************************************************************************ *************** 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 08:11:26 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 3.200 ******************************************************************* *********** 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 0.08964252 Isotope 1 1 : 0.00000000 0.00000000 -3.11035748 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 -3.1103574821 Cl : 4 x 0.0000000000 5 y 0.0000000000 6 z 0.0896425179 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 : 1.693367 0.000000 Max interatomic separation is 1.6934 Angstrom ( 3.2000 Bohr) between atoms 2 and 1, "Cl " and "H ". Min HX interatomic separation is 1.6934 Angstrom ( 3.2000 Bohr) Bond distances (Angstrom): -------------------------- atom 1 atom 2 distance ------ ------ -------- bond distance: Cl H 1.693367 Principal moments of inertia (u*A**2) and principal axes -------------------------------------------------------- IA 0.000000 0.000000 0.000000 1.000000 IB 2.808974 0.000000 1.000000 0.000000 IC 2.808974 1.000000 0.000000 0.000000 Rotational constants -------------------- @ The molecule is linear. B = 179915.89 MHz ( 6.001348 cm-1) @ Nuclear repulsion energy : 5.312500000000 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 -1.58643468 -4.03231449 -13.45035333 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: 0.08 seconds Total wall time used in HERMIT: 0.04 seconds .----------------------------------. | End of Integral Section (HERMIT) | `----------------------------------' .--------------------------------------------. | Starting in Wave Function Section (SIRIUS) | `--------------------------------------------' NCCEXCI for singlet: 3 3 3 3 NCCEXCI for triplet: 3 3 3 3 *** Output from Huckel module : Using EWMO model: T Using EHT model: F Number of Huckel orbitals each symmetry: 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 -104.884261 -10.683930 -8.072345 -2.413481 -0.667091 -0.326678 -0.222224 -0.184797 -0.021341 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 08:11:26 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 -459.976140134 9.66D-01 -4.60D+02 5 2 2 0 Virial theorem: -V/T = 2.003950 @ MULPOP H 0.04; Cl -0.04; 1 Level shift: doubly occupied orbital energies shifted by -2.00D-01 ----------------------------------------------------------------------------- @ 2 -460.027116756 2.00D-01 -5.10D-02 5 2 2 0 Virial theorem: -V/T = 2.000251 @ MULPOP H 0.18; Cl -0.18; 2 Level shift: doubly occupied orbital energies shifted by -5.00D-02 ----------------------------------------------------------------------------- @ 3 -460.030561760 5.73D-02 -3.45D-03 5 2 2 0 Virial theorem: -V/T = 2.001094 @ MULPOP H 0.20; Cl -0.20; 3 Level shift: doubly occupied orbital energies shifted by -2.50D-02 ----------------------------------------------------------------------------- @ 4 -460.030924575 1.29D-02 -3.63D-04 5 2 2 0 Virial theorem: -V/T = 2.000862 @ MULPOP H 0.22; Cl -0.22; ----------------------------------------------------------------------------- @ 5 -460.030955559 2.86D-03 -3.10D-05 5 2 2 0 Virial theorem: -V/T = 2.000881 @ MULPOP H 0.23; Cl -0.23; ----------------------------------------------------------------------------- @ 6 -460.030956926 6.15D-04 -1.37D-06 5 2 2 0 Virial theorem: -V/T = 2.000888 @ MULPOP H 0.23; Cl -0.23; ----------------------------------------------------------------------------- @ 7 -460.030956968 4.75D-05 -4.20D-08 5 2 2 0 Virial theorem: -V/T = 2.000889 @ MULPOP H 0.23; Cl -0.23; ----------------------------------------------------------------------------- @ 8 -460.030956969 8.46D-06 -2.82D-10 5 2 2 0 Virial theorem: -V/T = 2.000889 @ MULPOP H 0.23; Cl -0.23; ----------------------------------------------------------------------------- @ 9 -460.030956969 8.45D-07 -7.73D-12 5 2 2 0 @ *** DIIS converged in 9 iterations ! @ Converged SCF energy, gradient: -460.030956968629 8.45D-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 -104.86044525 -10.57659545 -8.04487195 -1.06512632 -0.53708097 0.03522221 0.54280980 0.72355131 0.81972929 0.98759889 1.06827382 1.97392606 3.14896654 2 B1 -8.04156028 -0.46394418 0.75187016 0.93656156 1.51904999 3 B2 -8.04156028 -0.46394418 0.75187016 0.93656156 1.51904999 4 A2 0.98759889 E(LUMO) : 0.03522221 au (symmetry 1) - E(HOMO) : -0.46394418 au (symmetry 2) ------------------------------------------ gap : 0.49916639 au --- Writing SIRIFC interface file CPU and wall time for SCF : 0.019 0.006 .-----------------------------------. | --- Final results from SIRIUS --- | `-----------------------------------' @ Spin multiplicity: 1 @ Spatial symmetry: 1 ( irrep A1 in C2v ) @ Total charge of molecule: 0 @ Final HF energy: -460.030956968629 @ Nuclear repulsion: 5.312500000000 @ Electronic energy: -465.343456968629 @ Final gradient norm: 0.000000844610 Date and time (Linux) : Thu Jan 16 08:11:26 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 -0.0002 0.1429 0.5683 0.5467 1.9944 2 H :s -0.0000 -0.0004 0.0003 -0.0486 -0.0823 0.6509 -2.3405 3 H :pz 0.0000 0.0000 -0.0002 0.0143 0.0345 -0.0106 0.0479 4 Cl :s 1.0000 0.0000 0.0000 -0.0009 0.0001 0.0071 0.0004 5 Cl :s 0.0001 -1.0012 0.0042 -0.0078 -0.0055 0.0379 -0.0020 6 Cl :s 0.0008 -0.0082 -0.0022 0.9546 -0.1973 -0.1535 0.0064 7 Cl :s 0.0002 -0.0017 0.0006 0.0139 -0.0505 -0.3544 0.2404 8 Cl :pz -0.0000 0.0046 1.0001 0.0018 0.0052 -0.0079 0.0082 9 Cl :pz 0.0000 0.0008 0.0001 -0.0225 -0.7276 0.5638 0.2449 10 Cl :pz -0.0000 -0.0009 -0.0011 0.0011 0.0251 0.3533 -0.2935 11 Cl :dxx -0.0003 0.0027 0.0004 -0.0015 -0.0098 -0.0020 -0.0646 12 Cl :dyy -0.0003 0.0027 0.0004 -0.0015 -0.0098 -0.0020 -0.0646 13 Cl :dzz -0.0003 0.0027 0.0002 0.0056 0.0346 0.0352 0.1746 Orbital 8 9 10 11 12 13 1 H :s -0.1190 -0.2728 -0.0000 0.9959 0.2623 0.0330 2 H :s 0.1579 0.9793 0.0000 -0.5596 0.4604 -0.2482 3 H :pz -0.1030 0.1884 0.0000 -0.2665 1.1352 0.0748 4 Cl :s 0.1264 0.1342 0.0000 0.0524 0.0619 0.0074 5 Cl :s 0.8148 0.8636 0.0000 0.3466 0.3759 0.6669 6 Cl :s 1.9850 1.9751 0.0000 0.8478 0.5944 3.7475 7 Cl :s -2.8639 -3.1921 -0.0000 -1.1704 -1.5325 0.1486 8 Cl :pz 0.1255 -0.1353 -0.0000 -0.1038 -0.0253 0.0145 9 Cl :pz 1.1802 -1.1786 -0.0000 -0.9248 0.0609 0.1076 10 Cl :pz -1.3539 1.6866 0.0000 1.1320 0.5906 -0.1997 11 Cl :dxx 0.1901 0.0530 -0.5000 0.2609 0.2857 -1.0366 12 Cl :dyy 0.1901 0.0530 0.5000 0.2609 0.2857 -1.0366 13 Cl :dzz 0.1154 0.3962 0.0000 -0.3638 -0.2710 -1.0306 Molecular orbitals for symmetry species 2 (B1 ) ------------------------------------------------ Orbital 1 2 3 4 5 1 H :px -0.0001 -0.0127 0.0710 -0.2549 0.9804 2 Cl :px 0.9999 0.0006 -0.1898 -0.0185 0.0311 3 Cl :px -0.0031 -0.9731 -1.8002 -0.1440 0.2079 4 Cl :px 0.0011 -0.0293 2.0417 0.2050 -0.3499 5 Cl :dxz -0.0002 0.0087 -0.0465 0.9418 0.3459 Molecular orbitals for symmetry species 3 (B2 ) ------------------------------------------------ Orbital 1 2 3 4 5 1 H :py -0.0001 -0.0127 0.0710 -0.2549 0.9804 2 Cl :py 0.9999 0.0006 -0.1898 -0.0185 0.0311 3 Cl :py -0.0031 -0.9731 -1.8002 -0.1440 0.2079 4 Cl :py 0.0011 -0.0293 2.0417 0.2050 -0.3499 5 Cl :dyz -0.0002 0.0087 -0.0465 0.9418 0.3459 Molecular orbitals for symmetry species 4 (A2 ) ------------------------------------------------ Orbital 1 1 Cl :dxy 1.0000 Total CPU time used in SIRIUS : 0.04 seconds Total wall time used in SIRIUS : 0.01 seconds Date and time (Linux) : Thu Jan 16 08:11:26 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 -104.8604 Freezing HF-orbital 2 of symmetry 1 and with orbital energy -10.5766 Freezing HF-orbital 3 of symmetry 1 and with orbital energy -8.0449 Freezing HF-orbital 19 of symmetry 3 and with orbital energy -8.0416 Freezing HF-orbital 14 of symmetry 2 and with orbital energy -8.0416 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 : -460.1839583775067695 Iter. 1: Coupled cluster CC2 energy : -460.1839412228708852 Iter. 2: Coupled cluster CC2 energy : -460.1847810092579607 Iter. 3: Coupled cluster CC2 energy : -460.1848964296879672 Iter. 4: Coupled cluster CC2 energy : -460.1848928188271088 Iter. 5: Coupled cluster CC2 energy : -460.1848928954221378 Iter. 6: Coupled cluster CC2 energy : -460.1848928396930773 Iter. 7: Coupled cluster CC2 energy : -460.1848928330286412 CC2 energy converged to within 0.10D-07 is -460.184892833029 Final 2-norm of the CC vector function: 2.46799971D-06 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -460.0309569686 Total MP2 energy: -460.1839583775 Total CC2 energy: -460.1848928330 +--------------------------------------------+ ! 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.303 Start vector guessed from diagonal ... selected element no.431 SYMMETRY CLASS NR. 1 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3691225201 10.0443347139 2 0.6962647822 18.9463285001 3 0.7997239679 21.7615961532 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -459.815770312969789 @@ 1 2 -459.488628050835132 @@ 1 3 -459.385168865101548 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.0443 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.6484 % Double Excitation Contribution : 2.3516 % ||T1||/||T2|| : 6.4439 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 | | 0.977067 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 1 | 9 1 | 37 | 0.039196 | | 1 1 1 1 | 1 1 2 2 | 9 9 | 45 | -0.067720 | | 1 1 1 1 | 3 1 2 2 | 11 9 | 64 | -0.032043 | | 1 1 1 1 | 6 1 2 2 | 14 9 | 100 | -0.041946 | | 2 1 2 1 | 2 1 1 1 | 18 1 | 154 | 0.034630 | | 3 1 3 1 | 2 1 1 1 | 21 1 | 211 | 0.034630 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9828 Printed all single excitations greater than 0.197634 Printed all double excitations greater than 0.030670 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.9463 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.4222 % Double Excitation Contribution : 10.5778 % ||T1||/||T2|| : 2.9075 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 | | 0.922030 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 1 | 9 1 | 37 | -0.164486 | | 1 1 1 1 | 1 1 2 2 | 9 9 | 45 | 0.113165 | | 1 1 1 1 | 2 1 2 2 | 10 9 | 54 | 0.068533 | | 1 1 2 2 | 5 1 1 1 | 11 7 | 315 | -0.066984 | | 4 1 3 2 | 1 1 1 1 | 15 7 | 365 | 0.066984 | | 1 4 3 2 | 1 1 1 1 | 8 7 | 408 | 0.066984 | | 1 1 3 3 | 5 1 1 1 | 12 8 | 447 | 0.066984 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9553 Printed all single excitations greater than 0.189127 Printed all double excitations greater than 0.065047 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 21.7616 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.1781 % Double Excitation Contribution : 4.8219 % ||T1||/||T2|| : 4.4428 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 | | -0.952645 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 10 9 | 54 | 0.160695 | | 1 1 1 1 | 6 1 2 2 | 14 9 | 100 | 0.058550 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9679 Printed all single excitations greater than 0.195119 Printed all double excitations greater than 0.043918 -------------------------- 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. 1 SYMMETRY CLASS NR. 1 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1832993092 4.9878279273 2 0.6405763026 17.4309678856 3 0.7097523077 19.3133427400 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -460.001593523856798 @@ 1 2 -459.544316530436504 @@ 1 3 -459.475140525282200 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.9878 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.6484 % Double Excitation Contribution (+/-): 0.0889 % / 0.2627 % ||T1||/||T2|| : 16.8343 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 | | 0.979211 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 1 | 9 1 | (-) 37 | 0.015994 | | 1 1 1 1 | 2 1 2 1 | 10 1 | (-) 46 | 0.014047 | | 1 1 1 1 | 6 1 2 2 | 14 9 | (-) 100 | 0.015689 | | 2 1 2 1 | 2 1 1 1 | 18 1 | (-) 154 | 0.015043 | | 3 1 3 1 | 2 1 1 1 | 21 1 | (-) 211 | 0.015043 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9798 Printed all single excitations greater than 0.199648 Printed all double excitations greater than 0.011860 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.4310 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6642 % Double Excitation Contribution (+/-): 0.1007 % / 1.2351 % ||T1||/||T2|| : 8.5944 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 | | 0.925789 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 1 | 9 1 | (-) 37 | -0.043914 | | 2 1 2 1 | 2 1 1 2 | 18 9 | (-) 162 | 0.024197 | | 3 1 3 1 | 2 1 1 2 | 21 9 | (-) 219 | 0.024197 | | 1 1 2 2 | 5 1 1 1 | 11 7 | (-) 315 | -0.028995 | | 4 1 3 2 | 1 1 1 1 | 15 7 | (-) 365 | 0.028995 | | 1 4 3 2 | 1 1 1 1 | 8 7 | (-) 408 | -0.028995 | | 1 1 3 3 | 5 1 1 1 | 12 8 | (-) 447 | 0.028995 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9293 Printed all single excitations greater than 0.198660 Printed all double excitations greater than 0.023115 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.3133 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4453 % Double Excitation Contribution (+/-): 0.1321 % / 0.4227 % ||T1||/||T2|| : 13.3889 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 | | 0.978038 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 1 | 10 1 | (+) 46 | -0.016549 | | 1 1 1 1 | 1 2 2 1 | 9 2 | (-) 38 | 0.019450 | | 1 1 1 1 | 2 1 2 2 | 10 9 | (-) 54 | 0.029483 | | 1 1 1 1 | 3 2 2 2 | 11 10 | (-) 65 | -0.015100 | | 2 1 2 1 | 2 2 1 1 | 18 2 | (-) 155 | 0.015344 | | 2 1 2 1 | 1 2 1 2 | 17 10 | (-) 146 | 0.015282 | | 3 1 3 1 | 2 2 1 1 | 21 2 | (-) 212 | 0.015344 | | 3 1 3 1 | 1 2 1 2 | 20 10 | (-) 200 | 0.015282 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9794 Printed all single excitations greater than 0.199444 Printed all double excitations greater than 0.014896 ******************************************************************************* -------------------------- 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.156 SYMMETRY CLASS NR. 2 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1749608552 4.7609270518 2 0.6708652279 18.2551714693 3 0.8219900712 22.3674876444 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -460.009931977856183 @@ 2 2 -459.514027605134004 @@ 2 3 -459.362902761821715 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.7609 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.7904 % Double Excitation Contribution : 4.2096 % ||T1||/||T2|| : 4.7703 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 | | 0.972243 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 2 2 2 | 6 10 | 141 | -0.143138 | | 1 1 2 1 | 1 2 1 2 | 7 10 | 142 | -0.045237 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9838 Printed all single excitations greater than 0.195745 Printed all double excitations greater than 0.041034 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.2552 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.8190 % Double Excitation Contribution : 6.1810 % ||T1||/||T2|| : 3.8960 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 | | 0.960215 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 4 2 2 | 6 12 | 171 | 0.059717 | | 1 1 2 1 | 7 3 1 2 | 13 11 | 163 | -0.178111 | | 1 1 2 1 | 8 3 1 2 | 14 11 | 164 | -0.070331 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9809 Printed all single excitations greater than 0.193720 Printed all double excitations greater than 0.049723 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 22.3675 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.6866 % Double Excitation Contribution : 2.3134 % ||T1||/||T2|| : 6.4981 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 | | -0.980258 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 2 2 2 | 6 10 | 141 | 0.051090 | | 1 1 2 1 | 6 4 1 2 | 12 12 | 177 | 0.035691 | | 1 1 2 1 | 8 5 1 2 | 14 13 | 194 | -0.035711 | | 1 1 2 1 | 7 7 1 2 | 13 15 | 223 | 0.034800 | | 1 3 2 3 | 5 2 1 1 | 11 21 | 311 | -0.034800 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9841 Printed all single excitations greater than 0.197673 Printed all double excitations greater than 0.030420 ******************************************************************************* -------------------------- 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.606 SYMMETRY CLASS NR. 2 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1536470112 4.1809478551 2 0.6613556698 