************************************************************************ *************** 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) : Thu Jan 16 08:09:55 2020 Host name : nazare094.cluster * Work memory size : 1280000000 = 9.537 gigabytes. * Directories for basis set searches: 1) /home/CEISAM/jacquemin-d/TITOU/HCl/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 5 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=1.0 Atoms=1 H 0.0000000 0.0000000000 0.000 Charge=17.0 Atoms=1 Cl 0.00000000 0.0000000000 2.500 ******************************************************************* *********** 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: 1.00000 Number of symmetry independent centers: 1 Number of basis sets to read; 2 Basis set file used for this atomic type with Z = 1 : "/home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis/cc-pVDZ" Atomic type no. 2 -------------------- Nuclear charge: 17.00000 Number of symmetry independent centers: 1 Number of basis sets to read; 2 Basis set file used for this atomic type with Z = 17 : "/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 ---------------------------- 17 : 0.00000000 0.00000000 0.07003322 Isotope 1 1 : 0.00000000 0.00000000 -2.42996678 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 --------------- H 1.007825 Cl 34.968853 Total mass: 35.976678 amu Natural abundance: 75.759 % 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 ---------------------------------------------------------------------- H 1 1.0000 7 5 [4s1p|2s1p] Cl 1 17.0000 42 19 [12s8p1d|4s3p1d] ---------------------------------------------------------------------- total: 2 18.0000 49 24 ---------------------------------------------------------------------- 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 H : 1 x 0.0000000000 2 y 0.0000000000 3 z -2.4299667829 Cl : 4 x 0.0000000000 5 y 0.0000000000 6 z 0.0700332171 Symmetry Coordinates -------------------- Number of coordinates in each symmetry: 2 2 2 0 Symmetry A1 ( 1) 1 H z 3 2 Cl z 6 Symmetry B1 ( 2) 3 H x 1 4 Cl x 4 Symmetry B2 ( 3) 5 H y 2 6 Cl y 5 Interatomic separations (in Angstrom): -------------------------------------- H Cl ------ ------ H : 0.000000 Cl : 1.322943 0.000000 Max interatomic separation is 1.3229 Angstrom ( 2.5000 Bohr) between atoms 2 and 1, "Cl " and "H ". Min HX interatomic separation is 1.3229 Angstrom ( 2.5000 Bohr) Bond distances (Angstrom): -------------------------- atom 1 atom 2 distance ------ ------ -------- bond distance: Cl H 1.322943 Principal moments of inertia (u*A**2) and principal axes -------------------------------------------------------- IA 0.000000 0.000000 0.000000 1.000000 IB 1.714462 0.000000 1.000000 0.000000 IC 1.714462 1.000000 0.000000 0.000000 Rotational constants -------------------- @ The molecule is linear. B = 294774.19 MHz ( 9.832609 cm-1) @ Nuclear repulsion energy : 6.800000000000 Hartree Symmetry Orbitals ----------------- Number of orbitals in each symmetry: 13 5 5 1 Symmetry A1 ( 1) 1 H s 1 2 H s 2 3 H pz 5 4 Cl s 6 5 Cl s 7 6 Cl s 8 7 Cl s 9 8 Cl pz 12 9 Cl pz 15 10 Cl pz 18 11 Cl dxx 19 12 Cl dyy 22 13 Cl dzz 24 Symmetry B1 ( 2) 14 H px 3 15 Cl px 10 16 Cl px 13 17 Cl px 16 18 Cl dxz 21 Symmetry B2 ( 3) 19 H py 4 20 Cl py 11 21 Cl py 14 22 Cl py 17 23 Cl dyz 23 Symmetry A2 ( 4) 24 Cl dxy 20 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 -1.23940209 -3.15024569 -10.50808854 Threshold for neglecting two-electron integrals: 1.00D-12 HERMIT - Number of two-electron integrals written: 10804 ( 23.9% ) HERMIT - Megabytes written: 0.131 Total CPU time used in HERMIT: 0.06 seconds Total wall time used in HERMIT: 0.03 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: 9 3 3 1 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 -104.884328 -10.687194 -8.072778 -2.478820 -0.693510 -0.286609 -0.222224 -0.131292 -0.019393 Huckel EWMO eigenvalues for symmetry : 2 -8.072200 -0.506400 -0.055556 Huckel EWMO eigenvalues for symmetry : 3 -8.072200 -0.506400 -0.055556 Huckel EWMO eigenvalues for symmetry : 4 -0.055556 ********************************************************************** *SIRIUS* a direct, restricted step, second order MCSCF program * ********************************************************************** Date and time (Linux) : Thu Jan 16 08:09:55 2020 Host name : nazare094.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 18 @ 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 24 | 13 5 5 1 @ Number of basis functions 24 | 13 5 5 1 ** Automatic occupation of RHF orbitals ** -- Initial occupation of symmetries is determined from extended Huckel guess. -- Initial occupation of symmetries is : @ Occupied SCF orbitals 9 | 5 2 2 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 18 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 -460.011711589 1.09D+00 -4.60D+02 5 2 2 0 Virial theorem: -V/T = 2.003504 @ MULPOP H 0.08; Cl -0.08; 1 Level shift: doubly occupied orbital energies shifted by -2.00D-01 ----------------------------------------------------------------------------- @ 2 -460.082888432 2.26D-01 -7.12D-02 5 2 2 0 Virial theorem: -V/T = 1.999796 @ MULPOP H 0.12; Cl -0.12; 2 Level shift: doubly occupied orbital energies shifted by -5.00D-02 ----------------------------------------------------------------------------- @ 3 -460.087948368 6.29D-02 -5.06D-03 5 2 2 0 Virial theorem: -V/T = 2.000470 @ MULPOP H 0.15; Cl -0.15; 3 Level shift: doubly occupied orbital energies shifted by -2.50D-02 ----------------------------------------------------------------------------- @ 4 -460.088448680 1.55D-02 -5.00D-04 5 2 2 0 Virial theorem: -V/T = 2.000277 @ MULPOP H 0.17; Cl -0.17; ----------------------------------------------------------------------------- @ 5 -460.088493057 2.61D-03 -4.44D-05 5 2 2 0 Virial theorem: -V/T = 2.000299 @ MULPOP H 0.18; Cl -0.18; ----------------------------------------------------------------------------- @ 6 -460.088494076 6.61D-04 -1.02D-06 5 2 2 0 Virial theorem: -V/T = 2.000300 @ MULPOP H 0.18; Cl -0.18; ----------------------------------------------------------------------------- @ 7 -460.088494122 9.06D-05 -4.59D-08 5 2 2 0 Virial theorem: -V/T = 2.000302 @ MULPOP H 0.18; Cl -0.18; ----------------------------------------------------------------------------- @ 8 -460.088494123 1.16D-05 -1.18D-09 5 2 2 0 Virial theorem: -V/T = 2.000302 @ MULPOP H 0.18; Cl -0.18; ----------------------------------------------------------------------------- @ 9 -460.088494123 9.96D-07 -1.64D-11 5 2 2 0 @ *** DIIS converged in 9 iterations ! @ Converged SCF energy, gradient: -460.088494122944 9.96D-07 - total time used in SIRFCK : 0.00 seconds *** SCF orbital energy analysis *** Number of electrons : 18 Orbital occupations : 5 2 2 0 Sym Hartree-Fock orbital energies 1 A1 -104.84933828 -10.57059276 -8.03929943 -1.10500543 -0.61087398 0.13569384 0.49794112 0.72166240 0.88149496 0.98193209 1.30193140 2.35024233 3.22119729 2 B1 -8.03573610 -0.47049349 0.75146910 0.88373231 1.68037194 3 B2 -8.03573610 -0.47049349 0.75146910 0.88373231 1.68037194 4 A2 0.98193209 E(LUMO) : 0.13569384 au (symmetry 1) - E(HOMO) : -0.47049349 au (symmetry 2) ------------------------------------------ gap : 0.60618734 au --- Writing SIRIFC interface file CPU and wall time for SCF : 0.025 0.007 .-----------------------------------. | --- Final results from SIRIUS --- | `-----------------------------------' @ Spin multiplicity: 1 @ Spatial symmetry: 1 ( irrep A1 in C2v ) @ Total charge of molecule: 0 @ Final HF energy: -460.088494122944 @ Nuclear repulsion: 6.800000000000 @ Electronic energy: -466.888494122944 @ Final gradient norm: 0.000000995794 Date and time (Linux) : Thu Jan 16 08:09:55 2020 Host name : nazare094.cluster INFO: Sorry, plot of MOs with Molden is only implemented for spherical GTOs File label for MO orbitals: 16Jan20 FOCKDIIS (Only coefficients > 0.0100 are printed.) Molecular orbitals for symmetry species 1 (A1 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 H :s 0.0000 0.0002 -0.0011 0.2869 0.6302 -0.3645 1.7651 2 H :s -0.0001 -0.0010 0.0010 -0.1251 -0.1968 -1.2742 -1.8327 3 H :pz 0.0000 0.0004 -0.0004 0.0275 0.0329 -0.0002 -0.0329 4 Cl :s 1.0000 0.0000 0.0000 -0.0002 0.0025 -0.0163 0.0111 5 Cl :s 0.0001 -1.0014 0.0048 -0.0050 0.0091 -0.0937 0.0640 6 Cl :s 0.0008 -0.0091 -0.0028 0.9267 -0.2660 0.1236 0.0716 7 Cl :s 0.0002 -0.0009 0.0007 -0.0225 -0.1355 0.8715 -0.0343 8 Cl :pz -0.0000 0.0054 1.0000 0.0058 0.0093 0.0076 -0.0241 9 Cl :pz 0.0001 0.0015 -0.0000 -0.0836 -0.7583 -0.4473 0.0306 10 Cl :pz -0.0001 -0.0013 -0.0010 0.0297 0.0847 -0.6126 0.3225 11 Cl :dxx -0.0003 0.0028 0.0005 -0.0023 -0.0112 -0.0049 -0.0832 12 Cl :dyy -0.0003 0.0028 0.0005 -0.0023 -0.0112 -0.0049 -0.0832 13 Cl :dzz -0.0003 0.0025 0.0003 0.0092 0.0373 -0.0445 0.2388 Orbital 8 9 10 11 12 13 1 H :s 0.0801 0.4441 -0.0000 1.4743 1.3373 -0.4013 2 H :s -0.1783 -1.6542 0.0000 -0.7401 -0.0457 0.5941 3 H :pz -0.1333 -0.2070 0.0000 -0.2436 1.4550 -0.2534 4 Cl :s 0.1044 -0.1729 0.0000 0.0644 0.0346 0.0023 5 Cl :s 0.6669 -1.1278 0.0000 0.4139 0.1933 -0.6157 6 Cl :s 1.6127 -2.6042 0.0000 0.8751 0.0951 -3.6608 7 Cl :s -2.2963 4.3586 0.0000 -1.5012 -1.2450 -0.4029 8 Cl :pz 0.1378 0.1211 -0.0000 -0.0767 0.1382 -0.0469 9 Cl :pz 1.3591 1.0962 -0.0000 -0.5158 1.1299 -0.3446 10 Cl :pz -1.6082 -1.8064 -0.0000 0.9705 -0.0158 0.3656 11 Cl :dxx 0.1317 -0.1530 -0.5000 0.3354 0.2816 1.0414 12 Cl :dyy 0.1317 -0.1530 0.5000 0.3354 0.2816 1.0414 13 Cl :dzz 0.1945 -0.2339 -0.0000 -0.4279 -0.5038 1.1455 Molecular orbitals for symmetry species 2 (B1 ) ------------------------------------------------ Orbital 1 2 3 4 5 1 H :px -0.0000 -0.0223 -0.0047 -0.3225 1.0189 2 Cl :px -0.9999 0.0011 -0.1919 -0.0022 0.0120 3 Cl :px 0.0026 -0.9692 -1.8157 0.0327 0.0065 4 Cl :px -0.0007 -0.0298 2.0680 0.0651 -0.2508 5 Cl :dxz 0.0002 0.0151 0.0057 0.8663 0.5760 Molecular orbitals for symmetry species 3 (B2 ) ------------------------------------------------ Orbital 1 2 3 4 5 1 H :py -0.0000 -0.0223 -0.0047 -0.3225 1.0189 2 Cl :py -0.9999 0.0011 -0.1919 -0.0022 0.0120 3 Cl :py 0.0026 -0.9692 -1.8157 0.0327 0.0065 4 Cl :py -0.0007 -0.0298 2.0680 0.0651 -0.2508 5 Cl :dyz 0.0002 0.0151 0.0057 0.8663 0.5760 Molecular orbitals for symmetry species 4 (A2 ) ------------------------------------------------ Orbital 1 1 Cl :dxy 1.0000 Total CPU time used in SIRIUS : 0.05 seconds Total wall time used in SIRIUS : 0.01 seconds Date and time (Linux) : Thu Jan 16 08:09:55 2020 Host name : nazare094.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 -104.8493 Freezing HF-orbital 2 of symmetry 1 and with orbital energy -10.5706 Freezing HF-orbital 3 of symmetry 1 and with orbital energy -8.0393 Freezing HF-orbital 14 of symmetry 2 and with orbital energy -8.0357 Freezing HF-orbital 19 of symmetry 3 and with orbital energy -8.0357 In total frozen-core per symmetry-class: 3 1 1 0 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 22 Number of t2 amplitudes : 529 Total number of amplitudes in ccsd : 551 Iter. 1: Coupled cluster MP2 energy : -460.2365896347970420 Iter. 1: Coupled cluster CC2 energy : -460.2365836774937975 Iter. 2: Coupled cluster CC2 energy : -460.2369919795459055 Iter. 3: Coupled cluster CC2 energy : -460.2370209551345397 Iter. 4: Coupled cluster CC2 energy : -460.2370205704060595 Iter. 5: Coupled cluster CC2 energy : -460.2370204221077188 Iter. 6: Coupled cluster CC2 energy : -460.2370204718143327 Iter. 7: Coupled cluster CC2 energy : -460.2370204727241685 CC2 energy converged to within 0.10D-07 is -460.237020472724 Final 2-norm of the CC vector function: 1.43286127D-06 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -460.0884941229 Total MP2 energy: -460.2365896348 Total CC2 energy: -460.2370204727 +--------------------------------------------+ ! 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: 551 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 9 Start vector guessed from diagonal ... selected element no. 10 Start vector guessed from diagonal ... selected element no.303 SYMMETRY CLASS NR. 1 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4781394363 13.0108359069 2 0.8051631308 21.9096033030 3 0.8378525815 22.7991285071 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -459.758881036432456 @@ 1 2 -459.431857341956686 @@ 1 3 -459.399167891203035 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.0108 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.6292 % Double Excitation Contribution : 2.3708 % ||T1||/||T2|| : 6.4172 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 9 | | 0.977367 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 1 | 10 1 | 46 | 0.043292 | | 1 1 1 1 | 1 1 2 2 | 9 9 | 45 | 0.054980 | | 1 1 1 1 | 3 1 2 2 | 11 9 | 64 | -0.046196 | | 2 1 2 1 | 2 1 1 1 | 18 1 | 154 | 0.038815 | | 3 1 3 1 | 2 1 1 1 | 21 1 | 211 | 0.038815 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9825 Printed all single excitations greater than 0.197615 Printed all double excitations greater than 0.030794 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 21.9096 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.4737 % Double Excitation Contribution : 2.5263 % ||T1||/||T2|| : 6.2115 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 2 | 10 | | 0.929796 | | 2 2 | 2 1 | 18 | | -0.222063 | | 3 3 | 2 1 | 21 | | -0.222063 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 2 2 1 | 10 2 | 47 | 0.043715 | | 1 1 1 1 | 2 1 2 2 | 10 9 | 54 | 0.057050 | | 1 1 1 1 | 6 1 2 2 | 14 9 | 100 | 0.037389 | | 2 1 2 1 | 2 2 1 1 | 18 2 | 155 | 0.038890 | | 3 1 3 1 | 2 2 1 1 | 21 2 | 212 | 0.038890 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9863 Printed all single excitations greater than 0.197458 Printed all double excitations greater than 0.031789 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 22.7991 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.0799 % Double Excitation Contribution : 7.9201 % ||T1||/||T2|| : 3.4097 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 1 | 1 | | -0.903319 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 1 | 9 1 | 37 | -0.076531 | | 1 1 1 1 | 1 1 2 2 | 9 9 | 45 | 0.072832 | | 1 1 1 1 | 2 1 2 2 | 10 9 | 54 | -0.077856 | | 2 1 2 1 | 2 1 1 2 | 18 9 | 162 | -0.061145 | | 3 1 3 1 | 2 1 1 2 | 21 9 | 219 | -0.061142 | | 1 1 2 2 | 5 1 1 1 | 11 7 | 315 | 0.066682 | | 4 1 3 2 | 1 1 1 1 | 15 7 | 365 | -0.066683 | | 1 4 3 2 | 1 1 1 1 | 8 7 | 408 | -0.066683 | | 1 1 3 3 | 5 1 1 1 | 12 8 | 447 | -0.066684 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9265 Printed all single excitations greater than 0.191916 Printed all double excitations greater than 0.056286 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 1080 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 9 Start vector guessed from diagonal ... selected element no. 10 Start vector guessed from diagonal ... selected element no. 20 SYMMETRY CLASS NR. 1 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3614307007 9.8350296627 2 0.6962878368 18.9469558470 3 0.7403078464 20.1448012426 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -459.875589772000694 @@ 1 2 -459.540732635954953 @@ 1 3 -459.496712626302497 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.8350 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.5350 % Double Excitation Contribution (+/-): 0.1243 % / 0.3407 % ||T1||/||T2|| : 14.6306 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 9 | | 0.961134 | | 1 1 | 2 2 | 10 | | -0.213961 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 1 | 9 1 | (-) 37 | -0.017142 | | 1 1 1 1 | 2 1 2 1 | 10 1 | (-) 46 | 0.020319 | | 2 1 2 1 | 2 1 1 1 | 18 1 | (-) 154 | 0.017342 | | 3 1 3 1 | 2 1 1 1 | 21 1 | (-) 211 | 0.017342 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9853 Printed all single excitations greater than 0.199534 Printed all double excitations greater than 0.013638 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.9470 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.5069 % Double Excitation Contribution (+/-): 0.1233 % / 0.3698 % ||T1||/||T2|| : 14.2062 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 9 | | 0.203978 | | 1 1 | 2 2 | 10 | | 0.952169 