************************************************************************ *************** 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 08:14:56 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 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 *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 1.800 ******************************************************************* *********** 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 0.05042392 Isotope 1 1 : 0.00000000 0.00000000 -1.74957608 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 -1.7495760837 Cl : 4 x 0.0000000000 5 y 0.0000000000 6 z 0.0504239163 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 : 0.952519 0.000000 Max interatomic separation is 0.9525 Angstrom ( 1.8000 Bohr) between atoms 2 and 1, "Cl " and "H ". Min HX interatomic separation is 0.9525 Angstrom ( 1.8000 Bohr) Bond distances (Angstrom): -------------------------- atom 1 atom 2 distance ------ ------ -------- bond distance: Cl H 0.952519 Principal moments of inertia (u*A**2) and principal axes -------------------------------------------------------- IA 0.000000 0.000000 0.000000 1.000000 IB 0.888777 0.000000 1.000000 0.000000 IC 0.888777 1.000000 0.000000 0.000000 Rotational constants -------------------- @ The molecule is linear. B = 568623.06 MHz ( 18.967224 cm-1) @ Nuclear repulsion energy : 9.444444444444 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 -0.89236951 -2.26817690 -7.56582375 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: 0.07 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 -104.884616 -10.699109 -8.074438 -2.579658 -0.679982 -0.259870 -0.222224 -0.060692 -0.015559 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 08:14:56 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 -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 -459.785691578 1.58D+00 -4.60D+02 5 2 2 0 Virial theorem: -V/T = 2.001739 @ MULPOP H 0.14; Cl -0.14; 1 Level shift: doubly occupied orbital energies shifted by -2.00D-01 ----------------------------------------------------------------------------- @ 2 -459.947450311 3.09D-01 -1.62D-01 5 2 2 0 Virial theorem: -V/T = 1.997471 @ MULPOP H -0.09; Cl 0.09; 2 Level shift: doubly occupied orbital energies shifted by -5.00D-02 ----------------------------------------------------------------------------- @ 3 -459.956639373 8.35D-02 -9.19D-03 5 2 2 0 Virial theorem: -V/T = 1.998188 @ MULPOP H -0.08; Cl 0.08; 3 Level shift: doubly occupied orbital energies shifted by -2.50D-02 ----------------------------------------------------------------------------- @ 4 -459.957428530 1.59D-02 -7.89D-04 5 2 2 0 Virial theorem: -V/T = 1.998032 @ MULPOP H -0.06; Cl 0.06; ----------------------------------------------------------------------------- @ 5 -459.957466450 1.61D-03 -3.79D-05 5 2 2 0 Virial theorem: -V/T = 1.998027 @ MULPOP H -0.06; Cl 0.06; ----------------------------------------------------------------------------- @ 6 -459.957466757 1.59D-04 -3.07D-07 5 2 2 0 Virial theorem: -V/T = 1.998032 @ MULPOP H -0.05; Cl 0.05; ----------------------------------------------------------------------------- @ 7 -459.957466760 4.14D-05 -3.22D-09 5 2 2 0 Virial theorem: -V/T = 1.998031 @ MULPOP H -0.05; Cl 0.05; ----------------------------------------------------------------------------- @ 8 -459.957466760 1.10D-05 -2.04D-10 5 2 2 0 Virial theorem: -V/T = 1.998031 @ MULPOP H -0.05; Cl 0.05; ----------------------------------------------------------------------------- @ 9 -459.957466760 7.53D-07 -1.63D-11 5 2 2 0 @ *** DIIS converged in 9 iterations ! @ Converged SCF energy, gradient: -459.957466760297 7.53D-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 -104.82677783 -10.56594207 -8.03795499 -1.20368803 -0.67993910 0.20565928 0.48415979 0.74271680 0.97363547 1.04354547 1.60978827 3.25667768 3.47060964 2 B1 -8.02831298 -0.48141065 0.73714680 0.87548275 1.92444478 3 B2 -8.02831298 -0.48141065 0.73714680 0.87548275 1.92444478 4 A2 0.97363547 E(LUMO) : 0.20565928 au (symmetry 1) - E(HOMO) : -0.48141065 au (symmetry 3) ------------------------------------------ gap : 0.68706993 au --- Writing SIRIFC interface file CPU and wall time for SCF : 0.024 0.006 .-----------------------------------. | --- Final results from SIRIUS --- | `-----------------------------------' @ Spin multiplicity: 1 @ Spatial symmetry: 1 ( irrep A1 in C2v ) @ Total charge of molecule: 0 @ Final HF energy: -459.957466760297 @ Nuclear repulsion: 9.444444444444 @ Electronic energy: -469.401911204742 @ Final gradient norm: 0.000000752589 Date and time (Linux) : Thu Jan 16 08:14:56 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 0.0001 -0.0045 0.5844 -0.6677 0.0252 -1.3298 2 H :s -0.0001 -0.0021 0.0030 -0.2748 0.2832 2.2520 0.5727 3 H :pz -0.0000 -0.0001 -0.0011 0.0654 -0.0369 0.0107 0.1481 4 Cl :s 1.0000 -0.0001 0.0001 -0.0037 -0.0006 0.0273 -0.0290 5 Cl :s 0.0001 -1.0022 0.0080 -0.0318 0.0028 0.1588 -0.1849 6 Cl :s 0.0007 -0.0120 -0.0036 0.8327 0.3951 -0.0462 -0.2243 7 Cl :s 0.0003 0.0022 0.0010 -0.1033 0.2098 -1.7116 0.8614 8 Cl :pz -0.0001 0.0084 0.9997 0.0334 -0.0270 -0.0038 0.0702 9 Cl :pz 0.0000 0.0024 0.0002 -0.1501 0.7560 0.2377 0.3047 10 Cl :pz -0.0001 -0.0025 -0.0015 0.0815 -0.1347 0.7846 -1.2373 11 Cl :dxx -0.0003 0.0030 0.0008 -0.0060 0.0160 0.0320 0.0997 12 Cl :dyy -0.0003 0.0030 0.0008 -0.0060 0.0160 0.0320 0.0997 13 Cl :dzz -0.0003 0.0024 0.0002 0.0074 -0.0340 0.0302 -0.2594 Orbital 8 9 10 11 12 13 1 H :s 0.0108 0.0000 0.0614 1.7508 -2.0465 5.4099 2 H :s 0.0704 0.0000 -2.1509 -0.7910 0.0604 -2.9217 3 H :pz -0.1663 -0.0000 -0.2735 -0.6694 -0.9976 2.0862 4 Cl :s 0.1190 0.0000 -0.1954 0.0829 0.0403 -0.1737 5 Cl :s 0.7622 0.0000 -1.2831 0.5407 0.8409 -0.8510 6 Cl :s 1.7436 -0.0000 -2.9749 0.9788 3.8990 -0.5728 7 Cl :s -2.5879 -0.0000 5.5990 -1.7473 1.0249 1.3376 8 Cl :pz 0.0982 -0.0000 0.0745 -0.0950 -0.2930 0.7406 9 Cl :pz 1.2178 0.0000 0.8916 -0.1552 -1.3669 3.6887 10 Cl :pz -1.3174 0.0000 -1.9214 0.7976 0.0883 -1.6766 11 Cl :dxx 0.0681 -0.5000 -0.2673 0.3261 -1.0717 -0.3424 12 Cl :dyy 0.0681 0.5000 -0.2673 0.3261 -1.0717 -0.3424 13 Cl :dzz 0.3474 0.0000 -0.0193 -0.4403 -0.5325 -1.5416 Molecular orbitals for symmetry species 2 (B1 ) ------------------------------------------------ Orbital 1 2 3 4 5 1 H :px 0.0002 -0.0331 -0.1283 -0.2702 1.2738 2 Cl :px 1.0000 0.0022 -0.1799 0.0547 -0.0817 3 Cl :px -0.0017 -0.9694 -1.7143 0.5037 -0.5563 4 Cl :px 0.0000 -0.0196 2.0250 -0.4119 0.0693 5 Cl :dxz -0.0004 0.0207 0.1204 0.8153 0.8858 Molecular orbitals for symmetry species 3 (B2 ) ------------------------------------------------ Orbital 1 2 3 4 5 1 H :py 0.0002 -0.0331 -0.1283 -0.2702 1.2738 2 Cl :py 1.0000 0.0022 -0.1799 0.0547 -0.0817 3 Cl :py -0.0017 -0.9694 -1.7143 0.5037 -0.5563 4 Cl :py 0.0000 -0.0196 2.0250 -0.4119 0.0693 5 Cl :dyz -0.0004 0.0207 0.1204 0.8153 0.8858 Molecular orbitals for symmetry species 4 (A2 ) ------------------------------------------------ Orbital 1 1 Cl :dxy 1.0000 Total CPU time used in SIRIUS : 0.05 seconds Total wall time used in SIRIUS : 0.01 seconds Date and time (Linux) : Thu Jan 16 08:14:56 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 * * * * * ******************************************************************************* ******************************************************************************* CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 52 Number of t2 amplitudes : 2653 Total number of amplitudes in ccsd : 2705 Iter. 1: Coupled cluster MP2 energy : -460.1114969318502403 Iter. 1: Coupled cluster CC2 energy : -460.1114966163340796 Iter. 2: Coupled cluster CC2 energy : -460.1118572861520306 Iter. 3: Coupled cluster CC2 energy : -460.1118622042201878 Iter. 4: Coupled cluster CC2 energy : -460.1118585846717792 Iter. 5: Coupled cluster CC2 energy : -460.1118586372482469 Iter. 6: Coupled cluster CC2 energy : -460.1118586825177772 Iter. 7: Coupled cluster CC2 energy : -460.1118586799188961 CC2 energy converged to within 0.10D-07 is -460.111858679919 Final 2-norm of the CC vector function: 3.13415360D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -459.9574667603 Total MP2 energy: -460.1114969319 Total CC2 energy: -460.1118586799 +--------------------------------------------+ ! 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: 2705 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 33 Start vector guessed from diagonal ... selected element no. 34 Start vector guessed from diagonal ... selected element no. 44 SYMMETRY CLASS NR. 1 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5865525191 15.9609059563 2 0.8122445436 22.1022983480 3 0.8539704586 23.2377182518 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -459.525306160828336 @@ 1 2 -459.299614136331456 @@ 1 3 -459.257888221358428 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.9609 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.2835 % Double Excitation Contribution : 2.7165 % ||T1||/||T2|| : 5.9844 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 33 | | 0.980441 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 5 4 | 34 25 | 586 | -0.041896 | | 1 1 1 1 | 1 1 5 5 | 33 33 | 561 | 0.037148 | | 1 1 1 1 | 3 1 5 5 | 35 33 | 628 | 0.063872 | | 2 1 2 1 | 2 1 2 4 | 45 25 | 1015 | -0.038959 | | 2 1 2 1 | 1 1 2 5 | 44 33 | 979 | 0.044196 | | 2 1 2 1 | 2 1 2 5 | 45 33 | 1023 | -0.039513 | | 3 1 3 1 | 2 1 2 4 | 51 25 | 1300 | -0.038959 | | 3 1 3 1 | 1 1 2 5 | 50 33 | 1258 | 0.044196 | | 3 1 3 1 | 2 1 2 5 | 51 33 | 1308 | -0.039513 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9892 Printed all single excitations greater than 0.197265 Printed all double excitations greater than 0.032963 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 22.1023 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8893 % Double Excitation Contribution : 2.1107 % ||T1||/||T2|| : 6.8101 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 5 | 34 | | 0.909524 | | 2 2 | 2 2 | 45 | | -0.220887 | | 3 3 | 2 2 | 51 | | -0.220887 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 2 5 4 | 34 26 | 587 | -0.035890 | | 1 1 1 1 | 3 2 5 5 | 35 34 | 629 | 0.041044 | | 2 1 2 1 | 2 2 2 4 | 45 26 | 1016 | -0.039074 | | 3 1 3 1 | 2 2 2 4 | 51 26 | 1301 | -0.039074 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9648 Printed all single excitations greater than 0.197878 Printed all double excitations greater than 0.029056 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 23.2377 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7210 % Double Excitation Contribution : 1.2790 % ||T1||/||T2|| : 8.7856 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 2 | 44 | | 0.700808 | | 3 3 | 1 2 | 50 | | -0.700807 | +-----------------------------------------------------------------------------+ | 4 2 3 1 | 1 1 2 4 | 33 10 | 1916 | 0.026695 | | 4 3 2 1 | 1 1 2 4 | 17 10 | 2085 | -0.026695 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9918 Printed all single excitations greater than 0.198717 Printed all double excitations greater than 0.022619 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 5358 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 