17.9964032316 3 0.7847771304 21.3548720134 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -460.031245821804134 @@ 2 2 -459.523537163182596 @@ 2 3 -459.400115702671030 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.1809 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0186 % Double Excitation Contribution (+/-): 0.1619 % / 0.8195 % ||T1||/||T2|| : 10.0446 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 | | 0.985914 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 2 2 2 | 6 10 | (-) 141 | 0.059463 | | 1 1 2 1 | 1 2 1 2 | 7 10 | (-) 142 | 0.021785 | | 1 1 2 1 | 8 2 1 2 | 14 10 | (-) 149 | -0.022327 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9882 Printed all single excitations greater than 0.199016 Printed all double excitations greater than 0.019813 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.9964 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0129 % Double Excitation Contribution (+/-): 0.6036 % / 1.3835 % ||T1||/||T2|| : 7.0232 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 | | 0.970461 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 7 3 1 2 | 13 11 | (+) 163 | -0.065046 | | 1 1 2 1 | 7 3 1 2 | 13 11 | (-) 163 | 0.085819 | | 1 1 2 1 | 8 3 1 2 | 14 11 | (-) 164 | 0.032650 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9770 Printed all single excitations greater than 0.198003 Printed all double excitations greater than 0.028193 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 21.3549 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3201 % Double Excitation Contribution (+/-): 0.1595 % / 0.5204 % ||T1||/||T2|| : 12.0863 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 | | 0.974468 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 2 2 2 | 6 10 | (-) 141 | 0.032580 | | 1 1 2 1 | 7 3 1 2 | 13 11 | (+) 163 | 0.018509 | | 1 1 2 1 | 6 4 1 2 | 12 12 | (-) 177 | 0.016737 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9753 Printed all single excitations greater than 0.199319 Printed all double excitations greater than 0.016491 ******************************************************************************* -------------------------- 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.178 SYMMETRY CLASS NR. 3 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1749608552 4.7609270518 2 0.6708652279 18.2551714693 3 0.8219900712 22.3674876444 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -460.009931977856183 @@ 3 2 -459.514027605134004 @@ 3 3 -459.362902761821715 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.7609 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.7904 % Double Excitation Contribution : 4.2096 % ||T1||/||T2|| : 4.7703 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 | | 0.972243 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 6 3 1 2 | 13 11 | 163 | -0.143138 | | 1 1 3 1 | 7 3 1 2 | 14 11 | 164 | -0.045237 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9838 Printed all single excitations greater than 0.195745 Printed all double excitations greater than 0.041034 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.2552 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.8190 % Double Excitation Contribution : 6.1810 % ||T1||/||T2|| : 3.8960 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 | | 0.960215 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 5 2 2 | 5 13 | 185 | -0.178111 | | 3 1 1 1 | 3 5 2 2 | 6 13 | 186 | -0.070331 | | 3 1 1 1 | 1 6 1 2 | 1 14 | 196 | 0.059717 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9809 Printed all single excitations greater than 0.193720 Printed all double excitations greater than 0.049723 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 22.3675 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.6866 % Double Excitation Contribution : 2.3134 % ||T1||/||T2|| : 6.4981 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 | | -0.980258 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 6 2 2 | 4 14 | 199 | 0.035691 | | 1 1 3 1 | 8 1 1 2 | 15 9 | 135 | -0.034800 | | 1 1 3 1 | 6 3 1 2 | 13 11 | 163 | 0.051090 | | 1 1 3 1 | 2 7 1 2 | 9 15 | 219 | -0.035711 | | 3 2 1 2 | 2 1 2 1 | 5 17 | 245 | -0.034800 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9841 Printed all single excitations greater than 0.197673 Printed all double excitations greater than 0.030420 ******************************************************************************* -------------------------- 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.628 SYMMETRY CLASS NR. 3 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1536470112 4.1809478551 2 0.6613556698 17.9964032316 3 0.7847771304 21.3548720134 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -460.031245821804134 @@ 3 2 -459.523537163182596 @@ 3 3 -459.400115702671030 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.1809 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0186 % Double Excitation Contribution (+/-): 0.1619 % / 0.8195 % ||T1||/||T2|| : 10.0446 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 | | 0.985914 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 6 3 1 2 | 13 11 | (-) 163 | 0.059463 | | 1 1 3 1 | 7 3 1 2 | 14 11 | (-) 164 | 0.021785 | | 1 1 3 1 | 2 4 1 2 | 9 12 | (-) 174 | -0.022327 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9882 Printed all single excitations greater than 0.199016 Printed all double excitations greater than 0.019813 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.9964 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0129 % Double Excitation Contribution (+/-): 0.6036 % / 1.3835 % ||T1||/||T2|| : 7.0232 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 | | 0.970461 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 5 2 2 | 5 13 | (+) 185 | -0.065046 | | 3 1 1 1 | 2 5 2 2 | 5 13 | (-) 185 | 0.085819 | | 3 1 1 1 | 3 5 2 2 | 6 13 | (-) 186 | 0.032650 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9770 Printed all single excitations greater than 0.198003 Printed all double excitations greater than 0.028193 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 21.3549 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3201 % Double Excitation Contribution (+/-): 0.1595 % / 0.5204 % ||T1||/||T2|| : 12.0863 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 | | 0.974468 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 5 2 2 | 5 13 | (+) 185 | 0.018509 | | 3 1 1 1 | 1 6 2 2 | 4 14 | (-) 199 | 0.016737 | | 1 1 3 1 | 6 3 1 2 | 13 11 | (-) 163 | 0.032580 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9753 Printed all single excitations greater than 0.199319 Printed all double excitations greater than 0.016491 ******************************************************************************* -------------------------- 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 0.8491776506 23.1072993133 2 0.8501405915 23.1335022676 3 0.9669365812 26.3116828167 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -459.335715182418198 @@ 4 2 -459.334752241534488 @@ 4 3 -459.217956251867065 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 23.1073 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4611 % Double Excitation Contribution : 1.5389 % ||T1||/||T2|| : 7.9988 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 | | -0.701495 | | 3 2 | 1 1 | 3 | | 0.701495 | +-----------------------------------------------------------------------------+ | 1 2 3 1 | 4 1 1 1 | 11 1 | 11 | -0.031383 | | 1 2 3 1 | 8 1 1 1 | 15 1 | 15 | 0.031383 | | 3 1 1 2 | 1 1 1 1 | 1 7 | 91 | -0.031383 | | 3 1 1 2 | 1 6 1 1 | 1 12 | 166 | -0.031383 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9940 Printed all single excitations greater than 0.198455 Printed all double excitations greater than 0.024811 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 23.1335 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2645 % Double Excitation Contribution : 1.7355 % ||T1||/||T2|| : 7.5247 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 | | 0.700844 | | 3 2 | 1 1 | 3 | | 0.700844 | +-----------------------------------------------------------------------------+ | 1 2 3 1 | 4 1 1 1 | 11 1 | 11 | -0.031359 | | 3 1 1 2 | 1 6 1 1 | 1 12 | 166 | 0.031359 | | 4 1 2 2 | 1 2 1 1 | 7 8 | 112 | -0.047543 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9933 Printed all single excitations greater than 0.198257 Printed all double excitations greater than 0.026348 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 26.3117 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.1164 % Double Excitation Contribution : 1.8836 % ||T1||/||T2|| : 7.2173 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 | | -0.699600 | | 3 2 | 2 1 | 4 | | 0.699600 | +-----------------------------------------------------------------------------+ | 1 2 3 1 | 4 2 1 1 | 11 2 | 26 | -0.033234 | | 1 2 3 1 | 8 2 1 1 | 15 2 | 30 | 0.033234 | | 3 1 1 2 | 2 1 1 1 | 2 7 | 92 | -0.033234 | | 3 1 1 2 | 2 6 1 1 | 2 12 | 167 | -0.033234 | | 4 1 2 2 | 1 1 1 1 | 7 7 | 97 | 0.035478 | | 4 1 2 2 | 1 6 1 1 | 7 12 | 172 | 0.035478 | | 1 1 3 2 | 4 2 1 1 | 11 8 | 116 | 0.035478 | | 1 1 3 2 | 8 2 1 1 | 15 8 | 120 | -0.035478 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9941 Printed all single excitations greater than 0.198107 Printed all double excitations greater than 0.027449 ******************************************************************************* -------------------------- 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 0.8110535183 22.0698889017 2 0.8522039565 23.1896492844 3 0.9264973380 25.2112750329 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -459.373839314714701 @@ 4 2 -459.332688876569932 @@ 4 3 -459.258395495062871 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 22.0699 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.6081 % Double Excitation Contribution (+/-): 0.0959 % / 0.2960 % ||T1||/||T2|| : 15.9431 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 | | 0.704254 | | 3 2 | 1 1 | 3 | | 0.704254 | +-----------------------------------------------------------------------------+ | 1 2 3 1 | 8 1 1 1 | 15 1 | (-) 15 | -0.014598 | | 3 1 1 2 | 1 1 1 1 | 1 7 | (-) 91 | 0.014598 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9962 Printed all single excitations greater than 0.199608 Printed all double excitations greater than 0.012520 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 23.1896 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4957 % Double Excitation Contribution (+/-): 0.0898 % / 0.4145 % ||T1||/||T2|| : 14.0468 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 | | 0.705196 | | 3 2 | 1 1 | 3 | | -0.705196 | +-----------------------------------------------------------------------------+ | 4 1 2 2 | 1 2 1 1 | 7 8 | (-) 112 | 0.024162 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9976 Printed all single excitations greater than 0.199495 Printed all double excitations greater than 0.014202 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 25.2113 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.5601 % Double Excitation Contribution (+/-): 0.0885 % / 0.3514 % ||T1||/||T2|| : 15.0442 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 | | 0.699746 | | 3 2 | 2 1 | 4 | | 0.699746 | +-----------------------------------------------------------------------------+ | 4 2 2 1 | 1 2 1 2 | 7 5 | (-) 67 | 0.014572 | | 1 2 3 1 | 8 2 1 1 | 15 2 | (-) 30 | -0.015689 | | 3 1 1 2 | 2 1 1 1 | 2 7 | (-) 92 | 0.015689 | | 3 1 1 2 | 2 2 2 1 | 5 8 | (-) 110 | -0.014572 | | 4 1 2 2 | 1 6 1 1 | 7 12 | (+) 172 | 0.015374 | | 4 1 2 2 | 1 6 1 1 | 7 12 | (-) 172 | 0.017156 | | 1 1 3 2 | 4 2 1 1 | 11 8 | (-) 116 | 0.017156 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9905 Printed all single excitations greater than 0.199560 Printed all double excitations greater than 0.013265 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 : -460.1848928330286412 Iter. 1: Coupled cluster CCSD energy : -460.1983912679270929 Iter. 2: Coupled cluster CCSD energy : -460.2031518197032369 Iter. 3: Coupled cluster CCSD energy : -460.2035300771901802 Iter. 4: Coupled cluster CCSD energy : -460.2035192836493138 Iter. 5: Coupled cluster CCSD energy : -460.2034994389514964 Iter. 6: Coupled cluster CCSD energy : -460.2035033742409382 Iter. 7: Coupled cluster CCSD energy : -460.2035029226927350 Iter. 8: Coupled cluster CCSD energy : -460.2035028886782584 Iter. 9: Coupled cluster CCSD energy : -460.2035029171578913 Iter. 10: Coupled cluster CCSD energy : -460.2035029327502116 Iter. 11: Coupled cluster CCSD energy : -460.2035029345888120 CCSD energy converged to within 0.10D-07 is -460.203502934589 Final 2-norm of the CC vector function: 1.51712949D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -460.0309569686 Total RSTAR energy: -460.1848928330 Total CCSD energy: -460.2035029346 +--------------------------------------------+ ! 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 0.3674810286 9.9996674588 2 0.5892656011 16.0347326743 3 0.6817487970 18.5513284499 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -459.836021906000610 @@ 1 2 -459.614237333451229 @@ 1 3 -459.521754137587891 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.9997 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.8049 % Double Excitation Contribution : 5.1951 % ||T1||/||T2|| : 4.2719 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 | | 0.960568 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 1 | 9 1 | 37 | 0.050714 | | 1 1 1 1 | 1 1 2 2 | 9 9 | 45 | -0.150184 | | 1 1 1 1 | 6 1 2 2 | 14 9 | 100 | -0.052667 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9750 Printed all single excitations greater than 0.194736 Printed all double excitations greater than 0.045585 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.0347 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 54.4170 % Double Excitation Contribution : 45.5830 % ||T1||/||T2|| : 1.0926 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 | | 0.695913 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 1 | 9 1 | 37 | -0.158541 | | 1 1 1 1 | 1 1 2 2 | 9 9 | 45 | 0.399264 | | 1 1 1 1 | 2 1 2 2 | 10 9 | 54 | 0.164154 | | 1 1 2 2 | 1 1 1 1 | 7 7 | 281 | -0.267213 | | 1 1 3 3 | 1 1 1 1 | 8 8 | 409 | -0.267213 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9157 Printed all single excitations greater than 0.147536 Printed all double excitations greater than 0.135030 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 18.5513 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 9.8688 % Double Excitation Contribution : 90.1312 % ||T1||/||T2|| : 0.3309 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 | | 0.170827 | | 1 1 | 2 2 | 10 | | -0.197810 | | 1 1 | 3 2 | 11 | | -0.066481 | | 1 1 | 6 2 | 14 | | -0.149995 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 2 | 9 9 | 45 | 0.577649 | | 1 1 2 2 | 1 1 1 1 | 7 7 | 281 | 0.450064 | | 1 1 3 3 | 1 1 1 1 | 8 8 | 409 | 0.450064 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9132 Printed all single excitations greater than 0.062829 Printed all double excitations greater than 0.189875 -------------------------- 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 0.1862335393 5.0676723915 2 0.6058914255 16.4871443698 3 0.7093450233 19.3022599673 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -460.017269395259802 @@ 1 2 -459.597611509051376 @@ 1 3 -459.494157911256764 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.0677 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.5137 % Double Excitation Contribution (+/-): 0.0917 % / 0.3946 % ||T1||/||T2|| : 14.3043 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 | | 0.978512 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 1 | 9 1 | (-) 37 | 0.018867 | | 1 1 1 1 | 2 1 2 1 | 10 1 | (-) 46 | 0.018179 | | 1 1 1 1 | 6 1 2 2 | 14 9 | (-) 100 | 0.015888 | | 2 1 2 1 | 2 1 1 1 | 18 1 | (-) 154 | 0.018550 | | 3 1 3 1 | 2 1 1 1 | 21 1 | (-) 211 | 0.018550 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9793 Printed all single excitations greater than 0.199513 Printed all double excitations greater than 0.013948 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.4871 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.8974 % Double Excitation Contribution (+/-): 0.1028 % / 3.9998 % ||T1||/||T2|| : 4.8348 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 | | 0.932036 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 1 | 9 1 | (-) 37 | -0.098124 | | 1 2 2 1 | 1 2 1 2 | 7 5 | (-) 279 | -0.049936 | | 1 1 2 2 | 5 1 1 1 | 11 7 | (-) 315 | -0.051604 | | 4 1 3 2 | 1 1 1 1 | 15 7 | (-) 365 | 0.051604 | | 1 3 3 1 | 1 2 1 2 | 8 5 | (-) 406 | -0.049936 | | 1 4 3 2 | 1 1 1 1 | 8 7 | (-) 408 | -0.051604 | | 1 1 3 3 | 5 1 1 1 | 12 8 | (-) 447 | 0.051604 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9455 Printed all single excitations greater than 0.195854 Printed all double excitations greater than 0.040510 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.3023 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9511 % Double Excitation Contribution (+/-): 0.1234 % / 0.9255 % ||T1||/||T2|| : 9.7128 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 | | 0.974830 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 2 2 1 | 9 2 | (-) 38 | 0.022477 | | 1 1 1 1 | 2 1 2 2 | 10 9 | (-) 54 | 0.057781 | | 1 1 1 1 | 4 1 2 2 | 12 9 | (-) 75 | -0.023130 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9771 Printed all single excitations greater than 0.198948 Printed all double excitations greater than 0.020483 ******************************************************************************* -------------------------- 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 0.1649372235 4.4881701600 2 0.6080007802 16.5445428291 3 0.6720739332 18.2880620134 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -460.038565711058311 @@ 2 2 -459.595502154422491 @@ 2 3 -459.531429001402785 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.4882 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.9493 % Double Excitation Contribution : 10.0507 % ||T1||/||T2|| : 2.9916 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 | | 0.941209 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 2 2 2 | 6 10 | 141 | -0.258608 | | 1 1 2 1 | 1 2 1 2 | 7 10 | 142 | -0.067905 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9784 Printed all single excitations greater than 0.189683 Printed all double excitations greater than 0.063406 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.5445 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 13.8615 % Double Excitation Contribution : 86.1385 % ||T1||/||T2|| : 0.4012 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 | | 0.266358 | | 1 2 | 2 1 | 8 | | -0.227369 | | 1 2 | 6 1 | 12 | | -0.114569 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 2 2 2 | 6 10 | 141 | 0.876256 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9506 Printed all single excitations greater than 0.074462 Printed all double excitations greater than 0.185622 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 18.2881 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 80.3993 % Double Excitation Contribution : 19.6007 % ||T1||/||T2|| : 2.0253 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 | | 0.888929 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 2 2 2 | 6 10 | 141 | 0.350778 | | 1 1 2 1 | 7 3 1 2 | 13 11 | 163 | -0.150160 | | 1 1 2 1 | 8 3 1 2 | 14 11 | 164 | -0.098660 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9724 Printed all single excitations greater than 0.179331 Printed all double excitations greater than 0.088545 ******************************************************************************* -------------------------- 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 0.1486641612 4.0453576075 2 0.5583711406 15.1940516392 3 0.6612703070 17.9940803893 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -460.054838773432493 @@ 2 2 -459.645131793967323 @@ 2 3 -459.542232627631506 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.0454 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8676 % Double Excitation Contribution (+/-): 0.1142 % / 2.0182 % ||T1||/||T2|| : 6.7747 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 | | 0.979553 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 2 2 2 | 6 10 | (-) 141 | 0.112985 | | 1 1 2 1 | 1 2 1 2 | 7 10 | (-) 142 | 0.034429 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9866 Printed all single excitations greater than 0.197856 Printed all double excitations greater than 0.029205 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.1941 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 24.8143 % Double Excitation Contribution (+/-): 1.6579 % / 73.5278 % ||T1||/||T2|| : 0.5745 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 | | 0.378170 | | 1 2 | 2 1 | 8 | | -0.210144 | | 1 2 | 6 1 | 12 | | -0.224570 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 2 2 2 | 6 10 | (-) 141 | -0.815748 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9503 Printed all single excitations greater than 0.099628 Printed all double excitations greater than 0.173419 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.9941 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.5759 % Double Excitation Contribution (+/-): 0.2252 % / 3.1988 % ||T1||/||T2|| : 5.3108 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 | | 0.961632 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 2 2 2 | 6 10 | (-) 141 | -0.113474 | | 1 1 2 1 | 7 3 1 2 | 13 11 | (-) 163 | 0.095219 | | 1 1 2 1 | 8 3 1 2 | 14 11 | (-) 164 | 0.043207 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9739 Printed all single excitations greater than 0.196546 Printed all double excitations greater than 0.037008 ******************************************************************************* -------------------------- 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 0.1649372235 4.4881701600 2 0.6080007802 16.5445428291 3 0.6720739332 18.2880620134 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -460.038565711058311 @@ 3 2 -459.595502154422547 @@ 3 3 -459.531429001402785 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.4882 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.9493 % Double Excitation Contribution : 10.0507 % ||T1||/||T2|| : 2.9916 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 | | 0.941209 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 6 3 1 2 | 13 11 | 163 | -0.258608 | | 1 1 3 1 | 7 3 1 2 | 14 11 | 164 | -0.067905 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9784 Printed all single excitations greater than 0.189683 Printed all double excitations greater than 0.063406 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.5445 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 13.8615 % Double Excitation Contribution : 86.1385 % ||T1||/||T2|| : 0.4012 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 | | 0.266358 | | 1 3 | 2 1 | 9 | | -0.227369 | | 1 3 | 6 1 | 13 | | -0.114569 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 6 3 1 2 | 13 11 | 163 | 0.876256 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9506 Printed all single excitations greater than 0.074462 Printed all double excitations greater than 0.185622 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 18.2881 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 80.3993 % Double Excitation Contribution : 19.6007 % ||T1||/||T2|| : 2.0253 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 | | 0.888929 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 5 2 2 | 5 13 | 185 | -0.150160 | | 3 1 1 1 | 3 5 2 2 | 6 13 | 186 | -0.098660 | | 1 1 3 1 | 6 3 1 2 | 13 11 | 163 | 0.350778 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9724 Printed all single excitations greater than 0.179331 Printed all double excitations greater than 0.088545 ******************************************************************************* -------------------------- 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 0.1486641612 4.0453576075 2 0.5583711406 15.1940516392 3 0.6612703070 17.9940803893 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -460.054838773432493 @@ 3 2 -459.645131793967323 @@ 3 3 -459.542232627631506 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.0454 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8676 % Double Excitation Contribution (+/-): 0.1142 % / 2.0182 % ||T1||/||T2|| : 6.7747 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 | | 0.979553 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 6 3 1 2 | 13 11 | (-) 163 | 0.112985 | | 1 1 3 1 | 7 3 1 2 | 14 11 | (-) 164 | 0.034429 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9866 Printed all single excitations greater than 0.197856 Printed all double excitations greater than 0.029205 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.1941 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 24.8143 % Double Excitation Contribution (+/-): 1.6579 % / 73.5278 % ||T1||/||T2|| : 0.5745 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 | | 0.378170 | | 1 3 | 2 1 | 9 | | -0.210144 | | 1 3 | 6 1 | 13 | | -0.224570 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 6 3 1 2 | 13 11 | (-) 163 | -0.815748 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9503 Printed all single excitations greater than 0.099628 Printed all double excitations greater than 0.173419 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.9941 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.5759 % Double Excitation Contribution (+/-): 0.2252 % / 3.1988 % ||T1||/||T2|| : 5.3108 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 | | 0.961632 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 5 2 2 | 5 13 | (-) 185 | 0.095219 | | 3 1 1 1 | 3 5 2 2 | 6 13 | (-) 186 | 0.043207 | | 1 1 3 1 | 6 3 1 2 | 13 11 | (-) 163 | -0.113474 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9739 Printed all single excitations greater than 0.196546 Printed all double excitations greater than 0.037008 ******************************************************************************* -------------------------- 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 0.6356546596 17.2970431665 2 0.8410180511 22.8852653152 3 0.8443535492 22.9760288365 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -459.567848275015763 @@ 4 2 -459.362484883517652 @@ 4 3 -459.359149385382921 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 17.2970 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.3793 % Double Excitation Contribution : 99.6207 % ||T1||/||T2|| : 0.0617 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 | | -0.034453 | | 2 3 | 2 1 | 7 | | -0.026574 | | 3 2 | 1 1 | 3 | | -0.034453 | | 3 2 | 2 1 | 4 | | -0.026574 | +-----------------------------------------------------------------------------+ | 4 1 2 2 | 1 2 1 1 | 7 8 | 112 | 0.955045 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9570 Printed all single excitations greater than 0.012318 Printed all double excitations greater than 0.199620 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 22.8853 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.6945 % Double Excitation Contribution : 3.3055 % ||T1||/||T2|| : 5.4086 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 | | -0.695314 | | 3 2 | 1 1 | 3 | | 0.695314 | +-----------------------------------------------------------------------------+ | 1 2 3 1 | 4 1 1 1 | 11 1 | 11 | -0.039729 | | 1 2 3 1 | 8 1 1 1 | 15 1 | 15 | 0.039729 | | 3 1 1 2 | 1 1 1 1 | 1 7 | 91 | -0.039729 | | 3 1 1 2 | 1 6 1 1 | 1 12 | 166 | -0.039729 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9865 Printed all single excitations greater than 0.196667 Printed all double excitations greater than 0.036362 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 22.9760 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.7379 % Double Excitation Contribution : 3.2621 % ||T1||/||T2|| : 5.4456 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 | | 0.695327 | | 3 2 | 1 1 | 3 | | 0.695327 | +-----------------------------------------------------------------------------+ | 1 2 3 1 | 4 1 1 1 | 11 1 | 11 | -0.038046 | | 3 1 1 2 | 1 6 1 1 | 1 12 | 166 | 0.038046 | | 4 1 2 2 | 1 2 1 1 | 7 8 | 112 | 0.040212 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9856 Printed all single excitations greater than 0.196711 Printed all double excitations greater than 0.036123 ******************************************************************************* -------------------------- 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 0.5800180416 15.7830937792 2 0.8057422509 21.9253619636 3 0.8437711999 22.9601823069 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -459.623484892969486 @@ 4 2 -459.397760683681327 @@ 4 3 -459.359731734648676 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.7831 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.0728 % Double Excitation Contribution (+/-): 0.2506 % / 98.6767 % ||T1||/||T2|| : 0.1041 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 | | -0.057881 | | 2 3 | 2 1 | 7 | | -0.044858 | | 3 2 | 1 1 | 3 | | 0.057881 | | 3 2 | 2 1 | 4 | | 0.044858 | +-----------------------------------------------------------------------------+ | 4 1 2 2 | 1 2 1 1 | 7 8 | (-) 112 | -0.950138 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9558 Printed all single excitations greater than 0.020715 Printed all double excitations greater than 0.198924 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 21.9254 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2526 % Double Excitation Contribution (+/-): 0.0998 % / 0.6477 % ||T1||/||T2|| : 11.5235 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 | | 0.703259 | | 3 2 | 1 1 | 3 | | 0.703259 | +-----------------------------------------------------------------------------+ | 1 2 3 1 | 8 1 1 1 | 15 1 | (-) 15 | -0.019083 | | 3 1 1 2 | 1 1 1 1 | 1 7 | (-) 91 | 0.019083 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9949 Printed all single excitations greater than 0.199251 Printed all double excitations greater than 0.017291 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 22.9602 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0107 % Double Excitation Contribution (+/-): 0.1253 % / 0.8641 % ||T1||/||T2|| : 10.0039 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 | | 0.703492 | | 3 2 | 1 1 | 3 | | -0.703492 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.014089 | | 3 2 1 1 | 1 1 2 1 | 4 1 | (-) 4 | -0.005284 | | 3 2 1 1 | 2 1 2 1 | 5 1 | (-) 5 | 0.013036 | | 3 2 1 1 | 1 2 2 1 | 4 2 | (-) 19 | 0.007316 | | 3 2 1 1 | 1 1 1 2 | 1 4 | (-) 46 | -0.005284 | | 3 2 1 1 | 2 1 1 2 | 2 4 | (+) 47 | 0.006172 | | 3 2 1 1 | 2 1 1 2 | 2 4 | (-) 47 | 0.007316 | | 3 2 1 1 | 2 1 2 2 | 5 4 | (-) 50 | -0.004008 | | 3 2 1 1 | 1 2 1 2 | 1 5 | (+) 61 | 0.006172 | | 3 2 1 1 | 1 2 1 2 | 1 5 | (-) 61 | 0.013036 | | 3 2 1 1 | 1 2 2 2 | 4 5 | (-) 64 | -0.004008 | | 4 2 2 1 | 1 1 1 1 | 7 1 | (-) 7 | -0.009256 | | 4 2 2 1 | 1 2 1 1 | 7 2 | (-) 22 | -0.004660 | | 4 2 2 1 | 1 1 1 2 | 7 4 | (-) 52 | -0.015078 | | 4 2 2 1 | 1 2 1 2 | 7 5 | (-) 67 | -0.006839 | | 1 2 3 1 | 1 1 1 1 | 8 1 | (-) 8 | -0.006839 | | 1 2 3 1 | 2 1 1 1 | 9 1 | (-) 9 | 0.005407 | | 1 2 3 1 | 4 1 1 1 | 11 1 | (-) 11 | -0.011840 | | 1 2 3 1 | 5 1 1 1 | 12 1 | (-) 12 | 0.009237 | | 1 2 3 1 | 8 1 1 1 | 15 1 | (+) 15 | -0.006113 | | 1 2 3 1 | 8 1 1 1 | 15 1 | (-) 15 | 0.011840 | | 1 2 3 1 | 2 2 1 1 | 9 2 | (-) 24 | -0.004089 | | 1 2 3 1 | 1 1 1 2 | 8 4 | (-) 53 | -0.004336 | | 1 2 3 1 | 2 1 1 2 | 9 4 | (-) 54 | -0.005035 | | 1 2 3 1 | 2 2 1 2 | 9 5 | (-) 69 | 0.009635 | | 1 2 3 1 | 3 2 1 2 | 10 5 | (-) 70 | 0.006187 | | 3 1 1 2 | 1 1 1 1 | 1 7 | (+) 91 | 0.006113 | | 3 1 1 2 | 1 1 1 1 | 1 7 | (-) 91 | 0.011840 | | 3 1 1 2 | 1 2 1 1 | 1 8 | (-) 106 | -0.009256 | | 3 1 1 2 | 2 2 1 1 | 2 8 | (-) 107 | -0.004660 | | 3 1 1 2 | 1 2 2 1 | 4 8 | (-) 109 | -0.015078 | | 3 1 1 2 | 2 2 2 1 | 5 8 | (-) 110 | -0.006839 | | 3 1 1 2 | 1 3 1 1 | 1 9 | (-) 121 | -0.006839 | | 3 1 1 2 | 1 3 2 1 | 4 9 | (-) 124 | -0.004336 | | 3 1 1 2 | 1 4 1 1 | 1 10 | (-) 136 | 0.005407 | | 3 1 1 2 | 2 4 1 1 | 2 10 | (-) 137 | -0.004089 | | 3 1 1 2 | 1 4 2 1 | 4 10 | (-) 139 | -0.005035 | | 3 1 1 2 | 2 4 2 1 | 5 10 | (-) 140 | 0.009635 | | 3 1 1 2 | 2 5 2 1 | 5 11 | (-) 155 | 0.006187 | | 3 1 1 2 | 1 6 1 1 | 1 12 | (-) 166 | 0.011840 | | 3 1 1 2 | 1 7 1 1 | 1 13 | (-) 181 | 0.009237 | | 4 1 2 2 | 1 1 1 1 | 7 7 | (-) 97 | -0.004822 | | 4 1 2 2 | 1 2 1 1 | 7 8 | (-) 112 | -0.017862 | | 4 1 2 2 | 1 3 1 1 | 7 9 | (+) 127 | 0.008765 | | 4 1 2 2 | 1 4 1 1 | 7 10 | (-) 142 | 0.009685 | | 4 1 2 2 | 