | | 3 2 1 1 | 2 1 3 3 | 12 11 | (-) 292 | 0.178884 | | 3 2 1 1 | 1 2 3 3 | 11 12 | (-) 319 | 0.178884 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9651 Printed all single excitations greater than 0.110057 Printed all double excitations greater than 0.166995 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= 0.355866 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.307054 8.355354 2 0.307734 8.373855 3 0.356869 9.710903 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= 0.356869 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.307061 8.355565 2 0.307739 8.373993 3 0.356849 9.710352 Converged root to diff. 0.000020 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -123.999223539485683 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.3556 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.5627 % Double Excitation Contribution (+/-): 1.1453 % / 3.2920 % ||T1||/||T2|| : 4.6407 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 | | 0.678615 | | 3 2 | 1 1 | 7 | | 0.678615 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 8 2 2 | 4 19 | (-) 1076 | 0.055526 | | 3 1 2 1 | 3 7 1 2 | 9 18 | (+) 1065 | 0.051132 | | 3 1 2 1 | 3 7 1 2 | 9 18 | (-) 1065 | -0.051754 | | 3 1 2 1 | 3 8 1 2 | 9 19 | (-) 1081 | 0.049544 | | 3 1 2 1 | 5 10 1 3 | 11 32 | (-) 1291 | 0.049544 | | 2 1 3 1 | 5 9 1 3 | 16 31 | (+) 1280 | 0.051132 | | 2 1 3 1 | 5 9 1 3 | 16 31 | (-) 1280 | -0.051754 | | 2 1 3 1 | 5 10 1 3 | 16 32 | (-) 1296 | 0.055526 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9709 Printed all single excitations greater than 0.195512 Printed all double excitations greater than 0.042130 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.3740 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.7391 % Double Excitation Contribution (+/-): 1.3007 % / 5.9602 % ||T1||/||T2|| : 3.5739 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 | | 0.669096 | | 3 2 | 1 1 | 7 | | -0.669096 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 3 | 11 11 | (-) 291 | 0.148822 | | 4 1 1 1 | 2 8 2 2 | 4 19 | (-) 1076 | -0.060403 | | 2 1 3 1 | 5 10 1 3 | 16 32 | (-) 1296 | 0.060403 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9617 Printed all single excitations greater than 0.192602 Printed all double excitations greater than 0.053892 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.7104 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 29.9459 % Double Excitation Contribution (+/-): 4.4644 % / 65.5897 % ||T1||/||T2|| : 0.6538 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 | | 0.380090 | | 3 2 | 1 1 | 7 | | -0.380090 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 2 3 | 6 11 | (+) 286 | -0.189225 | | 3 2 1 1 | 1 1 3 3 | 11 11 | (-) 291 | -0.737256 | | 3 2 1 1 | 2 1 3 3 | 12 11 | (-) 292 | 0.179710 | | 3 2 1 1 | 1 2 3 3 | 11 12 | (-) 319 | 0.179710 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9659 Printed all single excitations greater than 0.109446 Printed all double excitations greater than 0.167397 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= 0.307739 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.307307 8.362251 2 0.308105 8.383971 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= 0.308105 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.307310 8.362326 2 0.308108 8.384041 Converged root to diff. -0.000003 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -124.047964566589883 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.3623 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.6345 % Double Excitation Contribution (+/-): 1.1306 % / 3.2349 % ||T1||/||T2|| : 4.6805 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 | | 0.678907 | | 3 2 | 1 1 | 7 | | 0.678907 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 8 2 2 | 4 19 | (-) 1076 | 0.054716 | | 3 1 2 1 | 3 7 1 2 | 9 18 | (+) 1065 | 0.050738 | | 3 1 2 1 | 3 7 1 2 | 9 18 | (-) 1065 | -0.051338 | | 3 1 2 1 | 3 8 1 2 | 9 19 | (-) 1081 | 0.048704 | | 3 1 2 1 | 5 10 1 3 | 11 32 | (-) 1291 | 0.048704 | | 2 1 3 1 | 5 9 1 3 | 16 31 | (+) 1280 | 0.050738 | | 2 1 3 1 | 5 9 1 3 | 16 31 | (-) 1280 | -0.051338 | | 2 1 3 1 | 5 10 1 3 | 16 32 | (-) 1296 | 0.054716 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9711 Printed all single excitations greater than 0.195586 Printed all double excitations greater than 0.041788 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.3840 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.8874 % Double Excitation Contribution (+/-): 1.2800 % / 5.8326 % ||T1||/||T2|| : 3.6138 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 | | 0.669670 | | 3 2 | 1 1 | 7 | | -0.669670 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 3 | 11 11 | (-) 291 | 0.146618 | | 4 1 1 1 | 2 8 2 2 | 4 19 | (-) 1076 | -0.059648 | | 2 1 3 1 | 5 10 1 3 | 16 32 | (-) 1296 | 0.059648 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9620 Printed all single excitations greater than 0.192756 Printed all double excitations greater than 0.053339 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.307310 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.307304 8.362164 Converged root to diff. 0.000006 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -124.048768529109267 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.3622 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.6345 % Double Excitation Contribution (+/-): 1.1306 % / 3.2349 % ||T1||/||T2|| : 4.6805 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 | | 0.678907 | | 3 2 | 1 1 | 7 | | 0.678907 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 8 2 2 | 4 19 | (-) 1076 | 0.054716 | | 3 1 2 1 | 3 7 1 2 | 9 18 | (+) 1065 | 0.050738 | | 3 1 2 1 | 3 7 1 2 | 9 18 | (-) 1065 | -0.051338 | | 3 1 2 1 | 3 8 1 2 | 9 19 | (-) 1081 | 0.048704 | | 3 1 2 1 | 5 10 1 3 | 11 32 | (-) 1291 | 0.048704 | | 2 1 3 1 | 5 9 1 3 | 16 31 | (+) 1280 | 0.050738 | | 2 1 3 1 | 5 9 1 3 | 16 31 | (-) 1280 | -0.051338 | | 2 1 3 1 | 5 10 1 3 | 16 32 | (-) 1296 | 0.054716 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9711 Printed all single excitations greater than 0.195586 Printed all double excitations greater than 0.041788 ******************************************************************************* ******************************************************************************* * * * * * SUMMARY OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* Total SCF energy: -124.0702489707 Total MP2 energy: -124.3299329231 Total CC2 energy: -124.3388951688 +=============================================================================+ | sym. | Exci. | CC2 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.3021910 | 8.22303 | 66323.250 | 93.08 | | ^1A1 | 2 | 0.3137374 | 8.53723 | 68857.394 | 90.99 | | ^1A1 | 3 | 0.4018212 | 10.93411 | 88189.560 | 95.75 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.2870379 | 7.81070 | 62997.529 | 97.52 | | ^3A1 | 2 | 0.2968049 | 8.07647 | 65141.140 | 97.26 | | ^3A1 | 3 | 0.3049488 | 8.29808 | 66928.526 | 99.32 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.2232793 | 6.07574 | 49004.135 | 96.61 | | ^1B1 | 2 | 0.4318362 | 11.75086 | 94777.094 | 92.89 | | ^1B1 | 3 | 0.4600198 | 12.51778 | 100962.675 | 93.43 