33 Start vector guessed from diagonal ... selected element no. 34 Start vector guessed from diagonal ... selected element no. 44 SYMMETRY CLASS NR. 1 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5511104613 14.9964785056 2 0.7103635448 19.3299753450 3 0.7642405210 20.7960424459 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -459.560748218581807 @@ 1 2 -459.401495135168034 @@ 1 3 -459.347618158914202 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.9965 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2736 % Double Excitation Contribution (+/-): 0.1927 % / 0.5337 % ||T1||/||T2|| : 11.6904 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 33 | | 0.960398 | | 1 1 | 2 5 | 34 | | -0.217844 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 5 4 | 34 25 | (-) 586 | -0.019206 | | 1 1 1 1 | 3 1 5 5 | 35 33 | (-) 628 | 0.022133 | | 2 1 2 1 | 2 1 2 4 | 45 25 | (-) 1015 | -0.018468 | | 2 1 2 1 | 1 1 2 5 | 44 33 | (+) 979 | 0.018452 | | 2 1 2 1 | 1 1 2 5 | 44 33 | (-) 979 | 0.020109 | | 2 1 2 1 | 2 1 2 5 | 45 33 | (-) 1023 | -0.017553 | | 3 1 3 1 | 2 1 2 4 | 51 25 | (-) 1300 | -0.018468 | | 3 1 3 1 | 1 1 2 5 | 50 33 | (+) 1258 | 0.018452 | | 3 1 3 1 | 1 1 2 5 | 50 33 | (-) 1258 | 0.020109 | | 3 1 3 1 | 2 1 2 5 | 51 33 | (-) 1308 | -0.017553 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9866 Printed all single excitations greater than 0.199272 Printed all double excitations greater than 0.017046 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.3300 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.5241 % Double Excitation Contribution (+/-): 0.1067 % / 0.3691 % ||T1||/||T2|| : 14.4620 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 33 | | 0.224653 | | 1 1 | 2 5 | 34 | | 0.928539 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 2 5 4 | 34 26 | (-) 587 | -0.016395 | | 1 1 1 1 | 3 2 5 5 | 35 34 | (-) 629 | 0.014239 | | 2 1 2 1 | 2 2 2 4 | 45 26 | (-) 1016 | -0.017697 | | 3 1 3 1 | 2 2 2 4 | 51 26 | (-) 1301 | -0.017697 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9559 Printed all single excitations greater than 0.199524 Printed all double excitations greater than 0.013796 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 20.7960 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.7666 % Double Excitation Contribution (+/-): 0.0793 % / 0.1541 % ||T1||/||T2|| : 20.6750 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 3 5 | 35 | | 0.209813 | | 2 2 | 1 2 | 44 | | 0.669501 | | 3 3 | 1 2 | 50 | | 0.669508 | +-----------------------------------------------------------------------------+ | 1 2 2 1 | 4 1 2 4 | 27 10 | (-) 1739 | -0.010620 | | 4 2 3 1 | 1 1 2 4 | 33 10 | (-) 1916 | 0.010621 | | 4 1 3 2 | 1 4 2 2 | 33 27 | (+) 1933 | 0.010252 | | 4 3 2 1 | 1 1 2 4 | 17 10 | (-) 2085 | 0.010622 | | 1 3 3 1 | 4 1 2 4 | 29 10 | (-) 2355 | 0.010622 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9701 Printed all single excitations greater than 0.199766 Printed all double excitations greater than 0.009662 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 2310 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 24 Start vector guessed from diagonal ... selected element no. 25 Start vector guessed from diagonal ... selected element no. 26 SYMMETRY CLASS NR. 2 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4013255847 10.9206246796 2 0.6141681282 16.7123649056 3 0.8454341853 23.0054344408 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -459.710533095178789 @@ 2 2 -459.497690551732148 @@ 2 3 -459.266424494606326 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.9206 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8847 % Double Excitation Contribution : 2.1153 % ||T1||/||T2|| : 6.8026 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 2 | 24 | | 0.982836 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 6 3 5 | 8 38 | 1229 | 0.029850 | | 2 1 1 1 | 1 6 4 5 | 10 38 | 1231 | 0.040361 | | 1 1 2 1 | 4 6 1 5 | 19 38 | 1240 | 0.050841 | | 1 1 2 1 | 5 6 1 5 | 20 38 | 1241 | -0.030769 | | 1 1 2 1 | 2 6 2 5 | 25 38 | 1246 | 0.043252 | | 4 1 3 1 | 1 5 2 5 | 33 37 | 1221 | -0.037493 | | 1 2 2 2 | 1 2 2 1 | 24 42 | 1377 | -0.030571 | | 2 3 1 3 | 3 3 2 2 | 6 52 | 1689 | 0.030571 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9885 Printed all single excitations greater than 0.197873 Printed all double excitations greater than 0.029088 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.7124 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3709 % Double Excitation Contribution : 1.6291 % ||T1||/||T2|| : 7.7707 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 2 2 | 25 | | 0.976004 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 6 3 3 | 9 22 | 702 | -0.026965 | | 2 1 1 1 | 2 8 2 5 | 5 40 | 1292 | 0.030766 | | 1 1 2 1 | 5 7 1 5 | 20 39 | 1274 | 0.046418 | | 1 2 2 2 | 2 2 2 1 | 25 42 | 1378 | -0.029949 | | 2 3 1 3 | 1 3 3 2 | 7 52 | 1690 | 0.029949 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9789 Printed all single excitations greater than 0.198364 Printed all double excitations greater than 0.025527 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 23.0054 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9347 % Double Excitation Contribution : 2.0653 % ||T1||/||T2|| : 6.8861 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 3 2 | 26 | | 0.981102 | +-----------------------------------------------------------------------------+ | 2 2 1 2 | 2 1 5 1 | 14 41 | 1334 | 0.043008 | | 1 2 2 2 | 1 1 2 1 | 24 41 | 1344 | 0.038330 | | 1 2 2 2 | 2 1 2 1 | 25 41 | 1345 | 0.030717 | | 1 2 2 2 | 8 1 2 1 | 31 41 | 1351 | 0.028830 | | 1 2 2 2 | 3 2 2 1 | 26 42 | 1379 | -0.029196 | | 2 3 1 3 | 2 3 3 2 | 8 52 | 1691 | 0.029196 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9846 Printed all single excitations greater than 0.197924 Printed all double excitations greater than 0.028742 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 4587 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 24 Start vector guessed from diagonal ... selected element no. 25 Start vector guessed from diagonal ... selected element no. 26 SYMMETRY CLASS NR. 2 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3833170834 10.4305884301 2 0.5664727573 15.4145078427 3 0.8173710453 22.2417975551 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -459.728541596538093 @@ 2 2 -459.545385922642140 @@ 2 3 -459.294487634643758 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.4306 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3533 % Double Excitation Contribution (+/-): 0.1807 % / 0.4661 % ||T1||/||T2|| : 12.3945 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 2 | 24 | | 0.978715 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 6 4 5 | 10 38 | (-) 1231 | -0.019423 | | 1 1 2 1 | 4 6 1 5 | 19 38 | (-) 1240 | -0.025364 | | 1 1 2 1 | 2 6 2 5 | 25 38 | (+) 1246 | 0.019278 | | 1 1 2 1 | 2 6 2 5 | 25 38 | (-) 1246 | -0.020869 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9796 Printed all single excitations greater than 0.199352 Printed all double excitations greater than 0.016084 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.4145 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.5924 % Double Excitation Contribution (+/-): 0.0939 % / 0.3137 % ||T1||/||T2|| : 15.6312 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 2 2 | 25 | | 0.971113 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 6 3 3 | 9 22 | (-) 702 | -0.012820 | | 1 2 2 2 | 2 2 2 1 | 25 42 | (-) 1378 | -0.014446 | | 2 3 1 3 | 1 3 3 2 | 7 52 | (-) 1690 | 0.014446 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9714 Printed all single excitations greater than 0.199592 Printed all double excitations greater than 0.012769 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 22.2418 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4668 % Double Excitation Contribution (+/-): 0.1303 % / 0.4029 % ||T1||/||T2|| : 13.6582 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 3 2 | 26 | | 0.975628 | +-----------------------------------------------------------------------------+ | 2 2 1 2 | 2 1 5 1 | 14 41 | (-) 1334 | -0.021350 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9759 Printed all single excitations greater than 0.199466 Printed all double excitations greater than 0.014604 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 2310 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 26 Start vector guessed from diagonal ... selected element no. 27 Start vector guessed from diagonal ... selected element no. 28 SYMMETRY CLASS NR. 3 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4013255847 10.9206246796 2 0.6141681282 16.7123649056 3 0.8454341853 23.0054344408 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -459.710533095178846 @@ 3 2 -459.497690551732148 @@ 3 3 -459.266424494606326 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.9206 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8847 % Double Excitation Contribution : 2.1153 % ||T1||/||T2|| : 6.8026 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 2 | 26 | | 0.982836 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 7 2 2 4 | 32 26 | 857 | 0.030571 | | 3 2 1 2 | 2 1 2 1 | 5 41 | 1325 | -0.037493 | | 3 2 1 2 | 1 1 5 1 | 13 41 | 1333 | 0.029850 | | 3 2 1 2 | 3 1 5 1 | 15 41 | 1335 | 0.040361 | | 1 2 3 2 | 7 1 1 1 | 24 41 | 1344 | 0.043252 | | 1 2 3 2 | 5 1 2 1 | 30 41 | 1350 | 0.050841 | | 1 2 3 2 | 6 1 2 1 | 31 41 | 1351 | -0.030769 | | 1 2 3 2 | 4 2 2 2 | 29 45 | 1481 | 0.030571 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9885 Printed all single excitations greater than 0.197873 Printed all double excitations greater than 0.029088 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.7124 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3709 % Double Excitation Contribution : 1.6291 % ||T1||/||T2|| : 7.7707 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 2 2 | 27 | | 0.976004 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 3 6 3 3 | 9 22 | 702 | -0.026965 | | 1 1 3 1 | 8 2 2 4 | 33 26 | 858 | 0.029949 | | 4 2 2 2 | 1 3 1 1 | 16 43 | 1402 | 0.030766 | | 1 2 3 2 | 8 2 1 1 | 25 42 | 1378 | 0.046418 | | 1 2 3 2 | 5 2 2 2 | 30 45 | 1482 | 0.029949 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9789 Printed all single excitations greater than 0.198364 Printed all double excitations greater than 0.025527 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 23.0054 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9347 % Double Excitation Contribution : 2.0653 % ||T1||/||T2|| : 6.8861 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 3 2 | 28 | | 0.981102 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 3 1 4 | 1 27 | 859 | 0.029196 | | 3 2 1 2 | 2 2 1 2 | 2 45 | 1454 | 0.038330 | | 3 2 1 2 | 3 2 1 2 | 3 45 | 1455 | 0.030717 | | 1 2 3 2 | 2 1 1 2 | 19 44 | 1438 | 0.043008 | | 1 2 3 2 | 5 1 2 2 | 30 44 | 1449 | 0.028830 | | 1 2 3 2 | 6 2 2 2 | 31 45 | 1483 | 0.029196 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9846 Printed all single excitations greater than 0.197924 Printed all double excitations greater than 0.028742 