1 5 1 1 | 7 11 | (+) 157 | 0.016014 | | 4 1 2 2 | 1 5 1 1 | 7 11 | (-) 157 | -0.005898 | | 4 1 2 2 | 1 6 1 1 | 7 12 | (-) 172 | -0.004822 | | 4 1 2 2 | 1 7 1 1 | 7 13 | (-) 187 | -0.005891 | | 1 1 3 2 | 2 1 1 1 | 9 7 | (-) 99 | 0.009380 | | 1 1 3 2 | 3 1 1 1 | 10 7 | (-) 100 | 0.006439 | | 1 1 3 2 | 4 1 1 1 | 11 7 | (-) 101 | 0.006485 | | 1 1 3 2 | 8 1 1 1 | 15 7 | (-) 105 | -0.016943 | | 1 1 3 2 | 2 2 1 1 | 9 8 | (-) 114 | 0.009685 | | 1 1 3 2 | 3 2 1 1 | 10 8 | (-) 115 | -0.005898 | | 1 1 3 2 | 4 2 1 1 | 11 8 | (-) 116 | 0.004822 | | 1 1 3 2 | 5 2 1 1 | 12 8 | (-) 117 | -0.005891 | | 1 1 3 2 | 8 2 1 1 | 15 8 | (-) 120 | -0.004822 | | 1 1 3 2 | 2 3 1 1 | 9 9 | (-) 129 | -0.004425 | | 1 1 3 2 | 3 3 1 1 | 10 9 | (-) 130 | -0.008376 | | 1 1 3 2 | 5 3 1 1 | 12 9 | (-) 132 | -0.004527 | | 1 1 3 2 | 1 4 1 1 | 8 10 | (+) 143 | 0.004095 | | 1 1 3 2 | 1 4 1 1 | 8 10 | (-) 143 | -0.004425 | | 1 1 3 2 | 3 4 1 1 | 10 10 | (-) 145 | -0.010227 | | 1 1 3 2 | 4 4 1 1 | 11 10 | (-) 146 | -0.009380 | | 1 1 3 2 | 5 4 1 1 | 12 10 | (-) 147 | 0.004244 | | 1 1 3 2 | 8 4 1 1 | 15 10 | (-) 150 | 0.009380 | | 1 1 3 2 | 1 5 1 1 | 8 11 | (-) 158 | -0.008376 | | 1 1 3 2 | 2 5 1 1 | 9 11 | (+) 159 | -0.005947 | | 1 1 3 2 | 2 5 1 1 | 9 11 | (-) 159 | -0.010227 | | 1 1 3 2 | 3 5 1 1 | 10 11 | (-) 160 | -0.008521 | | 1 1 3 2 | 4 5 1 1 | 11 11 | (-) 161 | -0.006439 | | 1 1 3 2 | 8 5 1 1 | 15 11 | (-) 165 | 0.006439 | | 1 1 3 2 | 2 6 1 1 | 9 12 | (-) 174 | 0.009380 | | 1 1 3 2 | 3 6 1 1 | 10 12 | (-) 175 | 0.006439 | | 1 1 3 2 | 4 6 1 1 | 11 12 | (-) 176 | 0.016943 | | 1 1 3 2 | 8 6 1 1 | 15 12 | (-) 180 | -0.006485 | | 1 1 3 2 | 1 7 1 1 | 8 13 | (+) 188 | 0.004918 | | 1 1 3 2 | 1 7 1 1 | 8 13 | (-) 188 | -0.004527 | | 1 1 3 2 | 2 7 1 1 | 9 13 | (+) 189 | 0.006067 | | 1 1 3 2 | 2 7 1 1 | 9 13 | (-) 189 | 0.004244 | | 1 1 3 2 | 3 7 1 1 | 10 13 | (+) 190 | 0.007023 | | 1 1 3 2 | 5 7 1 1 | 12 13 | (-) 192 | 0.006692 | | 4 1 1 1 | 1 3 1 1 | 1 3 | (-) 242 | 0.015466 | | 4 1 1 1 | 1 6 2 1 | 2 6 | (-) 267 | 0.004411 | | 4 1 1 1 | 1 7 1 1 | 1 7 | (+) 274 | -0.006113 | | 4 1 1 1 | 1 7 1 1 | 1 7 | (-) 274 | -0.015466 | | 4 1 1 1 | 1 8 1 1 | 1 8 | (-) 282 | 0.004411 | | 4 1 1 1 | 1 5 1 2 | 1 13 | (-) 322 | -0.007405 | | 4 1 1 1 | 1 7 2 2 | 2 15 | (+) 339 | 0.005765 | | 4 1 1 1 | 1 8 1 2 | 1 16 | (+) 346 | -0.004112 | | 4 1 1 1 | 1 8 1 2 | 1 16 | (-) 346 | 0.004725 | | 3 1 2 1 | 2 3 1 1 | 4 3 | (-) 245 | -0.015466 | | 3 1 2 1 | 3 6 1 1 | 5 6 | (-) 270 | -0.007315 | | 3 1 2 1 | 3 7 1 1 | 5 7 | (-) 278 | -0.016567 | | 3 1 2 1 | 3 8 1 1 | 5 8 | (-) 286 | 0.016531 | | 3 1 2 1 | 1 1 1 2 | 3 9 | (-) 292 | 0.005384 | | 3 1 2 1 | 3 2 1 2 | 5 10 | (+) 302 | -0.005978 | | 3 1 2 1 | 1 7 1 2 | 3 15 | (+) 340 | -0.006113 | | 3 1 2 1 | 1 7 1 2 | 3 15 | (-) 340 | -0.015466 | | 3 1 2 1 | 1 8 1 2 | 3 16 | (-) 348 | 0.004411 | | 2 1 3 1 | 2 5 1 1 | 7 5 | (-) 264 | -0.004411 | | 2 1 3 1 | 3 6 1 1 | 8 6 | (+) 273 | -0.005765 | | 2 1 3 1 | 2 7 1 1 | 7 7 | (+) 280 | 0.004112 | | 2 1 3 1 | 2 7 1 1 | 7 7 | (-) 280 | -0.004725 | | 2 1 3 1 | 3 2 1 2 | 8 10 | (+) 305 | -0.004811 | | 2 1 3 1 | 2 3 1 2 | 7 11 | (-) 312 | -0.007883 | | 2 1 3 1 | 2 6 1 2 | 7 14 | (-) 336 | 0.007315 | | 2 1 3 1 | 2 7 1 2 | 7 15 | (-) 344 | 0.016567 | | 4 2 1 2 | 1 1 2 1 | 2 17 | (-) 355 | -0.016531 | | 4 2 1 2 | 1 3 2 1 | 2 19 | (+) 371 | 0.004811 | | 3 2 2 2 | 3 1 1 1 | 5 17 | (-) 358 | -0.005384 | | 2 2 3 2 | 2 2 1 1 | 7 18 | (+) 368 | 0.005978 | | 2 2 3 2 | 1 3 1 1 | 6 19 | (-) 375 | 0.007883 | | 3 3 2 3 | 1 2 1 1 | 3 21 | (-) 388 | 0.007405 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9993 Printed all single excitations greater than 0.199008 Printed all double excitations greater than 0.003979 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 : -460.2035029345888120 Iter. 1: Coupled cluster CC3 energy : -460.2063672201757072 Iter. 2: Coupled cluster CC3 energy : -460.2066781699116973 Iter. 3: Coupled cluster CC3 energy : -460.2068637276438494 Iter. 4: Coupled cluster CC3 energy : -460.2068776410150690 Iter. 5: Coupled cluster CC3 energy : -460.2068758759681373 Iter. 6: Coupled cluster CC3 energy : -460.2068748423642432 Iter. 7: Coupled cluster CC3 energy : -460.2068745935163747 Iter. 8: Coupled cluster CC3 energy : -460.2068745899127293 CC3 energy converged to within 0.10D-07 is -460.206874589913 Final 2-norm of the CC vector function: 1.44495248D-06 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -460.0309569686 Total RSTAR energy: -460.2035029346 Total CC3 energy: -460.2068745899 +--------------------------------------------+ ! 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= 0.681749 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3625935320 9.8666719126 2 0.5438363535 14.7985399620 3 0.6336076980 17.2413425086 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -459.844281057865260 @@ 1 2 -459.663038236429600 @@ 1 3 -459.573266891916035 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.8667 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.9248 % Double Excitation Contribution : 6.0752 % ||T1||/||T2|| : 3.9320 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 | | 0.956452 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 1 | 9 1 | 37 | 0.058133 | | 1 1 1 1 | 1 1 2 2 | 9 9 | 45 | -0.170929 | | 1 1 1 1 | 6 1 2 2 | 14 9 | 100 | -0.051198 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9747 Printed all single excitations greater than 0.193830 Printed all double excitations greater than 0.049296 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.7985 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 31.9069 % Double Excitation Contribution : 68.0931 % ||T1||/||T2|| : 0.6845 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 | | 0.517099 | | 1 1 | 1 2 | 9 | | 0.154768 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 2 | 9 9 | 45 | 0.417459 | | 1 1 2 2 | 1 1 1 1 | 7 7 | 281 | -0.428531 | | 1 1 3 3 | 1 1 1 1 | 8 8 | 409 | -0.428531 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9126 Printed all single excitations greater than 0.112972 Printed all double excitations greater than 0.165037 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.2413 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 20.3177 % Double Excitation Contribution : 79.6823 % ||T1||/||T2|| : 0.5050 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 | | 0.324802 | | 1 1 | 1 2 | 9 | | 0.233752 | | 1 1 | 2 2 | 10 | | -0.123782 | | 1 1 | 6 2 | 14 | | -0.143556 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 2 | 9 9 | 45 | 0.565869 | | 1 1 1 1 | 2 1 2 2 | 10 9 | 54 | 0.199816 | | 1 1 2 2 | 1 1 1 1 | 7 7 | 281 | 0.414037 | | 1 1 3 3 | 1 1 1 1 | 8 8 | 409 | 0.414037 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9482 Printed all single excitations greater than 0.090150 Printed all double excitations greater than 0.178530 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= 0.633608 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.362745 9.870796 2 0.545127 14.833649 3 0.634652 17.269769 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= 0.634652 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.362742 9.870716 2 0.545105 14.833065 3 0.634633 17.269235 Converged root to diff. 0.000020 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 3 -459.572241860249392 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.8707 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.9428 % Double Excitation Contribution : 6.0572 % ||T1||/||T2|| : 3.9382 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 | | 0.956540 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 1 | 9 1 | 37 | 0.057957 | | 1 1 1 1 | 1 1 2 2 | 9 9 | 45 | -0.170529 | | 1 1 1 1 | 6 1 2 2 | 14 9 | 100 | -0.051246 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9747 Printed all single excitations greater than 0.193848 Printed all double excitations greater than 0.049223 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.8331 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 32.4073 % Double Excitation Contribution : 67.5927 % ||T1||/||T2|| : 0.6924 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 1 | 1 | | 0.521463 | | 1 1 | 1 2 | 9 | | 0.155172 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 2 | 9 9 | 45 | 0.418381 | | 1 1 2 2 | 1 1 1 1 | 7 7 | 281 | -0.424750 | | 1 1 3 3 | 1 1 1 1 | 8 8 | 409 | -0.424750 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9121 Printed all single excitations greater than 0.113855 Printed all double excitations greater than 0.164430 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.2692 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 19.9839 % Double Excitation Contribution : 80.0161 % ||T1||/||T2|| : 0.4997 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 | | 0.320617 | | 1 1 | 1 2 | 9 | | 0.232308 | | 1 1 | 2 2 | 10 | | -0.124488 | | 1 1 | 6 2 | 14 | | -0.143397 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 2 | 9 9 | 45 | 0.564376 | | 1 1 1 1 | 2 1 2 2 | 10 9 | 54 | 0.199344 | | 1 1 2 2 | 1 1 1 1 | 7 7 | 281 | 0.416843 | | 1 1 3 3 | 1 1 1 1 | 8 8 | 409 | 0.416843 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9479 Printed all single excitations greater than 0.089407 Printed all double excitations greater than 0.178903 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= 0.545105 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.363003 9.877820 2 0.547320 14.893338 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= 0.547320 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.362998 9.877666 2 0.547282 14.892298 Converged root to diff. 0.000038 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -459.659592689905935 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.8777 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.9715 % Double Excitation Contribution : 6.0285 % ||T1||/||T2|| : 3.9482 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 | | 0.956673 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 1 | 9 1 | 37 | 0.057603 | | 1 1 1 1 | 1 1 2 2 | 9 9 | 45 | -0.169933 | | 1 1 1 1 | 6 1 2 2 | 14 9 | 100 | -0.051333 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9747 Printed all single excitations greater than 0.193878 Printed all double excitations greater than 0.049106 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.8923 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 33.2878 % Double Excitation Contribution : 66.7122 % ||T1||/||T2|| : 0.7064 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 | | 0.529064 | | 1 1 | 1 2 | 9 | | 0.155858 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 2 | 9 9 | 45 | 0.419989 | | 1 1 2 2 | 1 1 1 1 | 7 7 | 281 | -0.418054 | | 1 1 3 3 | 1 1 1 1 | 8 8 | 409 | -0.418054 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9111 Printed all single excitations greater than 0.115391 Printed all double excitations greater than 0.163355 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.362998 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.363492 9.891119 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.363492 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.363491 9.891089 Converged root to diff. 0.000001 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -459.843383730656967 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.8911 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.0320 % Double Excitation Contribution : 5.9680 % ||T1||/||T2|| : 3.9694 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 | | 0.956956 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 1 | 9 1 | 37 | 0.057092 | | 1 1 1 1 | 1 1 2 2 | 9 9 | 45 | -0.168530 | | 1 1 1 1 | 6 1 2 2 | 14 9 | 100 | -0.051499 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9747 Printed all single excitations greater than 0.193940 Printed all double excitations greater than 0.048859 -------------------------- 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= 0.709345 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1868293414 5.0838849900 2 0.6003757058 16.3370540014 3 0.7079513649 19.2643365933 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -460.020045248533222 @@ 1 2 -459.606498884090854 @@ 1 3 -459.498923224973851 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.0839 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4799 % Double Excitation Contribution (+/-): 0.0950 % / 0.4251 % ||T1||/||T2|| : 13.8304 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 | | 0.978614 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 1 | 9 1 | (-) 37 | 0.020914 | | 1 1 1 1 | 2 1 2 1 | 10 1 | (-) 46 | 0.019262 | | 1 1 1 1 | 6 1 2 2 | 14 9 | (-) 100 | 0.016283 | | 2 1 2 1 | 2 1 1 1 | 18 1 | (-) 154 | 0.019105 | | 3 1 3 1 | 2 1 1 1 | 21 1 | (-) 211 | 0.019105 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9795 Printed all single excitations greater than 0.199479 Printed all double excitations greater than 0.014423 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.3371 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.0171 % Double Excitation Contribution (+/-): 0.1220 % / 4.8609 % ||T1||/||T2|| : 4.3668 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 | | 0.928433 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 1 | 9 1 | (-) 37 | -0.114847 | | 1 2 2 1 | 1 2 1 2 | 7 5 | (-) 279 | -0.051420 | | 1 1 2 2 | 5 1 1 1 | 11 7 | (-) 315 | -0.056902 | | 4 1 3 2 | 1 1 1 1 | 15 7 | (-) 365 | 0.056902 | | 1 3 3 1 | 1 2 1 2 | 8 5 | (-) 406 | -0.051420 | | 1 4 3 2 | 1 1 1 1 | 8 7 | (-) 408 | -0.056902 | | 1 1 3 3 | 5 1 1 1 | 12 8 | (-) 447 | 0.056902 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9452 Printed all single excitations greater than 0.194953 Printed all double excitations greater than 0.044645 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.2643 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8006 % Double Excitation Contribution (+/-): 0.1373 % / 1.0620 % ||T1||/||T2|| : 9.0762 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 | | 0.973852 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 2 2 1 | 9 2 | (-) 38 | 0.025199 | | 1 1 1 1 | 2 1 2 2 | 10 9 | (-) 54 | 0.064502 | | 1 1 1 1 | 4 1 2 2 | 12 9 | (-) 75 | -0.023834 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9766 Printed all single excitations greater than 0.198797 Printed all double excitations greater than 0.021903 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= 0.707951 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.186830 5.083894 2 0.600375 16.337046 3 0.707952 19.264358 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 -459.498922430629079 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.0839 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4799 % Double Excitation Contribution (+/-): 0.0950 % / 0.4251 % ||T1||/||T2|| : 13.8304 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 | | 0.978614 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 1 | 9 1 | (-) 37 | 0.020914 | | 1 1 1 1 | 2 1 2 1 | 10 1 | (-) 46 | 0.019262 | | 1 1 1 1 | 6 1 2 2 | 14 9 | (-) 100 | 0.016283 | | 2 1 2 1 | 2 1 1 1 | 18 1 | (-) 154 | 0.019105 | | 3 1 3 1 | 2 1 1 1 | 21 1 | (-) 211 | 0.019105 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9795 Printed all single excitations greater than 0.199479 Printed all double excitations greater than 0.014423 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.3370 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.0171 % Double Excitation Contribution (+/-): 0.1220 % / 4.8609 % ||T1||/||T2|| : 4.3668 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 | | 0.928433 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 1 | 9 1 | (-) 37 | -0.114847 | | 1 2 2 1 | 1 2 1 2 | 7 5 | (-) 279 | -0.051420 | | 1 1 2 2 | 5 1 1 1 | 11 7 | (-) 315 | -0.056902 | | 4 1 3 2 | 1 1 1 1 | 15 7 | (-) 365 | 0.056902 | | 1 3 3 1 | 1 2 1 2 | 8 5 | (-) 406 | -0.051420 | | 1 4 3 2 | 1 1 1 1 | 8 7 | (-) 408 | -0.056902 | | 1 1 3 3 | 5 1 1 1 | 12 8 | (-) 447 | 0.056902 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9452 Printed all single excitations greater than 0.194953 Printed all double excitations greater than 0.044645 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.2644 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8006 % Double Excitation Contribution (+/-): 0.1373 % / 1.0620 % ||T1||/||T2|| : 9.0762 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 | | 