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.1128327 | 3.07033 | 24763.911 | 99.64 | | ^3B1 | 2 | 0.3879098 | 10.55556 | 85136.353 | 97.59 | | ^3B1 | 3 | 0.4350824 | 11.83919 | 95489.539 | 97.97 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.2232793 | 6.07574 | 49004.135 | 96.61 | | ^1B2 | 2 | 0.4318362 | 11.75086 | 94777.094 | 92.89 | | ^1B2 | 3 | 0.4600198 | 12.51778 | 100962.675 | 93.43 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.1128327 | 3.07033 | 24763.911 | 99.64 | | ^3B2 | 2 | 0.3879098 | 10.55556 | 85136.353 | 97.59 | | ^3B2 | 3 | 0.4350824 | 11.83919 | 95489.539 | 97.97 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.3021898 | 8.22300 | 66323.002 | 91.02 | | ^1A2 | 2 | 0.3035922 | 8.26116 | 66630.793 | 91.76 | | ^1A2 | 3 | 0.6941139 | 18.88780 | 152340.387 | 90.40 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.2968015 | 8.07638 | 65140.403 | 97.26 | | ^3A2 | 2 | 0.3024833 | 8.23099 | 66387.402 | 97.00 | | ^3A2 | 3 | 0.6956516 | 18.92964 | 152677.883 | 96.46 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -124.0367042050 2 ^1A1 -124.0251577932 3 ^1A1 -123.9370739657 1 ^3A1 -124.0518573033 2 ^3A1 -124.0420902930 3 ^3A1 -124.0339463614 1 ^1B1 -124.1156158967 2 ^1B1 -123.9070589498 3 ^1B1 -123.8788753700 1 ^3B1 -124.2260624854 2 ^3B1 -123.9509853972 3 ^3B1 -123.9038128138 1 ^1B2 -124.1156158967 2 ^1B2 -123.9070589498 3 ^1B2 -123.8788753700 1 ^3B2 -124.2260624854 2 ^3B2 -123.9509853972 3 ^3B2 -123.9038128138 1 ^1A2 -124.0367053323 2 ^1A2 -124.0353029326 3 ^1A2 -123.6447812856 1 ^3A2 -124.0420936525 2 ^3A2 -124.0364119076 3 ^3A2 -123.6432435420 Total SCF energy: -124.0702489707 Total RSTAR energy: -124.3388951688 Total CCSD energy: -124.3465286925 +=============================================================================+ | sym. | Exci. | CCSD Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.3184439 | 8.66530 | 69890.347 | 91.92 | | ^1A1 | 2 | 0.3498750 | 9.52058 | 76788.690 | 93.58 | | ^1A1 | 3 | 0.4126469 | 11.22869 | 90565.528 | 87.90 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.3011442 | 8.19455 | 66093.512 | 97.74 | | ^3A1 | 2 | 0.3116256 | 8.47976 | 68393.907 | 98.97 | | ^3A1 | 3 | 0.3129529 | 8.51588 | 68685.229 | 97.60 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.2251384 | 6.12633 | 49412.173 | 94.40 | | ^1B1 | 2 | 0.4353282 | 11.84588 | 95543.489 | 88.03 | | ^1B1 | 3 | 0.4619166 | 12.56939 | 101378.977 | 91.93 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.1217886 | 3.31404 | 26729.515 | 99.43 | | ^3B1 | 2 | 0.3941608 | 10.72566 | 86508.294 | 97.18 | | ^3B1 | 3 | 0.4348739 | 11.83352 | 95443.777 | 97.77 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.2251384 | 6.12633 | 49412.173 | 94.40 | | ^1B2 | 2 | 0.4353282 | 11.84588 | 95543.489 | 88.03 | | ^1B2 | 3 | 0.4619166 | 12.56939 | 101378.977 | 91.93 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.1217886 | 3.31404 | 26729.515 | 99.43 | | ^3B2 | 2 | 0.3941608 | 10.72566 | 86508.294 | 97.18 | | ^3B2 | 3 | 0.4348739 | 11.83352 | 95443.777 | 97.77 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.3184410 | 8.66522 | 69889.721 | 89.91 | | ^1A2 | 2 | 0.3222665 | 8.76932 | 70729.310 | 93.03 | | ^1A2 | 3 | 0.4306372 | 11.71823 | 94513.943 | 6.47 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.3129551 | 8.51594 | 68685.697 | 97.60 | | ^3A2 | 2 | 0.3164904 | 8.61214 | 69461.616 | 96.29 | | ^3A2 | 3 | 0.4013884 | 10.92233 | 88094.572 | 17.84 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -124.0280848377 2 ^1A1 -123.9966536755 3 ^1A1 -123.9338817814 1 ^3A1 -124.0453844924 