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 4587 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 26 Start vector guessed from diagonal ... selected element no. 27 Start vector guessed from diagonal ... selected element no. 28 SYMMETRY CLASS NR. 3 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3833170834 10.4305884301 2 0.5664727573 15.4145078427 3 0.8173710453 22.2417975551 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -459.728541596538093 @@ 3 2 -459.545385922642140 @@ 3 3 -459.294487634643758 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.4306 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3533 % Double Excitation Contribution (+/-): 0.1807 % / 0.4661 % ||T1||/||T2|| : 12.3945 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 2 | 26 | | 0.978715 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 3 1 5 1 | 15 41 | (-) 1335 | -0.019423 | | 1 2 3 2 | 7 1 1 1 | 24 41 | (-) 1344 | -0.020869 | | 1 2 3 2 | 5 1 2 1 | 30 41 | (-) 1350 | -0.025364 | | 3 1 2 2 | 2 6 2 2 | 10 29 | (+) 2202 | -0.019278 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9796 Printed all single excitations greater than 0.199352 Printed all double excitations greater than 0.016084 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.4145 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.5924 % Double Excitation Contribution (+/-): 0.0939 % / 0.3137 % ||T1||/||T2|| : 15.6312 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 2 2 | 27 | | 0.971113 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 3 6 3 3 | 9 22 | (-) 702 | -0.012820 | | 1 1 3 1 | 8 2 2 4 | 33 26 | (-) 858 | 0.014446 | | 1 2 3 2 | 5 2 2 2 | 30 45 | (-) 1482 | 0.014446 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9714 Printed all single excitations greater than 0.199592 Printed all double excitations greater than 0.012769 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 22.2418 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4668 % Double Excitation Contribution (+/-): 0.1303 % / 0.4029 % ||T1||/||T2|| : 13.6582 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 3 2 | 28 | | 0.975628 | +-----------------------------------------------------------------------------+ | 1 2 3 2 | 2 1 1 2 | 19 44 | (-) 1438 | -0.021350 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9759 Printed all single excitations greater than 0.199466 Printed all double excitations greater than 0.014604 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1990 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 15 Start vector guessed from diagonal ... selected element no. 9 Start vector guessed from diagonal ... selected element no. 16 SYMMETRY CLASS NR. 4 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.8533057117 23.2196295697 2 0.8539704981 23.2377193268 3 0.9238988074 25.1405654188 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -459.258552968216009 @@ 4 2 -459.257888181853332 @@ 4 3 -459.187959872536624 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 23.2196 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5715 % Double Excitation Contribution : 1.4285 % ||T1||/||T2|| : 8.3067 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 2 | 15 | | 0.698741 | | 3 2 | 1 2 | 9 | | -0.698741 | +-----------------------------------------------------------------------------+ | 1 2 3 1 | 2 1 2 4 | 27 10 | 324 | 0.026632 | | 1 2 3 1 | 8 1 2 4 | 33 10 | 330 | -0.026632 | | 3 1 1 2 | 1 2 4 1 | 10 17 | 538 | 0.026632 | | 3 1 1 2 | 1 6 4 2 | 10 29 | 934 | 0.026632 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9896 Printed all single excitations greater than 0.198566 Printed all double excitations greater than 0.023904 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 23.2377 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5683 % Double Excitation Contribution : 1.4317 % ||T1||/||T2|| : 8.2974 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 2 | 15 | | 0.700222 | | 3 2 | 1 2 | 9 | | 0.700309 | +-----------------------------------------------------------------------------+ | 1 2 3 1 | 2 1 2 4 | 27 10 | 324 | -0.026676 | | 3 1 1 2 | 1 6 4 2 | 10 29 | 934 | 0.026672 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9910 Printed all single excitations greater than 0.198563 Printed all double excitations greater than 0.023931 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 25.1406 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6566 % Double Excitation Contribution : 1.3434 % ||T1||/||T2|| : 8.5696 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 2 2 | 16 | | 0.699165 | | 3 2 | 2 2 | 10 | | -0.699170 | +-----------------------------------------------------------------------------+ | 1 2 3 1 | 2 2 2 4 | 27 11 | 357 | 0.028109 | | 1 2 3 1 | 8 2 2 4 | 33 11 | 363 | -0.028109 | | 3 1 1 2 | 2 2 4 1 | 11 17 | 539 | 0.028109 | | 3 1 1 2 | 2 6 4 2 | 11 29 | 935 | 0.028109 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9904 Printed all single excitations greater than 0.198652 Printed all double excitations greater than 0.023181 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 3963 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 15 Start vector guessed from diagonal ... selected element no. 9 Start vector guessed from diagonal ... selected element no. 16 SYMMETRY CLASS NR. 4 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.8159529870 22.2032102259 2 0.8559720435 23.2921841491 3 0.8839175391 24.0526197665 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -459.295905692940721 @@ 4 2 -459.255886636402124 @@ 4 3 -459.227941140814323 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 22.2032 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.6258 % Double Excitation Contribution (+/-): 0.0919 % / 0.2823 % ||T1||/||T2|| : 16.3163 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 2 | 15 | | 0.702234 | | 3 2 | 1 2 | 9 | | 0.702233 | +-----------------------------------------------------------------------------+ | 1 2 3 1 | 8 1 2 4 | 33 10 | (-) 330 | -0.012603 | | 3 1 1 2 | 1 2 4 1 | 10 17 | (-) 538 | 0.012603 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9933 Printed all single excitations greater than 0.199625 Printed all double excitations greater than 0.012235 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 23.2922 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.5749 % Double Excitation Contribution (+/-): 0.0894 % / 0.3357 % ||T1||/||T2|| : 15.3045 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 2 | 15 | | 0.702696 | | 3 2 | 1 2 | 9 | | -0.702695 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 4 4 | 10 10 | (-) 307 | 0.010040 | | 3 2 1 1 | 2 1 4 4 | 11 10 | (-) 308 | 0.003199 | | 3 2 1 1 | 2 1 5 4 | 14 10 | (-) 311 | -0.009382 | | 3 2 1 1 | 1 2 4 4 | 10 11 | (-) 340 | 0.003199 | | 3 2 1 1 | 1 2 5 4 | 13 11 | (-) 343 | -0.004103 | | 3 2 1 1 | 2 1 4 5 | 11 13 | (+) 407 | -0.005493 | | 3 2 1 1 | 2 1 4 5 | 11 13 | (-) 407 | -0.004103 | | 3 2 1 1 | 2 1 5 5 | 14 13 | (-) 410 | -0.006096 | | 3 2 1 1 | 3 1 5 5 | 15 13 | (-) 411 | -0.002668 | | 3 2 1 1 | 1 2 4 5 | 10 14 | (+) 439 | -0.005493 | | 3 2 1 1 | 1 2 4 5 | 10 14 | (-) 439 | -0.009382 | | 3 2 1 1 | 1 2 5 5 | 13 14 | (-) 442 | -0.006096 | | 3 2 1 1 | 1 3 5 5 | 13 15 | (-) 475 | -0.002668 | | 1 2 3 1 | 7 1 1 4 | 24 10 | (-) 321 | -0.004944 | | 1 2 3 1 | 8 1 1 4 | 25 10 | (-) 322 | 0.008388 | | 1 2 3 1 | 2 1 2 4 | 27 10 | (-) 324 | -0.007773 | | 1 2 3 1 | 3 1 2 4 | 28 10 | (-) 325 | -0.004633 | | 1 2 3 1 | 8 1 2 4 | 33 10 | (+) 330 | -0.005623 | | 1 2 3 1 | 8 1 2 4 | 33 10 | (-) 330 | 0.007773 | | 1 2 3 1 | 8 1 1 5 | 25 13 | (-) 421 | 0.003801 | | 1 2 3 1 | 2 1 2 5 | 27 13 | (-) 423 | -0.005670 | | 1 2 3 1 | 4 1 2 5 | 29 13 | (-) 425 | 0.003062 | | 1 2 3 1 | 8 1 2 5 | 33 13 | (-) 429 | 0.005670 | | 1 2 3 1 | 7 2 1 5 | 24 14 | (-) 453 | 0.006250 | | 1 2 3 1 | 1 2 2 5 | 26 14 | (-) 455 | -0.004738 | | 1 2 3 1 | 2 2 2 5 | 27 14 | (-) 456 | -0.003327 | | 1 2 3 1 | 3 2 2 5 | 28 14 | (-) 457 | 0.005219 | | 1 2 3 1 | 8 2 2 5 | 33 14 | (-) 462 | 0.003327 | | 3 1 1 2 | 1 2 4 1 | 10 17 | (+) 538 | 0.005623 | | 3 1 1 2 | 1 2 4 1 | 10 17 | (-) 538 | 0.007773 | | 3 1 1 2 | 1 2 5 1 | 13 17 | (-) 541 | 0.005670 | | 3 1 1 2 | 2 2 5 1 | 14 17 | (-) 542 | 0.003327 | | 3 1 1 2 | 1 3 4 2 | 10 26 | (-) 835 | -0.004944 | | 3 1 1 2 | 2 3 5 2 | 14 26 | (-) 839 | 0.006250 | | 3 1 1 2 | 1 4 4 2 | 10 27 | (-) 868 | 0.008388 | | 3 1 1 2 | 1 4 5 2 | 13 27 | (-) 871 | 0.003801 | | 3 1 1 2 | 2 5 5 2 | 14 28 | (-) 905 | -0.004738 | | 3 1 1 2 | 1 6 4 2 | 10 29 | (-) 934 | 0.007773 | | 3 1 1 2 | 1 6 5 2 | 13 29 | (-) 937 | 0.005670 | | 3 1 1 2 | 2 6 5 2 | 14 29 | (-) 938 | 0.003327 | | 3 1 1 2 | 1 7 4 2 | 10 30 | (-) 967 | -0.004633 | | 3 1 1 2 | 2 7 5 2 | 14 30 | (-) 971 | 0.005219 | | 3 1 1 2 | 1 8 5 2 | 13 31 | (-) 1003 | 0.003062 | | 1 1 3 2 | 7 2 1 1 | 24 17 | (-) 552 | -0.005207 | | 1 1 3 2 | 1 2 2 1 | 26 17 | (-) 554 | 0.004502 | | 1 1 3 2 | 2 2 2 1 | 27 17 | (-) 555 | 0.005397 | | 1 1 3 2 | 3 2 2 1 | 28 17 | (-) 556 | -0.005079 | | 1 1 3 2 | 8 2 2 1 | 33 17 | (-) 561 | -0.009822 | | 1 1 3 2 | 8 3 1 2 | 25 26 | (-) 850 | -0.008902 | | 1 1 3 2 | 1 3 2 2 | 26 26 | (-) 851 | 0.004537 | | 1 1 3 2 | 2 3 2 2 | 27 26 | (-) 852 | 0.005207 | | 1 1 3 2 | 8 3 2 2 | 33 26 | (-) 858 | -0.005207 | | 1 1 3 2 | 7 4 1 2 | 24 27 | (+) 882 | -0.010788 | | 1 1 3 2 | 7 4 1 2 | 24 27 | (-) 882 | -0.008904 | | 1 1 3 2 | 1 4 2 2 | 26 27 | (-) 884 | 0.002819 | | 1 1 3 2 | 3 4 2 2 | 28 27 | (-) 886 | -0.007681 | | 1 1 3 2 | 4 4 2 2 | 29 27 | (-) 887 | 0.003495 | | 1 1 3 2 | 7 5 1 2 | 24 28 | (+) 915 | 0.004274 | | 1 1 3 2 | 7 5 1 2 | 24 28 | (-) 915 | 0.004538 | | 1 1 3 2 | 8 5 1 2 | 25 28 | (+) 916 | -0.004704 | | 1 1 3 2 | 8 5 1 2 | 25 28 | (-) 916 | 0.002819 | | 1 1 3 2 | 1 5 2 2 | 26 28 | (-) 917 | -0.004973 | | 1 1 3 2 | 2 5 2 2 | 27 28 | (-) 918 | -0.004502 | | 1 1 3 2 | 3 5 2 2 | 28 28 | (-) 919 | 0.003825 | | 1 1 3 2 | 8 5 2 2 | 33 28 | (-) 924 | 0.004502 | | 1 1 3 2 | 7 6 1 2 | 24 29 | (-) 948 | -0.005207 | | 1 1 3 2 | 1 6 2 2 | 26 29 | (-) 950 | 0.004502 | | 1 1 3 2 | 2 6 2 2 | 27 29 | (-) 951 | 0.009822 | | 1 1 3 2 | 3 6 2 2 | 28 29 | (-) 952 | -0.005079 | | 1 1 3 2 | 8 6 2 2 | 33 29 | (-) 957 | -0.005397 | | 1 1 3 2 | 7 7 1 2 | 24 30 | (+) 981 | -0.003107 | | 1 1 3 2 | 8 7 1 2 | 25 30 | (+) 982 | 0.007619 | | 1 1 3 2 | 8 7 1 2 | 25 30 | (-) 982 | -0.007681 | | 1 1 3 2 | 1 7 2 2 | 26 30 | (-) 983 | 0.003825 | | 1 1 3 2 | 2 7 2 2 | 27 30 | (-) 984 | 0.005079 | | 1 1 3 2 | 8 7 2 2 | 33 30 | (-) 990 | -0.005079 | | 1 1 3 2 | 8 8 1 2 | 25 31 | (-) 1015 | 0.003495 | | 1 1 3 2 | 1 8 2 2 | 26 31 | (+) 1016 | 0.002716 | | 4 1 1 1 | 1 5 2 2 | 2 13 | (-) 1295 | -0.007780 | | 4 1 1 1 | 1 8 3 2 | 3 16 | (-) 1347 | -0.004964 | | 4 1 1 1 | 1 3 1 4 | 1 27 | (+) 1532 | -0.003600 | | 4 1 1 1 | 1 3 2 4 | 2 27 | (+) 1533 | -0.005623 | | 4 1 1 1 | 1 3 2 4 | 2 27 | (-) 1533 | -0.007780 | | 4 1 1 1 | 1 3 3 4 | 3 27 | (+) 1534 | 0.003378 | | 4 1 1 1 | 1 4 1 4 | 1 28 | (-) 1549 | 0.010568 | | 4 1 1 1 | 1 7 3 4 | 3 31 | (-) 1602 | -0.003653 | | 3 1 2 1 | 1 3 2 4 | 9 27 | (+) 1540 | -0.004733 | | 3 1 2 1 | 1 3 2 4 | 9 27 | (-) 1540 | 0.005230 | | 3 1 2 1 | 2 3 2 4 | 10 27 | (-) 1541 | -0.004964 | | 3 1 