0.973852 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 2 2 1 | 9 2 | (-) 38 | 0.025200 | | 1 1 1 1 | 2 1 2 2 | 10 9 | (-) 54 | 0.064501 | | 1 1 1 1 | 4 1 2 2 | 12 9 | (-) 75 | -0.023834 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9766 Printed all single excitations greater than 0.198797 Printed all double excitations greater than 0.021903 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= 0.600375 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.186884 5.085368 2 0.600732 16.346748 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= 0.600732 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.186884 5.085366 2 0.600732 16.346750 Converged root to diff. -0.000000 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -459.606142567889947 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.0854 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4813 % Double Excitation Contribution (+/-): 0.0948 % / 0.4238 % ||T1||/||T2|| : 13.8494 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 | | 0.978612 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 1 | 9 1 | (-) 37 | 0.020813 | | 1 1 1 1 | 2 1 2 1 | 10 1 | (-) 46 | 0.019219 | | 1 1 1 1 | 6 1 2 2 | 14 9 | (-) 100 | 0.016267 | | 2 1 2 1 | 2 1 1 1 | 18 1 | (-) 154 | 0.019085 | | 3 1 3 1 | 2 1 1 1 | 21 1 | (-) 211 | 0.019085 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9795 Printed all single excitations greater than 0.199481 Printed all double excitations greater than 0.014404 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.3467 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.0634 % Double Excitation Contribution (+/-): 0.1211 % / 4.8155 % ||T1||/||T2|| : 4.3883 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 | | 0.928631 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 1 | 9 1 | (-) 37 | -0.113922 | | 1 2 2 1 | 1 2 1 2 | 7 5 | (-) 279 | -0.051387 | | 1 1 2 2 | 5 1 1 1 | 11 7 | (-) 315 | -0.056660 | | 4 1 3 2 | 1 1 1 1 | 15 7 | (-) 365 | 0.056660 | | 1 3 3 1 | 1 2 1 2 | 8 5 | (-) 406 | -0.051387 | | 1 4 3 2 | 1 1 1 1 | 8 7 | (-) 408 | -0.056660 | | 1 1 3 3 | 5 1 1 1 | 12 8 | (-) 447 | 0.056660 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9452 Printed all single excitations greater than 0.195001 Printed all double excitations greater than 0.044437 Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.186884 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.187071 5.090454 Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.187071 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.187071 5.090453 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 -460.019803863918924 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.0905 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4860 % Double Excitation Contribution (+/-): 0.0943 % / 0.4197 % ||T1||/||T2|| : 13.9128 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 | | 0.978596 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 1 | 9 1 | (-) 37 | 0.020500 | | 1 1 1 1 | 2 1 2 1 | 10 1 | (-) 46 | 0.019082 | | 1 1 1 1 | 6 1 2 2 | 14 9 | (-) 100 | 0.016211 | | 2 1 2 1 | 2 1 1 1 | 18 1 | (-) 154 | 0.019022 | | 3 1 3 1 | 2 1 1 1 | 21 1 | (-) 211 | 0.019022 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9795 Printed all single excitations greater than 0.199485 Printed all double excitations greater than 0.014338 ******************************************************************************* -------------------------- 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= 0.672074 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1582994965 4.3075484187 2 0.5577151939 15.1762024214 3 0.6628509691 18.0370923942 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -460.048575093442707 @@ 2 2 -459.649159395995980 @@ 2 3 -459.544023620809128 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.3075 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 87.4565 % Double Excitation Contribution : 12.5435 % ||T1||/||T2|| : 2.6405 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 | | 0.927603 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 2 2 2 | 6 10 | 141 | -0.298582 | | 1 1 2 1 | 1 2 1 2 | 7 10 | 142 | -0.073082 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9772 Printed all single excitations greater than 0.187036 Printed all double excitations greater than 0.070833 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.1762 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 11.1370 % Double Excitation Contribution : 88.8630 % ||T1||/||T2|| : 0.3540 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 | | 0.291369 | | 1 2 | 2 1 | 8 | | -0.114678 | | 1 2 | 6 1 | 12 | | -0.105942 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 2 2 2 | 6 10 | 141 | 0.901158 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9599 Printed all single excitations greater than 0.066744 Printed all double excitations greater than 0.188534 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 18.0371 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 85.7399 % Double Excitation Contribution : 14.2601 % ||T1||/||T2|| : 2.4521 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 | | 0.919404 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 2 2 2 | 6 10 | 141 | 0.193796 | | 1 1 2 1 | 1 2 1 2 | 7 10 | 142 | -0.097724 | | 1 1 2 1 | 7 3 1 2 | 13 11 | 163 | -0.228178 | | 1 1 2 1 | 8 3 1 2 | 14 11 | 164 | -0.102423 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9772 Printed all single excitations greater than 0.185192 Printed all double excitations greater than 0.075525 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= 0.662851 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.158329 4.308342 2 0.557924 15.181879 3 0.662877 18.037795 Converged root to diff. -0.000026 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 3 -459.543997810318331 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.3083 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 87.4675 % Double Excitation Contribution : 12.5325 % ||T1||/||T2|| : 2.6418 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 | | 0.927665 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 2 2 2 | 6 10 | 141 | -0.298398 | | 1 1 2 1 | 1 2 1 2 | 7 10 | 142 | -0.073081 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9772 Printed all single excitations greater than 0.187048 Printed all double excitations greater than 0.070803 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.1819 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 11.1396 % Double Excitation Contribution : 88.8604 % ||T1||/||T2|| : 0.3541 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 | | 0.291274 | | 1 2 | 2 1 | 8 | | -0.114993 | | 1 2 | 6 1 | 12 | | -0.105979 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 2 2 2 | 6 10 | 141 | 0.901104 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9598 Printed all single excitations greater than 0.066752 Printed all double excitations greater than 0.188532 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 18.0378 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 85.7361 % Double Excitation Contribution : 14.2639 % ||T1||/||T2|| : 2.4517 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 | | 0.919394 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 2 2 2 | 6 10 | 141 | 0.194293 | | 1 1 2 1 | 1 2 1 2 | 7 10 | 142 | -0.097689 | | 1 1 2 1 | 7 3 1 2 | 13 11 | 163 | -0.227897 | | 1 1 2 1 | 8 3 1 2 | 14 11 | 164 | -0.102399 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9772 Printed all single excitations greater than 0.185188 Printed all double excitations greater than 0.075535 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= 0.557924 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.158663 4.317440 2 0.560186 15.243427 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= 0.560186 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.158656 4.317261 2 0.560139 15.242150 Converged root to diff. 0.000047 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -459.646735871070973 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.3173 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 87.5913 % Double Excitation Contribution : 12.4087 % ||T1||/||T2|| : 2.6569 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 | | 0.928348 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 2 2 2 | 6 10 | 141 | -0.296497 | | 1 1 2 1 | 1 2 1 2 | 7 10 | 142 | -0.072871 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9773 Printed all single excitations greater than 0.187180 Printed all double excitations greater than 0.070452 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.2421 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 11.1708 % Double Excitation Contribution : 88.8292 % ||T1||/||T2|| : 0.3546 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 | | 0.290303 | | 1 2 | 2 1 | 8 | | -0.118294 | | 1 2 | 6 1 | 12 | | -0.106447 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 2 2 2 | 6 10 | 141 | 0.900461 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9594 Printed all single excitations greater than 0.066845 Printed all double excitations greater than 0.188499 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.158656 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.159752 4.347062 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.159752 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.159749 4.346991 Converged root to diff. 0.000003 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 1 -460.047125590702649 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.3470 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 87.9707 % Double Excitation Contribution : 12.0293 % ||T1||/||T2|| : 2.7043 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 | | 0.930437 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 2 2 2 | 6 10 | 141 | -0.290581 | | 1 1 2 1 | 1 2 1 2 | 7 10 | 142 | -0.072253 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9774 Printed all single excitations greater than 0.187585 Printed all double excitations greater than 0.069366 ******************************************************************************* -------------------------- 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= 0.661270 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1439632600 3.9174395806 2 0.5056056340 13.7582291649 3 0.6547457348 17.8165377502 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -460.062911329888323 @@ 2 2 -459.701268955932960 @@ 2 3 -459.552128855086892 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.9174 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.3193 % Double Excitation Contribution (+/-): 0.1220 % / 2.5587 % ||T1||/||T2|| : 6.0253 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 | | 0.976356 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 2 2 2 | 6 10 | (-) 141 | 0.132436 | | 1 1 2 1 | 1 2 1 2 | 7 10 | (-) 142 | 0.037304 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9860 Printed all single excitations greater than 0.197301 Printed all double excitations greater than 0.032746 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.7582 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 24.6021 % Double Excitation Contribution (+/-): 1.4948 % / 73.9031 % ||T1||/||T2|| : 0.5712 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 | | 0.423222 | | 1 2 | 2 1 | 8 | | -0.126489 | | 1 2 | 6 1 | 12 | | -0.204968 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 2 2 2 | 6 10 | (-) 141 | -0.825373 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9583 Printed all single excitations greater than 0.099201 Printed all double excitations greater than 0.173664 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.8165 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.2662 % Double Excitation Contribution (+/-): 0.5001 % / 3.2338 % ||T1||/||T2|| : 5.0776 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 | | 0.962044 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 2 2 2 | 6 10 | (-) 141 | -0.075521 | | 1 1 2 1 | 7 3 1 2 | 13 11 | (+) 163 | -0.059654 | | 1 1 2 1 | 7 3 1 2 | 13 11 | (-) 163 | 0.126420 | | 1 1 2 1 | 8 3 1 2 | 14 11 | (-) 164 | 0.045875 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9762 Printed all single excitations greater than 0.196231 Printed all double excitations greater than 0.038646 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= 0.654746 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.143975 3.917760 2 0.505760 13.762423 3 0.654762 17.816984 Converged root to diff. -0.000016 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 3 -459.552112450613947 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.9178 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.3210 % Double Excitation Contribution (+/-): 0.1220 % / 2.5570 % ||T1||/||T2|| : 6.0273 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 | | 0.976367 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 2 2 2 | 6 10 | (-) 141 | 0.132371 | | 1 1 2 1 | 1 2 1 2 | 7 10 | (-) 142 | 0.037302 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9860 Printed all single excitations greater than 0.197303 Printed all double excitations greater than 0.032735 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.7624 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 24.5997 % Double Excitation Contribution (+/-): 1.4955 % / 73.9049 % ||T1||/||T2|| : 0.5712 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 | | 0.423108 | | 1 2 | 2 1 | 8 | | -0.126679 | | 1 2 | 6 1 | 12 | | -0.205012 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 2 2 2 | 6 10 | (-) 141 | -0.825359 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9583 Printed all single excitations greater than 0.099196 Printed all double excitations greater than 0.173667 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.8170 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.2687 % Double Excitation Contribution (+/-): 0.4989 % / 3.2324 % ||T1||/||T2|| : 5.0794 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 | | 0.962065 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 2 2 2 | 6 10 | (-) 141 | -0.075605 | | 1 1 2 1 | 7 3 1 2 | 13 11 | (+) 163 | -0.059571 | | 1 1 2 1 | 7 3 1 2 | 13 11 | (-) 163 | 0.126335 | | 1 1 2 1 | 8 3 1 2 | 14 11 | (-) 164 | 0.045858 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9762 Printed all single excitations greater than 0.196233 Printed all double excitations greater than 0.038633 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= 0.505760 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.144325 3.927283 2 0.509044 13.851796 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= 0.509044 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.144320 3.927156 2 0.508980 13.850061 Converged root to diff. 0.000064 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -459.697894209523099 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.9272 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.3612 % Double Excitation Contribution (+/-): 0.1213 % / 2.5175 % ||T1||/||T2|| : 6.0742 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 | | 0.976605 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 2 2 2 | 6 10 | (-) 141 | 0.131009 | | 1 1 2 1 | 1 2 1 2 | 7 10 | (-) 142 | 0.037144 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9861 Printed all single excitations greater than 0.197344 Printed all double excitations greater than 0.032489 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.8501 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 24.5619 % Double Excitation Contribution (+/-): 1.5085 % / 73.9296 % ||T1||/||T2|| : 0.5706 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 | | 0.420830 | | 1 2 | 2 1 | 8 | | -0.130691 | | 1 2 | 6 1 | 12 | | -0.206288 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 2 2 2 | 6 10 | (-) 141 | -0.824931 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9577 Printed all single excitations greater than 0.099120 Printed all double excitations greater than 0.173710 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.144320 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.145053 3.947105 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.145053 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.145053 3.947095 