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 1 | 10 1 | (+) 46 | 0.014682 | | 1 1 1 1 | 1 2 2 1 | 9 2 | (-) 38 | -0.019113 | | 1 1 1 1 | 2 2 2 1 | 10 2 | (-) 47 | 0.016698 | | 1 1 1 1 | 3 2 2 2 | 11 10 | (-) 65 | -0.014206 | | 2 1 2 1 | 2 2 1 1 | 18 2 | (-) 155 | 0.017267 | | 3 1 3 1 | 2 2 1 1 | 21 2 | (-) 212 | 0.017267 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9746 Printed all single excitations greater than 0.199506 Printed all double excitations greater than 0.014044 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 20.1448 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4927 % Double Excitation Contribution (+/-): 0.0807 % / 0.4266 % ||T1||/||T2|| : 14.0048 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 1 | 1 | | -0.571739 | | 2 2 | 1 1 | 17 | | -0.523212 | | 3 3 | 1 1 | 20 | | -0.523178 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 1 | 9 1 | (-) 37 | -0.014649 | | 1 1 1 1 | 2 1 2 2 | 10 9 | (-) 54 | -0.020368 | | 2 1 2 1 | 2 1 1 2 | 18 9 | (-) 162 | -0.016813 | | 3 1 3 1 | 2 1 1 2 | 21 9 | (-) 219 | -0.016813 | | 1 1 2 2 | 5 1 1 1 | 11 7 | (-) 315 | 0.015618 | | 4 1 3 2 | 1 1 1 1 | 15 7 | (-) 365 | -0.015616 | | 1 4 3 2 | 1 1 1 1 | 8 7 | (-) 408 | 0.015624 | | 1 1 3 3 | 5 1 1 1 | 12 8 | (-) 447 | -0.015622 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9362 Printed all single excitations greater than 0.199492 Printed all double excitations greater than 0.014245 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 465 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 7 Start vector guessed from diagonal ... selected element no. 8 Start vector guessed from diagonal ... selected element no. 9 SYMMETRY CLASS NR. 2 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2918376159 7.9413054942 2 0.6287305050 17.1086273353 3 0.8237671935 22.4158456015 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -459.945182856788051 @@ 2 2 -459.608289967752626 @@ 2 3 -459.413253279239768 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.9413 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.2964 % Double Excitation Contribution : 2.7036 % ||T1||/||T2|| : 5.9990 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 | 7 | | 0.975006 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 2 2 2 | 6 10 | 141 | 0.077334 | | 2 1 1 1 | 2 3 1 2 | 2 11 | 152 | 0.035339 | | 1 1 2 1 | 7 1 1 2 | 13 9 | 133 | 0.042910 | | 1 1 2 1 | 2 2 1 2 | 8 10 | 143 | -0.033735 | | 1 1 2 1 | 8 2 1 2 | 14 10 | 149 | 0.039785 | | 1 1 2 1 | 5 7 1 2 | 11 15 | 221 | -0.033756 | | 1 3 2 3 | 3 2 1 1 | 9 21 | 309 | 0.033756 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9822 Printed all single excitations greater than 0.197278 Printed all double excitations greater than 0.032885 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.1086 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.0180 % Double Excitation Contribution : 2.9820 % ||T1||/||T2|| : 5.7039 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 2 1 | 8 | | 0.972440 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 2 2 2 | 6 10 | 141 | 0.038412 | | 2 1 1 1 | 3 3 2 2 | 6 11 | 156 | -0.043848 | | 2 1 1 1 | 3 4 2 2 | 6 12 | 171 | 0.048035 | | 1 1 2 1 | 7 3 1 2 | 13 11 | 163 | 0.069531 | | 1 1 2 1 | 8 3 1 2 | 14 11 | 164 | -0.044362 | | 1 1 2 1 | 3 4 1 2 | 9 12 | 174 | 0.035672 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9795 Printed all single excitations greater than 0.196995 Printed all double excitations greater than 0.034537 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 22.4158 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8695 % Double Excitation Contribution : 2.1305 % ||T1||/||T2|| : 6.7777 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 3 1 | 9 | | 0.984558 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 2 2 2 | 6 10 | 141 | -0.030792 | | 2 1 1 1 | 3 5 2 2 | 6 13 | 186 | 0.029646 | | 2 1 1 1 | 2 6 1 2 | 2 14 | 197 | 0.030683 | | 1 1 2 1 | 6 4 1 2 | 12 12 | 177 | 0.030691 | | 1 1 2 1 | 7 5 1 2 | 13 13 | 193 | 0.032403 | | 1 1 2 1 | 8 5 1 2 | 14 13 | 194 | 0.035676 | | 1 1 2 1 | 7 7 1 2 | 13 15 | 223 | -0.033034 | | 1 3 2 3 | 5 2 1 1 | 11 21 | 311 | 0.033034 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9887 Printed all single excitations greater than 0.197858 Printed all double excitations greater than 0.029192 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 915 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 7 Start vector guessed from diagonal ... selected element no. 8 Start vector guessed from diagonal ... selected element no. 9 SYMMETRY CLASS NR. 2 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2666859285 7.2568932648 2 0.6026120221 16.3979072623 3 0.7935311281 21.5930804080 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -459.970334544188859 @@ 2 2 -459.634408450647356 @@ 2 3 -459.443489344670581 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.2569 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2791 % Double Excitation Contribution (+/-): 0.1699 % / 0.5510 % ||T1||/||T2|| : 11.7350 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 | 7 | | 0.977111 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 2 2 2 | 6 10 | (-) 141 | -0.033584 | | 1 1 2 1 | 8 2 1 2 | 14 10 | (-) 149 | -0.023315 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9780 Printed all single excitations greater than 0.199278 Printed all double excitations greater than 0.016982 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.3979 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1232 % Double Excitation Contribution (+/-): 0.2430 % / 0.6338 % ||T1||/||T2|| : 10.6327 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 2 1 | 8 | | 0.975342 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 2 2 2 | 6 10 | (-) 141 | -0.020877 | | 2 1 1 1 | 3 4 2 2 | 6 12 | (-) 171 | -0.019452 | | 1 1 2 1 | 7 3 1 2 | 13 11 | (+) 163 | 0.031532 | | 1 1 2 1 | 7 3 1 2 | 13 11 | (-) 163 | -0.032408 | | 1 1 2 1 | 8 3 1 2 | 14 11 | (-) 164 | 0.023087 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9771 Printed all single excitations greater than 0.199121 Printed all double excitations greater than 0.018727 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 21.5931 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4374 % Double Excitation Contribution (+/-): 0.1356 % / 0.4271 % ||T1||/||T2|| : 13.2943 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 3 1 | 9 | | 0.978918 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 2 2 2 | 6 10 | (-) 141 | 0.017584 | | 1 1 2 1 | 7 7 1 2 | 13 15 | (-) 223 | -0.015769 | | 1 3 2 3 | 5 2 1 1 | 11 21 | (-) 311 | 0.015769 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9793 Printed all single excitations greater than 0.199437 Printed all double excitations greater than 0.015002 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 465 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 8 Start vector guessed from diagonal ... selected element no. 9 Start vector guessed from diagonal ... selected element no. 10 SYMMETRY CLASS NR. 3 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2918376159 7.9413054942 2 0.6287305050 17.1086273353 3 0.8237671935 22.4158456015 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -459.945182856788051 @@ 3 2 -459.608289967752626 @@ 3 3 -459.413253279239768 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.9413 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.2964 % Double Excitation Contribution : 2.7036 % ||T1||/||T2|| : 5.9990 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 | 8 | | 0.975006 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 3 2 2 | 5 11 | 155 | 0.042910 | | 3 1 1 1 | 3 4 2 2 | 6 12 | 171 | 0.035339 | | 1 1 3 1 | 6 1 1 2 | 13 9 | 133 | 0.033756 | | 1 1 3 1 | 6 3 1 2 | 13 11 | 163 | 0.077334 | | 1 1 3 1 | 8 3 1 2 | 15 11 | 165 | -0.033735 | | 1 1 3 1 | 2 4 1 2 | 9 12 | 174 | 0.039785 | | 3 2 1 2 | 3 1 1 1 | 3 17 | 243 | 0.033756 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9822 Printed all single excitations greater than 0.197278 Printed all double excitations greater than 0.032885 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.1086 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.0180 % Double Excitation Contribution : 2.9820 % ||T1||/||T2|| : 5.7039 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 2 1 | 9 | | 0.972440 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 5 2 2 | 5 13 | 185 | 0.069531 | | 3 1 1 1 | 3 5 2 2 | 6 13 | 186 | -0.044362 | | 3 1 1 1 | 1 6 1 2 | 1 14 | 196 | 0.048035 | | 1 1 3 1 | 6 3 1 2 | 13 11 | 163 | 0.038412 | | 1 1 3 1 | 6 4 1 2 | 13 12 | 178 | -0.043848 | | 1 1 3 1 | 6 5 1 2 | 13 13 | 193 | 0.035672 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9795 Printed all single excitations greater than 0.196995 Printed all double excitations greater than 0.034537 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 22.4158 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8695 % Double Excitation Contribution : 2.1305 % ||T1||/||T2|| : 6.7777 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 3 1 | 10 | | 0.984558 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 6 2 2 | 4 14 | 199 | 0.030691 | | 3 1 1 1 | 3 7 2 2 | 6 15 | 216 | 0.030683 | | 1 1 3 1 | 8 1 1 2 | 15 9 | 135 | 0.033034 | | 1 1 3 1 | 6 3 1 2 | 13 11 | 163 | -0.030792 | | 1 1 3 1 | 6 6 1 2 | 13 14 | 208 | 0.029646 | | 1 1 3 1 | 1 7 1 2 | 8 15 | 218 | 0.032403 | | 1 1 3 1 | 2 7 1 2 | 9 15 | 219 | 0.035676 | | 3 2 1 2 | 2 1 2 1 | 5 17 | 245 | 0.033034 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9887 Printed all single excitations greater than 0.197858 Printed all double excitations greater than 0.029192 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 915 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 8 Start vector guessed from diagonal ... selected element no. 9 Start vector guessed from diagonal ... selected element no. 10 SYMMETRY CLASS NR. 3 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2666859285 7.2568932648 2 0.6026120221 16.3979072623 3 0.7935311281 21.5930804080 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -459.970334544188859 @@ 3 2 -459.634408450647356 @@ 3 3 -459.443489344670581 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.2569 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2791 % Double Excitation Contribution (+/-): 0.1699 % / 0.5510 % ||T1||/||T2|| : 11.7350 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 | 8 | | 0.977111 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 6 3 1 2 | 13 11 | (-) 163 | -0.033584 | | 1 1 3 1 | 2 4 1 2 | 9 12 | (-) 174 | -0.023315 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9780 Printed all single excitations greater than 0.199278 Printed all double excitations greater than 0.016982 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.3979 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1232 % Double Excitation Contribution (+/-): 0.2430 % / 0.6338 % ||T1||/||T2|| : 10.6327 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 2 1 | 9 | | 0.975342 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 5 2 2 | 5 13 | (+) 185 | 0.031532 | | 3 1 1 1 | 2 5 2 2 | 5 13 | (-) 185 | -0.032408 | | 3 1 1 1 | 3 5 2 2 | 6 13 | (-) 186 | 0.023087 | | 3 1 1 1 | 1 6 1 2 | 1 14 | (-) 196 | -0.019452 | | 1 1 3 1 | 6 3 1 2 | 13 11 | (-) 163 | -0.020877 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9771 Printed all single excitations greater than 0.199121 Printed all double excitations greater than 0.018727 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 21.5931 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4374 % Double Excitation Contribution (+/-): 0.1356 % / 0.4271 % ||T1||/||T2|| : 13.2943 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 3 1 | 10 | | 0.978918 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 8 1 1 2 | 15 9 | (-) 135 | 0.015769 | | 1 1 3 1 | 6 3 1 2 | 13 11 | (-) 163 | 0.017584 | | 3 2 1 2 | 2 1 2 1 | 5 17 | (-) 245 | 0.015769 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9793 Printed all single excitations greater than 0.199437 Printed all double excitations greater than 0.015002 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 409 Converging for 3 roots. Start vector guessed from diagonal ... selected element no.120 Start vector guessed from diagonal ... selected element no. 3 Start vector guessed from diagonal ... selected element no. 6 SYMMETRY CLASS NR. 4 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.8551982847 23.2711291007 2 0.8562159202 23.2988203714 3 0.9270713185 25.2268938381 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -459.381822188023875 @@ 4 2 -459.380804552520203 @@ 4 3 -459.309949154210813 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 23.2711 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5294 % Double Excitation Contribution : 1.4706 % ||T1||/||T2|| : 8.1852 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 | 6 | | -0.701400 | | 3 2 | 1 1 | 3 | | 0.701400 | +-----------------------------------------------------------------------------+ | 1 2 3 1 | 4 1 1 1 | 11 1 | 11 | -0.029788 | | 1 2 3 1 | 8 1 1 1 | 15 1 | 15 | 0.029788 | | 3 1 1 2 | 1 1 1 1 | 1 7 | 91 | -0.029788 | | 3 1 1 2 | 1 6 1 1 | 1 12 | 166 | -0.029788 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9937 Printed all single excitations greater than 0.198524 Printed all double excitations greater than 0.024254 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 23.2988 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5066 % Double Excitation Contribution : 1.4934 % ||T1||/||T2|| : 8.1216 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 | 6 | | 0.701372 | | 3 2 | 1 1 | 3 | | 0.701372 | +-----------------------------------------------------------------------------+ | 1 2 3 1 | 4 1 1 1 | 11 1 | 11 | -0.029788 | | 3 1 1 2 | 1 6 1 1 | 1 12 | 166 | 0.029788 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9928 Printed all single excitations greater than 0.198501 Printed all double excitations greater than 0.024441 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 25.2269 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4485 % Double Excitation Contribution : 1.5515 % ||T1||/||T2|| : 7.9657 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 | 7 | | -0.700763 | | 3 2 | 2 1 | 4 | | 0.700763 | +-----------------------------------------------------------------------------+ | 1 2 3 1 | 4 2 1 1 | 11 2 | 26 | -0.031412 | | 1 2 3 1 | 8 2 1 1 | 15 2 | 30 | 0.031412 | | 3 1 1 2 | 2 1 1 1 | 2 7 | 92 | -0.031412 | | 3 1 1 2 | 2 6 1 1 | 2 12 | 167 | -0.031412 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9930 Printed all single excitations greater than 0.198442 Printed all double excitations greater than 0.024912 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 810 Converging for 3 roots. Start vector guessed from diagonal ... selected element no.521 Start vector guessed from diagonal ... selected element no. 3 Start vector guessed from diagonal ... selected element no. 6 SYMMETRY CLASS NR. 4 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.8166475021 22.2221089446 2 0.8582073249 23.3530092492 3 0.8895064808 24.2047026076 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -459.420372970593746 @@ 4 2 -459.378813147840674 @@ 4 3 -459.347513991877463 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 22.2221 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.6276 % Double Excitation Contribution (+/-): 0.0902 % / 0.2822 % ||T1||/||T2|| : 16.3553 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 | 6 | | 0.703942 | | 3 2 | 1 1 | 3 | | 0.703942 | +-----------------------------------------------------------------------------+ | 1 2 3 1 | 8 1 1 1 | 15 1 | (-) 15 | -0.013874 | | 3 1 1 2 | 1 1 1 1 | 1 7 | (-) 91 | 0.013874 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9957 Printed all single excitations greater than 0.199627 Printed all double excitations greater than 0.012206 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 23.3530 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.5631 % Double Excitation Contribution (+/-): 0.0850 % / 0.3519 % ||T1||/||T2|| : 15.0954 