2 1 | 2 4 1 4 | 7 28 | (-) 1555 | 0.003669 | | 3 1 2 1 | 3 4 1 4 | 8 28 | (-) 1556 | -0.002813 | | 3 1 2 1 | 3 6 1 4 | 8 30 | (+) 1590 | -0.005746 | | 3 1 2 1 | 1 6 2 4 | 9 30 | (+) 1591 | 0.004860 | | 3 1 2 1 | 1 6 2 4 | 9 30 | (-) 1591 | -0.003507 | | 3 1 2 1 | 1 7 2 4 | 9 31 | (-) 1608 | -0.006731 | | 3 1 2 1 | 1 2 2 5 | 9 34 | (-) 1659 | -0.003866 | | 2 1 3 1 | 2 4 1 2 | 13 12 | (-) 1289 | 0.007780 | | 2 1 3 1 | 3 7 1 2 | 14 15 | (-) 1341 | 0.004964 | | 2 1 3 1 | 3 2 2 4 | 17 26 | (+) 1531 | 0.004614 | | 2 1 3 1 | 1 6 1 4 | 12 30 | (+) 1594 | -0.005433 | | 3 2 2 2 | 1 2 1 2 | 6 45 | (+) 1843 | -0.004614 | | 3 2 2 2 | 2 2 1 2 | 7 45 | (+) 1844 | 0.003600 | | 3 2 2 2 | 3 2 1 2 | 8 45 | (+) 1845 | -0.005623 | | 3 2 2 2 | 3 2 1 2 | 8 45 | (-) 1845 | -0.007780 | | 3 2 2 2 | 1 2 2 2 | 9 45 | (+) 1846 | -0.003378 | | 3 2 2 2 | 2 3 1 2 | 7 46 | (-) 1861 | -0.003669 | | 3 2 2 2 | 3 3 1 2 | 8 46 | (-) 1862 | 0.002813 | | 2 2 3 2 | 1 2 2 2 | 15 45 | (+) 1852 | 0.004733 | | 2 2 3 2 | 1 2 2 2 | 15 45 | (-) 1852 | -0.005230 | | 2 2 3 2 | 2 2 2 2 | 16 45 | (-) 1853 | -0.004964 | | 2 2 3 2 | 2 3 1 2 | 13 46 | (-) 1867 | -0.010568 | | 4 3 1 3 | 1 3 1 1 | 1 49 | (+) 1906 | 0.005433 | | 3 3 2 3 | 1 3 2 1 | 9 49 | (-) 1914 | 0.006731 | | 3 3 2 3 | 1 3 2 2 | 9 52 | (-) 1965 | 0.003866 | | 2 3 3 3 | 3 2 1 1 | 14 48 | (+) 1902 | 0.005746 | | 2 3 3 3 | 1 2 2 1 | 15 48 | (+) 1903 | -0.004861 | | 2 3 3 3 | 1 2 2 1 | 15 48 | (-) 1903 | 0.003507 | | 2 3 3 3 | 1 3 2 1 | 15 49 | (-) 1920 | 0.003653 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9957 Printed all single excitations greater than 0.199574 Printed all double excitations greater than 0.002608 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 24.0526 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.7117 % Double Excitation Contribution (+/-): 0.0627 % / 0.2256 % ||T1||/||T2|| : 18.5966 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 2 2 | 16 | | 0.699302 | | 3 2 | 2 2 | 10 | | 0.699305 | +-----------------------------------------------------------------------------+ | 1 2 3 1 | 8 2 2 4 | 33 11 | (-) 363 | -0.013271 | | 3 1 1 2 | 2 2 4 1 | 11 17 | (-) 539 | 0.013270 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9891 Printed all single excitations greater than 0.199711 Printed all double excitations greater than 0.010739 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 52 Number of t2 amplitudes : 2653 Total number of amplitudes in ccsd : 2705 Iter. 1: Coupled cluster RSTAR energy : -460.1118586799188961 Iter. 1: Coupled cluster CCSD energy : -460.1234760252173714 Iter. 2: Coupled cluster CCSD energy : -460.1258732790198565 Iter. 3: Coupled cluster CCSD energy : -460.1259554111279613 Iter. 4: Coupled cluster CCSD energy : -460.1259547233727289 Iter. 5: Coupled cluster CCSD energy : -460.1259520406071601 Iter. 6: Coupled cluster CCSD energy : -460.1259528327173598 Iter. 7: Coupled cluster CCSD energy : -460.1259528150378060 Iter. 8: Coupled cluster CCSD energy : -460.1259528041361477 Iter. 9: Coupled cluster CCSD energy : -460.1259528067049587 CCSD energy converged to within 0.10D-07 is -460.125952806705 Final 2-norm of the CC vector function: 1.41444086D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -459.9574667603 Total RSTAR energy: -460.1118586799 Total CCSD energy: -460.1259528067 +--------------------------------------------+ ! 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: 2705 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 0.5794751500 15.7683209460 2 0.8030156496 21.8511673688 3 0.8484269106 23.0868706387 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -459.546477656732407 @@ 1 2 -459.322937157070101 @@ 1 3 -459.277525896093664 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.7683 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.7373 % Double Excitation Contribution : 4.2627 % ||T1||/||T2|| : 4.7391 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 33 | | 0.972774 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 5 4 | 34 25 | 586 | -0.048787 | | 1 1 1 1 | 1 1 5 5 | 33 33 | 561 | 0.042493 | | 1 1 1 1 | 3 1 5 5 | 35 33 | 628 | 0.079007 | | 2 1 2 1 | 2 1 2 4 | 45 25 | 1015 | -0.043487 | | 2 1 2 1 | 1 1 2 5 | 44 33 | 979 | 0.046349 | | 2 1 2 1 | 2 1 2 5 | 45 33 | 1023 | -0.051734 | | 3 1 3 1 | 2 1 2 4 | 51 25 | 1300 | -0.043487 | | 3 1 3 1 | 1 1 2 5 | 50 33 | 1258 | 0.046349 | | 3 1 3 1 | 2 1 2 5 | 51 33 | 1308 | -0.051734 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9850 Printed all single excitations greater than 0.195691 Printed all double excitations greater than 0.041293 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 21.8512 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.9561 % Double Excitation Contribution : 4.0439 % ||T1||/||T2|| : 4.8712 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 5 | 34 | | 0.899249 | | 2 2 | 2 2 | 45 | | -0.216777 | | 3 3 | 2 2 | 51 | | -0.216777 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 2 5 4 | 34 26 | 587 | -0.044960 | | 1 1 1 1 | 3 2 5 5 | 35 34 | 629 | 0.059639 | | 2 1 2 1 | 2 2 2 4 | 45 26 | 1016 | -0.045507 | | 3 1 3 1 | 2 2 2 4 | 51 26 | 1301 | -0.045507 | | 1 2 2 1 | 2 2 2 5 | 25 14 | 1692 | -0.041152 | | 1 1 2 2 | 4 2 2 2 | 27 25 | 1754 | -0.041328 | | 4 1 3 2 | 1 2 2 2 | 33 25 | 1931 | 0.041328 | | 1 3 3 1 | 2 2 2 5 | 27 14 | 2304 | -0.041152 | | 1 4 3 2 | 2 1 2 2 | 27 17 | 2307 | 0.041328 | | 1 1 3 3 | 4 2 2 2 | 29 27 | 2372 | 0.041328 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9605 Printed all single excitations greater than 0.195914 Printed all double excitations greater than 0.040219 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 23.0869 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.3740 % Double Excitation Contribution : 2.6260 % ||T1||/||T2|| : 6.0894 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 2 | 44 | | 0.696476 | | 3 3 | 1 2 | 50 | | -0.696476 | +-----------------------------------------------------------------------------+ | 1 1 2 2 | 2 1 2 2 | 25 24 | 1702 | 0.040068 | | 1 1 2 2 | 4 1 2 2 | 27 24 | 1753 | -0.032931 | | 1 1 3 3 | 2 1 2 2 | 27 26 | 2316 | -0.040068 | | 1 1 3 3 | 4 1 2 2 | 29 26 | 2371 | -0.032931 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9877 Printed all single excitations greater than 0.197357 Printed all double excitations greater than 0.032410 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 5358 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 0.5455246672 14.8444813149 2 0.7049888201 19.1837216476 3 0.7626034784 20.7514962504 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -459.580428139517210 @@ 1 2 -459.420963986600441 @@ 1 3 -459.363349328310846 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.8445 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9393 % Double Excitation Contribution (+/-): 0.1974 % / 0.8633 % ||T1||/||T2|| : 9.6581 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 33 | | 0.960238 | | 1 1 | 2 5 | 34 | | -0.213775 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 5 4 | 34 25 | (-) 586 | -0.022377 | | 1 1 1 1 | 3 1 5 5 | 35 33 | (-) 628 | 0.027497 | | 2 1 2 1 | 2 1 2 4 | 45 25 | (-) 1015 | -0.021086 | | 2 1 2 1 | 1 1 2 5 | 44 33 | (-) 979 | 0.022140 | | 2 1 2 1 | 2 1 2 5 | 45 33 | (-) 1023 | -0.023690 | | 3 1 3 1 | 2 1 2 4 | 51 25 | (-) 1300 | -0.021086 | | 3 1 3 1 | 1 1 2 5 | 50 33 | (-) 1258 | 0.022140 | | 3 1 3 1 | 2 1 2 5 | 51 33 | (-) 1308 | -0.023690 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9859 Printed all single excitations greater than 0.198936 Printed all double excitations greater than 0.020598 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.1837 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2133 % Double Excitation Contribution (+/-): 0.1145 % / 0.6722 % ||T1||/||T2|| : 11.2303 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 33 | | 0.218952 | | 1 1 | 2 5 | 34 | | 0.931718 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 2 5 4 | 34 26 | (-) 587 | -0.021923 | | 1 1 1 1 | 3 2 5 5 | 35 34 | (-) 629 | 0.019183 | | 2 1 2 1 | 2 2 2 4 | 45 26 | (-) 1016 | -0.022305 | | 3 1 3 1 | 2 2 2 4 | 51 26 | (-) 1301 | -0.022305 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9581 Printed all single excitations greater than 0.199212 Printed all double excitations greater than 0.017739 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 20.7515 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.6299 % Double Excitation Contribution (+/-): 0.1070 % / 0.2631 % ||T1||/||T2|| : 16.4083 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 3 5 | 35 | | 0.201170 | | 2 2 | 1 2 | 44 | | 0.671257 | | 3 3 | 1 2 | 50 | | 0.671258 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 2 2 | 50 44 | (+) 1269 | 0.012423 | | 1 2 2 1 | 4 1 2 4 | 27 10 | (-) 1739 | -0.013201 | | 4 2 3 1 | 1 1 2 4 | 33 10 | (-) 1916 | 0.013201 | | 4 3 2 1 | 1 1 2 4 | 17 10 | (-) 2085 | 0.013201 | | 1 3 3 1 | 4 1 2 4 | 29 10 | (-) 2355 | 0.013201 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9708 Printed all single excitations greater than 0.199630 Printed all double excitations greater than 0.012166 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 2310 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 0.3984782241 10.8431440554 2 0.6101105890 16.6019536470 3 0.8359045069 22.7461187000 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -459.727474582602383 @@ 2 2 -459.515842217734814 @@ 2 3 -459.290048299808859 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.8431 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.0232 % Double Excitation Contribution : 2.9768 % ||T1||/||T2|| : 5.7091 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 2 | 24 | | 0.978371 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 6 4 5 | 10 38 | 1231 | 0.042277 | | 1 1 2 1 | 4 6 1 5 | 19 38 | 1240 | 0.060910 | | 1 1 2 1 | 5 6 1 5 | 20 38 | 1241 | -0.034681 | | 1 1 2 1 | 2 6 2 5 | 25 38 | 1246 | 0.046165 | | 4 1 3 1 | 1 5 2 5 | 33 37 | 1221 | -0.050463 | | 1 2 2 2 | 1 2 2 1 | 24 42 | 1377 | -0.036489 | | 2 3 1 3 | 3 3 2 2 | 6 52 | 1689 | 0.036489 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9855 Printed all single excitations greater than 0.197001 Printed all double excitations greater than 0.034507 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.6020 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.3081 % Double Excitation Contribution : 2.6919 % ||T1||/||T2|| : 6.0123 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 2 2 | 25 | | 0.970841 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 8 2 5 | 5 40 | 1292 | 0.042494 | | 1 1 2 1 | 5 7 1 5 | 20 39 | 1274 | 0.064378 | | 1 2 2 2 | 2 2 2 1 | 25 42 | 1378 | -0.035621 | | 2 3 1 3 | 1 3 3 2 | 7 52 | 1690 | 0.035621 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9752 Printed all single excitations greater than 0.197290 Printed all double excitations greater than 0.032814 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 22.7461 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.9953 % Double Excitation Contribution : 4.0047 % ||T1||/||T2|| : 4.8960 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 3 2 | 26 | | 0.971486 | +-----------------------------------------------------------------------------+ | 2 2 1 2 | 2 1 5 1 | 14 41 | 1334 | 0.059130 | | 1 2 2 2 | 1 1 2 1 | 24 41 | 1344 | 0.054850 | | 1 2 2 2 | 2 1 2 1 | 25 41 | 1345 | 0.044731 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9759 Printed all single excitations greater than 0.195954 Printed all double excitations greater than 0.040024 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 4587 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 0.3810643899 10.3692895231 2 0.5638564140 15.3433135209 3 0.8097906328 22.0355240376 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -459.744888416777371 @@ 2 2 -459.562096392694230 @@ 2 3 -459.316162173945543 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.3693 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1673 % Double Excitation Contribution (+/-): 0.1765 % / 0.6562 % ||T1||/||T2|| : 10.9126 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 2 | 24 | | 0.977895 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 6 4 5 | 10 38 | (-) 1231 | -0.020859 | | 1 1 2 1 | 4 6 1 5 | 19 38 | (-) 1240 | -0.030184 | | 1 1 2 1 | 2 6 2 5 | 25 38 | (+) 1246 | 0.018793 | | 1 1 2 1 | 2 6 2 5 | 25 38 | (-) 1246 | -0.022885 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9790 Printed all single excitations greater than 0.199166 Printed all double excitations greater than 0.018251 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.3433 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3966 % Double Excitation Contribution (+/-): 0.0924 % / 0.5110 % ||T1||/||T2|| : 12.8344 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 2 2 | 25 | | 0.970679 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 6 3 3 | 9 22 | (-) 702 | -0.016261 | | 2 1 1 1 | 2 8 2 5 | 5 40 | (-) 1292 | -0.016752 | | 1 2 2 2 | 2 2 2 1 | 25 42 | (-) 1378 | -0.018545 | | 2 3 1 3 | 1 3 3 2 | 7 52 | (-) 1690 | 0.018545 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9713 Printed all single excitations greater than 0.199396 Printed all double excitations greater than 0.015536 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 22.0355 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0328 % Double Excitation Contribution (+/-): 0.1440 % / 0.8233 % ||T1||/||T2|| : 10.1186 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 3 2 | 26 | | 0.975120 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 6 3 5 | 9 38 | (-) 1230 | 0.019815 | | 2 2 1 2 | 2 1 5 1 | 14 41 | (-) 1334 | -0.031904 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9758 Printed all single excitations greater than 0.199030 Printed all double excitations greater than 0.019670 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 2310 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 0.3984782241 10.8431440554 2 0.6101105890 16.6019536470 3 0.8359045069 22.7461187000 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -459.727474582602383 @@ 3 2 -459.515842217734814 @@ 3 3 -459.290048299808859 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.8431 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.0232 % Double Excitation Contribution : 2.9768 % ||T1||/||T2|| : 5.7091 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 2 | 26 | | 0.978371 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 7 2 2 4 | 32 26 | 857 | 0.036489 | | 3 2 1 2 | 2 1 2 1 | 5 41 | 1325 | -0.050463 | | 3 2 1 2 | 3 1 5 1 | 15 41 | 1335 | 0.042277 | | 1 2 3 2 | 7 1 1 1 | 24 41 | 1344 | 0.046165 | | 1 2 3 2 | 5 1 2 1 | 30 41 | 1350 | 0.060910 | | 1 2 3 2 | 6 1 2 1 | 31 41 | 1351 | -0.034681 | | 1 2 3 2 | 4 2 2 2 | 29 45 | 1481 | 0.036489 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9855 Printed all single excitations greater than 0.197001 Printed all double excitations greater than 0.034507 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.6020 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.3081 % Double Excitation Contribution : 2.6919 % ||T1||/||T2|| : 6.0123 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 2 2 | 27 | | 0.970841 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 8 2 2 4 | 33 26 | 858 | 0.035621 | | 4 2 2 2 | 1 3 1 1 | 16 43 | 1402 | 0.042494 | | 1 2 3 2 | 8 2 1 1 | 25 42 | 1378 | 0.064378 | | 1 2 3 2 | 5 2 2 2 | 30 45 | 1482 | 0.035621 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9752 Printed all single excitations greater than 0.197290 Printed all double excitations greater than 0.032814 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 22.7461 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.9953 % Double Excitation Contribution : 4.0047 % ||T1||/||T2|| : 4.8960 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 3 2 | 28 | | 0.971486 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 2 2 1 2 | 2 45 | 1454 | 0.054850 | | 3 2 1 2 | 3 2 1 2 | 3 45 | 1455 | 0.044731 | | 1 2 3 2 | 2 1 1 2 | 19 44 | 1438 | 0.059130 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9759 Printed all single excitations greater than 0.195954 Printed all double excitations greater than 0.040024 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 4587 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 0.3810643899 10.3692895231 2 0.5638564140 15.3433135209 3 0.8097906328 22.0355240376 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -459.744888416777371 @@ 3 2 -459.562096392694230 @@ 3 3 -459.316162173945543 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.3693 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1673 % Double Excitation Contribution (+/-): 0.1765 % / 0.6562 % ||T1||/||T2|| : 10.9126 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 2 | 26 | | 0.977895 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 3 1 5 1 | 15 41 | (-) 1335 | -0.020859 | | 1 2 3 2 | 7 1 1 1 | 24 41 | (-) 1344 | -0.022885 | | 1 2 3 2 | 5 1 2 1 | 30 41 | (-) 1350 | -0.030184 | | 3 1 2 2 | 2 6 2 2 | 10 29 | (+) 2202 | -0.018793 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9790 Printed all single excitations greater than 0.199166 Printed all double excitations greater than 0.018251 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.3433 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3966 % Double Excitation Contribution (+/-): 0.0924 % / 0.5110 % ||T1||/||T2|| : 12.8344 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 2 2 | 27 | | 0.970679 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 3 6 3 3 | 9 22 | (-) 702 | -0.016261 | | 1 1 3 1 | 8 2 2 4 | 33 26 | (-) 858 | 0.018545 | | 4 2 2 2 | 1 3 1 1 | 16 43 | (-) 1402 | -0.016752 | | 1 2 3 2 | 5 2 2 2 | 30 45 | (-) 1482 | 0.018545 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9713 Printed all single excitations greater than 0.199396 Printed all double excitations greater than 0.015536 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 22.0355 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0328 % Double Excitation Contribution (+/-): 0.1440 % / 0.8233 % ||T1||/||T2|| : 10.1186 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 3 2 | 28 | | 0.975120 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 2 1 5 1 | 14 41 | (-) 1334 | 0.019815 | | 1 2 3 2 | 2 1 1 2 | 19 44 | (-) 1438 | -0.031904 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9758 Printed all single excitations greater than 0.199030 Printed all double excitations greater than 0.019670 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1990 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 0.8465883372 23.0368405117 2 0.8484271664 23.0868775999 3 0.9183722182 24.9901792763 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -459.279364469488712 @@ 4 2 -459.277525640276508 @@ 4 3 -459.207580588538121 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 23.0368 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.1220 % Double Excitation Contribution : 2.8780 % ||T1||/||T2|| : 5.8091 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 2 | 15 | | 0.694217 | | 3 2 | 1 2 | 9 | | -0.694217 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 5 4 | 14 10 | 311 | 0.023051 | | 3 2 1 1 | 1 2 5 4 | 13 11 | 343 | -0.012727 | | 3 2 1 1 | 2 1 4 5 | 11 13 | 407 | 0.012727 | | 3 2 1 1 | 2 1 5 5 | 14 13 | 410 | 0.018360 | | 3 2 1 1 | 3 1 5 5 | 15 13 | 411 | 0.008616 | | 3 2 1 1 | 1 2 4 5 | 10 14 | 439 | -0.023051 | | 3 2 1 1 | 1 2 5 5 | 13 14 | 442 | -0.018360 | | 3 2 1 1 | 1 3 5 5 | 13 15 | 475 | -0.008616 | | 1 2 3 1 | 8 1 1 4 | 25 10 | 322 | -0.015882 | | 1 2 3 1 | 2 1 2 4 | 27 10 | 324 | 0.032977 | | 1 2 3 1 | 8 1 2 4 | 33 10 | 330 | -0.032977 | | 1 2 3 1 | 8 1 1 5 | 25 13 | 421 | -0.008084 | | 1 2 3 1 | 2 1 2 5 | 27 13 | 423 | 0.019221 | | 1 2 3 1 | 8 1 2 5 | 33 13 | 429 | -0.019221 | | 1 2 3 1 | 7 2 1 5 | 24 14 | 453 | 0.016393 | | 1 2 3 1 | 1 2 2 5 | 26 14 | 455 | -0.011896 | | 1 2 3 1 | 3 2 2 5 | 28 14 | 457 | 0.012185 | | 3 1 1 2 | 1 2 4 1 | 10 17 | 538 | 0.032977 | | 3 1 1 2 | 1 2 5 1 | 13 17 | 541 | 0.019221 | | 3 1 1 2 | 2 3 5 2 | 14 26 | 839 | -0.016393 | | 3 1 1 2 | 1 4 4 2 | 10 27 | 868 | 0.015882 | | 3 1 1 2 | 1 4 5 2 | 13 27 | 871 | 0.008084 | | 3 1 1 2 | 2 5 5 2 | 14 28 | 905 | 0.011896 | | 3 1 1 2 | 1 6 4 2 | 10 29 | 934 | 0.032977 | | 3 1 1 2 | 1 6 5 2 | 13 29 | 937 | 0.019221 | | 3 1 1 2 | 2 7 5 2 | 14 30 | 971 | -0.012185 | | 1 1 3 2 | 7 2 1 1 | 24 17 | 552 | -0.033294 | | 1 1 3 2 | 8 2 1 1 | 25 17 | 553 | 0.015580 | | 1 1 3 2 | 1 2 2 1 | 26 17 | 554 | 0.013018 | | 1 1 3 2 | 3 2 2 1 | 28 17 | 556 | -0.027011 | | 1 1 3 2 | 4 2 2 1 | 29 17 | 557 | 0.008673 | | 1 1 3 2 | 8 3 1 2 | 25 26 | 850 | 0.014446 | | 1 1 3 2 | 2 3 2 2 | 27 26 | 852 | -0.033294 | | 1 1 3 2 | 8 3 2 2 | 33 26 | 858 | 0.033294 | | 1 1 3 2 | 7 4 1 2 | 24 27 | 882 | -0.014446 | | 1 1 3 2 | 2 4 2 2 | 27 27 | 885 | 0.015580 | | 1 1 3 2 | 3 4 2 2 | 28 27 | 886 | -0.008351 | | 1 1 3 2 | 8 4 2 2 | 33 27 | 891 | -0.015580 | | 1 1 3 2 | 2 5 2 2 | 27 28 | 918 | 0.013018 | | 1 1 3 2 | 8 5 2 2 | 33 28 | 924 | -0.013018 | | 1 1 3 2 | 7 6 1 2 | 24 29 | 948 | -0.033294 | | 1 1 3 2 | 8 6 1 2 | 25 29 | 949 | 0.015580 | | 1 1 3 2 | 1 6 2 2 | 26 29 | 950 | 0.013018 | | 1 1 3 2 | 3 6 2 2 | 28 29 | 952 | -0.027011 | | 1 1 3 2 | 4 6 2 2 | 29 29 | 953 | 0.008673 | | 1 1 3 2 | 8 7 1 2 | 25 30 | 982 | 0.008351 | | 1 1 3 2 | 2 7 2 2 | 27 30 | 984 | -0.027011 | | 1 1 3 2 | 8 7 2 2 | 33 30 | 990 | 0.027011 | | 1 1 3 2 | 2 8 2 2 | 27 31 | 1017 | 0.008673 | | 1 1 3 2 | 8 8 2 2 | 33 31 | 1023 | -0.008673 | | 4 1 1 1 | 1 5 2 2 | 2 13 | 1295 | -0.023982 | | 4 1 1 1 | 1 8 3 2 | 3 16 | 1347 | -0.016935 | | 4 1 1 1 | 1 3 2 4 | 2 27 | 1533 | 0.023982 | | 4 1 1 1 | 1 4 1 4 | 1 28 | 1549 | -0.021578 | | 4 1 1 1 | 1 4 2 4 | 2 28 | 1550 | 0.009685 | | 4 1 1 1 | 1 7 3 4 | 3 31 | 1602 | 0.014630 | | 4 1 1 1 | 1 2 3 5 | 3 34 | 1653 | 0.007006 | | 3 1 2 1 | 3 3 1 4 | 8 27 | 1539 | -0.006812 | | 3 1 2 1 | 1 3 2 4 | 9 27 | 1540 | -0.013007 | | 3 1 2 1 | 2 3 2 4 | 10 27 | 1541 | 0.016935 | | 3 1 2 1 | 2 4 1 4 | 7 28 | 1555 | -0.021578 | | 3 1 2 1 | 3 6 1 4 | 8 30 | 1590 | 0.006812 | | 3 1 2 1 | 1 6 2 4 | 9 30 | 1591 | 0.007214 | | 3 1 2 1 | 2 6 2 4 | 10 30 | 1592 | -0.007139 | | 3 1 2 1 | 1 7 2 4 | 9 31 | 1608 | 0.014630 | | 2 1 3 1 | 2 4 1 2 | 13 12 | 1289 | 0.023982 | | 2 