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 -460.061821523958315 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.9471 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.4384 % Double Excitation Contribution (+/-): 0.1201 % / 2.4414 % ||T1||/||T2|| : 6.1676 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 | | 0.977054 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 2 2 2 | 6 10 | (-) 141 | 0.128353 | | 1 1 2 1 | 1 2 1 2 | 7 10 | (-) 142 | 0.036835 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9861 Printed all single excitations greater than 0.197422 Printed all double excitations greater than 0.032010 ******************************************************************************* -------------------------- 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= 0.672074 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1582994965 4.3075484187 2 0.5577151939 15.1762024214 3 0.6628509691 18.0370923942 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -460.048575093442707 @@ 3 2 -459.649159395995980 @@ 3 3 -459.544023620809128 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.3075 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 87.4565 % Double Excitation Contribution : 12.5435 % ||T1||/||T2|| : 2.6405 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 | | 0.927603 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 6 3 1 2 | 13 11 | 163 | -0.298582 | | 1 1 3 1 | 7 3 1 2 | 14 11 | 164 | -0.073082 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9772 Printed all single excitations greater than 0.187036 Printed all double excitations greater than 0.070833 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.1762 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 11.1370 % Double Excitation Contribution : 88.8630 % ||T1||/||T2|| : 0.3540 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 | | 0.291369 | | 1 3 | 2 1 | 9 | | -0.114678 | | 1 3 | 6 1 | 13 | | -0.105942 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 6 3 1 2 | 13 11 | 163 | 0.901158 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9599 Printed all single excitations greater than 0.066744 Printed all double excitations greater than 0.188534 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 18.0371 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 85.7399 % Double Excitation Contribution : 14.2601 % ||T1||/||T2|| : 2.4521 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 | | 0.919404 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 5 2 2 | 5 13 | 185 | -0.228178 | | 3 1 1 1 | 3 5 2 2 | 6 13 | 186 | -0.102423 | | 1 1 3 1 | 6 3 1 2 | 13 11 | 163 | 0.193796 | | 1 1 3 1 | 7 3 1 2 | 14 11 | 164 | -0.097724 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9772 Printed all single excitations greater than 0.185192 Printed all double excitations greater than 0.075525 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= 0.662851 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.158329 4.308342 2 0.557924 15.181879 3 0.662877 18.037795 Converged root to diff. -0.000026 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 3 -459.543997810318331 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.3083 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 87.4675 % Double Excitation Contribution : 12.5325 % ||T1||/||T2|| : 2.6418 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 | | 0.927665 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 6 3 1 2 | 13 11 | 163 | -0.298398 | | 1 1 3 1 | 7 3 1 2 | 14 11 | 164 | -0.073081 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9772 Printed all single excitations greater than 0.187048 Printed all double excitations greater than 0.070803 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.1819 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 11.1396 % Double Excitation Contribution : 88.8604 % ||T1||/||T2|| : 0.3541 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 | | 0.291274 | | 1 3 | 2 1 | 9 | | -0.114993 | | 1 3 | 6 1 | 13 | | -0.105979 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 6 3 1 2 | 13 11 | 163 | 0.901104 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9598 Printed all single excitations greater than 0.066752 Printed all double excitations greater than 0.188532 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 18.0378 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 85.7361 % Double Excitation Contribution : 14.2639 % ||T1||/||T2|| : 2.4517 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 | | 0.919394 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 5 2 2 | 5 13 | 185 | -0.227897 | | 3 1 1 1 | 3 5 2 2 | 6 13 | 186 | -0.102399 | | 1 1 3 1 | 6 3 1 2 | 13 11 | 163 | 0.194293 | | 1 1 3 1 | 7 3 1 2 | 14 11 | 164 | -0.097689 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9772 Printed all single excitations greater than 0.185188 Printed all double excitations greater than 0.075535 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= 0.557924 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.158663 4.317440 2 0.560186 15.243427 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= 0.560186 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.158656 4.317261 2 0.560139 15.242150 Converged root to diff. 0.000047 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -459.646735871070973 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.3173 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 87.5913 % Double Excitation Contribution : 12.4087 % ||T1||/||T2|| : 2.6569 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 | | 0.928348 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 6 3 1 2 | 13 11 | 163 | -0.296497 | | 1 1 3 1 | 7 3 1 2 | 14 11 | 164 | -0.072871 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9773 Printed all single excitations greater than 0.187180 Printed all double excitations greater than 0.070452 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.2421 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 11.1708 % Double Excitation Contribution : 88.8292 % ||T1||/||T2|| : 0.3546 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 | | 0.290303 | | 1 3 | 2 1 | 9 | | -0.118294 | | 1 3 | 6 1 | 13 | | -0.106447 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 6 3 1 2 | 13 11 | 163 | 0.900461 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9594 Printed all single excitations greater than 0.066845 Printed all double excitations greater than 0.188499 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.158656 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.159752 4.347062 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.159752 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.159749 4.346991 Converged root to diff. 0.000003 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 1 -460.047125590702649 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.3470 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 87.9707 % Double Excitation Contribution : 12.0293 % ||T1||/||T2|| : 2.7043 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 | | 0.930437 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 6 3 1 2 | 13 11 | 163 | -0.290581 | | 1 1 3 1 | 7 3 1 2 | 14 11 | 164 | -0.072253 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9774 Printed all single excitations greater than 0.187585 Printed all double excitations greater than 0.069366 ******************************************************************************* -------------------------- 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= 0.661270 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1439632600 3.9174395806 2 0.5056056340 13.7582291649 3 0.6547457348 17.8165377502 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -460.062911329888323 @@ 3 2 -459.701268955932960 @@ 3 3 -459.552128855086892 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.9174 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.3193 % Double Excitation Contribution (+/-): 0.1220 % / 2.5587 % ||T1||/||T2|| : 6.0253 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 | | 0.976356 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 6 3 1 2 | 13 11 | (-) 163 | 0.132436 | | 1 1 3 1 | 7 3 1 2 | 14 11 | (-) 164 | 0.037304 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9860 Printed all single excitations greater than 0.197301 Printed all double excitations greater than 0.032746 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.7582 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 24.6021 % Double Excitation Contribution (+/-): 1.4948 % / 73.9031 % ||T1||/||T2|| : 0.5712 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 | | 0.423222 | | 1 3 | 2 1 | 9 | | -0.126489 | | 1 3 | 6 1 | 13 | | -0.204968 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 6 3 1 2 | 13 11 | (-) 163 | -0.825373 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9583 Printed all single excitations greater than 0.099201 Printed all double excitations greater than 0.173664 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.8165 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.2662 % Double Excitation Contribution (+/-): 0.5001 % / 3.2338 % ||T1||/||T2|| : 5.0776 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 | | 0.962044 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 5 2 2 | 5 13 | (+) 185 | -0.059654 | | 3 1 1 1 | 2 5 2 2 | 5 13 | (-) 185 | 0.126420 | | 3 1 1 1 | 3 5 2 2 | 6 13 | (-) 186 | 0.045875 | | 1 1 3 1 | 6 3 1 2 | 13 11 | (-) 163 | -0.075521 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9762 Printed all single excitations greater than 0.196231 Printed all double excitations greater than 0.038646 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= 0.654746 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.143975 3.917760 2 0.505760 13.762423 3 0.654762 17.816984 Converged root to diff. -0.000016 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 3 -459.552112450613947 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.9178 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.3210 % Double Excitation Contribution (+/-): 0.1220 % / 2.5570 % ||T1||/||T2|| : 6.0273 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 | | 0.976367 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 6 3 1 2 | 13 11 | (-) 163 | 0.132371 | | 1 1 3 1 | 7 3 1 2 | 14 11 | (-) 164 | 0.037302 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9860 Printed all single excitations greater than 0.197303 Printed all double excitations greater than 0.032735 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.7624 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 24.5997 % Double Excitation Contribution (+/-): 1.4955 % / 73.9049 % ||T1||/||T2|| : 0.5712 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 | | 0.423108 | | 1 3 | 2 1 | 9 | | -0.126679 | | 1 3 | 6 1 | 13 | | -0.205012 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 6 3 1 2 | 13 11 | (-) 163 | -0.825359 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9583 Printed all single excitations greater than 0.099196 Printed all double excitations greater than 0.173667 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.8170 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.2687 % Double Excitation Contribution (+/-): 0.4989 % / 3.2324 % ||T1||/||T2|| : 5.0794 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 | | 0.962065 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 5 2 2 | 5 13 | (+) 185 | -0.059571 | | 3 1 1 1 | 2 5 2 2 | 5 13 | (-) 185 | 0.126335 | | 3 1 1 1 | 3 5 2 2 | 6 13 | (-) 186 | 0.045858 | | 1 1 3 1 | 6 3 1 2 | 13 11 | (-) 163 | -0.075605 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9762 Printed all single excitations greater than 0.196233 Printed all double excitations greater than 0.038633 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= 0.505760 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.144325 3.927283 2 0.509044 13.851796 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= 0.509044 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.144320 3.927156 2 0.508980 13.850061 Converged root to diff. 0.000064 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -459.697894209523099 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.9272 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.3612 % Double Excitation Contribution (+/-): 0.1213 % / 2.5175 % ||T1||/||T2|| : 6.0742 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 | | 0.976605 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 6 3 1 2 | 13 11 | (-) 163 | 0.131009 | | 1 1 3 1 | 7 3 1 2 | 14 11 | (-) 164 | 0.037144 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9861 Printed all single excitations greater than 0.197344 Printed all double excitations greater than 0.032489 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.8501 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 24.5619 % Double Excitation Contribution (+/-): 1.5085 % / 73.9296 % ||T1||/||T2|| : 0.5706 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 | | 0.420830 | | 1 3 | 2 1 | 9 | | -0.130691 | | 1 3 | 6 1 | 13 | | -0.206288 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 6 3 1 2 | 13 11 | (-) 163 | -0.824931 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9577 Printed all single excitations greater than 0.099120 Printed all double excitations greater than 0.173710 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.144320 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.145053 3.947105 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.145053 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.145053 3.947095 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 -460.061821523958315 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.9471 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.4384 % Double Excitation Contribution (+/-): 0.1201 % / 2.4414 % ||T1||/||T2|| : 6.1676 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 | | 0.977054 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 6 3 1 2 | 13 11 | (-) 163 | 0.128353 | | 1 1 3 1 | 7 3 1 2 | 14 11 | (-) 164 | 0.036835 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9861 Printed all single excitations greater than 0.197422 Printed all double excitations greater than 0.032010 ******************************************************************************* -------------------------- 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= 0.844354 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5334668322 14.5163709338 2 0.8385429865 22.8179153829 3 0.8416547509 22.9025907986 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -459.673407757729649 @@ 4 2 -459.368331603386252 @@ 4 3 -459.365219839023894 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.5164 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.1453 % Double Excitation Contribution : 99.8547 % ||T1||/||T2|| : 0.0382 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 | | -0.017727 | | 2 3 | 2 1 | 7 | | -0.020267 | | 3 2 | 1 1 | 3 | | -0.017727 | | 3 2 | 2 1 | 4 | | -0.020267 | +-----------------------------------------------------------------------------+ | 4 1 2 2 | 1 2 1 1 | 7 8 | 112 | 0.969051 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9698 Printed all single excitations greater than 0.007625 Printed all double excitations greater than 0.199855 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 22.8179 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.3972 % Double Excitation Contribution : 3.6028 % ||T1||/||T2|| : 5.1727 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 | | -0.694248 | | 3 2 | 1 1 | 3 | | 0.694248 | +-----------------------------------------------------------------------------+ | 1 2 3 1 | 4 1 1 1 | 11 1 | 11 | -0.040297 | | 1 2 3 1 | 8 1 1 1 | 15 1 | 15 | 0.040297 | | 3 1 1 2 | 1 1 1 1 | 1 7 | 91 | -0.040297 | | 3 1 1 2 | 1 6 1 1 | 1 12 | 166 | -0.040297 | | 3 1 2 1 | 3 7 1 1 | 5 7 | 278 | -0.038005 | | 2 1 3 1 | 2 7 1 2 | 7 15 | 344 | 0.038005 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9866 Printed all single excitations greater than 0.196364 Printed all double excitations greater than 0.037962 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 22.9026 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.4283 % Double Excitation Contribution : 3.5717 % ||T1||/||T2|| : 