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 | 6 | | 0.705047 | | 3 2 | 1 1 | 3 | | -0.705047 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.010126 | | 3 2 1 1 | 1 1 2 1 | 4 1 | (-) 4 | -0.003738 | | 3 2 1 1 | 2 1 2 1 | 5 1 | (-) 5 | 0.010153 | | 3 2 1 1 | 1 2 2 1 | 4 2 | (-) 19 | 0.004635 | | 3 2 1 1 | 1 1 1 2 | 1 4 | (-) 46 | -0.003738 | | 3 2 1 1 | 2 1 1 2 | 2 4 | (+) 47 | 0.005537 | | 3 2 1 1 | 2 1 1 2 | 2 4 | (-) 47 | 0.004635 | | 3 2 1 1 | 1 1 2 2 | 4 4 | (-) 49 | 0.003036 | | 3 2 1 1 | 2 1 2 2 | 5 4 | (-) 50 | -0.003179 | | 3 2 1 1 | 1 2 1 2 | 1 5 | (+) 61 | 0.005537 | | 3 2 1 1 | 1 2 1 2 | 1 5 | (-) 61 | 0.010153 | | 3 2 1 1 | 1 2 2 2 | 4 5 | (-) 64 | -0.003179 | | 4 2 2 1 | 1 1 1 1 | 7 1 | (-) 7 | 0.006569 | | 4 2 2 1 | 1 2 1 2 | 7 5 | (-) 67 | 0.004918 | | 1 2 3 1 | 1 1 1 1 | 8 1 | (-) 8 | -0.007528 | | 1 2 3 1 | 4 1 1 1 | 11 1 | (-) 11 | -0.008838 | | 1 2 3 1 | 5 1 1 1 | 12 1 | (-) 12 | 0.005729 | | 1 2 3 1 | 8 1 1 1 | 15 1 | (+) 15 | -0.006065 | | 1 2 3 1 | 8 1 1 1 | 15 1 | (-) 15 | 0.008838 | | 1 2 3 1 | 4 1 1 2 | 11 4 | (-) 56 | 0.002975 | | 1 2 3 1 | 5 1 1 2 | 12 4 | (-) 57 | -0.003061 | | 1 2 3 1 | 8 1 1 2 | 15 4 | (-) 60 | -0.002975 | | 1 2 3 1 | 2 2 1 2 | 9 5 | (-) 69 | 0.006290 | | 1 2 3 1 | 3 2 1 2 | 10 5 | (-) 70 | -0.005574 | | 1 2 3 1 | 4 2 1 2 | 11 5 | (-) 71 | 0.002957 | | 1 2 3 1 | 8 2 1 2 | 15 5 | (-) 75 | -0.002957 | | 3 1 1 2 | 1 1 1 1 | 1 7 | (+) 91 | 0.006065 | | 3 1 1 2 | 1 1 1 1 | 1 7 | (-) 91 | 0.008838 | | 3 1 1 2 | 1 1 2 1 | 4 7 | (-) 94 | -0.002975 | | 3 1 1 2 | 2 1 2 1 | 5 7 | (-) 95 | -0.002957 | | 3 1 1 2 | 1 2 1 1 | 1 8 | (-) 106 | 0.006569 | | 3 1 1 2 | 2 2 2 1 | 5 8 | (-) 110 | 0.004918 | | 3 1 1 2 | 1 3 1 1 | 1 9 | (-) 121 | -0.007528 | | 3 1 1 2 | 2 4 2 1 | 5 10 | (-) 140 | 0.006290 | | 3 1 1 2 | 2 5 2 1 | 5 11 | (-) 155 | -0.005574 | | 3 1 1 2 | 1 6 1 1 | 1 12 | (-) 166 | 0.008838 | | 3 1 1 2 | 1 6 2 1 | 4 12 | (-) 169 | -0.002975 | | 3 1 1 2 | 2 6 2 1 | 5 12 | (-) 170 | -0.002957 | | 3 1 1 2 | 1 7 1 1 | 1 13 | (-) 181 | 0.005729 | | 3 1 1 2 | 1 7 2 1 | 4 13 | (-) 184 | -0.003061 | | 4 1 2 2 | 1 1 1 1 | 7 7 | (-) 97 | 0.003113 | | 4 1 2 2 | 1 2 1 1 | 7 8 | (-) 112 | 0.010621 | | 4 1 2 2 | 1 3 1 1 | 7 9 | (+) 127 | -0.007537 | | 4 1 2 2 | 1 3 1 1 | 7 9 | (-) 127 | -0.005782 | | 4 1 2 2 | 1 4 1 1 | 7 10 | (+) 142 | -0.003075 | | 4 1 2 2 | 1 5 1 1 | 7 11 | (+) 157 | 0.007293 | | 4 1 2 2 | 1 5 1 1 | 7 11 | (-) 157 | -0.003469 | | 4 1 2 2 | 1 6 1 1 | 7 12 | (-) 172 | 0.003113 | | 4 1 2 2 | 1 7 1 1 | 7 13 | (-) 187 | 0.003779 | | 1 1 3 2 | 2 1 1 1 | 9 7 | (-) 99 | 0.005537 | | 1 1 3 2 | 3 1 1 1 | 10 7 | (-) 100 | -0.005605 | | 1 1 3 2 | 4 1 1 1 | 11 7 | (-) 101 | 0.006243 | | 1 1 3 2 | 8 1 1 1 | 15 7 | (-) 105 | -0.011424 | | 1 1 3 2 | 1 2 1 1 | 8 8 | (-) 113 | -0.005782 | | 1 1 3 2 | 3 2 1 1 | 10 8 | (-) 115 | -0.003469 | | 1 1 3 2 | 4 2 1 1 | 11 8 | (-) 116 | -0.003113 | | 1 1 3 2 | 5 2 1 1 | 12 8 | (-) 117 | 0.003779 | | 1 1 3 2 | 8 2 1 1 | 15 8 | (-) 120 | 0.003113 | | 1 1 3 2 | 1 3 1 1 | 8 9 | (-) 128 | -0.003078 | | 1 1 3 2 | 2 3 1 1 | 9 9 | (-) 129 | -0.004114 | | 1 1 3 2 | 3 3 1 1 | 10 9 | (-) 130 | 0.007260 | | 1 1 3 2 | 5 3 1 1 | 12 9 | (-) 132 | -0.004513 | | 1 1 3 2 | 1 4 1 1 | 8 10 | (+) 143 | 0.004404 | | 1 1 3 2 | 1 4 1 1 | 8 10 | (-) 143 | -0.004114 | | 1 1 3 2 | 3 4 1 1 | 10 10 | (-) 145 | 0.003618 | | 1 1 3 2 | 4 4 1 1 | 11 10 | (-) 146 | -0.005537 | | 1 1 3 2 | 8 4 1 1 | 15 10 | (-) 150 | 0.005537 | | 1 1 3 2 | 1 5 1 1 | 8 11 | (+) 158 | -0.005669 | | 1 1 3 2 | 1 5 1 1 | 8 11 | (-) 158 | 0.007260 | | 1 1 3 2 | 2 5 1 1 | 9 11 | (-) 159 | 0.003618 | | 1 1 3 2 | 3 5 1 1 | 10 11 | (-) 160 | -0.003078 | | 1 1 3 2 | 4 5 1 1 | 11 11 | (-) 161 | 0.005605 | | 1 1 3 2 | 8 5 1 1 | 15 11 | (-) 165 | -0.005605 | | 1 1 3 2 | 2 6 1 1 | 9 12 | (-) 174 | 0.005537 | | 1 1 3 2 | 3 6 1 1 | 10 12 | (-) 175 | -0.005605 | | 1 1 3 2 | 4 6 1 1 | 11 12 | (-) 176 | 0.011424 | | 1 1 3 2 | 8 6 1 1 | 15 12 | (-) 180 | -0.006243 | | 1 1 3 2 | 1 7 1 1 | 8 13 | (+) 188 | 0.004007 | | 1 1 3 2 | 1 7 1 1 | 8 13 | (-) 188 | -0.004513 | | 1 1 3 2 | 2 7 1 1 | 9 13 | (+) 189 | 0.004198 | | 1 1 3 2 | 3 7 1 1 | 10 13 | (+) 190 | -0.004254 | | 1 1 3 2 | 5 7 1 1 | 12 13 | (-) 192 | 0.003661 | | 4 1 1 1 | 1 3 1 1 | 1 3 | (-) 242 | 0.008927 | | 4 1 1 1 | 1 6 2 1 | 2 6 | (-) 267 | 0.003661 | | 4 1 1 1 | 1 7 1 1 | 1 7 | (+) 274 | -0.006065 | | 4 1 1 1 | 1 7 1 1 | 1 7 | (-) 274 | -0.008927 | | 4 1 1 1 | 1 8 1 1 | 1 8 | (-) 282 | 0.003661 | | 4 1 1 1 | 1 5 1 2 | 1 13 | (-) 322 | 0.002867 | | 4 1 1 1 | 1 5 2 2 | 2 13 | (+) 323 | 0.003731 | | 4 1 1 1 | 1 5 2 2 | 2 13 | (-) 323 | -0.003282 | | 4 1 1 1 | 1 7 1 2 | 1 15 | (+) 338 | 0.003083 | | 4 1 1 1 | 1 7 2 2 | 2 15 | (+) 339 | -0.004741 | | 4 1 1 1 | 1 8 1 2 | 1 16 | (+) 346 | -0.004215 | | 4 1 1 1 | 1 8 1 2 | 1 16 | (-) 346 | 0.004121 | | 3 1 2 1 | 2 3 1 1 | 4 3 | (-) 245 | -0.008927 | | 3 1 2 1 | 3 6 1 1 | 5 6 | (-) 270 | 0.003504 | | 3 1 2 1 | 3 7 1 1 | 5 7 | (-) 278 | 0.004091 | | 3 1 2 1 | 3 8 1 1 | 5 8 | (-) 286 | 0.010718 | | 3 1 2 1 | 1 1 1 2 | 3 9 | (-) 292 | -0.002739 | | 3 1 2 1 | 1 2 1 2 | 3 10 | (+) 300 | -0.004366 | | 3 1 2 1 | 3 2 1 2 | 5 10 | (+) 302 | -0.004135 | | 3 1 2 1 | 3 6 1 2 | 5 14 | (-) 334 | -0.003975 | | 3 1 2 1 | 1 7 1 2 | 3 15 | (+) 340 | -0.006065 | | 3 1 2 1 | 1 7 1 2 | 3 15 | (-) 340 | -0.008927 | | 3 1 2 1 | 1 8 1 2 | 3 16 | (-) 348 | 0.003661 | | 2 1 3 1 | 2 5 1 1 | 7 5 | (-) 264 | -0.003661 | | 2 1 3 1 | 1 6 1 1 | 6 6 | (+) 271 | -0.004313 | | 2 1 3 1 | 2 6 1 1 | 7 6 | (+) 272 | -0.003083 | | 2 1 3 1 | 3 6 1 1 | 8 6 | (+) 273 | 0.004741 | | 2 1 3 1 | 2 7 1 1 | 7 7 | (+) 280 | 0.004215 | | 2 1 3 1 | 2 7 1 1 | 7 7 | (-) 280 | -0.004121 | | 2 1 3 1 | 3 8 1 1 | 8 8 | (-) 289 | 0.002749 | | 2 1 3 1 | 1 2 1 2 | 6 10 | (+) 303 | 0.004033 | | 2 1 3 1 | 3 2 1 2 | 8 10 | (+) 305 | -0.004381 | | 2 1 3 1 | 2 3 1 2 | 7 11 | (-) 312 | -0.005058 | | 2 1 3 1 | 2 6 1 2 | 7 14 | (-) 336 | -0.003504 | | 2 1 3 1 | 3 6 1 2 | 8 14 | (+) 337 | 0.004313 | | 2 1 3 1 | 2 7 1 2 | 7 15 | (-) 344 | -0.004091 | | 2 1 3 1 | 2 8 1 2 | 7 16 | (-) 352 | -0.002749 | | 4 2 1 2 | 1 1 2 1 | 2 17 | (-) 355 | -0.010718 | | 4 2 1 2 | 1 3 2 1 | 2 19 | (+) 371 | 0.004381 | | 3 2 2 2 | 3 1 1 1 | 5 17 | (-) 358 | 0.002739 | | 3 2 2 2 | 3 2 1 1 | 5 18 | (+) 366 | 0.004366 | | 2 2 3 2 | 2 2 1 1 | 7 18 | (+) 368 | 0.004135 | | 2 2 3 2 | 3 2 1 1 | 8 18 | (+) 369 | -0.004033 | | 2 2 3 2 | 1 3 1 1 | 6 19 | (-) 375 | 0.005058 | | 3 3 2 3 | 1 2 1 1 | 3 21 | (-) 388 | -0.002867 | | 3 3 2 3 | 2 2 1 1 | 4 21 | (+) 389 | -0.003731 | | 3 3 2 3 | 2 2 1 1 | 4 21 | (-) 389 | 0.003282 | | 3 3 2 3 | 2 3 1 1 | 4 22 | (-) 397 | 0.003975 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9991 Printed all single excitations greater than 0.199563 Printed all double excitations greater than 0.002644 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 24.2047 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.6341 % Double Excitation Contribution (+/-): 0.0844 % / 0.2815 % ||T1||/||T2|| : 16.5006 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 | 7 | | 0.701411 | | 3 2 | 2 1 | 4 | | 0.701411 | +-----------------------------------------------------------------------------+ | 1 2 3 1 | 8 2 1 1 | 15 2 | (-) 30 | -0.014940 | | 3 1 1 2 | 2 1 1 1 | 2 7 | (-) 92 | 0.014940 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9922 Printed all single excitations greater than 0.199634 Printed all double excitations greater than 0.012099 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 22 Number of t2 amplitudes : 529 Total number of amplitudes in ccsd : 551 Iter. 1: Coupled cluster RSTAR energy : -460.2370204727241685 Iter. 1: Coupled cluster CCSD energy : -460.2498724572123479 Iter. 2: Coupled cluster CCSD energy : -460.2528968850617730 Iter. 3: Coupled cluster CCSD energy : -460.2530745980856750 Iter. 4: Coupled cluster CCSD energy : -460.2530781042472654 Iter. 5: Coupled cluster CCSD energy : -460.2530716925502361 Iter. 6: Coupled cluster CCSD energy : -460.2530722860449828 Iter. 7: Coupled cluster CCSD energy : -460.2530722821218205 CCSD energy converged to within 0.10D-07 is -460.253072282122 Final 2-norm of the CC vector function: 3.42781872D-06 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -460.0884941229 Total RSTAR energy: -460.2370204727 Total CCSD energy: -460.2530722821 +--------------------------------------------+ ! 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: 551 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 0.4744352600 12.9100401423 2 0.7526609193 20.4809454543 3 0.7990874655 21.7442760402 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -459.778637022132330 @@ 1 2 -459.500411362842840 @@ 1 3 -459.453984816652849 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.9100 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.1564 % Double Excitation Contribution : 3.8436 % ||T1||/||T2|| : 5.0017 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 9 | | 0.968732 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 1 | 10 1 | 46 | 0.051865 | | 1 1 1 1 | 1 1 2 2 | 9 9 | 45 | 0.081878 | | 1 1 1 1 | 3 1 2 2 | 11 9 | 64 | -0.061248 | | 2 1 2 1 | 2 1 1 1 | 18 1 | 154 | 0.043534 | | 3 1 3 1 | 2 1 1 1 | 21 1 | 211 | 0.043534 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9774 Printed all single excitations greater than 0.196119 Printed all double excitations greater than 0.039210 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 20.4809 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 68.5693 % Double Excitation Contribution : 31.4307 % ||T1||/||T2|| : 1.4770 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 1 | 1 | | -0.772290 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 2 | 9 9 | 45 | 0.147400 | | 1 1 1 1 | 2 1 2 2 | 10 9 | 54 | -0.175545 | | 1 1 2 2 | 1 1 1 1 | 7 7 | 281 | -0.228854 | | 1 1 2 2 | 2 1 1 1 | 8 7 | 288 | 0.153239 | | 1 1 3 3 | 1 1 1 1 | 8 8 | 409 | -0.228858 | | 1 1 3 3 | 2 1 1 1 | 9 8 | 417 | 0.153241 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.8948 Printed all single excitations greater than 0.165613 Printed all double excitations greater than 0.112126 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 21.7443 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.2295 % Double Excitation Contribution : 4.7705 % ||T1||/||T2|| : 4.4679 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 2 | 10 | | 0.919755 | | 2 2 | 2 1 | 18 | | -0.201314 | | 3 3 | 2 1 | 21 | | -0.201313 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 2 2 1 | 10 2 | 47 | 0.051719 | | 1 1 1 1 | 1 1 2 2 | 9 9 | 45 | 0.045168 | | 1 1 1 1 | 2 1 2 2 | 10 9 | 54 | 0.058519 | | 1 1 1 1 | 6 1 2 2 | 14 9 | 100 | 0.059596 | | 2 1 2 1 | 2 2 1 1 | 18 2 | 155 | 0.046244 | | 3 1 3 1 | 2 2 1 1 | 21 2 | 212 | 0.046244 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9711 Printed all single excitations greater than 0.195171 Printed all double excitations greater than 0.043683 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 1080 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 0.3601651898 9.8005933593 2 0.6931938696 18.8627647188 3 0.7252651038 19.7354673943 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -459.892907092298515 @@ 1 2 -459.559878412480941 @@ 1 3 -459.527807178296143 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.8006 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3279 % Double Excitation Contribution (+/-): 0.1282 % / 0.5439 % ||T1||/||T2|| : 12.1572 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 9 | | 0.960156 | | 1 1 | 2 2 | 10 | | -0.215623 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 1 | 9 1 | (-) 37 | -0.020695 | | 1 1 1 1 | 2 1 2 1 | 10 1 | (-) 46 | 0.026239 | | 2 1 2 1 | 2 1 1 1 | 18 1 | (-) 154 | 0.020658 | | 3 1 3 1 | 2 1 1 1 | 21 1 | (-) 211 | 0.020658 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9851 Printed all single excitations greater than 0.199327 Printed all double excitations greater than 0.016396 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.8628 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2034 % Double Excitation Contribution (+/-): 0.1258 % / 0.6708 % ||T1||/||T2|| : 11.1593 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 9 | | 0.204710 | | 1 1 | 2 2 | 10 | | 0.941753 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 2 2 1 | 9 2 | (-) 38 | -0.027542 | | 1 1 1 1 | 2 2 2 1 | 10 2 | (-) 47 | 0.021429 | | 2 1 2 1 | 2 2 1 1 | 18 2 | (-) 155 | 0.020968 | | 3 1 3 1 | 2 2 1 1 | 21 2 | (-) 212 | 0.020968 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9648 Printed all single excitations greater than 0.199202 Printed all double excitations greater than 0.017851 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.7355 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9997 % Double Excitation Contribution (+/-): 0.1164 % / 1.8839 % ||T1||/||T2|| : 6.9995 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 1 | 1 | | -0.729150 | | 2 2 | 1 1 | 17 | | -0.388241 | | 3 3 | 1 1 | 20 | | -0.388238 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 1 | 9 1 | (-) 37 | -0.031198 | | 1 1 1 1 | 2 1 2 2 | 10 9 | (-) 54 | -0.044746 | | 2 1 2 1 | 2 1 1 2 | 18 9 | (-) 162 | -0.035563 | | 3 1 3 1 | 2 1 1 2 | 21 9 | (-) 219 | -0.035563 | | 1 2 2 1 | 1 2 1 2 | 7 5 | (-) 279 | 0.030189 | | 1 1 2 2 | 5 1 1 1 | 11 7 | (-) 315 | 0.039122 | | 4 1 3 2 | 1 1 1 1 | 15 7 | (-) 365 | -0.039122 | | 1 3 3 1 | 1 2 1 2 | 8 5 | (-) 406 | 0.030189 | | 1 4 3 2 | 1 1 1 1 | 8 7 | (-) 408 | 0.039122 | | 1 1 3 3 | 5 1 1 1 | 12 8 | (-) 447 | -0.039122 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9201 Printed all single excitations greater than 0.197990 Printed all double excitations greater than 0.028286 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 465 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 0.2868184687 7.8047275503 2 0.6219213129 16.9233397929 3 0.8113006114 22.0766126476 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -459.966253813420337 @@ 2 2 -459.631150969250371 @@ 2 3 -459.441771670683352 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.8047 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.3115 % Double Excitation Contribution : 4.6885 % ||T1||/||T2|| : 4.5087 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 | 7 | | 0.964016 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 2 2 2 | 6 10 | 141 | 0.117946 | | 1 1 2 1 | 7 1 1 2 | 13 9 | 133 | 0.066700 | | 1 1 2 1 | 8 2 1 2 | 14 10 | 149 | 0.044429 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9745 Printed all single excitations greater than 0.195255 Printed all double excitations greater than 0.043306 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.9233 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.1791 % Double Excitation Contribution : 4.8209 % ||T1||/||T2|| : 4.4433 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 2 1 | 8 | | 0.961995 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 3 2 2 | 5 11 | 155 | 0.044257 | | 2 1 1 1 | 3 3 2 2 | 6 11 | 156 | -0.059796 | | 2 1 1 1 | 3 4 2 2 | 6 12 | 171 | 0.055630 | | 1 1 2 1 | 7 3 1 2 | 13 11 | 163 | 0.095668 | | 1 1 2 1 | 8 3 1 2 | 14 11 | 164 | -0.064450 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9733 Printed all single excitations greater than 0.195120 Printed all double excitations greater than 0.043913 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 22.0766 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.5985 % Double Excitation Contribution : 10.4015 % ||T1||/||T2|| : 2.9350 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 3 1 | 9 | | 0.938044 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 2 2 2 | 6 10 | 141 | -0.234387 | | 1 1 2 1 | 1 2 1 2 | 7 10 | 142 | 0.076349 | | 1 1 2 1 | 7 3 1 2 | 13 11 | 163 | 0.068251 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9723 Printed all single excitations greater than 0.189313 Printed all double excitations greater than 0.064503 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 915 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 0.2638912678 7.1808466779 2 0.5979401697 16.2707796930 3 0.7800310356 21.2257242054 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -459.989181014316273 @@ 2 2 -459.655132112394313 @@ 2 3 -459.473041246522882 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.1808 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9190 % Double Excitation Contribution (+/-): 0.1511 % / 0.9298 % ||T1||/||T2|| : 9.5661 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 | 7 | | 0.974674 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 2 2 2 | 6 10 | (-) 141 | -0.050212 | | 1 1 2 1 | 8 2 1 2 | 14 10 | (-) 149 | -0.026811 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9763 Printed all single excitations greater than 0.198916 Printed all double excitations greater than 0.020794 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.2708 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7784 % Double Excitation Contribution (+/-): 0.2137 % / 1.0079 % ||T1||/||T2|| : 8.9922 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 2 1 | 8 | | 0.973214 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 3 2 2 | 5 11 | (-) 155 | -0.025461 | | 1 1 2 1 | 7 3 1 2 | 13 11 | (+) 163 | 0.028951 | | 1 1 2 1 | 7 3 1 2 | 13 11 | (-) 163 | -0.046771 | | 1 1 2 1 | 8 3 1 2 | 14 11 | (-) 164 | 0.031084 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9756 Printed all single excitations greater than 0.198775 Printed all double excitations greater than 0.022105 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 21.2257 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.8042 % Double Excitation Contribution (+/-): 0.1857 % / 6.0102 % ||T1||/||T2|| : 3.8910 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 3 1 | 9 | | 0.945957 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 2 2 2 | 6 10 | (-) 141 | 0.207379 | | 1 1 2 1 | 1 2 1 2 | 7 10 | (-) 142 | -0.060301 | | 1 1 2 1 | 7 3 1 2 | 13 11 | (-) 163 | -0.056627 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9719 Printed all single excitations greater than 0.193705 Printed all double excitations greater than 0.049783 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 465 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 0.2868184687 7.8047275503 2 0.6219213129 16.9233397929 3 0.8113006114 22.0766126476 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -459.966253813420337 @@ 3 2 -459.631150969250371 @@ 3 3 -459.441771670683352 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.8047 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.3115 % Double Excitation Contribution : 4.6885 % ||T1||/||T2|| : 4.5087 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 | 8 | | 0.964016 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 3 2 2 | 5 11 | 155 | 0.066700 | | 1 1 3 1 | 6 3 1 2 | 13 11 | 163 | 0.117946 | | 1 1 3 1 | 2 4 1 2 | 9 12 | 174 | 0.044429 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9745 Printed all single excitations greater than 0.195255 Printed all double excitations greater than 0.043306 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.9233 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.1791 % Double Excitation Contribution : 4.8209 % ||T1||/||T2|| : 4.4433 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 2 1 | 9 | | 0.961995 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 5 2 2 | 5 13 | 185 | 0.095668 | | 3 1 1 1 | 3 5 2 2 | 6 13 | 186 | -0.064450 | | 3 1 1 1 | 1 6 1 2 | 1 14 | 196 | 0.055630 | | 1 1 3 1 | 5 4 1 2 | 12 12 | 177 | 0.044257 | | 1 1 3 1 | 6 4 1 2 | 13 12 | 178 | -0.059796 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9733 Printed all single excitations greater than 0.195120 Printed all double excitations greater than 0.043913 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 22.0766 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.5985 % Double Excitation Contribution : 10.4015 % ||T1||/||T2|| : 2.9350 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 3 1 | 10 | | 0.938044 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 5 2 2 | 5 13 | 185 | 0.068251 | | 1 1 3 1 | 6 3 1 2 | 13 11 | 163 | -0.234387 | | 1 1 3 1 | 7 3 1 2 | 14 11 | 164 | 0.076349 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9723 Printed all single excitations greater than 0.189313 Printed all double excitations greater than 0.064503 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 915 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 0.2638912678 7.1808466779 2 0.5979401697 16.2707796930 3 0.7800310356 21.2257242054 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -459.989181014316273 @@ 3 2 -459.655132112394313 @@ 3 3 -459.473041246522882 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.1808 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9190 % Double Excitation Contribution (+/-): 0.1511 % / 0.9298 % ||T1||/||T2|| : 9.5661 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 | 8 | | 0.974674 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 6 3 1 2 | 13 11 | (-) 163 | -0.050212 | | 1 1 3 1 | 2 4 1 2 | 9 12 | (-) 174 | -0.026811 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9763 Printed all single excitations greater than 0.198916 Printed all double excitations greater than 0.020794 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.2708 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7784 % Double Excitation Contribution (+/-): 0.2137 % / 1.0079 % ||T1||/||T2|| : 8.9922 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 2 1 | 9 | | 0.973214 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 5 2 2 | 5 13 | (+) 185 | 0.028951 | | 3 1 1 1 | 2 5 2 2 | 5 13 | (-) 185 | -0.046771 | | 3 1 1 1 | 3 5 2 2 | 6 13 | (-) 186 | 0.031084 | | 1 1 3 1 | 5 4 1 2 | 12 12 | (-) 177 | -0.025461 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9756 Printed all single excitations greater than 0.198775 Printed all double excitations greater than 0.022105 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 21.2257 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.8042 % Double Excitation Contribution (+/-): 0.1857 % / 6.0102 % ||T1||/||T2|| : 3.8910 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 3 1 | 10 | | 0.945957 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 5 2 2 | 5 13 | (-) 185 | -0.056627 | | 1 1 3 1 | 6 3 1 2 | 13 11 | (-) 163 | 0.207379 | | 1 1 3 1 | 7 3 1 2 | 14 11 | (-) 164 | -0.060301 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9719 Printed all single excitations greater than 0.193705 Printed all double excitations greater than 0.049783 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 409 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 0.8171442016 22.2356248248 2 0.8475245381 23.0623158328 3 0.8538205554 23.2336391789 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -459.435928080518977 @@ 4 2 -459.405547744051603 @@ 4 3 -459.399251726739806 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 22.2356 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 11.6819 % Double Excitation Contribution : 88.3181 % ||T1||/||T2|| : 0.3637 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 | 6 | | -0.234455 | | 3 2 | 1 1 | 3 | | -0.234455 | +-----------------------------------------------------------------------------+ | 4 1 2 2 | 1 2 1 1 | 7 8 | 112 | 0.850549 | | 4 1 2 2 | 1 3 1 1 | 7 9 | 127 | -0.220394 | | 1 1 3 2 | 1 2 1 1 | 8 8 | 113 | -0.220394 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9646 Printed all single excitations greater than 0.068358 Printed all double excitations greater than 0.187955 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 23.0623 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9188 % Double Excitation Contribution : 3.0812 % ||T1||/||T2|| : 5.6084 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 | 6 | | -0.695903 | | 3 2 | 1 1 | 3 | | 0.695903 | +-----------------------------------------------------------------------------+ | 1 2 3 1 | 4 1 1 1 | 11 1 | 11 | -0.037630 | | 1 2 3 1 | 8 1 1 1 | 15 1 | 15 | 0.037630 | | 3 1 1 2 | 1 1 1 1 | 1 7 | 91 | -0.037630 | | 3 1 1 2 | 1 6 1 1 | 1 12 | 166 | -0.037630 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9870 Printed all single excitations greater than 0.196895 Printed all double excitations greater than 0.035107 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 23.2336 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.7187 % Double Excitation Contribution : 9.2813 % ||T1||/||T2|| : 3.1264 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 | 6 | | 0.671360 | | 3 2 | 1 1 | 3 | | 0.671360 | +-----------------------------------------------------------------------------+ | 4 1 2 2 | 1 2 1 1 | 7 8 | 112 | 0.243989 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9803 Printed all single excitations greater than 0.190493 Printed all double excitations greater than 0.060930 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 810 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 0.7642220231 20.7955390929 2 0.8119827302 22.0951740438 3 0.8510042024 23.1570023161 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -459.488850258999094 @@ 4 2 -459.441089551903190 @@ 4 3 -459.402068079711626 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 20.7955 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 8.6248 % Double Excitation Contribution (+/-): 0.4902 % / 90.8849 % ||T1||/||T2|| : 0.3072 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 | 6 | | -0.190142 | | 2 3 | 2 1 | 7 | | -0.083028 | | 3 2 | 1 1 | 3 | | 0.190142 | | 3 2 | 2 1 | 4 | | 0.083028 | +-----------------------------------------------------------------------------+ | 4 1 2 2 | 1 2 1 1 | 7 8 | (-) 112 | -0.866307 | | 4 1 2 2 | 1 3 1 1 | 7 9 | (-) 127 | 0.220397 | | 1 1 3 2 | 1 2 1 1 | 8 8 | (-) 113 | 0.220397 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9663 Printed all single excitations greater than 0.058736 Printed all double excitations greater than 0.191181 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 22.0952 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3273 % Double Excitation Contribution (+/-): 0.0994 % / 0.5733 % ||T1||/||T2|| : 12.1509 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 | 6 | | 0.703292 | | 3 2 | 1 1 | 3 | | 0.703292 | +-----------------------------------------------------------------------------+ | 1 2 3 1 | 8 1 1 1 | 15 1 | (-) 15 | -0.018003 | | 3 1 1 2 | 1 1 1 1 | 1 7 | (-) 91 | 0.018003 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9949 Printed all single excitations greater than 0.199326 Printed all double excitations greater than 0.016404 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 23.1570 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8568 % Double Excitation Contribution (+/-): 0.1551 % / 0.9880 % ||T1||/||T2|| : 9.2993 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 | 6 | | 0.702132 | | 3 2 | 1 1 | 3 | | -0.702132 | +-----------------------------------------------------------------------------+ | 4 1 2 2 | 1 2 1 1 | 7 8 | (-) 112 | -0.049874 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9942 Printed all single excitations greater than 0.198854 Printed all double excitations greater than 0.021384 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 22 Number of t2 amplitudes : 529 Total number of amplitudes in ccsd : 551 Iter. 1: Coupled cluster RSTAR energy : -460.2530722821218205 Iter. 1: Coupled cluster CC3 energy : -460.2553076942616030 Iter. 2: Coupled cluster CC3 energy : -460.2554800443173235 Iter. 3: Coupled cluster CC3 energy : -460.2555328647001716 Iter. 4: Coupled cluster CC3 energy : -460.2555335718420224 Iter. 5: Coupled cluster CC3 energy : -460.2555321733900655 Iter. 6: Coupled cluster CC3 energy : -460.2555318224725056 Iter. 7: Coupled cluster CC3 energy : -460.2555317259011076 Iter. 8: Coupled cluster CC3 energy : -460.2555317349580832 CC3 energy converged to within 0.10D-07 is -460.255531734958 Final 2-norm of the CC vector function: 3.45788518D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -460.0884941229 Total RSTAR energy: -460.2530722821 Total CC3 energy: -460.2555317350 +--------------------------------------------+ ! 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: 551 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= 0.799087 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4718519037 12.8397434429 2 0.7204465738 19.6043485232 3 0.7957189621 21.6526144020 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -459.783679831217000 @@ 1 2 -459.535085161131178 @@ 1 3 -459.459812772814701 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.8397 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.6386 % Double Excitation Contribution : 4.3614 % ||T1||/||T2|| : 4.6828 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 9 | | 0.966056 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 1 | 10 1 | 46 | 0.054737 | | 1 1 1 1 | 1 1 2 2 | 9 9 | 45 | 0.093342 | | 1 1 1 1 | 3 1 2 2 | 11 9 | 64 | -0.064377 | | 2 1 2 1 | 2 1 1 1 | 18 1 | 154 | 0.045696 | | 3 1 3 1 | 2 1 1 1 | 21 1 | 211 | 0.045696 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9764 Printed all single excitations greater than 0.195590 Printed all double excitations greater than 0.041768 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.6043 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 47.9188 % Double Excitation Contribution : 52.0812 % ||T1||/||T2|| : 0.9592 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 1 | 1 | | -0.646403 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 2 | 9 9 | 45 | 0.187264 | | 1 1 1 1 | 2 1 2 2 | 10 9 | 54 | -0.176251 | | 1 1 2 2 | 1 1 1 1 | 7 7 | 281 | -0.364424 | | 1 1 2 2 | 2 1 1 1 | 8 7 | 288 | 0.199887 | | 1 1 3 3 | 1 1 1 1 | 8 8 | 409 | -0.364429 | | 1 1 3 3 | 2 1 1 1 | 9 8 | 417 | 0.199890 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9108 Printed all single excitations greater than 0.138447 Printed all double excitations greater than 0.144335 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 21.6526 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.4441 % Double Excitation Contribution : 5.5559 % ||T1||/||T2|| : 4.1230 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 2 | 10 | | 0.922437 | | 2 2 | 2 1 | 18 | | -0.207761 | | 3 3 | 2 1 | 21 | | -0.207760 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 2 2 1 | 10 2 | 47 | 0.056030 | | 1 1 1 1 | 2 1 2 2 | 10 9 | 54 | 0.087938 | | 1 1 1 1 | 6 1 2 2 | 14 9 | 100 | 0.054859 | | 2 1 2 1 | 2 2 1 1 | 18 2 | 155 | 0.047944 | | 3 1 3 1 | 2 2 1 1 | 21 2 | 212 | 0.047944 | | 1 1 2 2 | 1 1 1 1 | 7 7 | 281 | -0.048402 | | 1 1 3 3 | 1 1 1 1 | 8 8 | 409 | -0.048410 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9800 Printed all single excitations greater than 0.194365 Printed all double excitations greater than 0.047142 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= 0.795719 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.471855 12.839834 2 0.720503 19.605895 3 0.795725 21.652768 Converged root to diff. -0.000006 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 3 -459.459807138735300 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.8398 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.6388 % Double Excitation Contribution : 4.3612 % ||T1||/||T2|| : 4.6829 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 9 | | 0.966058 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 1 | 10 1 | 46 | 0.054736 | | 1 1 1 1 | 1 1 2 2 | 9 9 | 45 | 0.093337 | | 1 1 1 1 | 3 1 2 2 | 11 9 | 64 | -0.064377 | | 2 1 2 1 | 2 1 1 1 | 18 1 | 154 | 0.045696 | | 3 1 3 1 | 2 1 1 1 | 21 1 | 211 | 0.045696 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9764 Printed all single excitations greater than 0.195590 Printed all double excitations greater than 0.041767 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.6059 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 47.9318 % Double Excitation Contribution : 52.0682 % ||T1||/||T2|| : 0.9595 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 1 | 1 | | -0.646489 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 2 | 9 9 | 45 | 0.187221 | | 1 1 1 1 | 2 1 2 2 | 10 9 | 54 | -0.176253 | | 1 1 2 2 | 1 1 1 1 | 7 7 | 281 | -0.364347 | | 1 1 2 2 | 2 1 1 1 | 8 7 | 288 | 0.199892 | | 1 1 3 3 | 1 1 1 1 | 8 8 | 409 | -0.364352 | | 1 1 3 3 | 2 1 1 1 | 9 8 | 417 | 0.199895 