1 3 1 | 3 7 1 2 | 14 15 | 1341 | 0.016935 | | 3 2 2 2 | 3 2 1 2 | 8 45 | 1845 | 0.023982 | | 3 2 2 2 | 2 3 1 2 | 7 46 | 1861 | 0.021578 | | 2 2 3 2 | 3 2 1 2 | 14 45 | 1851 | 0.006812 | | 2 2 3 2 | 1 2 2 2 | 15 45 | 1852 | 0.013007 | | 2 2 3 2 | 2 2 2 2 | 16 45 | 1853 | 0.016935 | | 2 2 3 2 | 2 3 1 2 | 13 46 | 1867 | 0.021578 | | 2 2 3 2 | 3 3 1 2 | 14 46 | 1868 | -0.009685 | | 3 3 2 3 | 1 3 2 1 | 9 49 | 1914 | -0.014630 | | 2 3 3 3 | 3 2 1 1 | 14 48 | 1902 | -0.006812 | | 2 3 3 3 | 1 2 2 1 | 15 48 | 1903 | -0.007214 | | 2 3 3 3 | 2 2 2 1 | 16 48 | 1904 | 0.007139 | | 2 3 3 3 | 1 3 2 1 | 15 49 | 1920 | -0.014630 | | 2 3 3 3 | 1 3 2 2 | 15 52 | 1971 | -0.007006 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9953 Printed all single excitations greater than 0.197101 Printed all double excitations greater than 0.006786 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 23.0869 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.0550 % Double Excitation Contribution : 2.9450 % ||T1||/||T2|| : 5.7408 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 2 | 15 | | 0.695335 | | 3 2 | 1 2 | 9 | | 0.695335 | +-----------------------------------------------------------------------------+ | 1 1 3 2 | 8 3 1 2 | 25 26 | 850 | 0.040002 | | 1 1 3 2 | 7 4 1 2 | 24 27 | 882 | 0.040002 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9850 Printed all single excitations greater than 0.197033 Printed all double excitations greater than 0.034322 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 24.9902 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.4726 % Double Excitation Contribution : 2.5274 % ||T1||/||T2|| : 6.2102 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 2 2 | 16 | | 0.695713 | | 3 2 | 2 2 | 10 | | -0.695713 | +-----------------------------------------------------------------------------+ | 1 2 3 1 | 2 2 2 4 | 27 11 | 357 | 0.035284 | | 1 2 3 1 | 8 2 2 4 | 33 11 | 363 | -0.035284 | | 3 1 1 2 | 2 2 4 1 | 11 17 | 539 | 0.035284 | | 3 1 1 2 | 2 6 4 2 | 11 29 | 935 | 0.035284 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9864 Printed all single excitations greater than 0.197456 Printed all double excitations greater than 0.031795 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 3963 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 0.8118602879 22.0918422184 2 0.8477926169 23.0696106295 3 0.8803337284 23.9550993168 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -459.314092518820928 @@ 4 2 -459.278160189780522 @@ 4 3 -459.245619078293146 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 22.0918 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3598 % Double Excitation Contribution (+/-): 0.0979 % / 0.5423 % ||T1||/||T2|| : 12.4581 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 2 | 15 | | 0.701537 | | 3 2 | 1 2 | 9 | | 0.701537 | +-----------------------------------------------------------------------------+ | 1 1 3 2 | 2 3 2 2 | 27 26 | (-) 852 | 0.016716 | | 1 1 3 2 | 7 6 1 2 | 24 29 | (-) 948 | 0.016716 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9924 Printed all single excitations greater than 0.199359 Printed all double excitations greater than 0.016002 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 23.0696 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0731 % Double Excitation Contribution (+/-): 0.1310 % / 0.7959 % ||T1||/||T2|| : 10.3386 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 2 | 15 | | 0.701818 | | 3 2 | 1 2 | 9 | | -0.701818 | +-----------------------------------------------------------------------------+ | 1 1 3 2 | 8 3 1 2 | 25 26 | (-) 850 | -0.023932 | | 1 1 3 2 | 7 4 1 2 | 24 27 | (-) 882 | -0.023932 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9931 Printed all single excitations greater than 0.199071 Printed all double excitations greater than 0.019255 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 23.9551 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4779 % Double Excitation Contribution (+/-): 0.0691 % / 0.4530 % ||T1||/||T2|| : 13.8028 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 2 2 | 16 | | 0.699177 | | 3 2 | 2 2 | 10 | | 0.699176 | +-----------------------------------------------------------------------------+ | 1 2 3 1 | 8 2 2 4 | 33 11 | (-) 363 | -0.018315 | | 3 1 1 2 | 2 2 4 1 | 11 17 | (-) 539 | 0.018315 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9891 Printed all single excitations greater than 0.199477 Printed all double excitations greater than 0.014452 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 52 Number of t2 amplitudes : 2653 Total number of amplitudes in ccsd : 2705 Iter. 1: Coupled cluster RSTAR energy : -460.1259528067049587 Iter. 1: Coupled cluster CC3 energy : -460.1280972649322507 Iter. 2: Coupled cluster CC3 energy : -460.1282317730965019 Iter. 3: Coupled cluster CC3 energy : -460.1282555450811742 Iter. 4: Coupled cluster CC3 energy : -460.1282554203409632 Iter. 5: Coupled cluster CC3 energy : -460.1282552901161012 Iter. 6: Coupled cluster CC3 energy : -460.1282552431826502 Iter. 7: Coupled cluster CC3 energy : -460.1282552159240140 Iter. 8: Coupled cluster CC3 energy : -460.1282552164876165 CC3 energy converged to within 0.10D-07 is -460.128255216488 Final 2-norm of the CC vector function: 8.88172606D-08 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -459.9574667603 Total RSTAR energy: -460.1259528067 Total CC3 energy: -460.1282552165 +--------------------------------------------+ ! 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: 2705 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= 0.848427 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5781737718 15.7329086445 2 0.8014558060 21.8087218649 3 0.8460111489 23.0211344185 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -459.550081444691557 @@ 1 2 -459.326799410466890 @@ 1 3 -459.282244067592785 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.7329 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.1524 % Double Excitation Contribution : 4.8476 % ||T1||/||T2|| : 4.4304 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 33 | | 0.969720 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 5 4 | 34 25 | 586 | -0.051782 | | 1 1 1 1 | 1 1 5 5 | 33 33 | 561 | 0.049210 | | 1 1 1 1 | 3 1 5 5 | 35 33 | 628 | 0.083913 | | 2 1 2 1 | 2 1 2 4 | 45 25 | 1015 | -0.045540 | | 2 1 2 1 | 1 1 2 5 | 44 33 | 979 | 0.050664 | | 2 1 2 1 | 2 1 2 5 | 45 33 | 1023 | -0.055466 | | 3 1 3 1 | 2 1 2 4 | 51 25 | 1300 | -0.045540 | | 3 1 3 1 | 1 1 2 5 | 50 33 | 1258 | 0.050664 | | 3 1 3 1 | 2 1 2 5 | 51 33 | 1308 | -0.055466 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9838 Printed all single excitations greater than 0.195092 Printed all double excitations greater than 0.044035 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 21.8087 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.5787 % Double Excitation Contribution : 4.4213 % ||T1||/||T2|| : 4.6495 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 5 | 34 | | 0.896783 | | 2 2 | 2 2 | 45 | | -0.215757 | | 3 3 | 2 2 | 51 | | -0.215757 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 2 5 4 | 34 26 | 587 | -0.046611 | | 1 1 1 1 | 3 2 5 5 | 35 34 | 629 | 0.062529 | | 2 1 2 1 | 2 2 2 4 | 45 26 | 1016 | -0.047172 | | 3 1 3 1 | 2 2 2 4 | 51 26 | 1301 | -0.047172 | | 1 2 2 1 | 2 2 2 5 | 25 14 | 1692 | -0.042777 | | 1 1 2 2 | 4 2 2 2 | 27 25 | 1754 | -0.043142 | | 4 1 3 2 | 1 2 2 2 | 33 25 | 1931 | 0.043142 | | 1 3 3 1 | 2 2 2 5 | 27 14 | 2304 | -0.042777 | | 1 4 3 2 | 2 1 2 2 | 27 17 | 2307 | 0.043142 | | 1 1 3 3 | 4 2 2 2 | 29 27 | 2372 | 0.043142 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9586 Printed all single excitations greater than 0.195529 Printed all double excitations greater than 0.042054 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 23.0211 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.7861 % Double Excitation Contribution : 3.2139 % ||T1||/||T2|| : 5.4877 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 2 | 44 | | 0.694219 | | 3 3 | 1 2 | 50 | | -0.694219 | +-----------------------------------------------------------------------------+ | 1 1 2 2 | 2 1 2 2 | 25 24 | 1702 | 0.058217 | | 1 1 3 3 | 2 1 2 2 | 27 26 | 2316 | -0.058217 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9852 Printed all single excitations greater than 0.196760 Printed all double excitations greater than 0.035855 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= 0.846011 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.578174 15.732920 2 0.801457 21.808762 3 0.846013 23.021195 Converged root to diff. -0.000002 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 3 -459.282241856332803 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.7329 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.1524 % Double Excitation Contribution : 4.8476 % ||T1||/||T2|| : 4.4304 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 33 | | 0.969720 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 5 4 | 34 25 | 586 | -0.051782 | | 1 1 1 1 | 1 1 5 5 | 33 33 | 561 | 0.049210 | | 1 1 1 1 | 3 1 5 5 | 35 33 | 628 | 0.083913 | | 2 1 2 1 | 2 1 2 4 | 45 25 | 1015 | -0.045540 | | 2 1 2 1 | 1 1 2 5 | 44 33 | 979 | 0.050664 | | 2 1 2 1 | 2 1 2 5 | 45 33 | 1023 | -0.055466 | | 3 1 3 1 | 2 1 2 4 | 51 25 | 1300 | -0.045540 | | 3 1 3 1 | 1 1 2 5 | 50 33 | 1258 | 0.050664 | | 3 1 3 1 | 2 1 2 5 | 51 33 | 1308 | -0.055466 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9838 Printed all single excitations greater than 0.195092 Printed all double excitations greater than 0.044035 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 21.8088 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.5787 % Double Excitation Contribution : 4.4213 % ||T1||/||T2|| : 4.6495 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 5 | 34 | | 0.896783 | | 2 2 | 2 2 | 45 | | -0.215757 | | 3 3 | 2 2 | 51 | | -0.215757 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 2 5 4 | 34 26 | 587 | -0.046611 | | 1 1 1 1 | 3 2 5 5 | 35 34 | 629 | 0.062529 | | 2 1 2 1 | 2 2 2 4 | 45 26 | 1016 | -0.047172 | | 3 1 3 1 | 2 2 2 4 | 51 26 | 1301 | -0.047172 | | 1 2 2 1 | 2 2 2 5 | 25 14 | 1692 | -0.042777 | | 1 1 2 2 | 4 2 2 2 | 27 25 | 1754 | -0.043142 | | 4 1 3 2 | 1 2 2 2 | 33 25 | 1931 | 0.043142 | | 1 3 3 1 | 2 2 2 5 | 27 14 | 2304 | -0.042777 | | 1 4 3 2 | 2 1 2 2 | 27 17 | 2307 | 0.043142 | | 1 1 3 3 | 4 2 2 2 | 29 27 | 2372 | 0.043142 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9586 Printed all single excitations greater than 0.195529 Printed all double excitations greater than 0.042054 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 23.0212 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.7861 % Double Excitation Contribution : 3.2139 % ||T1||/||T2|| : 5.4877 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 2 | 44 | | 0.694219 | | 3 3 | 1 2 | 50 | | -0.694219 | +-----------------------------------------------------------------------------+ | 1 1 2 2 | 2 1 2 2 | 25 24 | 1702 | 0.058217 | | 1 1 3 3 | 2 1 2 2 | 27 26 | 2316 | -0.058217 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9852 Printed all single excitations