5.1959 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 | | 0.694263 | | 3 2 | 1 1 | 3 | | 0.694263 | +-----------------------------------------------------------------------------+ | 1 2 3 1 | 4 1 1 1 | 11 1 | 11 | -0.038659 | | 3 1 1 2 | 1 6 1 1 | 1 12 | 166 | 0.038659 | | 3 1 2 1 | 3 7 1 1 | 5 7 | 278 | -0.038894 | | 2 1 3 1 | 2 7 1 2 | 7 15 | 344 | -0.038894 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9849 Printed all single excitations greater than 0.196396 Printed all double excitations greater than 0.037798 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= 0.841655 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.533623 14.520629 2 0.838545 22.817978 3 0.841658 22.902671 Converged root to diff. -0.000003 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -459.365216881667891 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.5206 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.1455 % Double Excitation Contribution : 99.8545 % ||T1||/||T2|| : 0.0382 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 | | -0.017747 | | 2 3 | 2 1 | 7 | | -0.020268 | | 3 2 | 1 1 | 3 | | -0.017747 | | 3 2 | 2 1 | 4 | | -0.020268 | +-----------------------------------------------------------------------------+ | 4 1 2 2 | 1 2 1 1 | 7 8 | 112 | 0.969030 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9698 Printed all single excitations greater than 0.007629 Printed all double excitations greater than 0.199854 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 22.8180 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.3972 % Double Excitation Contribution : 3.6028 % ||T1||/||T2|| : 5.1727 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 | | -0.694248 | | 3 2 | 1 1 | 3 | | 0.694248 | +-----------------------------------------------------------------------------+ | 1 2 3 1 | 4 1 1 1 | 11 1 | 11 | -0.040297 | | 1 2 3 1 | 8 1 1 1 | 15 1 | 15 | 0.040297 | | 3 1 1 2 | 1 1 1 1 | 1 7 | 91 | -0.040297 | | 3 1 1 2 | 1 6 1 1 | 1 12 | 166 | -0.040297 | | 3 1 2 1 | 3 7 1 1 | 5 7 | 278 | -0.038005 | | 2 1 3 1 | 2 7 1 2 | 7 15 | 344 | 0.038005 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9866 Printed all single excitations greater than 0.196364 Printed all double excitations greater than 0.037962 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 22.9027 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.4282 % Double Excitation Contribution : 3.5718 % ||T1||/||T2|| : 5.1959 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 | | 0.694263 | | 3 2 | 1 1 | 3 | | 0.694263 | +-----------------------------------------------------------------------------+ | 1 2 3 1 | 4 1 1 1 | 11 1 | 11 | -0.038659 | | 3 1 1 2 | 1 6 1 1 | 1 12 | 166 | 0.038659 | | 3 1 2 1 | 3 7 1 1 | 5 7 | 278 | -0.038894 | | 2 1 3 1 | 2 7 1 2 | 7 15 | 344 | -0.038894 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9849 Printed all single excitations greater than 0.196396 Printed all double excitations greater than 0.037798 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= 0.838545 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.533803 14.525514 2 0.838548 22.818050 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 -459.368326656120018 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.5255 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.1456 % Double Excitation Contribution : 99.8544 % ||T1||/||T2|| : 0.0382 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 | | -0.017758 | | 2 3 | 2 1 | 7 | | -0.020274 | | 3 2 | 1 1 | 3 | | -0.017758 | | 3 2 | 2 1 | 4 | | -0.020274 | +-----------------------------------------------------------------------------+ | 4 1 2 2 | 1 2 1 1 | 7 8 | 112 | 0.969002 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9698 Printed all single excitations greater than 0.007632 Printed all double excitations greater than 0.199854 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 22.8181 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.3972 % Double Excitation Contribution : 3.6028 % ||T1||/||T2|| : 5.1727 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 | | -0.694248 | | 3 2 | 1 1 | 3 | | 0.694248 | +-----------------------------------------------------------------------------+ | 1 2 3 1 | 4 1 1 1 | 11 1 | 11 | -0.040297 | | 1 2 3 1 | 8 1 1 1 | 15 1 | 15 | 0.040297 | | 3 1 1 2 | 1 1 1 1 | 1 7 | 91 | -0.040297 | | 3 1 1 2 | 1 6 1 1 | 1 12 | 166 | -0.040297 | | 3 1 2 1 | 3 7 1 1 | 5 7 | 278 | -0.038005 | | 2 1 3 1 | 2 7 1 2 | 7 15 | 344 | 0.038005 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9866 Printed all single excitations greater than 0.196364 Printed all double excitations greater than 0.037962 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.533803 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.548622 14.928766 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.548622 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.548008 14.912049 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.548008 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.548033 14.912749 Converged root to diff. -0.000026 for root 1 in 4 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -459.658841144650125 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.9127 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.1655 % Double Excitation Contribution : 99.8345 % ||T1||/||T2|| : 0.0407 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 | | -0.019678 | | 2 3 | 2 1 | 7 | | -0.020937 | | 3 2 | 1 1 | 3 | | -0.019678 | | 3 2 | 2 1 | 4 | | -0.020937 | +-----------------------------------------------------------------------------+ | 4 1 2 2 | 1 2 1 1 | 7 8 | 112 | 0.966888 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9677 Printed all single excitations greater than 0.008136 Printed all double excitations greater than 0.199834 ******************************************************************************* -------------------------- 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= 0.843771 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4767347826 12.9726133364 2 0.8030879343 21.8531343337 3 0.8410824573 22.8870178971 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -459.730139807282455 @@ 4 2 -459.403786655644865 @@ 4 3 -459.365792132639626 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.9726 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.3990 % Double Excitation Contribution (+/-): 0.1853 % / 99.4157 % ||T1||/||T2|| : 0.0633 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 | | -0.029593 | | 2 3 | 2 1 | 7 | | -0.033439 | | 3 2 | 1 1 | 3 | | 0.029593 | | 3 2 | 2 1 | 4 | | 0.033439 | +-----------------------------------------------------------------------------+ | 4 1 2 2 | 1 2 1 1 | 7 8 | (-) 112 | -0.967408 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9695 Printed all single excitations greater than 0.012633 Printed all double excitations greater than 0.199601 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 21.8531 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1571 % Double Excitation Contribution (+/-): 0.1045 % / 0.7384 % ||T1||/||T2|| : 10.8461 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 | | 0.702929 | | 3 2 | 1 1 | 3 | | 0.702929 | +-----------------------------------------------------------------------------+ | 4 2 2 1 | 1 1 1 2 | 7 4 | (-) 52 | 0.019300 | | 1 2 3 1 | 8 1 1 1 | 15 1 | (-) 15 | -0.019379 | | 3 1 1 2 | 1 1 1 1 | 1 7 | (-) 91 | 0.019379 | | 3 1 1 2 | 1 2 2 1 | 4 8 | (-) 109 | -0.019300 | | 3 1 2 1 | 3 7 1 1 | 5 7 | (-) 278 | 0.018783 | | 2 1 3 1 | 2 7 1 2 | 7 15 | (-) 344 | 0.018783 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9952 Printed all single excitations greater than 0.199155 Printed all double excitations greater than 0.018362 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 22.8870 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8498 % Double Excitation Contribution (+/-): 0.1715 % / 0.9786 % ||T1||/||T2|| : 9.2705 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 | | 0.702972 | | 3 2 | 1 1 | 3 | | -0.702972 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.014063 | | 3 2 1 1 | 1 1 2 1 | 4 1 | (-) 4 | -0.005358 | | 3 2 1 1 | 2 1 2 1 | 5 1 | (-) 5 | 0.013288 | | 3 2 1 1 | 1 2 2 1 | 4 2 | (-) 19 | 0.007606 | | 3 2 1 1 | 1 1 1 2 | 1 4 | (-) 46 | -0.005358 | | 3 2 1 1 | 2 1 1 2 | 2 4 | (+) 47 | 0.006255 | | 3 2 1 1 | 2 1 1 2 | 2 4 | (-) 47 | 0.007606 | | 3 2 1 1 | 1 2 1 2 | 1 5 | (+) 61 | 0.006255 | | 3 2 1 1 | 1 2 1 2 | 1 5 | (-) 61 | 0.013288 | | 4 2 2 1 | 1 1 1 1 | 7 1 | (-) 7 | -0.009917 | | 4 2 2 1 | 1 2 1 1 | 7 2 | (-) 22 | -0.005416 | | 4 2 2 1 | 1 1 1 2 | 7 4 | (-) 52 | -0.019594 | | 4 2 2 1 | 1 2 1 2 | 7 5 | (-) 67 | -0.007015 | | 1 2 3 1 | 1 1 1 1 | 8 1 | (-) 8 | -0.007222 | | 1 2 3 1 | 2 1 1 1 | 9 1 | (-) 9 | 0.005448 | | 1 2 3 1 | 4 1 1 1 | 11 1 | (-) 11 | -0.011886 | | 1 2 3 1 | 5 1 1 1 | 12 1 | (-) 12 | 0.009342 | | 1 2 3 1 | 8 1 1 1 | 15 1 | (+) 15 | -0.006014 | | 1 2 3 1 | 8 1 1 1 | 15 1 | (-) 15 | 0.011886 | | 1 2 3 1 | 1 1 1 2 | 8 4 | (-) 53 | -0.005280 | | 1 2 3 1 | 2 1 1 2 | 9 4 | (-) 54 | -0.005462 | | 1 2 3 1 | 2 2 1 2 | 9 5 | (-) 69 | 0.009811 | | 1 2 3 1 | 3 2 1 2 | 10 5 | (-) 70 | 0.006258 | | 3 1 1 2 | 1 1 1 1 | 1 7 | (+) 91 | 0.006014 | | 3 1 1 2 | 1 1 1 1 | 1 7 | (-) 91 | 0.011886 | | 3 1 1 2 | 1 2 1 1 | 1 8 | (-) 106 | -0.009917 | | 3 1 1 2 | 2 2 1 1 | 2 8 | (-) 107 | -0.005416 | | 3 1 1 2 | 1 2 2 1 | 4 8 | (-) 109 | -0.019594 | | 3 1 1 2 | 2 2 2 1 | 5 8 | (-) 110 | -0.007015 | | 3 1 1 2 | 1 3 1 1 | 1 9 | (-) 121 | -0.007222 | | 3 1 1 2 | 1 3 2 1 | 4 9 | (-) 124 | -0.005280 | | 3 1 1 2 | 1 4 1 1 | 1 10 | (-) 136 | 0.005448 | | 3 1 1 2 | 1 4 2 1 | 4 10 | (-) 139 | -0.005462 | | 3 1 1 2 | 2 4 2 1 | 5 10 | (-) 140 | 0.009811 | | 3 1 1 2 | 2 5 2 1 | 5 11 | (-) 155 | 0.006258 | | 3 1 1 2 | 1 6 1 1 | 1 12 | (-) 166 | 0.011886 | | 3 1 1 2 | 1 7 1 1 | 1 13 | (-) 181 | 0.009342 | | 4 1 2 2 | 1 2 1 1 | 7 8 | (-) 112 | -0.012682 | | 4 1 2 2 | 1 3 1 1 | 7 9 | (+) 127 | 0.016612 | | 4 1 2 2 | 1 3 1 1 | 7 9 | (-) 127 | 0.007185 | | 4 1 2 2 | 1 4 1 1 | 7 10 | (-) 142 | 0.014751 | | 4 1 2 2 | 1 5 1 1 | 7 11 | (+) 157 | 0.021443 | | 4 1 2 2 | 1 5 1 1 | 7 11 | (-) 157 | -0.008730 | | 4 1 2 2 | 1 7 1 1 | 7 13 | (-) 187 | -0.008843 | | 1 1 3 2 | 2 1 1 1 | 9 7 | (-) 99 | 0.009335 | | 1 1 3 2 | 3 1 1 1 | 10 7 | (-) 100 | 0.006323 | | 1 1 3 2 | 4 1 1 1 | 11 7 | (-) 101 | 0.006441 | | 1 1 3 2 | 8 1 1 1 | 15 7 | (-) 105 | -0.016964 | | 1 1 3 2 | 1 2 1 1 | 8 8 | (-) 113 | 0.007185 | | 1 1 3 2 | 2 2 1 1 | 9 8 | (-) 114 | 0.014751 | | 1 1 3 2 | 3 2 1 1 | 10 8 | (-) 115 | -0.008730 | | 1 1 3 2 | 5 2 1 1 | 12 8 | (-) 117 | -0.008843 | | 1 1 3 2 | 2 3 1 1 | 9 9 | (-) 129 | -0.004515 | | 1 1 3 2 | 3 3 1 1 | 10 9 | (-) 130 | -0.009706 | | 1 1 3 2 | 5 3 1 1 | 12 9 | (-) 132 | -0.005262 | | 1 1 3 2 | 1 4 1 1 | 8 10 | (+) 143 | 0.004460 | | 1 1 3 2 | 1 4 1 1 | 8 10 | (-) 143 | -0.004515 | | 1 1 3 2 | 3 4 1 1 | 10 10 | (-) 145 | -0.011139 | | 1 1 3 2 | 4 4 1 1 | 11 10 | (-) 146 | -0.009335 | | 1 1 3 2 | 5 4 1 1 | 12 10 | (-) 147 | 0.004439 | | 1 1 3 2 | 8 4 1 1 | 15 10 | (-) 150 | 0.009335 | | 1 1 3 2 | 1 5 1 1 | 8 11 | (+) 158 | 0.005039 | | 1 1 3 2 | 1 5 1 1 | 8 11 | (-) 158 | -0.009706 | | 1 1 3 2 | 2 5 1 1 | 9 11 | (+) 159 | -0.005935 | | 1 1 3 2 | 2 5 1 1 | 9 11 | (-) 159 | -0.011139 | | 1 1 3 2 | 3 5 1 1 | 10 11 | (-) 160 | -0.009063 | | 1 1 3 2 | 4 5 1 1 | 11 11 | (-) 161 | -0.006323 | | 1 1 3 2 | 8 5 1 1 | 15 11 | (-) 165 | 0.006323 | | 1 1 3 2 | 2 6 1 1 | 9 12 | (-) 174 | 0.009335 | | 1 1 3 2 | 3 6 1 1 | 10 12 | (-) 175 | 0.006323 | | 1 1 3 2 | 4 6 1 1 | 11 12 | (-) 176 | 0.016964 | | 1 1 3 2 | 8 6 1 1 | 15 12 | (-) 180 | -0.006441 | | 1 1 3 2 | 1 7 1 1 | 8 13 | (+) 188 | 0.005665 | | 1 1 3 2 | 1 7 1 1 | 8 13 | (-) 188 | -0.005262 | | 1 1 3 2 | 2 7 1 1 | 9 13 | (+) 189 | 0.006289 | | 1 1 3 2 | 2 7 1 1 | 9 13 | (-) 189 | 0.004439 | | 1 1 3 2 | 3 7 1 1 | 10 13 | (+) 190 | 0.006982 | | 1 1 3 2 | 5 7 1 1 | 12 13 | (-) 192 | 0.006369 | | 4 1 1 1 | 1 3 1 1 | 1 3 | (-) 242 | 0.015778 | | 4 1 1 1 | 1 6 2 1 | 2 6 | (-) 267 | 0.004513 | | 4 1 1 1 | 1 7 1 1 | 1 7 | (+) 274 | -0.006014 | | 4 1 1 1 | 1 7 1 1 | 1 7 | (-) 274 | -0.015778 | | 4 1 1 1 | 1 8 1 1 | 1 8 | (-) 282 | 0.004513 | | 4 1 1 1 | 1 5 1 2 | 1 13 | (+) 322 | 0.004558 | | 4 1 1 1 | 1 5 1 2 | 1 13 | (-) 322 | -0.008049 | | 4 1 1 1 | 1 7 2 2 | 2 15 | (+) 339 | 0.005830 | | 4 1 1 1 | 1 8 1 2 | 1 16 | (-) 346 | 0.004919 | | 3 1 2 1 | 2 3 1 1 | 4 3 | (-) 245 | -0.015778 | | 3 1 2 1 | 3 6 1 1 | 5 6 | (-) 270 | -0.007491 | | 3 1 2 1 | 3 7 1 1 | 5 7 | (-) 278 | -0.019026 | | 3 1 2 1 | 3 8 1 1 | 5 8 | (-) 286 | 0.016685 | | 3 1 2 1 | 1 1 1 2 | 3 9 | (-) 292 | 0.006546 | | 3 1 2 1 | 3 2 1 2 | 5 10 | (+) 302 | -0.006178 | | 3 1 2 1 | 1 7 1 2 | 3 15 | (+) 340 | -0.006014 | | 3 1 2 1 | 1 7 1 2 | 3 15 | (-) 340 | -0.015778 | | 3 1 2 1 | 1 8 1 2 | 3 16 | (-) 348 | 0.004513 | | 2 1 3 1 | 2 5 1 1 | 7 5 | (-) 264 | -0.004513 | | 2 1 3 1 | 3 6 1 1 | 8 6 | (+) 273 | -0.005830 | | 2 1 3 1 | 2 7 1 1 | 7 7 | (-) 280 | -0.004919 | | 2 1 3 1 | 3 2 1 2 | 8 10 | (+) 305 | -0.004867 | | 2 1 3 1 | 2 3 1 2 | 7 11 | (-) 312 | -0.007564 | | 2 1 3 1 | 2 6 1 2 | 7 14 | (-) 336 | 0.007491 | | 2 1 3 1 | 2 7 1 2 | 7 15 | (-) 344 | 0.019026 | | 4 2 1 2 | 1 1 2 1 | 2 17 | (-) 355 | -0.016685 | | 4 2 1 2 | 1 3 2 1 | 2 19 | (+) 371 | 0.004867 | | 3 2 2 2 | 3 1 1 1 | 5 17 | (-) 358 | -0.006546 | | 2 2 3 2 | 2 2 1 1 | 7 18 | (+) 368 | 0.006178 | | 2 2 3 2 | 1 3 1 1 | 6 19 | (-) 375 | 0.007564 | | 3 3 2 3 | 1 2 1 1 | 3 21 | (+) 388 | -0.004558 | | 3 3 2 3 | 1 2 1 1 | 3 21 | (-) 388 | 0.008049 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9993 Printed all single excitations greater than 0.198846 Printed all double excitations greater than 0.004290 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= 0.841082 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.476896 12.977007 2 0.803090 21.853182 3 0.841084 22.887071 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 -459.365790176111773 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.9770 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.3996 % Double Excitation Contribution (+/-): 0.1854 % / 99.4150 % ||T1||/||T2|| : 0.0633 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 | | -0.029627 | | 2 3 | 2 1 | 7 | | -0.033453 | | 3 2 | 1 1 | 3 | | 0.029627 | | 3 2 | 2 1 | 4 | | 0.033453 | +-----------------------------------------------------------------------------+ | 4 1 2 2 | 1 2 1 1 | 7 8 | (-) 112 | -0.967384 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9694 Printed all single excitations greater than 0.012642 Printed all double excitations greater than 0.199600 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 21.8532 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1571 % Double Excitation Contribution (+/-): 0.1045 % / 0.7384 % ||T1||/||T2|| : 10.8461 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 | | 0.702929 | | 3 2 | 1 1 | 3 | | 0.702929 | +-----------------------------------------------------------------------------+ | 4 2 2 1 | 1 1 1 2 | 7 4 | (-) 52 | 0.019300 | | 1 2 3 1 | 8 1 1 1 | 15 1 | (-) 15 | -0.019379 | | 3 1 1 2 | 1 1 1 1 | 1 7 | (-) 91 | 0.019379 | | 3 1 1 2 | 1 2 2 1 | 4 8 | (-) 109 | -0.019300 | | 3 1 2 1 | 3 7 1 1 | 5 7 | (-) 278 | 0.018783 | | 2 1 3 1 | 2 7 1 2 | 7 15 | (-) 344 | 0.018783 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9952 Printed all single excitations greater than 0.199155 Printed all double excitations greater than 0.018362 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 22.8871 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8498 % Double Excitation Contribution (+/-): 0.1715 % / 0.9787 % ||T1||/||T2|| : 9.2705 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 | | 0.702972 | | 3 2 | 1 1 | 3 | | -0.702972 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.014063 | | 3 2 1 1 | 1 1 2 1 | 4 1 | (-) 4 | -0.005358 | | 3 2 1 1 | 2 1 2 1 | 5 1 | (-) 5 | 0.013288 | | 3 2 1 1 | 1 2 2 1 | 4 2 | (-) 19 | 0.007606 | | 3 2 1 1 | 1 1 1 2 | 1 4 | (-) 46 | -0.005358 | | 3 2 1 1 | 2 1 1 2 | 2 4 | (+) 47 | 0.006255 | | 3 2 1 1 | 2 1 1 2 | 2 4 | (-) 47 | 0.007606 | | 3 2 1 1 | 1 2 1 2 | 1 5 | (+) 61 | 0.006255 | | 3 2 1 1 | 1 2 1 2 | 1 5 | (-) 61 | 0.013288 | | 4 2 2 1 | 1 1 1 1 | 7 1 | (-) 7 | -0.009917 | | 4 2 2 1 | 1 2 1 1 | 7 2 | (-) 22 | -0.005416 | | 4 2 2 1 | 1 1 1 2 | 7 