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9108 Printed all single excitations greater than 0.138466 Printed all double excitations greater than 0.144317 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 21.6528 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.4435 % Double Excitation Contribution : 5.5565 % ||T1||/||T2|| : 4.1227 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 2 | 10 | | 0.922433 | | 2 2 | 2 1 | 18 | | -0.207755 | | 3 3 | 2 1 | 21 | | -0.207754 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 2 2 1 | 10 2 | 47 | 0.056027 | | 1 1 1 1 | 2 1 2 2 | 10 9 | 54 | 0.087916 | | 1 1 1 1 | 6 1 2 2 | 14 9 | 100 | 0.054871 | | 2 1 2 1 | 2 2 1 1 | 18 2 | 155 | 0.047945 | | 3 1 3 1 | 2 2 1 1 | 21 2 | 212 | 0.047946 | | 1 1 2 2 | 1 1 1 1 | 7 7 | 281 | -0.048424 | | 1 1 3 3 | 1 1 1 1 | 8 8 | 409 | -0.048432 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9800 Printed all single excitations greater than 0.194364 Printed all double excitations greater than 0.047145 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= 0.720503 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.471954 12.842515 2 0.721881 19.643389 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= 0.721881 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.471953 12.842481 2 0.721861 19.642829 Converged root to diff. 0.000021 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -459.533671015966149 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.8425 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.6556 % Double Excitation Contribution : 4.3444 % ||T1||/||T2|| : 4.6924 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 9 | | 0.966148 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 1 | 10 1 | 46 | 0.054647 | | 1 1 1 1 | 1 1 2 2 | 9 9 | 45 | 0.092989 | | 1 1 1 1 | 3 1 2 2 | 11 9 | 64 | -0.064306 | | 2 1 2 1 | 2 1 1 1 | 18 1 | 154 | 0.045635 | | 3 1 3 1 | 2 1 1 1 | 21 1 | 211 | 0.045635 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9764 Printed all single excitations greater than 0.195607 Printed all double excitations greater than 0.041686 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.6428 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 48.7420 % Double Excitation Contribution : 51.2580 % ||T1||/||T2|| : 0.9751 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 1 | 1 | | -0.651963 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 2 | 9 9 | 45 | 0.186154 | | 1 1 1 1 | 2 1 2 2 | 10 9 | 54 | -0.176810 | | 1 1 2 2 | 1 1 1 1 | 7 7 | 281 | -0.359228 | | 1 1 2 2 | 2 1 1 1 | 8 7 | 288 | 0.198861 | | 1 1 3 3 | 1 1 1 1 | 8 8 | 409 | -0.359232 | | 1 1 3 3 | 2 1 1 1 | 9 8 | 417 | 0.198862 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9100 Printed all single excitations greater than 0.139631 Printed all double excitations greater than 0.143189 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.471953 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.472250 12.850563 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.472250 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.472249 12.850557 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 -459.783282451129196 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.8506 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.7037 % Double Excitation Contribution : 4.2963 % ||T1||/||T2|| : 4.7197 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 9 | | 0.966404 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 1 | 10 1 | 46 | 0.054413 | | 1 1 1 1 | 1 1 2 2 | 9 9 | 45 | 0.091855 | | 1 1 1 1 | 3 1 2 2 | 11 9 | 64 | -0.064091 | | 2 1 2 1 | 2 1 1 1 | 18 1 | 154 | 0.045467 | | 3 1 3 1 | 2 1 1 1 | 21 1 | 211 | 0.045467 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9765 Printed all single excitations greater than 0.195657 Printed all double excitations greater than 0.041455 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 1080 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= 0.725265 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3595773676 9.7845979036 2 0.6916173284 18.8198648506 3 0.7228538847 19.6698547841 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -459.895954367334241 @@ 1 2 -459.563914406511685 @@ 1 3 -459.532677850261337 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.7846 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2711 % Double Excitation Contribution (+/-): 0.1358 % / 0.5931 % ||T1||/||T2|| : 11.6699 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 9 | | 0.960168 | | 1 1 | 2 2 | 10 | | -0.214698 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 1 | 9 1 | (-) 37 | -0.022732 | | 1 1 1 1 | 2 1 2 1 | 10 1 | (-) 46 | 0.027787 | | 2 1 2 1 | 2 1 1 1 | 18 1 | (-) 154 | 0.021443 | | 3 1 3 1 | 2 1 1 1 | 21 1 | (-) 211 | 0.021443 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9850 Printed all single excitations greater than 0.199270 Printed all double excitations greater than 0.017076 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.8199 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1128 % Double Excitation Contribution (+/-): 0.1370 % / 0.7502 % ||T1||/||T2|| : 10.5694 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 9 | | 0.202044 | | 1 1 | 2 2 | 10 | | 0.937080 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 2 2 1 | 9 2 | (-) 38 | -0.030042 | | 1 1 1 1 | 2 2 2 1 | 10 2 | (-) 47 | 0.022454 | | 2 1 2 1 | 2 2 1 1 | 18 2 | (-) 155 | 0.021526 | | 3 1 3 1 | 2 2 1 1 | 21 2 | (-) 212 | 0.021526 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9598 Printed all single excitations greater than 0.199111 Printed all double excitations greater than 0.018838 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.6699 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.5534 % Double Excitation Contribution (+/-): 0.1363 % / 2.3103 % ||T1||/||T2|| : 6.3146 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 1 | 1 | | -0.730312 | | 1 1 | 2 2 | 10 | | 0.203828 | | 2 2 | 1 1 | 17 | | -0.380882 | | 3 3 | 1 1 | 20 | | -0.380882 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 1 | 9 1 | (-) 37 | -0.036575 | | 1 1 1 1 | 2 1 2 2 | 10 9 | (-) 54 | -0.051699 | | 2 1 2 1 | 2 1 1 2 | 18 9 | (-) 162 | -0.038869 | | 3 1 3 1 | 2 1 1 2 | 21 9 | (-) 219 | -0.038869 | | 1 2 2 1 | 1 2 1 2 | 7 5 | (-) 279 | 0.032149 | | 1 1 2 2 | 5 1 1 1 | 11 7 | (-) 315 | 0.042859 | | 4 1 3 2 | 1 1 1 1 | 15 7 | (-) 365 | -0.042859 | | 1 3 3 1 | 1 2 1 2 | 8 5 | (-) 406 | 0.032149 | | 1 4 3 2 | 1 1 1 1 | 8 7 | (-) 408 | 0.042859 | | 1 1 3 3 | 5 1 1 1 | 12 8 | (-) 447 | -0.042859 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9389 Printed all single excitations greater than 0.197538 Printed all double excitations greater than 0.031283 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= 0.722854 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.359578 9.784606 2 0.691618 18.819890 3 0.722852 19.669817 Converged root to diff. 0.000001 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 3 -459.532679236978311 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.7846 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2711 % Double Excitation Contribution (+/-): 0.1358 % / 0.5931 % ||T1||/||T2|| : 11.6699 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 9 | | 0.960168 | | 1 1 | 2 2 | 10 | | -0.214698 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 1 | 9 1 | (-) 37 | -0.022732 | | 1 1 1 1 | 2 1 2 1 | 10 1 | (-) 46 | 0.027787 | | 2 1 2 1 | 2 1 1 1 | 18 1 | (-) 154 | 0.021443 | | 3 1 3 1 | 2 1 1 1 | 21 1 | (-) 211 | 0.021443 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9850 Printed all single excitations greater than 0.199270 Printed all double excitations greater than 0.017076 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.8199 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1128 % Double Excitation Contribution (+/-): 0.1370 % / 0.7502 % ||T1||/||T2|| : 10.5694 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 9 | | 0.202046 | | 1 1 | 2 2 | 10 | | 0.937082 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 2 2 1 | 9 2 | (-) 38 | -0.030042 | | 1 1 1 1 | 2 2 2 1 | 10 2 | (-) 47 | 0.022454 | | 2 1 2 1 | 2 2 1 1 | 18 2 | (-) 155 | 0.021526 | | 3 1 3 1 | 2 2 1 1 | 21 2 | (-) 212 | 0.021526 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9598 Printed all single excitations greater than 0.199111 Printed all double excitations greater than 0.018838 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.6698 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.5534 % Double Excitation Contribution (+/-): 0.1363 % / 2.3103 % ||T1||/||T2|| : 6.3145 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 1 | 1 | | -0.730317 | | 1 1 | 2 2 | 10 | | 0.203805 | | 2 2 | 1 1 | 17 | | -0.380884 | | 3 3 | 1 1 | 20 | | -0.380883 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 1 | 9 1 | (-) 37 | -0.036575 | | 1 1 1 1 | 2 1 2 2 | 10 9 | (-) 54 | -0.051699 | | 2 1 2 1 | 2 1 1 2 | 18 9 | (-) 162 | -0.038869 | | 3 1 3 1 | 2 1 1 2 | 21 9 | (-) 219 | -0.038869 | | 1 2 2 1 | 1 2 1 2 | 7 5 | (-) 279 | 0.032149 | | 1 1 2 2 | 5 1 1 1 | 11 7 | (-) 315 | 0.042859 | | 4 1 3 2 | 1 1 1 1 | 15 7 | (-) 365 | -0.042859 | | 1 3 3 1 | 1 2 1 2 | 8 5 | (-) 406 | 0.032149 | | 1 4 3 2 | 1 1 1 1 | 8 7 | (-) 408 | 0.042859 | | 1 1 3 3 | 5 1 1 1 | 12 8 | (-) 447 | -0.042859 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9389 Printed all single excitations greater than 0.197538 Printed all double excitations greater than 0.031283 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= 0.691618 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.359581 9.784705 2 0.691630 18.820208 Converged root to diff. -0.000012 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -459.563901788896715 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.7847 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2711 % Double Excitation Contribution (+/-): 0.1358 % / 0.5931 % ||T1||/||T2|| : 11.6699 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 9 | | 0.960168 | | 1 1 | 2 2 | 10 | | -0.214700 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 1 | 9 1 | (-) 37 | -0.022732 | | 1 1 1 1 | 2 1 2 1 | 10 1 | (-) 46 | 0.027788 | | 2 1 2 1 | 2 1 1 1 | 18 1 | (-) 154 | 0.021443 | | 3 1 3 1 | 2 1 1 1 | 21 1 | (-) 211 | 0.021443 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9850 Printed all single excitations greater than 0.199270 Printed all double excitations greater than 0.017076 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.8202 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1128 % Double Excitation Contribution (+/-): 0.1370 % / 0.7502 % ||T1||/||T2|| : 10.5694 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 9 | | 0.202050 | | 1 1 | 2 2 | 10 | | 0.937081 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 2 2 1 | 9 2 | (-) 38 | -0.030042 | | 1 1 1 1 | 2 2 2 1 | 10 2 | (-) 47 | 0.022454 | | 2 1 2 1 | 2 2 1 1 | 18 2 | (-) 155 | 0.021526 | | 3 1 3 1 | 2 2 1 1 | 21 2 | (-) 212 | 0.021526 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9598 Printed all single excitations greater than 0.199111 Printed all double excitations greater than 0.018838 Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.359581 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.359767 9.789758 Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.359767 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.359767 9.789757 Converged root to diff. 0.000000 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -459.895764771676454 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.7898 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2779 % Double Excitation Contribution (+/-): 0.1348 % / 0.5872 % ||T1||/||T2|| : 11.7258 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 9 | | 0.960182 | | 1 1 | 2 2 | 10 | | -0.214777 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 1 | 9 1 | (-) 37 | -0.022461 | | 1 1 1 1 | 2 1 2 1 | 10 1 | (-) 46 | 0.027606 | | 2 1 2 1 | 2 1 1 1 | 18 1 | (-) 154 | 0.021354 | | 3 1 3 1 | 2 1 1 1 | 21 1 | (-) 211 | 0.021354 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9850 Printed all single excitations greater than 0.199277 Printed all double excitations greater than 0.016995 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 465 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= 0.811301 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2838297517 7.7234004231 2 0.6194003121 16.8547398717 3 0.7940057808 21.6059963673 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -459.971701983281946 @@ 2 2 -459.636131422882784 @@ 2 3 -459.461525954119338 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.7234 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.4949 % Double Excitation Contribution : 5.5051 % ||T1||/||T2|| : 4.1431 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 | 7 | | 0.959345 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 2 2 2 | 6 10 | 141 | 0.136941 | | 1 1 2 1 | 7 1 1 2 | 13 9 | 133 | 0.071283 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9717 Printed all single excitations greater than 0.194417 Printed all double excitations greater than 0.046926 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.8547 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.3905 % Double Excitation Contribution : 5.6095 % ||T1||/||T2|| : 4.1020 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 2 1 | 8 | | 0.957805 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 3 2 2 | 6 11 | 156 | -0.063101 | | 2 1 1 1 | 3 4 2 2 | 6 12 | 171 | 0.059387 | | 1 1 2 1 | 7 3 1 2 | 13 11 | 163 | 0.111269 | | 1 1 2 1 | 8 3 1 2 | 14 11 | 164 | -0.070361 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9707 Printed all single excitations greater than 0.194310 Printed all double excitations greater than 0.047369 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 21.6060 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 39.8017 % Double Excitation Contribution : 60.1983 % ||T1||/||T2|| : 0.8131 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 | 7 | | 0.128132 | | 1 2 | 3 1 | 9 | | 0.604748 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 2 2 2 | 6 10 | 141 | -0.696337 | | 1 1 2 1 | 7 3 1 2 | 13 11 | 163 | 0.196796 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9517 Printed all single excitations greater than 0.126177 Printed all double excitations greater than 0.155175 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= 0.794006 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.283851 7.723965 2 0.619412 16.855063 3 0.794289 21.613690 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= 0.794289 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.283850 7.723958 2 0.619412 16.855062 3 0.794284 21.613564 Converged root to diff. 0.000005 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 3 -459.461247848274979 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.7240 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.5013 % Double Excitation Contribution : 5.4987 % ||T1||/||T2|| : 4.1456 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 | 7 | | 0.959382 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 2 2 2 | 6 10 | 141 | 0.136787 | | 1 1 2 1 | 7 1 1 2 | 13 9 | 133 | 0.071257 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9717 Printed all single excitations greater than 0.194424 Printed all double excitations greater than 0.046899 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.8551 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.3961 % Double Excitation Contribution : 5.6039 % ||T1||/||T2|| : 4.1042 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 2 1 | 8 | | 0.957836 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 3 2 2 | 6 11 | 156 | -0.063082 | | 2 1 1 1 | 3 4 2 2 | 6 12 | 171 | 0.059355 | | 1 1 2 1 | 7 3 1 2 | 13 11 | 163 | 0.111184 | | 1 1 2 1 | 8 3 1 2 | 14 11 | 164 | -0.070330 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9707 Printed all single excitations greater than 0.194315 Printed all double excitations greater than 0.047345 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 21.6136 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 40.3796 % Double Excitation