greater than 0.196760 Printed all double excitations greater than 0.035855 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= 0.801457 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.578204 15.733743 2 0.801491 21.809690 Converged root to diff. -0.000034 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -459.326763836992086 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.7337 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.1613 % Double Excitation Contribution : 4.8387 % ||T1||/||T2|| : 4.4347 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 33 | | 0.969767 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 5 4 | 34 25 | 586 | -0.051734 | | 1 1 1 1 | 1 1 5 5 | 33 33 | 561 | 0.049099 | | 1 1 1 1 | 3 1 5 5 | 35 33 | 628 | 0.083834 | | 2 1 2 1 | 2 1 2 4 | 45 25 | 1015 | -0.045499 | | 2 1 2 1 | 1 1 2 5 | 44 33 | 979 | 0.050592 | | 2 1 2 1 | 2 1 2 5 | 45 33 | 1023 | -0.055411 | | 3 1 3 1 | 2 1 2 4 | 51 25 | 1300 | -0.045499 | | 3 1 3 1 | 1 1 2 5 | 50 33 | 1258 | 0.050592 | | 3 1 3 1 | 2 1 2 5 | 51 33 | 1308 | -0.055411 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9839 Printed all single excitations greater than 0.195101 Printed all double excitations greater than 0.043994 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 21.8097 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.5832 % Double Excitation Contribution : 4.4168 % ||T1||/||T2|| : 4.6520 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 5 | 34 | | 0.896805 | | 2 2 | 2 2 | 45 | | -0.215763 | | 3 3 | 2 2 | 51 | | -0.215763 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 2 5 4 | 34 26 | 587 | -0.046582 | | 1 1 1 1 | 3 2 5 5 | 35 34 | 629 | 0.062497 | | 2 1 2 1 | 2 2 2 4 | 45 26 | 1016 | -0.047147 | | 3 1 3 1 | 2 2 2 4 | 51 26 | 1301 | -0.047147 | | 1 2 2 1 | 2 2 2 5 | 25 14 | 1692 | -0.042754 | | 1 1 2 2 | 4 2 2 2 | 27 25 | 1754 | -0.043124 | | 4 1 3 2 | 1 2 2 2 | 33 25 | 1931 | 0.043124 | | 1 3 3 1 | 2 2 2 5 | 27 14 | 2304 | -0.042754 | | 1 4 3 2 | 2 1 2 2 | 27 17 | 2307 | 0.043124 | | 1 1 3 3 | 4 2 2 2 | 29 27 | 2372 | 0.043124 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9586 Printed all single excitations greater than 0.195533 Printed all double excitations greater than 0.042033 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.578204 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.578335 15.737304 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.578335 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.578335 15.737303 Converged root to diff. 0.000000 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -459.549919949237164 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.7373 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.2073 % Double Excitation Contribution : 4.7927 % ||T1||/||T2|| : 4.4570 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 33 | | 0.970005 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 5 4 | 34 25 | 586 | -0.051516 | | 1 1 1 1 | 1 1 5 5 | 33 33 | 561 | 0.048485 | | 1 1 1 1 | 3 1 5 5 | 35 33 | 628 | 0.083521 | | 2 1 2 1 | 2 1 2 4 | 45 25 | 1015 | -0.045365 | | 2 1 2 1 | 1 1 2 5 | 44 33 | 979 | 0.050258 | | 2 1 2 1 | 2 1 2 5 | 45 33 | 1023 | -0.055141 | | 3 1 3 1 | 2 1 2 4 | 51 25 | 1300 | -0.045365 | | 3 1 3 1 | 1 1 2 5 | 50 33 | 1258 | 0.050258 | | 3 1 3 1 | 2 1 2 5 | 51 33 | 1308 | -0.055141 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9839 Printed all single excitations greater than 0.195148 Printed all double excitations greater than 0.043784 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 5358 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= 0.762603 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5446926293 14.8218404132 2 0.7040440791 19.1580139374 3 0.7610672525 20.7096934185 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -459.583562587151789 @@ 1 2 -459.424211137378336 @@ 1 3 -459.367187963946947 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.8218 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8161 % Double Excitation Contribution (+/-): 0.2185 % / 0.9654 % ||T1||/||T2|| : 9.1360 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 33 | | 0.959591 | | 1 1 | 2 5 | 34 | | -0.213444 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 5 4 | 34 25 | (-) 586 | -0.023785 | | 1 1 1 1 | 3 1 5 5 | 35 33 | (-) 628 | 0.029206 | | 2 1 2 1 | 2 1 2 4 | 45 25 | (-) 1015 | -0.021980 | | 2 1 2 1 | 1 1 2 5 | 44 33 | (-) 979 | 0.023924 | | 2 1 2 1 | 2 1 2 5 | 45 33 | (-) 1023 | -0.025334 | | 3 1 3 1 | 2 1 2 4 | 51 25 | (-) 1300 | -0.021980 | | 3 1 3 1 | 1 1 2 5 | 50 33 | (-) 1258 | 0.023924 | | 3 1 3 1 | 2 1 2 5 | 51 33 | (-) 1308 | -0.025334 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9855 Printed all single excitations greater than 0.198813 Printed all double excitations greater than 0.021761 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.1580 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1486 % Double Excitation Contribution (+/-): 0.1225 % / 0.7290 % ||T1||/||T2|| : 10.7912 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 33 | | 0.217371 | | 1 1 | 2 5 | 34 | | 0.931092 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 2 5 4 | 34 26 | (-) 587 | -0.022742 | | 1 1 1 1 | 3 2 5 5 | 35 34 | (-) 629 | 0.019974 | | 2 1 2 1 | 2 2 2 4 | 45 26 | (-) 1016 | -0.022997 | | 3 1 3 1 | 2 2 2 4 | 51 26 | (-) 1301 | -0.022997 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9572 Printed all single excitations greater than 0.199147 Printed all double excitations greater than 0.018455 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 20.7097 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.6089 % Double Excitation Contribution (+/-): 0.1121 % / 0.2791 % ||T1||/||T2|| : 15.9581 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 3 5 | 35 | | 0.199905 | | 2 2 | 1 2 | 44 | | 0.671425 | | 3 3 | 1 2 | 50 | | 0.671425 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 2 2 | 50 44 | (+) 1269 | 0.012665 | | 1 2 2 1 | 4 1 2 4 | 27 10 | (-) 1739 | -0.013418 | | 4 2 3 1 | 1 1 2 4 | 33 10 | (-) 1916 | 0.013418 | | 4 3 2 1 | 1 1 2 4 | 17 10 | (-) 2085 | 0.013418 | | 1 3 3 1 | 4 1 2 4 | 29 10 | (-) 2355 | 0.013418 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9708 Printed all single excitations greater than 0.199608 Printed all double excitations greater than 0.012508 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= 0.761067 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.544692 14.821824 2 0.704044 19.158019 3 0.761068 20.709714 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 -459.367187221699908 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.8218 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8161 % Double Excitation Contribution (+/-): 0.2185 % / 0.9654 % ||T1||/||T2|| : 9.1360 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 33 | | 0.959591 | | 1 1 | 2 5 | 34 | | -0.213442 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 5 4 | 34 25 | (-) 586 | -0.023785 | | 1 1 1 1 | 3 1 5 5 | 35 33 | (-) 628 | 0.029206 | | 2 1 2 1 | 2 1 2 4 | 45 25 | (-) 1015 | -0.021980 | | 2 1 2 1 | 1 1 2 5 | 44 33 | (-) 979 | 0.023924 | | 2 1 2 1 | 2 1 2 5 | 45 33 | (-) 1023 | -0.025334 | | 3 1 3 1 | 2 1 2 4 | 51 25 | (-) 1300 | -0.021980 | | 3 1 3 1 | 1 1 2 5 | 50 33 | (-) 1258 | 0.023924 | | 3 1 3 1 | 2 1 2 5 | 51 33 | (-) 1308 | -0.025334 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9855 Printed all single excitations greater than 0.198813 Printed all double excitations greater than 0.021761 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.1580 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1486 % Double Excitation Contribution (+/-): 0.1225 % / 0.7290 % ||T1||/||T2|| : 10.7912 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 33 | | 0.217369 | | 1 1 | 2 5 | 34 | | 0.931093 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 2 5 4 | 34 26 | (-) 587 | -0.022742 | | 1 1 1 1 | 3 2 5 5 | 35 34 | (-) 629 | 0.019974 | | 2 1 2 1 | 2 2 2 4 | 45 26 | (-) 1016 | -0.022997 | | 3 1 3 1 | 2 2 2 4 | 51 26 | (-) 1301 | -0.022997 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9572 Printed all single excitations greater than 0.199147 Printed all double excitations greater than 0.018455 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 20.7097 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.6089 % Double Excitation Contribution (+/-): 0.1121 % / 0.2791 % ||T1||/||T2|| : 15.9581 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 3 5 | 35 | | 0.199905 | | 2 2 | 1 2 | 44 | | 0.671425 | | 3 3 | 1 2 | 50 | | 0.671426 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 2 2 | 50 44 | (+) 1269 | 0.012665 | | 1 2 2 1 | 4 1 2 4 | 27 10 | (-) 1739 | -0.013418 | | 4 2 3 1 | 1 1 2 4 | 33 10 | (-) 1916 | 0.013418 | | 4 3 2 1 | 1 1 2 4 | 17 10 | (-) 2085 | 0.013418 | | 1 3 3 1 | 4 1 2 4 | 29 10 | (-) 2355 | 0.013418 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9708 Printed all single excitations greater than 0.199608 Printed all double excitations greater than 0.012508 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= 0.704044 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.544715 14.822452 2 0.704075 19.158854 Converged root to diff. -0.000031 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -459.424180258284707 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.8225 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8182 % Double Excitation Contribution (+/-): 0.2181 % / 0.9637 % ||T1||/||T2|| : 9.1443 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 33 | | 0.959606 | | 1 1 | 2 5 | 34 | | -0.213439 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 5 4 | 34 25 | (-) 586 | -0.023758 | | 1 1 1 1 | 3 1 5 5 | 35 33 | (-) 628 | 0.029179 | | 2 1 2 1 | 2 1 2 4 | 45 25 | (-) 1015 | -0.021962 | | 2 1 2 1 | 1 1 2 5 | 44 33 | (-) 979 | 0.023892 | | 2 1 2 1 | 2 1 2 5 | 45 33 | (-) 1023 | -0.025310 | | 3 1 3 1 | 2 1 2 4 | 51 25 | (-) 1300 | -0.021962 | | 3 1 3 1 | 1 1 2 5 | 50 33 | (-) 1258 | 0.023892 | | 3 1 3 1 | 2 1 2 5 | 51 33 | (-) 1308 | -0.025310 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9855 Printed all single excitations greater than 0.198815 Printed all double excitations greater than 0.021742 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.1589 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1497 % Double Excitation Contribution (+/-): 0.1223 % / 0.7280 % ||T1||/||T2|| : 10.7984 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 33 | | 0.217391 | | 1 1 | 2 5 | 34 | | 0.931098 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 2 5 4 | 34 26 | (-) 587 | -0.022730 | | 1 1 1 1 | 3 2 5 5 | 35 34 | (-) 629 | 0.019960 | | 2 1 2 1 | 2 2 2 4 | 45 26 | (-) 1016 | -0.022984 | | 3 1 3 1 | 2 2 2 4 | 51 26 | (-) 1301 | -0.022984 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9572 Printed all single excitations greater than 0.199148 Printed all double excitations greater than 0.018442 Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.544715 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.544785 14.824366 Converged root to diff. -0.000070 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -459.583469763468770 