2 ^3A1 -124.0349031205 3 ^3A1 -124.0335757578 1 ^1B1 -124.1213902655 2 ^1B1 -123.9112005224 3 ^1B1 -123.8846120793 1 ^3B1 -124.2247400609 2 ^3B1 -123.9523678977 3 ^3B1 -123.9116548421 1 ^1B2 -124.1213902655 2 ^1B2 -123.9112005224 3 ^1B2 -123.8846120793 1 ^3B2 -124.2247400609 2 ^3B2 -123.9523678977 3 ^3B2 -123.9116548421 1 ^1A2 -124.0280876890 2 ^1A2 -124.0242622389 3 ^1A2 -123.9158914772 1 ^3A2 -124.0335736260 2 ^3A2 -124.0300382779 3 ^3A2 -123.9451402851 Total SCF energy: -124.0702489707 Total RSTAR energy: -124.3465286925 Total CC3 energy: -124.3560724151 +=============================================================================+ | sym. | Exci. | CC3 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.3097157 | 8.42779 | 67974.741 | 87.32 | | ^1A1 | 2 | 0.3322015 | 9.03966 | 72909.807 | 87.42 | | ^1A1 | 3 | 0.3952044 | 10.75406 | 86737.333 | 10.81 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.2977070 | 8.10102 | 65339.129 | 95.98 | | ^3A1 | 2 | 0.3054440 | 8.31155 | 67037.216 | 98.50 | | ^3A1 | 3 | 0.3073227 | 8.36268 | 67449.529 | 95.63 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.2237514 | 6.08858 | 49107.751 | 93.47 | | ^1B1 | 2 | 0.4165145 | 11.33394 | 91414.376 | 72.23 | | ^1B1 | 3 | 0.4556336 | 12.39842 | 100000.019 | 80.59 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.1227647 | 3.34060 | 26943.729 | 99.28 | | ^3B1 | 2 | 0.3815829 | 10.38340 | 83747.758 | 89.84 | | ^3B1 | 3 | 0.4212947 | 11.46401 | 92463.499 | 58.47 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.2237514 | 6.08858 | 49107.751 | 93.47 | | ^1B2 | 2 | 0.4165145 | 11.33394 | 91414.376 | 72.23 | | ^1B2 | 3 | 0.4556336 | 12.39842 | 100000.019 | 80.59 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.1227647 | 3.34060 | 26943.729 | 99.28 | | ^3B2 | 2 | 0.3815829 | 10.38340 | 83747.758 | 89.84 | | ^3B2 | 3 | 0.4212947 | 11.46401 | 92463.499 | 58.47 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.3097148 | 8.42777 | 67974.531 | 83.72 | | ^1A2 | 2 | 0.3143859 | 8.55488 | 68999.728 | 87.48 | | ^1A2 | 3 | 0.3952056 | 10.75409 | 86737.611 | 6.32 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.3073039 | 8.36216 | 67445.406 | 95.63 | | ^3A2 | 2 | 0.3081078 | 8.38404 | 67621.856 | 92.89 | | ^3A2 | 3 | 0.3568489 | 9.71035 | 78319.275 | 29.95 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -124.0463567057 2 ^1A1 -124.0238708889 3 ^1A1 -123.9608680454 1 ^3A1 -124.0583654349 2 ^3A1 -124.0506283818 3 ^3A1 -124.0487497458 1 ^1B1 -124.1323210364 2 ^1B1 -123.9395578693 3 ^1B1 -123.9004387994 1 ^3B1 -124.2333077528 2 ^3B1 -123.9744895502 3 ^3B1 -123.9347777105 1 ^1B2 -124.1323210364 2 ^1B2 -123.9395578693 3 ^1B2 -123.9004387994 1 ^3B2 -124.2333077528 2 ^3B2 -123.9744895502 3 ^3B2 -123.9347777105 1 ^1A2 -124.0463576615 2 ^1A2 -124.0416865192 3 ^1A2 -123.9608667779 1 ^3A2 -124.0487685291 2 ^3A2 -124.0479645666 3 ^3A2 -123.9992235395 1 a.u. = 27.21138 eV. 1 a.u. = 219474.62934 cm-1. ******************************************************************************* ******************************************************************************* * * * * * END OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* CPU and wall time for CC : 1003.437 150.487 Date and time (Linux) : Wed Oct 9 15:41:28 2019 Host name : nazare063.cluster .-------------------------------------. | End of Coupled Cluster Section (CC) | `-------------------------------------' Total CPU time used in DALTON: 16 minutes 44 seconds Total wall time used in DALTON: 2 minutes 31 seconds Date and time (Linux) : Wed Oct 9 15:41:28 2019 Host name : nazare063.cluster