Contribution : 59.6204 % ||T1||/||T2|| : 0.8230 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 | 7 | | 0.127731 | | 1 2 | 3 1 | 9 | | 0.609577 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 2 2 2 | 6 10 | 141 | -0.692625 | | 1 1 2 1 | 7 3 1 2 | 13 11 | 163 | 0.195881 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9518 Printed all single excitations greater than 0.127090 Printed all double excitations greater than 0.154429 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= 0.619412 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.284052 7.729442 2 0.619543 16.858610 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= 0.619543 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.284052 7.729438 2 0.619543 16.858609 Converged root to diff. 0.000000 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -459.635989234151850 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.7294 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.5603 % Double Excitation Contribution : 5.4397 % ||T1||/||T2|| : 4.1693 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 | 7 | | 0.959724 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 2 2 2 | 6 10 | 141 | 0.135366 | | 1 1 2 1 | 7 1 1 2 | 13 9 | 133 | 0.070986 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9718 Printed all single excitations greater than 0.194484 Printed all double excitations greater than 0.046646 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.8586 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.4531 % Double Excitation Contribution : 5.5469 % ||T1||/||T2|| : 4.1265 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 2 1 | 8 | | 0.958142 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 3 2 2 | 6 11 | 156 | -0.062912 | | 2 1 1 1 | 3 4 2 2 | 6 12 | 171 | 0.059109 | | 1 1 2 1 | 7 3 1 2 | 13 11 | 163 | 0.110027 | | 1 1 2 1 | 8 3 1 2 | 14 11 | 164 | -0.070006 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9708 Printed all single excitations greater than 0.194374 Printed all double excitations greater than 0.047104 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.284052 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.284401 7.738945 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.284401 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.284401 7.738938 Converged root to diff. 0.000000 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 1 -459.971130998890828 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.7389 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.6519 % Double Excitation Contribution : 5.3481 % ||T1||/||T2|| : 4.2069 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 | 7 | | 0.960253 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 2 2 2 | 6 10 | 141 | 0.133179 | | 1 1 2 1 | 7 1 1 2 | 13 9 | 133 | 0.070547 | | 1 1 2 1 | 8 2 1 2 | 14 10 | 149 | 0.046295 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9731 Printed all single excitations greater than 0.194578 Printed all double excitations greater than 0.046252 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 915 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= 0.780031 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2617141861 7.1216052711 2 0.5959573541 16.2168245343 3 0.7458962960 20.2968706925 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -459.993817548860534 @@ 2 2 -459.659574380890092 @@ 2 3 -459.509635438913392 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.1216 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7487 % Double Excitation Contribution (+/-): 0.1671 % / 1.0842 % ||T1||/||T2|| : 8.8836 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 | 7 | | 0.973303 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 2 2 2 | 6 10 | (-) 141 | -0.058608 | | 1 1 2 1 | 8 2 1 2 | 14 10 | (-) 149 | -0.028404 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9755 Printed all single excitations greater than 0.198745 Printed all double excitations greater than 0.022372 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.2168 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5270 % Double Excitation Contribution (+/-): 0.2730 % / 1.2000 % ||T1||/||T2|| : 8.1785 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 2 1 | 8 | | 0.971988 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 2 2 2 | 6 10 | (-) 141 | -0.025658 | | 2 1 1 1 | 2 3 2 2 | 5 11 | (-) 155 | -0.027157 | | 1 1 2 1 | 7 3 1 2 | 13 11 | (+) 163 | 0.035614 | | 1 1 2 1 | 7 3 1 2 | 13 11 | (-) 163 | -0.053580 | | 1 1 2 1 | 8 3 1 2 | 14 11 | (-) 164 | 0.034386 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9754 Printed all single excitations greater than 0.198522 Printed all double excitations greater than 0.024274 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 20.2969 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 44.2377 % Double Excitation Contribution (+/-): 1.3186 % / 54.4437 % ||T1||/||T2|| : 0.8907 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 | 7 | | 0.173007 | | 1 2 | 3 1 | 9 | | 0.602236 | | 1 2 | 6 1 | 12 | | 0.162958 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 2 2 2 | 6 10 | (-) 141 | 0.672232 | | 1 1 2 1 | 1 2 1 2 | 7 10 | (-) 142 | -0.150858 | | 1 1 2 1 | 7 3 1 2 | 13 11 | (-) 163 | -0.184261 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9632 Printed all single excitations greater than 0.133023 Printed all double excitations greater than 0.149348 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= 0.745896 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.261746 7.122460 2 0.595976 16.217333 3 0.746656 20.317532 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= 0.746656 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.261746 7.122458 2 0.595977 16.217352 3 0.746644 20.317211 Converged root to diff. 0.000012 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 3 -459.508887939568297 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.1225 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7513 % Double Excitation Contribution (+/-): 0.1669 % / 1.0818 % ||T1||/||T2|| : 8.8928 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 | 7 | | 0.973326 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 2 2 2 | 6 10 | (-) 141 | -0.058472 | | 1 1 2 1 | 8 2 1 2 | 14 10 | (-) 149 | -0.028384 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9755 Printed all single excitations greater than 0.198747 Printed all double excitations greater than 0.022349 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.2174 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5308 % Double Excitation Contribution (+/-): 0.2721 % / 1.1971 % ||T1||/||T2|| : 8.1893 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 2 1 | 8 | | 0.972011 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 2 2 2 | 6 10 | (-) 141 | -0.025444 | | 2 1 1 1 | 2 3 2 2 | 5 11 | (-) 155 | -0.027146 | | 1 1 2 1 | 7 3 1 2 | 13 11 | (+) 163 | 0.035534 | | 1 1 2 1 | 7 3 1 2 | 13 11 | (-) 163 | -0.053511 | | 1 1 2 1 | 8 3 1 2 | 14 11 | (-) 164 | 0.034346 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9754 Printed all single excitations greater than 0.198525 Printed all double excitations greater than 0.024242 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 20.3172 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 44.9376 % Double Excitation Contribution (+/-): 1.3015 % / 53.7609 % ||T1||/||T2|| : 0.9034 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 | 7 | | 0.171968 | | 1 2 | 3 1 | 9 | | 0.608174 | | 1 2 | 6 1 | 12 | | 0.162438 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 2 2 2 | 6 10 | (-) 141 | 0.667728 | | 1 1 2 1 | 1 2 1 2 | 7 10 | (-) 142 | -0.150284 | | 1 1 2 1 | 7 3 1 2 | 13 11 | (-) 163 | -0.183257 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9633 Printed all single excitations greater than 0.134071 Printed all double excitations greater than 0.148408 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= 0.595977 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.261879 7.126081 2 0.596062 16.219665 Converged root to diff. -0.000085 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -459.659470000987994 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.1261 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7618 % Double Excitation Contribution (+/-): 0.1659 % / 1.0723 % ||T1||/||T2|| : 8.9312 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 | 7 | | 0.973415 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 2 2 2 | 6 10 | (-) 141 | -0.057932 | | 1 1 2 1 | 8 2 1 2 | 14 10 | (-) 149 | -0.028281 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9755 Printed all single excitations greater than 0.198758 Printed all double excitations greater than 0.022254 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.2197 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5481 % Double Excitation Contribution (+/-): 0.2678 % / 1.1841 % ||T1||/||T2|| : 8.2386 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 2 1 | 8 | | 0.972105 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 2 2 2 | 6 10 | (-) 141 | -0.024576 | | 2 1 1 1 | 2 3 2 2 | 5 11 | (-) 155 | -0.027068 | | 1 1 2 1 | 7 3 1 2 | 13 11 | (+) 163 | 0.035039 | | 1 1 2 1 | 7 3 1 2 | 13 11 | (-) 163 | -0.053082 | | 1 1 2 1 | 8 3 1 2 | 14 11 | (-) 164 | 0.034176 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9755 Printed all single excitations greater than 0.198543 Printed all double excitations greater than 0.024099 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.261879 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.262151 7.133480 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.262151 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.262151 7.133479 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 -459.993381189985541 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.1335 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7813 % Double Excitation Contribution (+/-): 0.1641 % / 1.0546 % ||T1||/||T2|| : 9.0030 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 | 7 | | 0.973580 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 2 2 2 | 6 10 | (-) 141 | -0.056930 | | 1 1 2 1 | 8 2 1 2 | 14 10 | (-) 149 | -0.028105 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9756 Printed all single excitations greater than 0.198778 Printed all double excitations greater than 0.022079 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 465 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= 0.811301 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2838297517 7.7234004231 2 0.6194003121 16.8547398717 3 0.7940057808 21.6059963673 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -459.971701983281946 @@ 3 2 -459.636131422882784 @@ 3 3 -459.461525954119338 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.7234 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.4949 % Double Excitation Contribution : 5.5051 % ||T1||/||T2|| : 4.1431 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 | 8 | | 0.959345 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 3 2 2 | 5 11 | 155 | 0.071283 | | 1 1 3 1 | 6 3 1 2 | 13 11 | 163 | 0.136941 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9717 Printed all single excitations greater than 0.194417 Printed all double excitations greater than 0.046926 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.8547 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.3905 % Double Excitation Contribution : 5.6095 % ||T1||/||T2|| : 4.1020 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 2 1 | 9 | | 0.957805 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 5 2 2 | 5 13 | 185 | 0.111269 | | 3 1 1 1 | 3 5 2 2 | 6 13 | 186 | -0.070361 | | 3 1 1 1 | 1 6 1 2 | 1 14 | 196 | 0.059387 | | 1 1 3 1 | 6 4 1 2 | 13 12 | 178 | -0.063101 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9707 Printed all single excitations greater than 0.194310 Printed all double excitations greater than 0.047369 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 21.6060 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 39.8017 % Double Excitation Contribution : 60.1983 % ||T1||/||T2|| : 0.8131 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 | 8 | | 0.128132 | | 1 3 | 3 1 | 10 | | 0.604748 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 5 2 2 | 5 13 | 185 | 0.196796 | | 1 1 3 1 | 6 3 1 2 | 13 11 | 163 | -0.696337 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9517 Printed all single excitations greater than 0.126177 Printed all double excitations greater than 0.155175 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= 0.794006 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.283851 7.723965 2 0.619412 16.855063 3 0.794289 21.613690 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= 0.794289 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.283850 7.723958 2 0.619412 16.855062 3 0.794284 21.613564 Converged root to diff. 0.000005 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 3 -459.461247848274979 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.7240 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.5013 % Double Excitation Contribution : 5.4987 % ||T1||/||T2|| : 4.1456 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 | 8 | | 0.959382 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 3 2 2 | 5 11 | 155 | 0.071257 | | 1 1 3 1 | 6 3 1 2 | 13 11 | 163 | 0.136787 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9717 Printed all single excitations greater than 0.194424 Printed all double excitations greater than 0.046899 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.8551 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.3961 % Double Excitation Contribution : 5.6039 % ||T1||/||T2|| : 4.1042 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 2 1 | 9 | | 0.957836 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 5 2 2 | 5 13 | 185 | 0.111184 | | 3 1 1 1 | 3 5 2 2 | 6 13 | 186 | -0.070330 | | 3 1 1 1 | 1 6 1 2 | 1 14 | 196 | 0.059355 | | 1 1 3 1 | 6 4 1 2 | 13 12 | 178 | -0.063082 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9707 Printed all single excitations greater than 0.194315 Printed all double excitations greater than 0.047345 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 21.6136 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 40.3796 % Double Excitation Contribution : 59.6204 % ||T1||/||T2|| : 0.8230 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 | 8 | | 0.127731 | | 1 3 | 3 1 | 10 | | 0.609577 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 5 2 2 | 5 13 | 185 | 0.195881 | | 1 1 3 1 | 6 3 1 2 | 13 11 | 163 | -0.692625 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9518 Printed all single excitations greater than 0.127090 Printed all double excitations greater than 0.154429 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= 0.619412 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.284052 7.729442 2 0.619543 16.858610 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= 0.619543 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.284052 7.729438 2 0.619543 16.858609 Converged root to diff. 0.000000 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -459.635989234151850 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.7294 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.5603 % Double Excitation Contribution : 5.4397 % ||T1||/||T2|| : 4.1693 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 | 8 | | 0.959724 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 3 2 2 | 5 11 | 155 | 0.070986 | | 1 1 3 1 | 6 3 1 2 | 13 11 | 163 | 0.135366 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9718 Printed all single excitations greater than 0.194484 Printed all double excitations greater than 0.046646 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.8586 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.4531 % Double Excitation Contribution : 5.5469 % ||T1||/||T2|| : 4.1265 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 2 1 | 9 | | 0.958142 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 5 2 2 | 5 13 | 185 | 0.110027 | | 3 1 1 1 | 3 5 2 2 | 6 13 | 186 | -0.070006 | | 3 1 1 1 | 1 