4 | (-) 52 | -0.019594 | | 4 2 2 1 | 1 2 1 2 | 7 5 | (-) 67 | -0.007015 | | 1 2 3 1 | 1 1 1 1 | 8 1 | (-) 8 | -0.007222 | | 1 2 3 1 | 2 1 1 1 | 9 1 | (-) 9 | 0.005448 | | 1 2 3 1 | 4 1 1 1 | 11 1 | (-) 11 | -0.011886 | | 1 2 3 1 | 5 1 1 1 | 12 1 | (-) 12 | 0.009342 | | 1 2 3 1 | 8 1 1 1 | 15 1 | (+) 15 | -0.006014 | | 1 2 3 1 | 8 1 1 1 | 15 1 | (-) 15 | 0.011886 | | 1 2 3 1 | 1 1 1 2 | 8 4 | (-) 53 | -0.005280 | | 1 2 3 1 | 2 1 1 2 | 9 4 | (-) 54 | -0.005462 | | 1 2 3 1 | 2 2 1 2 | 9 5 | (-) 69 | 0.009811 | | 1 2 3 1 | 3 2 1 2 | 10 5 | (-) 70 | 0.006258 | | 3 1 1 2 | 1 1 1 1 | 1 7 | (+) 91 | 0.006014 | | 3 1 1 2 | 1 1 1 1 | 1 7 | (-) 91 | 0.011886 | | 3 1 1 2 | 1 2 1 1 | 1 8 | (-) 106 | -0.009917 | | 3 1 1 2 | 2 2 1 1 | 2 8 | (-) 107 | -0.005416 | | 3 1 1 2 | 1 2 2 1 | 4 8 | (-) 109 | -0.019594 | | 3 1 1 2 | 2 2 2 1 | 5 8 | (-) 110 | -0.007015 | | 3 1 1 2 | 1 3 1 1 | 1 9 | (-) 121 | -0.007222 | | 3 1 1 2 | 1 3 2 1 | 4 9 | (-) 124 | -0.005280 | | 3 1 1 2 | 1 4 1 1 | 1 10 | (-) 136 | 0.005448 | | 3 1 1 2 | 1 4 2 1 | 4 10 | (-) 139 | -0.005462 | | 3 1 1 2 | 2 4 2 1 | 5 10 | (-) 140 | 0.009811 | | 3 1 1 2 | 2 5 2 1 | 5 11 | (-) 155 | 0.006258 | | 3 1 1 2 | 1 6 1 1 | 1 12 | (-) 166 | 0.011886 | | 3 1 1 2 | 1 7 1 1 | 1 13 | (-) 181 | 0.009342 | | 4 1 2 2 | 1 2 1 1 | 7 8 | (-) 112 | -0.012691 | | 4 1 2 2 | 1 3 1 1 | 7 9 | (+) 127 | 0.016612 | | 4 1 2 2 | 1 3 1 1 | 7 9 | (-) 127 | 0.007185 | | 4 1 2 2 | 1 4 1 1 | 7 10 | (-) 142 | 0.014751 | | 4 1 2 2 | 1 5 1 1 | 7 11 | (+) 157 | 0.021443 | | 4 1 2 2 | 1 5 1 1 | 7 11 | (-) 157 | -0.008729 | | 4 1 2 2 | 1 7 1 1 | 7 13 | (-) 187 | -0.008842 | | 1 1 3 2 | 2 1 1 1 | 9 7 | (-) 99 | 0.009335 | | 1 1 3 2 | 3 1 1 1 | 10 7 | (-) 100 | 0.006323 | | 1 1 3 2 | 4 1 1 1 | 11 7 | (-) 101 | 0.006441 | | 1 1 3 2 | 8 1 1 1 | 15 7 | (-) 105 | -0.016964 | | 1 1 3 2 | 1 2 1 1 | 8 8 | (-) 113 | 0.007185 | | 1 1 3 2 | 2 2 1 1 | 9 8 | (-) 114 | 0.014751 | | 1 1 3 2 | 3 2 1 1 | 10 8 | (-) 115 | -0.008729 | | 1 1 3 2 | 5 2 1 1 | 12 8 | (-) 117 | -0.008842 | | 1 1 3 2 | 2 3 1 1 | 9 9 | (-) 129 | -0.004515 | | 1 1 3 2 | 3 3 1 1 | 10 9 | (-) 130 | -0.009706 | | 1 1 3 2 | 5 3 1 1 | 12 9 | (-) 132 | -0.005262 | | 1 1 3 2 | 1 4 1 1 | 8 10 | (+) 143 | 0.004460 | | 1 1 3 2 | 1 4 1 1 | 8 10 | (-) 143 | -0.004515 | | 1 1 3 2 | 3 4 1 1 | 10 10 | (-) 145 | -0.011139 | | 1 1 3 2 | 4 4 1 1 | 11 10 | (-) 146 | -0.009335 | | 1 1 3 2 | 5 4 1 1 | 12 10 | (-) 147 | 0.004439 | | 1 1 3 2 | 8 4 1 1 | 15 10 | (-) 150 | 0.009335 | | 1 1 3 2 | 1 5 1 1 | 8 11 | (+) 158 | 0.005039 | | 1 1 3 2 | 1 5 1 1 | 8 11 | (-) 158 | -0.009706 | | 1 1 3 2 | 2 5 1 1 | 9 11 | (+) 159 | -0.005935 | | 1 1 3 2 | 2 5 1 1 | 9 11 | (-) 159 | -0.011139 | | 1 1 3 2 | 3 5 1 1 | 10 11 | (-) 160 | -0.009063 | | 1 1 3 2 | 4 5 1 1 | 11 11 | (-) 161 | -0.006323 | | 1 1 3 2 | 8 5 1 1 | 15 11 | (-) 165 | 0.006323 | | 1 1 3 2 | 2 6 1 1 | 9 12 | (-) 174 | 0.009335 | | 1 1 3 2 | 3 6 1 1 | 10 12 | (-) 175 | 0.006323 | | 1 1 3 2 | 4 6 1 1 | 11 12 | (-) 176 | 0.016964 | | 1 1 3 2 | 8 6 1 1 | 15 12 | (-) 180 | -0.006441 | | 1 1 3 2 | 1 7 1 1 | 8 13 | (+) 188 | 0.005665 | | 1 1 3 2 | 1 7 1 1 | 8 13 | (-) 188 | -0.005262 | | 1 1 3 2 | 2 7 1 1 | 9 13 | (+) 189 | 0.006289 | | 1 1 3 2 | 2 7 1 1 | 9 13 | (-) 189 | 0.004439 | | 1 1 3 2 | 3 7 1 1 | 10 13 | (+) 190 | 0.006982 | | 1 1 3 2 | 5 7 1 1 | 12 13 | (-) 192 | 0.006369 | | 4 1 1 1 | 1 3 1 1 | 1 3 | (-) 242 | 0.015778 | | 4 1 1 1 | 1 6 2 1 | 2 6 | (-) 267 | 0.004513 | | 4 1 1 1 | 1 7 1 1 | 1 7 | (+) 274 | -0.006014 | | 4 1 1 1 | 1 7 1 1 | 1 7 | (-) 274 | -0.015778 | | 4 1 1 1 | 1 8 1 1 | 1 8 | (-) 282 | 0.004513 | | 4 1 1 1 | 1 5 1 2 | 1 13 | (+) 322 | 0.004558 | | 4 1 1 1 | 1 5 1 2 | 1 13 | (-) 322 | -0.008049 | | 4 1 1 1 | 1 7 2 2 | 2 15 | (+) 339 | 0.005830 | | 4 1 1 1 | 1 8 1 2 | 1 16 | (-) 346 | 0.004919 | | 3 1 2 1 | 2 3 1 1 | 4 3 | (-) 245 | -0.015778 | | 3 1 2 1 | 3 6 1 1 | 5 6 | (-) 270 | -0.007491 | | 3 1 2 1 | 3 7 1 1 | 5 7 | (-) 278 | -0.019027 | | 3 1 2 1 | 3 8 1 1 | 5 8 | (-) 286 | 0.016685 | | 3 1 2 1 | 1 1 1 2 | 3 9 | (-) 292 | 0.006546 | | 3 1 2 1 | 3 2 1 2 | 5 10 | (+) 302 | -0.006178 | | 3 1 2 1 | 1 7 1 2 | 3 15 | (+) 340 | -0.006014 | | 3 1 2 1 | 1 7 1 2 | 3 15 | (-) 340 | -0.015778 | | 3 1 2 1 | 1 8 1 2 | 3 16 | (-) 348 | 0.004513 | | 2 1 3 1 | 2 5 1 1 | 7 5 | (-) 264 | -0.004513 | | 2 1 3 1 | 3 6 1 1 | 8 6 | (+) 273 | -0.005830 | | 2 1 3 1 | 2 7 1 1 | 7 7 | (-) 280 | -0.004919 | | 2 1 3 1 | 3 2 1 2 | 8 10 | (+) 305 | -0.004867 | | 2 1 3 1 | 2 3 1 2 | 7 11 | (-) 312 | -0.007564 | | 2 1 3 1 | 2 6 1 2 | 7 14 | (-) 336 | 0.007491 | | 2 1 3 1 | 2 7 1 2 | 7 15 | (-) 344 | 0.019027 | | 4 2 1 2 | 1 1 2 1 | 2 17 | (-) 355 | -0.016685 | | 4 2 1 2 | 1 3 2 1 | 2 19 | (+) 371 | 0.004867 | | 3 2 2 2 | 3 1 1 1 | 5 17 | (-) 358 | -0.006546 | | 2 2 3 2 | 2 2 1 1 | 7 18 | (+) 368 | 0.006178 | | 2 2 3 2 | 1 3 1 1 | 6 19 | (-) 375 | 0.007564 | | 3 3 2 3 | 1 2 1 1 | 3 21 | (+) 388 | -0.004558 | | 3 3 2 3 | 1 2 1 1 | 3 21 | (-) 388 | 0.008049 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9993 Printed all single excitations greater than 0.198846 Printed all double excitations greater than 0.004290 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= 0.803090 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.479120 13.037517 2 0.803128 21.854233 Converged root to diff. -0.000039 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -459.403746279906102 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.0375 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.4074 % Double Excitation Contribution (+/-): 0.1868 % / 99.4058 % ||T1||/||T2|| : 0.0640 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 | | -0.030081 | | 2 3 | 2 1 | 7 | | -0.033635 | | 3 2 | 1 1 | 3 | | 0.030081 | | 3 2 | 2 1 | 4 | | 0.033635 | +-----------------------------------------------------------------------------+ | 4 1 2 2 | 1 2 1 1 | 7 8 | (-) 112 | -0.967014 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9691 Printed all single excitations greater than 0.012766 Printed all double excitations greater than 0.199592 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 21.8542 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1580 % Double Excitation Contribution (+/-): 0.1044 % / 0.7377 % ||T1||/||T2|| : 10.8518 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 | | 0.702932 | | 3 2 | 1 1 | 3 | | 0.702932 | +-----------------------------------------------------------------------------+ | 4 2 2 1 | 1 1 1 2 | 7 4 | (-) 52 | 0.019279 | | 1 2 3 1 | 8 1 1 1 | 15 1 | (-) 15 | -0.019372 | | 3 1 1 2 | 1 1 1 1 | 1 7 | (-) 91 | 0.019372 | | 3 1 1 2 | 1 2 2 1 | 4 8 | (-) 109 | -0.019279 | | 3 1 2 1 | 3 7 1 1 | 5 7 | (-) 278 | 0.018775 | | 2 1 3 1 | 2 7 1 2 | 7 15 | (-) 344 | 0.018775 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9952 Printed all single excitations greater than 0.199156 Printed all double excitations greater than 0.018352 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.479120 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.494614 13.459120 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.494614 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.493988 13.442095 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.493988 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.494013 13.442785 Converged root to diff. -0.000025 for root 1 in 4 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -459.712861331308943 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.4428 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.4678 % Double Excitation Contribution (+/-): 0.1954 % / 99.3368 % ||T1||/||T2|| : 0.0686 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 | | -0.033559 | | 2 3 | 2 1 | 7 | | -0.034808 | | 3 2 | 1 1 | 3 | | 0.033559 | | 3 2 | 2 1 | 4 | | 0.034808 | +-----------------------------------------------------------------------------+ | 4 1 2 2 | 1 2 1 1 | 7 8 | (-) 112 | -0.964553 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9670 Printed all single excitations greater than 0.013679 Printed all double excitations greater than 0.199532 ******************************************************************************* ******************************************************************************* * * * * * SUMMARY OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* Total SCF energy: -460.0309569686 Total MP2 energy: -460.1839583775 Total CC2 energy: -460.1848928330 +=============================================================================+ | sym. | Exci. | CC2 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.3691225 | 10.04433 | 81013.028 | 97.65 | | ^1A1 | 2 | 0.6962648 | 18.94633 | 152812.455 | 89.42 | | ^1A1 | 3 | 0.7997240 | 21.76160 | 175519.121 | 95.18 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.1832993 | 4.98783 | 40229.548 | 99.65 | | ^3A1 | 2 | 0.6405763 | 17.43097 | 140590.247 | 98.66 | | ^3A1 | 3 | 0.7097523 | 19.31334 | 155772.625 | 99.45 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.1749609 | 4.76093 | 38399.469 | 95.79 | | ^1B1 | 2 | 0.6708652 | 18.25517 | 147237.897 | 93.82 | | ^1B1 | 3 | 0.8219901 | 22.36749 | 180405.966 | 97.69 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.1536470 | 4.18095 | 33721.621 | 99.02 | | ^3B1 | 2 | 0.6613557 | 17.99640 | 145150.791 | 98.01 | | ^3B1 | 3 | 0.7847771 | 21.35487 | 172238.670 | 99.32 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.1749609 | 4.76093 | 38399.469 | 95.79 | | ^1B2 | 2 | 0.6708652 | 18.25517 | 147237.897 | 93.82 | | ^1B2 | 3 | 0.8219901 | 22.36749 | 180405.966 | 97.69 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.1536470 | 4.18095 | 33721.621 | 99.02 | | ^3B2 | 2 | 0.6613557 | 17.99640 | 145150.791 | 98.01 | | ^3B2 | 3 | 0.7847771 | 21.35487 | 172238.670 | 99.32 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.8491777 | 23.10730 | 186372.950 | 98.46 | | ^1A2 | 2 | 0.8501406 | 23.13350 | 186584.291 | 98.26 | | ^1A2 | 3 | 0.9669366 | 26.31168 | 212218.048 | 98.12 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.8110535 | 22.06989 | 178005.670 | 99.61 | | ^3A2 | 2 | 0.8522040 | 23.18965 | 187037.147 | 99.50 | | ^3A2 | 3 | 0.9264973 | 25.21128 | 203342.660 | 99.56 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -459.8157703130 2 ^1A1 -459.4886280508 3 ^1A1 -459.3851688651 1 ^3A1 -460.0015935239 2 ^3A1 -459.5443165304 3 ^3A1 -459.4751405253 1 ^1B1 -460.0099319779 2 ^1B1 -459.5140276051 3 ^1B1 -459.3629027618 1 ^3B1 -460.0312458218 2 ^3B1 -459.5235371632 3 ^3B1 -459.4001157027 1 ^1B2 -460.0099319779 2 ^1B2 -459.5140276051 3 ^1B2 -459.3629027618 1 ^3B2 -460.0312458218 2 ^3B2 -459.5235371632 3 ^3B2 -459.4001157027 1 ^1A2 -459.3357151824 2 ^1A2 -459.3347522415 3 ^1A2 -459.2179562519 1 ^3A2 -459.3738393147 2 ^3A2 -459.3326888766 3 ^3A2 -459.2583954951 Total SCF energy: -460.0309569686 Total RSTAR energy: -460.1848928330 Total CCSD energy: -460.2035029346 +=============================================================================+ | sym. | Exci. | CCSD Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.3674810 | 9.99967 | 80652.763 | 94.80 | | ^1A1 | 2 | 0.5892656 | 16.03473 | 129328.849 | 54.42 | | ^1A1 | 3 | 0.6817488 | 18.55133 | 149626.565 | 9.87 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.1862335 | 5.06767 | 40873.537 | 99.51 | | ^3A1 | 2 | 0.6058914 | 16.48714 | 132977.796 | 95.90 | | ^3A1 | 3 | 0.7093450 | 19.30226 | 155683.236 | 98.95 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.1649372 | 4.48817 | 36199.536 | 89.95 | | ^1B1 | 2 | 0.6080008 | 16.54454 | 133440.746 | 13.86 | | ^1B1 | 3 | 0.6720739 | 18.28806 | 147503.177 | 80.40 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.1486642 | 4.04536 | 32628.012 | 97.87 | | ^3B1 | 2 | 0.5583711 | 15.19405 | 122548.299 | 24.81 | | ^3B1 | 3 | 0.6612703 | 17.99408 | 145132.056 | 96.58 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.1649372 | 4.48817 | 36199.536 | 89.95 | | ^1B2 | 2 | 0.6080008 | 16.54454 | 133440.746 | 13.86 | | ^1B2 | 3 | 0.6720739 | 18.28806 | 147503.177 | 80.40 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.1486642 | 4.04536 | 32628.012 | 97.87 | | ^3B2 | 2 | 0.5583711 | 15.19405 | 122548.299 | 24.81 | | ^3B2 | 3 | 0.6612703 | 17.99408 | 145132.056 | 96.58 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.6356547 | 17.29704 | 139510.071 | 0.38 | | ^1A2 | 2 | 0.8410181 | 22.88527 | 184582.125 | 96.69 | | ^1A2 | 3 | 0.8443535 | 22.97603 | 185314.182 | 96.74 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.5800180 | 15.78309 | 127299.245 | 1.07 | | ^3A2 | 2 | 0.8057423 | 21.92536 | 176839.982 | 99.25 | | ^3A2 | 3 | 0.8437712 | 22.96018 | 185186.371 | 99.01 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -459.8360219060 2 ^1A1 -459.6142373335 3 ^1A1 -459.5217541376 1 ^3A1 -460.0172693953 2 ^3A1 -459.5976115091 3 ^3A1 -459.4941579113 1 ^1B1 -460.0385657111 2 ^1B1 -459.5955021544 3 ^1B1 -459.5314290014 1 ^3B1 -460.0548387734 2 ^3B1 -459.6451317940 3 ^3B1 -459.5422326276 1 ^1B2 -460.0385657111 2 ^1B2 -459.5955021544 3 ^1B2 -459.5314290014 1 ^3B2 -460.0548387734 2 ^3B2 -459.6451317940 3 ^3B2 -459.5422326276 1 ^1A2 -459.5678482750 2 ^1A2 -459.3624848835 3 ^1A2 -459.3591493854 1 ^3A2 -459.6234848930 2 ^3A2 -459.3977606837 3 ^3A2 -459.3597317346 Total SCF energy: -460.0309569686 Total RSTAR energy: -460.2035029346 Total CC3 energy: -460.2068745899 +=============================================================================+ | sym. | Exci. | CC3 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.3634909 | 9.89109 | 79777.022 | 94.03 | | ^1A1 | 2 | 0.5472819 | 14.89230 | 120114.492 | 33.29 | | ^1A1 | 3 | 0.6346327 | 17.26924 | 139285.783 | 19.98 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.1870707 | 5.09045 | 41057.278 | 99.49 | | ^3A1 | 2 | 0.6007320 | 16.34675 | 131845.438 | 95.06 | | ^3A1 | 3 | 0.7079522 | 19.26436 | 155377.538 | 98.80 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.1597490 | 4.34699 | 35060.852 | 87.97 | | ^1B1 | 2 | 0.5601387 | 15.24215 | 122936.238 | 11.17 | | ^1B1 | 3 | 0.6628768 | 18.03779 | 145484.636 | 85.74 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.1450531 | 3.94709 | 31835.468 | 97.44 | | ^3B1 | 2 | 0.5089804 | 13.85006 | 111708.280 | 24.56 | | ^3B1 | 3 | 0.6547621 | 17.81698 | 143703.678 | 96.27 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.1597490 | 4.34699 | 35060.852 | 87.97 | | ^1B2 | 2 | 0.5601387 | 15.24215 | 122936.238 | 11.17 | | ^1B2 | 3 | 0.6628768 | 18.03779 | 145484.636 | 85.74 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.1450531 | 3.94709 | 31835.468 | 97.44 | | ^3B2 | 2 | 0.5089804 | 13.85006 | 111708.280 | 24.56 | | ^3B2 | 3 | 0.6547621 | 17.81698 | 143703.678 | 96.27 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.5480334 | 14.91275 | 120279.437 | 0.17 | | ^1A2 | 2 | 0.8385479 | 22.81805 | 184039.997 | 96.40 | | ^1A2 | 3 | 0.8416577 | 22.90267 | 184722.514 | 96.43 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.4940133 | 13.44278 | 108423.377 | 0.47 | | ^3A2 | 2 | 0.8031283 | 21.85423 | 176266.288 | 99.16 | | ^3A2 | 3 | 0.8410844 | 22.88707 | 184596.690 | 98.85 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -459.8433837307 2 ^1A1 -459.6595926899 3 ^1A1 -459.5722418602 1 ^3A1 -460.0198038639 2 ^3A1 -459.6061425679 3 ^3A1 -459.4989224306 1 ^1B1 -460.0471255907 2 ^1B1 -459.6467358711 3 ^1B1 -459.5439978103 1 ^3B1 -460.0618215240 2 ^3B1 -459.6978942095 3 ^3B1 -459.5521124506 1 ^1B2 -460.0471255907 2 ^1B2 -459.6467358711 3 ^1B2 -459.5439978103 1 ^3B2 -460.0618215240 2 ^3B2 -459.6978942095 3 ^3B2 -459.5521124506 1 ^1A2 -459.6588411447 2 ^1A2 -459.3683266561 3 ^1A2 -459.3652168817 1 ^3A2 -459.7128613313 2 ^3A2 -459.4037462799 3 ^3A2 -459.3657901761 1 a.u. = 27.21138 eV. 1 a.u. = 219474.62934 cm-1. ******************************************************************************* ******************************************************************************* * * * * * END OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* CPU and wall time for CC : 166.023 70.265 Date and time (Linux) : Thu Jan 16 08:12:36 2020 Host name : nazare094.cluster .-------------------------------------. | End of Coupled Cluster Section (CC) | `-------------------------------------' Total CPU time used in DALTON: 2 minutes 46 seconds Total wall time used in DALTON: 1 minute 10 seconds Date and time (Linux) : Thu Jan 16 08:12:36 2020 Host name : nazare094.cluster