6 1 2 | 1 14 | 196 | 0.059109 | | 1 1 3 1 | 6 4 1 2 | 13 12 | 178 | -0.062912 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9708 Printed all single excitations greater than 0.194374 Printed all double excitations greater than 0.047104 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.284052 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.284401 7.738945 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.284401 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.284401 7.738938 Converged root to diff. 0.000000 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 1 -459.971130998890828 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.7389 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.6519 % Double Excitation Contribution : 5.3481 % ||T1||/||T2|| : 4.2069 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 | 8 | | 0.960253 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 3 2 2 | 5 11 | 155 | 0.070547 | | 1 1 3 1 | 6 3 1 2 | 13 11 | 163 | 0.133179 | | 1 1 3 1 | 2 4 1 2 | 9 12 | 174 | 0.046295 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9731 Printed all single excitations greater than 0.194578 Printed all double excitations greater than 0.046252 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 915 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= 0.780031 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2617141861 7.1216052711 2 0.5959573541 16.2168245343 3 0.7458962960 20.2968706925 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -459.993817548860534 @@ 3 2 -459.659574380890092 @@ 3 3 -459.509635438913392 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.1216 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7487 % Double Excitation Contribution (+/-): 0.1671 % / 1.0842 % ||T1||/||T2|| : 8.8836 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 | 8 | | 0.973303 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 6 3 1 2 | 13 11 | (-) 163 | -0.058608 | | 1 1 3 1 | 2 4 1 2 | 9 12 | (-) 174 | -0.028404 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9755 Printed all single excitations greater than 0.198745 Printed all double excitations greater than 0.022372 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.2168 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5270 % Double Excitation Contribution (+/-): 0.2730 % / 1.2000 % ||T1||/||T2|| : 8.1785 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 2 1 | 9 | | 0.971988 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 5 2 2 | 5 13 | (+) 185 | 0.035614 | | 3 1 1 1 | 2 5 2 2 | 5 13 | (-) 185 | -0.053580 | | 3 1 1 1 | 3 5 2 2 | 6 13 | (-) 186 | 0.034386 | | 1 1 3 1 | 6 3 1 2 | 13 11 | (-) 163 | -0.025658 | | 1 1 3 1 | 5 4 1 2 | 12 12 | (-) 177 | -0.027157 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9754 Printed all single excitations greater than 0.198522 Printed all double excitations greater than 0.024274 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 20.2969 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 44.2377 % Double Excitation Contribution (+/-): 1.3186 % / 54.4437 % ||T1||/||T2|| : 0.8907 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 | 8 | | 0.173007 | | 1 3 | 3 1 | 10 | | 0.602236 | | 1 3 | 6 1 | 13 | | 0.162958 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 5 2 2 | 5 13 | (-) 185 | -0.184261 | | 1 1 3 1 | 6 3 1 2 | 13 11 | (-) 163 | 0.672232 | | 1 1 3 1 | 7 3 1 2 | 14 11 | (-) 164 | -0.150858 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9632 Printed all single excitations greater than 0.133023 Printed all double excitations greater than 0.149348 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= 0.745896 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.261746 7.122460 2 0.595976 16.217333 3 0.746656 20.317532 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= 0.746656 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.261746 7.122458 2 0.595977 16.217352 3 0.746644 20.317211 Converged root to diff. 0.000012 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 3 -459.508887939568297 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.1225 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7513 % Double Excitation Contribution (+/-): 0.1669 % / 1.0818 % ||T1||/||T2|| : 8.8928 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 | 8 | | 0.973326 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 6 3 1 2 | 13 11 | (-) 163 | -0.058472 | | 1 1 3 1 | 2 4 1 2 | 9 12 | (-) 174 | -0.028384 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9755 Printed all single excitations greater than 0.198747 Printed all double excitations greater than 0.022349 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.2174 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5308 % Double Excitation Contribution (+/-): 0.2721 % / 1.1971 % ||T1||/||T2|| : 8.1893 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 2 1 | 9 | | 0.972011 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 5 2 2 | 5 13 | (+) 185 | 0.035534 | | 3 1 1 1 | 2 5 2 2 | 5 13 | (-) 185 | -0.053511 | | 3 1 1 1 | 3 5 2 2 | 6 13 | (-) 186 | 0.034346 | | 1 1 3 1 | 6 3 1 2 | 13 11 | (-) 163 | -0.025444 | | 1 1 3 1 | 5 4 1 2 | 12 12 | (-) 177 | -0.027146 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9754 Printed all single excitations greater than 0.198525 Printed all double excitations greater than 0.024242 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 20.3172 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 44.9376 % Double Excitation Contribution (+/-): 1.3015 % / 53.7609 % ||T1||/||T2|| : 0.9034 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 | 8 | | 0.171968 | | 1 3 | 3 1 | 10 | | 0.608174 | | 1 3 | 6 1 | 13 | | 0.162438 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 5 2 2 | 5 13 | (-) 185 | -0.183257 | | 1 1 3 1 | 6 3 1 2 | 13 11 | (-) 163 | 0.667728 | | 1 1 3 1 | 7 3 1 2 | 14 11 | (-) 164 | -0.150284 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9633 Printed all single excitations greater than 0.134071 Printed all double excitations greater than 0.148408 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= 0.595977 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.261879 7.126081 2 0.596062 16.219665 Converged root to diff. -0.000085 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -459.659470000987994 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.1261 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7618 % Double Excitation Contribution (+/-): 0.1659 % / 1.0723 % ||T1||/||T2|| : 8.9312 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 | 8 | | 0.973415 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 6 3 1 2 | 13 11 | (-) 163 | -0.057932 | | 1 1 3 1 | 2 4 1 2 | 9 12 | (-) 174 | -0.028281 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9755 Printed all single excitations greater than 0.198758 Printed all double excitations greater than 0.022254 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.2197 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5481 % Double Excitation Contribution (+/-): 0.2678 % / 1.1841 % ||T1||/||T2|| : 8.2386 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 2 1 | 9 | | 0.972105 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 5 2 2 | 5 13 | (+) 185 | 0.035039 | | 3 1 1 1 | 2 5 2 2 | 5 13 | (-) 185 | -0.053082 | | 3 1 1 1 | 3 5 2 2 | 6 13 | (-) 186 | 0.034176 | | 1 1 3 1 | 6 3 1 2 | 13 11 | (-) 163 | -0.024576 | | 1 1 3 1 | 5 4 1 2 | 12 12 | (-) 177 | -0.027068 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9755 Printed all single excitations greater than 0.198543 Printed all double excitations greater than 0.024099 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.261879 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.262151 7.133480 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.262151 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.262151 7.133479 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 -459.993381189985541 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.1335 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7813 % Double Excitation Contribution (+/-): 0.1641 % / 1.0546 % ||T1||/||T2|| : 9.0030 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 | 8 | | 0.973580 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 6 3 1 2 | 13 11 | (-) 163 | -0.056930 | | 1 1 3 1 | 2 4 1 2 | 9 12 | (-) 174 | -0.028105 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9756 Printed all single excitations greater than 0.198778 Printed all double excitations greater than 0.022079 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 409 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= 0.853821 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.7283722439 19.8200169762 2 0.8452433658 23.0002419779 3 0.8490396929 23.1035452921 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -459.527159491074315 @@ 4 2 -459.410288369151829 @@ 4 3 -459.406492042092395 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 19.8200 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.9562 % Double Excitation Contribution : 99.0438 % ||T1||/||T2|| : 0.0983 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 | 6 | | -0.057116 | | 2 3 | 2 1 | 7 | | -0.038768 | | 3 2 | 1 1 | 3 | | -0.057116 | | 3 2 | 2 1 | 4 | | -0.038768 | +-----------------------------------------------------------------------------+ | 4 1 2 2 | 1 2 1 1 | 7 8 | 112 | 0.925455 | | 4 1 2 2 | 1 3 1 1 | 7 9 | 127 | -0.201594 | | 1 1 3 2 | 1 2 1 1 | 8 8 | 113 | -0.201594 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9733 Printed all single excitations greater than 0.019557 Printed all double excitations greater than 0.199042 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 23.0002 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.7270 % Double Excitation Contribution : 3.2730 % ||T1||/||T2|| : 5.4363 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 | 6 | | -0.695254 | | 3 2 | 1 1 | 3 | | 0.695254 | +-----------------------------------------------------------------------------+ | 1 2 3 1 | 4 1 1 1 | 11 1 | 11 | -0.038179 | | 1 2 3 1 | 8 1 1 1 | 15 1 | 15 | 0.038179 | | 3 1 1 2 | 1 1 1 1 | 1 7 | 91 | -0.038179 | | 3 1 1 2 | 1 6 1 1 | 1 12 | 166 | -0.038179 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9862 Printed all single excitations greater than 0.196700 Printed all double excitations greater than 0.036183 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 23.1035 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.4732 % Double Excitation Contribution : 3.5268 % ||T1||/||T2|| : 5.2302 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 | 6 | | 0.693753 | | 3 2 | 1 1 | 3 | | 0.693753 | +-----------------------------------------------------------------------------+ | 4 1 2 2 | 1 2 1 1 | 7 8 | 112 | 0.078463 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9842 Printed all single excitations greater than 0.196442 Printed all double excitations greater than 0.037559 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= 0.849040 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.728578 19.825602 2 0.845247 23.000349 3 0.849046 23.103716 Converged root to diff. -0.000006 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -459.406485756424047 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 19.8256 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.9594 % Double Excitation Contribution : 99.0406 % ||T1||/||T2|| : 0.0984 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 | 6 | | -0.057251 | | 2 3 | 2 1 | 7 | | -0.038779 | | 3 2 | 1 1 | 3 | | -0.057251 | | 3 2 | 2 1 | 4 | | -0.038779 | +-----------------------------------------------------------------------------+ | 4 1 2 2 | 1 2 1 1 | 7 8 | 112 | 0.925388 | | 4 1 2 2 | 1 3 1 1 | 7 9 | 127 | -0.201664 | | 1 1 3 2 | 1 2 1 1 | 8 8 | 113 | -0.201664 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9733 Printed all single excitations greater than 0.019590 Printed all double excitations greater than 0.199038 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 23.0003 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.7270 % Double Excitation Contribution : 3.2730 % ||T1||/||T2|| : 5.4363 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 | 6 | | -0.695254 | | 3 2 | 1 1 | 3 | | 0.695254 | +-----------------------------------------------------------------------------+ | 1 2 3 1 | 4 1 1 1 | 11 1 | 11 | -0.038179 | | 1 2 3 1 | 8 1 1 1 | 15 1 | 15 | 0.038179 | | 3 1 1 2 | 1 1 1 1 | 1 7 | 91 | -0.038179 | | 3 1 1 2 | 1 6 1 1 | 1 12 | 166 | -0.038179 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9862 Printed all single excitations greater than 0.196700 Printed all double excitations greater than 0.036183 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 23.1037 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.4714 % Double Excitation Contribution : 3.5286 % ||T1||/||T2|| : 5.2288 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 | 6 | | 0.693746 | | 3 2 | 1 1 | 3 | | 0.693746 | +-----------------------------------------------------------------------------+ | 4 1 2 2 | 1 2 1 1 | 7 8 | 112 | 0.078582 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9842 Printed all single excitations greater than 0.196440 Printed all double excitations greater than 0.037569 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= 0.845247 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.728739 19.830006 2 0.845250 23.000434 Converged root to diff. -0.000003 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -459.410281301088787 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 19.8300 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.9606 % Double Excitation Contribution : 99.0394 % ||T1||/||T2|| : 0.0985 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 | 6 | | -0.057285 | | 2 3 | 2 1 | 7 | | -0.038805 | | 3 2 | 1 1 | 3 | | -0.057285 | | 3 2 | 2 1 | 4 | | -0.038805 | +-----------------------------------------------------------------------------+ | 4 1 2 2 | 1 2 1 1 | 7 8 | 112 | 0.925321 | | 4 1 2 2 | 1 3 1 1 | 7 9 | 127 | -0.201764 | | 1 1 3 2 | 1 2 1 1 | 8 8 | 113 | -0.201764 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9732 Printed all single excitations greater than 0.019602 Printed all double excitations greater than 0.199037 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 23.0004 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.7270 % Double Excitation Contribution : 3.2730 % ||T1||/||T2|| : 5.4363 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 | 6 | | -0.695254 | | 3 2 | 1 1 | 3 | | 0.695254 | +-----------------------------------------------------------------------------+ | 1 2 3 1 | 4 1 1 1 | 11 1 | 11 | -0.038179 | | 1 2 3 1 | 8 1 1 1 | 15 1 | 15 | 0.038179 | | 3 1 1 2 | 1 1 1 1 | 1 7 | 91 | -0.038179 | | 3 1 1 2 | 1 6 1 1 | 1 12 | 166 | -0.038179 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9862 Printed all single excitations greater than 0.196700 Printed all double excitations greater than 0.036183 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.728739 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.733427 19.957565 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.733427 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.733248 19.952706 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.733248 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.733255 19.952892 Converged root to diff. -0.000007 for root 1 in 4 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -459.522276419797265 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 19.9529 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.0492 % Double Excitation Contribution : 98.9508 % ||T1||/||T2|| : 0.1030 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 | 6 | | -0.060499 | | 2 3 | 2 1 | 7 | | -0.039617 | | 3 2 | 1 1 | 3 | | -0.060499 | | 3 2 | 2 1 | 4 | | -0.039617 | +-----------------------------------------------------------------------------+ | 4 1 2 2 | 1 2 1 1 | 7 8 | 112 | 0.923473 | | 4 1 2 2 | 1 3 1 1 | 7 9 | 127 | -0.204090 | | 1 1 3 2 | 1 2 1 1 | 8 8 | 113 | -0.204090 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9729 Printed all single excitations greater than 0.020486 Printed all double excitations greater than 0.198948 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 810 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= 0.851004 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.6724285960 18.2977128782 2 0.8095832467 22.0298807767 3 0.8480827217 23.0775047829 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -459.583103139006084 @@ 4 2 -459.445948488227373 @@ 4 3 -459.407449013226767 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 18.2977 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.6921 % Double Excitation Contribution (+/-): 0.3953 % / 97.9126 % ||T1||/||T2|| : 0.1312 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 | 6 | | -0.073011 | | 2 3 | 2 1 | 7 | | -0.055644 | | 3 2 | 1 1 | 3 | | 0.073011 | | 3 2 | 2 1 | 4 | | 0.055644 | +-----------------------------------------------------------------------------+ | 4 1 2 2 | 1 2 1 1 | 7 8 | (-) 112 | -0.921892 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9310 Printed all single excitations greater than 0.026016 Printed all double excitations greater than 0.198301 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 22.0299 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2732 % Double Excitation Contribution (+/-): 0.1023 % / 0.6245 % ||T1||/||T2|| : 11.6869 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 | 6 | | 0.703187 | | 3 2 | 1 1 | 3 | | 0.703187 | +-----------------------------------------------------------------------------+ | 1 2 3 1 | 8 1 1 1 | 15 1 | (-) 15 | -0.018283 | | 3 1 1 2 | 1 1 1 1 | 1 7 | (-) 91 | 0.018283 | | 4 1 2 2 | 1 6 1 1 | 7 12 | (-) 172 | -0.017672 | | 1 1 3 2 | 4 2 1 1 | 11 8 | (-) 116 | -0.017672 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9951 Printed all single excitations greater than 0.199272 Printed all double excitations greater than 0.017051 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 23.0775 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9346 % Double Excitation Contribution (+/-): 0.2198 % / 0.8456 % ||T1||/||T2|| : 9.6363 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 | 6 | | 0.702777 | | 3 2 | 1 1 | 3 | | -0.702777 | +-----------------------------------------------------------------------------+ | 4 1 2 2 | 1 2 1 1 | 7 8 | (-) 112 | -0.026307 | | 4 1 2 2 | 1 3 1 1 | 7 9 | (+) 127 | -0.030900 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9947 Printed all single excitations greater than 0.198932 Printed all double excitations greater than 0.020644 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= 0.848083 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.672559 18.301249 2 0.809585 22.029934 3 0.848085 23.077568 Converged root to diff. -0.000002 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -459.407446693229986 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 18.3012 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.6945 % Double Excitation Contribution (+/-): 0.3952 % / 97.9102 % ||T1||/||T2|| : 0.1313 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 | 6 | | -0.073097 | | 2 3 | 2 1 | 7 | | -0.055640 | | 3 2 | 1 1 | 3 | | 0.073097 | | 3 2 | 2 1 | 4 | | 0.055640 | +-----------------------------------------------------------------------------+ | 4 1 2 2 | 1 2 1 1 | 7 8 | (-) 112 | -0.921879 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9310 Printed all single excitations greater than 0.026035 Printed all double excitations greater than 0.198298 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 22.0299 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2732 % Double Excitation Contribution (+/-): 0.1023 % / 0.6245 % ||T1||/||T2|| : 11.6869 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 | 6 | | 0.703187 | | 3 2 | 1 1 | 3 | | 0.703187 | +-----------------------------------------------------------------------------+ | 1 2 3 1 | 8 1 1 1 | 15 1 | (-) 15 | -0.018283 | | 3 1 1 2 | 1 1 1 1 | 1 7 | (-) 91 | 0.018283 | | 4 1 2 2 | 1 6 1 1 | 7 12 | (-) 172 | -0.017672 | | 1 1 3 2 | 4 2 1 1 | 11 8 | (-) 116 | -0.017672 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9951 Printed all single excitations greater than 0.199272 Printed all double excitations greater than 0.017051 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 23.0776 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9345 % Double Excitation Contribution (+/-): 0.2198 % / 0.8457 % ||T1||/||T2|| : 9.6358 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 | 6 | | 0.702777 | | 3 2 | 1 1 | 3 | | -0.702777 | +-----------------------------------------------------------------------------+ | 4 1 2 2 | 1 2 1 1 | 7 8 | (-) 112 | -0.026328 | | 4 1 2 2 | 1 3 1 1 | 7 9 | (+) 127 | -0.030901 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9947 Printed all single excitations greater than 0.198932 Printed all double excitations greater than 0.020645 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= 0.809585 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.674244 18.347109 2 0.809610 22.030622 Converged root to diff. -0.000025 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -459.445921245602108 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 18.3471 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.7365 % Double Excitation Contribution (+/-): 0.3976 % / 97.8659 % ||T1||/||T2|| : 0.1329 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 | 6 | | -0.074236 | | 2 3 | 2 1 | 7 | | -0.056013 | | 3 2 | 1 1 | 3 | | 0.074236 | | 3 2 | 2 1 | 4 | | 0.056013 | +-----------------------------------------------------------------------------+ | 4 1 2 2 | 1 2 1 1 | 7 8 | (-) 112 | -0.921098 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9304 Printed all single excitations greater than 0.026355 Printed all double excitations greater than 0.198256 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 22.0306 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2732 % Double Excitation Contribution (+/-): 0.1023 % / 0.6245 % ||T1||/||T2|| : 11.6869 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 | 6 | | 0.703187 | | 3 2 | 1 1 | 3 | | 0.703187 | +-----------------------------------------------------------------------------+ | 1 2 3 1 | 8 1 1 1 | 15 1 | (-) 15 | -0.018283 | | 3 1 1 2 | 1 1 1 1 | 1 7 | (-) 91 | 0.018283 | | 4 1 2 2 | 1 6 1 1 | 7 12 | (-) 172 | -0.017672 | | 1 1 3 2 | 4 2 1 1 | 11 8 | (-) 116 | -0.017672 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9951 Printed all single excitations greater than 0.199272 Printed all double excitations greater than 0.017051 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.674244 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.679680 18.495041 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.679680 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.679478 18.489531 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.679478 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.679485 18.489735 Converged root to diff. -0.000007 for root 1 in 4 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -459.576046457121322 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 18.4897 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.8836 % Double Excitation Contribution (+/-): 0.4041 % / 97.7123 % ||T1||/||T2|| : 0.1386 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 | 6 | | -0.078266 | | 2 3 | 2 1 | 7 | | -0.057069 | | 3 2 | 1 1 | 3 | | 0.078266 | | 3 2 | 2 1 | 4 | | 0.057069 | +-----------------------------------------------------------------------------+ | 4 1 2 2 | 1 2 1 1 | 7 8 | (-) 112 | -0.918771 | | 4 1 2 2 | 1 3 1 1 | 7 9 | (-) 127 | 0.200498 | | 1 1 3 2 | 1 2 1 1 | 8 8 | (-) 113 | 0.200498 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9712 Printed all single excitations greater than 0.027449 Printed all double excitations greater than 0.198107 ******************************************************************************* ******************************************************************************* * * * * * SUMMARY OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* Total SCF energy: -460.0884941229 Total MP2 energy: -460.2365896348 Total CC2 energy: -460.2370204727 +=============================================================================+ | sym. | Exci. | CC2 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.4781394 | 13.01084 | 104939.476 | 97.63 | | ^1A1 | 2 | 0.8051631 | 21.90960 | 176712.880 | 97.47 | | ^1A1 | 3 | 0.8378526 | 22.79913 | 183887.385 | 92.08 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.3614307 | 9.83503 | 79324.869 | 99.54 | | ^3A1 | 2 | 0.6962878 | 18.94696 | 152817.515 | 99.51 | | ^3A1 | 3 | 0.7403078 | 20.14480 | 162478.790 | 99.49 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.2918376 | 7.94131 | 64050.953 | 97.30 | | ^1B1 | 2 | 0.6287305 | 17.10863 | 137990.395 | 97.02 | | ^1B1 | 3 | 0.8237672 | 22.41585 | 180795.999 | 97.87 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.2666859 | 7.25689 | 58530.795 | 99.28 | | ^3B1 | 2 | 0.6026120 | 16.39791 | 132258.050 | 99.12 | | ^3B1 | 3 | 0.7935311 | 21.59308 | 174159.950 | 99.44 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.2918376 | 7.94131 | 64050.953 | 97.30 | | ^1B2 | 2 | 0.6287305 | 17.10863 | 137990.395 | 97.02 | | ^1B2 | 3 | 0.8237672 | 22.41585 | 180795.999 | 97.87 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.2666859 | 7.25689 | 58530.795 | 99.28 | | ^3B2 | 2 | 0.6026120 | 16.39791 | 132258.050 | 99.12 | | ^3B2 | 3 | 0.7935311 | 21.59308 | 174159.950 | 99.44 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.8551983 | 23.27113 | 187694.327 | 98.53 | | ^1A2 | 2 | 0.8562159 | 23.29882 | 187917.672 | 98.51 | | ^1A2 | 3 | 0.9270713 | 25.22689 | 203468.634 | 98.45 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.8166475 | 22.22211 | 179233.408 | 99.63 | | ^3A2 | 2 | 0.8582073 | 23.35301 | 188354.735 | 99.56 | | ^3A2 | 3 | 0.8895065 | 24.20470 | 195224.105 | 99.63 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -459.7588810364 2 ^1A1 -459.4318573420 3 ^1A1 -459.3991678912 1 ^3A1 -459.8755897720 2 ^3A1 -459.5407326360 3 ^3A1 -459.4967126263 1 ^1B1 -459.9451828568 2 ^1B1 -459.6082899678 3 ^1B1 -459.4132532792 1 ^3B1 -459.9703345442 2 ^3B1 -459.6344084506 3 ^3B1 -459.4434893447 1 ^1B2 -459.9451828568 2 ^1B2 -459.6082899678 3 ^1B2 -459.4132532792 1 ^3B2 -459.9703345442 2 ^3B2 -459.6344084506 3 ^3B2 -459.4434893447 1 ^1A2 -459.3818221880 2 ^1A2 -459.3808045525 3 ^1A2 -459.3099491542 1 ^3A2 -459.4203729706 2 ^3A2 -459.3788131478 3 ^3A2 -459.3475139919 Total SCF energy: -460.0884941229 Total RSTAR energy: -460.2370204727 Total CCSD energy: -460.2530722821 +=============================================================================+ | sym. | Exci. | CCSD Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.4744353 | 12.91004 | 104126.503 | 96.16 | | ^1A1 | 2 | 0.7526609 | 20.48095 | 165189.976 | 68.57 | | ^1A1 | 3 | 0.7990875 | 21.74428 | 175379.425 | 95.23 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.3601652 | 9.80059 | 79047.122 | 99.33 | | ^3A1 | 2 | 0.6931939 | 18.86276 | 152138.468 | 99.20 | | ^3A1 | 3 | 0.7252651 | 19.73547 | 159177.290 | 98.00 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.2868185 | 7.80473 | 62949.377 | 95.31 | | ^1B1 | 2 | 0.6219213 | 16.92334 | 136495.950 | 95.18 | | ^1B1 | 3 | 0.8113006 | 22.07661 | 178059.901 | 89.60 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.2638913 | 7.18085 | 57917.438 | 98.92 | | ^3B1 | 2 | 0.5979402 | 16.27078 | 131232.697 | 98.78 | | ^3B1 | 3 | 0.7800310 | 21.22572 | 171197.022 | 93.80 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.2868185 | 7.80473 | 62949.377 | 95.31 | | ^1B2 | 2 | 0.6219213 | 16.92334 | 136495.950 | 95.18 | | ^1B2 | 3 | 0.8113006 | 22.07661 | 178059.901 | 89.60 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.2638913 | 7.18085 | 57917.438 | 98.92 | | ^3B2 | 2 | 0.5979402 | 16.27078 | 131232.697 | 98.78 | | ^3B2 | 3 | 0.7800310 | 21.22572 | 171197.022 | 93.80 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.8171442 | 22.23562 | 179342.421 | 11.68 | | ^1A2 | 2 | 0.8475245 | 23.06232 | 186010.134 | 96.92 | | ^1A2 | 3 | 0.8538206 | 23.23364 | 187391.950 | 90.72 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.7642220 | 20.79554 | 167727.345 | 8.62 | | ^3A2 | 2 | 0.8119827 | 22.09517 | 178209.609 | 99.33 | | ^3A2 | 3 | 0.8510042 | 23.15700 | 186773.832 | 98.86 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -459.7786370221 2 ^1A1 -459.5004113628 3 ^1A1 -459.4539848167 1 ^3A1 -459.8929070923 2 ^3A1 -459.5598784125 3 ^3A1 -459.5278071783 1 ^1B1 -459.9662538134 2 ^1B1 -459.6311509693 3 ^1B1 -459.4417716707 1 ^3B1 -459.9891810143 2 ^3B1 -459.6551321124 3 ^3B1 -459.4730412465 1 ^1B2 -459.9662538134 2 ^1B2 -459.6311509693 3 ^1B2 -459.4417716707 1 ^3B2 -459.9891810143 2 ^3B2 -459.6551321124 3 ^3B2 -459.4730412465 1 ^1A2 -459.4359280805 2 ^1A2 -459.4055477441 3 ^1A2 -459.3992517267 1 ^3A2 -459.4888502590 2 ^3A2 -459.4410895519 3 ^3A2 -459.4020680797 Total SCF energy: -460.0884941229 Total RSTAR energy: -460.2530722821 Total CC3 energy: -460.2555317350 +=============================================================================+ | sym. | Exci. | CC3 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.4722493 | 12.85056 | 103646.737 | 95.70 | | ^1A1 | 2 | 0.7218607 | 19.64283 | 158430.114 | 48.74 | | ^1A1 | 3 | 0.7957246 | 21.65277 | 174641.361 | 94.44 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.3597670 | 9.78976 | 78959.721 | 99.28 | | ^3A1 | 2 | 0.6916299 | 18.82021 | 151795.226 | 99.11 | | ^3A1 | 3 | 0.7228525 | 19.66982 | 158647.784 | 97.55 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.2844007 | 7.73894 | 62418.746 | 94.65 | | ^1B1 | 2 | 0.6195425 | 16.85861 | 135973.861 | 94.45 | | ^1B1 | 3 | 0.7942839 | 21.61356 | 174325.162 | 40.38 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.2621505 | 7.13348 | 57535.394 | 98.78 | | ^3B1 | 2 | 0.5960617 | 16.21966 | 130820.428 | 98.55 | | ^3B1 | 3 | 0.7466438 | 20.31721 | 163869.370 | 44.94 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.2844007 | 7.73894 | 62418.746 | 94.65 | | ^1B2 | 2 | 0.6195425 | 16.85861 | 135973.861 | 94.45 | | ^1B2 | 3 | 0.7942839 | 21.61356 | 174325.162 | 40.38 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.2621505 | 7.13348 | 57535.394 | 98.78 | | ^3B2 | 2 | 0.5960617 | 16.21966 | 130820.428 | 98.55 | | ^3B2 | 3 | 0.7466438 | 20.31721 | 163869.370 | 44.94 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.7332553 | 19.95289 | 160930.939 | 1.05 | | ^1A2 | 2 | 0.8452504 | 23.00043 | 185511.026 | 96.73 | | ^1A2 | 3 | 0.8490460 | 23.10372 | 186344.051 | 96.47 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.6794853 | 18.48973 | 149129.779 | 1.88 | | ^3A2 | 2 | 0.8096105 | 22.03062 | 177688.962 | 99.27 | | ^3A2 | 3 | 0.8480850 | 23.07757 | 186133.150 | 98.93 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -459.7832824511 2 ^1A1 -459.5336710160 3 ^1A1 -459.4598071387 1 ^3A1 -459.8957647717 2 ^3A1 -459.5639017889 3 ^3A1 -459.5326792370 1 ^1B1 -459.9711309989 2 ^1B1 -459.6359892342 3 ^1B1 -459.4612478483 1 ^3B1 -459.9933811900 2 ^3B1 -459.6594700010 3 ^3B1 -459.5088879396 1 ^1B2 -459.9711309989 2 ^1B2 -459.6359892342 3 ^1B2 -459.4612478483 1 ^3B2 -459.9933811900 2 ^3B2 -459.6594700010 3 ^3B2 -459.5088879396 1 ^1A2 -459.5222764198 2 ^1A2 -459.4102813011 3 ^1A2 -459.4064857564 1 ^3A2 -459.5760464571 2 ^3A2 -459.4459212456 3 ^3A2 -459.4074466932 1 a.u. = 27.21138 eV. 1 a.u. = 219474.62934 cm-1. ******************************************************************************* ******************************************************************************* * * * * * END OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* CPU and wall time for CC : 175.405 73.101 Date and time (Linux) : Thu Jan 16 08:11:08 2020 Host name : nazare094.cluster .-------------------------------------. | End of Coupled Cluster Section (CC) | `-------------------------------------' Total CPU time used in DALTON: 2 minutes 56 seconds Total wall time used in DALTON: 1 minute 13 seconds Date and time (Linux) : Thu Jan 16 08:11:08 2020 Host name : nazare094.cluster