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.8244 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8248 % Double Excitation Contribution (+/-): 0.2170 % / 0.9582 % ||T1||/||T2|| : 9.1702 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 33 | | 0.959647 | | 1 1 | 2 5 | 34 | | -0.213413 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 5 4 | 34 25 | (-) 586 | -0.023683 | | 1 1 1 1 | 3 1 5 5 | 35 33 | (-) 628 | 0.029096 | | 2 1 2 1 | 2 1 2 4 | 45 25 | (-) 1015 | -0.021921 | | 2 1 2 1 | 1 1 2 5 | 44 33 | (-) 979 | 0.023791 | | 2 1 2 1 | 2 1 2 5 | 45 33 | (-) 1023 | -0.025226 | | 3 1 3 1 | 2 1 2 4 | 51 25 | (-) 1300 | -0.021921 | | 3 1 3 1 | 1 1 2 5 | 50 33 | (-) 1258 | 0.023791 | | 3 1 3 1 | 2 1 2 5 | 51 33 | (-) 1308 | -0.025226 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9855 Printed all single excitations greater than 0.198821 Printed all double excitations greater than 0.021681 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 2310 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= 0.835905 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3972953749 10.8109570915 2 0.6081074260 16.5474448096 3 0.8343573523 22.7040184806 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -459.730959841576862 @@ 2 2 -459.520147790494832 @@ 2 3 -459.293897864231724 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.8110 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.6884 % Double Excitation Contribution : 3.3116 % ||T1||/||T2|| : 5.4034 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 2 | 24 | | 0.976478 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 6 3 5 | 8 38 | 1229 | 0.038853 | | 2 1 1 1 | 1 6 4 5 | 10 38 | 1231 | 0.045437 | | 1 1 2 1 | 4 6 1 5 | 19 38 | 1240 | 0.064349 | | 1 1 2 1 | 5 6 1 5 | 20 38 | 1241 | -0.036684 | | 1 1 2 1 | 2 6 2 5 | 25 38 | 1246 | 0.049785 | | 4 1 3 1 | 1 5 2 5 | 33 37 | 1221 | -0.054000 | | 1 2 2 2 | 1 2 2 1 | 24 42 | 1377 | -0.037288 | | 2 3 1 3 | 3 3 2 2 | 6 52 | 1689 | 0.037288 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9853 Printed all single excitations greater than 0.196661 Printed all double excitations greater than 0.036395 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.5474 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.1156 % Double Excitation Contribution : 2.8844 % ||T1||/||T2|| : 5.8025 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 2 2 | 25 | | 0.969914 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 8 2 5 | 5 40 | 1292 | 0.043997 | | 1 1 2 1 | 5 7 1 5 | 20 39 | 1274 | 0.067422 | | 1 2 2 2 | 2 2 2 1 | 25 42 | 1378 | -0.036189 | | 2 3 1 3 | 1 3 3 2 | 7 52 | 1690 | 0.036189 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9746 Printed all single excitations greater than 0.197094 Printed all double excitations greater than 0.033967 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 22.7040 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.5539 % Double Excitation Contribution : 4.4461 % ||T1||/||T2|| : 4.6359 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 3 2 | 26 | | 0.969020 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 6 3 5 | 8 38 | 1229 | 0.045218 | | 2 1 1 1 | 3 6 3 5 | 9 38 | 1230 | -0.042716 | | 2 2 1 2 | 2 1 5 1 | 14 41 | 1334 | 0.062327 | | 1 2 2 2 | 1 1 2 1 | 24 41 | 1344 | 0.056462 | | 1 2 2 2 | 2 1 2 1 | 25 41 | 1345 | 0.045550 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9757 Printed all single excitations greater than 0.195503 Printed all double excitations greater than 0.042172 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= 0.834357 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.397296 10.810971 2 0.608109 16.547480 3 0.834358 22.704042 Converged root to diff. -0.000001 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 3 -459.293897015699599 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.8110 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.6884 % Double Excitation Contribution : 3.3116 % ||T1||/||T2|| : 5.4034 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 2 | 24 | | 0.976478 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 6 3 5 | 8 38 | 1229 | 0.038853 | | 2 1 1 1 | 1 6 4 5 | 10 38 | 1231 | 0.045437 | | 1 1 2 1 | 4 6 1 5 | 19 38 | 1240 | 0.064349 | | 1 1 2 1 | 5 6 1 5 | 20 38 | 1241 | -0.036684 | | 1 1 2 1 | 2 6 2 5 | 25 38 | 1246 | 0.049785 | | 4 1 3 1 | 1 5 2 5 | 33 37 | 1221 | -0.054000 | | 1 2 2 2 | 1 2 2 1 | 24 42 | 1377 | -0.037288 | | 2 3 1 3 | 3 3 2 2 | 6 52 | 1689 | 0.037288 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9853 Printed all single excitations greater than 0.196661 Printed all double excitations greater than 0.036395 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.5475 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.1156 % Double Excitation Contribution : 2.8844 % ||T1||/||T2|| : 5.8025 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 2 2 | 25 | | 0.969914 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 8 2 5 | 5 40 | 1292 | 0.043997 | | 1 1 2 1 | 5 7 1 5 | 20 39 | 1274 | 0.067422 | | 1 2 2 2 | 2 2 2 1 | 25 42 | 1378 | -0.036189 | | 2 3 1 3 | 1 3 3 2 | 7 52 | 1690 | 0.036189 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9746 Printed all single excitations greater than 0.197094 Printed all double excitations greater than 0.033967 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 22.7040 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.5539 % Double Excitation Contribution : 4.4461 % ||T1||/||T2|| : 4.6359 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 3 2 | 26 | | 0.969021 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 6 3 5 | 8 38 | 1229 | 0.045218 | | 2 1 1 1 | 3 6 3 5 | 9 38 | 1230 | -0.042716 | | 2 2 1 2 | 2 1 5 1 | 14 41 | 1334 | 0.062327 | | 1 2 2 2 | 1 1 2 1 | 24 41 | 1344 | 0.056462 | | 1 2 2 2 | 2 1 2 1 | 25 41 | 1345 | 0.045550 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9757 Printed all single excitations greater than 0.195503 Printed all double excitations greater than 0.042172 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= 0.608109 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.397417 10.814279 2 0.608300 16.552694 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= 0.608300 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.397417 10.814278 2 0.608300 16.552690 Converged root to diff. 0.000000 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -459.519955018842325 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.8143 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.7143 % Double Excitation Contribution : 3.2857 % ||T1||/||T2|| : 5.4254 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 2 | 24 | | 0.976623 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 6 3 5 | 8 38 | 1229 | 0.038303 | | 2 1 1 1 | 1 6 4 5 | 10 38 | 1231 | 0.045223 | | 1 1 2 1 | 4 6 1 5 | 19 38 | 1240 | 0.064068 | | 1 1 2 1 | 5 6 1 5 | 20 38 | 1241 | -0.036544 | | 1 1 2 1 | 2 6 2 5 | 25 38 | 1246 | 0.049484 | | 4 1 3 1 | 1 5 2 5 | 33 37 | 1221 | -0.053736 | | 1 2 2 2 | 1 2 2 1 | 24 42 | 1377 | -0.037228 | | 2 3 1 3 | 3 3 2 2 | 6 52 | 1689 | 0.037228 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9853 Printed all single excitations greater than 0.196687 Printed all double excitations greater than 0.036253 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.5527 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.1291 % Double Excitation Contribution : 2.8709 % ||T1||/||T2|| : 5.8165 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 2 2 | 25 | | 0.969984 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 8 2 5 | 5 40 | 1292 | 0.043894 | | 1 1 2 1 | 5 7 1 5 | 20 39 | 1274 | 0.067234 | | 1 2 2 2 | 2 2 2 1 | 25 42 | 1378 | -0.036151 | | 2 3 1 3 | 1 3 3 2 | 7 52 | 1690 | 0.036151 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9746 Printed all single excitations greater than 0.197108 Printed all double excitations greater than 0.033888 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.397417 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.397521 10.817095 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.397521 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.397521 10.817094 Converged root to diff. 0.000000 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 1 -459.730734300490383 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.8171 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.7349 % Double Excitation Contribution : 3.2651 % ||T1||/||T2|| : 5.4431 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 2 | 24 | | 0.976736 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 6 3 5 | 8 38 | 1229 | 0.037875 | | 2 1 1 1 | 1 6 4 5 | 10 38 | 1231 | 0.045053 | | 1 1 2 1 | 4 6 1 5 | 19 38 | 1240 | 0.063846 | | 1 1 2 1 | 5 6 1 5 | 20 38 | 1241 | -0.036436 | | 1 1 2 1 | 2 6 2 5 | 25 38 | 1246 | 0.049249 | | 4 1 3 1 | 1 5 2 5 | 33 37 | 1221 | -0.053522 | | 1 2 2 2 | 1 2 2 1 | 24 42 | 1377 | -0.037178 | | 2 3 1 3 | 3 3 2 2 | 6 52 | 1689 | 0.037178 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9854 Printed all single excitations greater than 0.196708 Printed all double excitations greater than 0.036139 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 4587 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= 0.809791 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3800948564 10.3429071750 2 0.5623133448 15.3013244719 3 0.8084814400 21.9998990914 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -459.748160360041027 @@ 2 2 -459.565941871680252 @@ 2 3 -459.319773776451996 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.3429 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0746 % Double Excitation Contribution (+/-): 0.1966 % / 0.7288 % ||T1||/||T2|| : 10.3469 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 2 | 24 | | 0.977142 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 6 3 5 | 8 38 | (-) 1229 | -0.021065 | | 2 1 1 1 | 1 6 4 5 | 10 38 | (-) 1231 | -0.022428 | | 1 1 2 1 | 4 6 1 5 | 19 38 | (-) 1240 | -0.032000 | | 1 1 2 1 | 2 6 2 5 | 25 38 | (+) 1246 | 0.020405 | | 1 1 2 1 | 2 6 2 5 | 25 38 | (-) 1246 | -0.024647 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9787 Printed all single excitations greater than 0.199072 Printed all double excitations greater than 0.019240 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.3013 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3492 % Double Excitation Contribution (+/-): 0.1002 % / 0.5506 % ||T1||/||T2|| : 12.3552 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 2 2 | 25 | | 0.970572 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 6 3 3 | 9 22 | (-) 702 | -0.016544 | | 2 1 1 1 | 2 8 2 5 | 5 40 | (-) 1292 | -0.017415 | | 1 2 2 2 | 2 2 2 1 | 25 42 | (-) 1378 | -0.018833 | | 2 3 1 3 | 1 3 3 2 | 7 52 | (-) 1690 | 0.018833 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9712 Printed all single excitations greater than 0.199348 Printed all double excitations greater than 0.016135 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 21.9999 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9054 % Double Excitation Contribution (+/-): 0.1547 % / 0.9399 % ||T1||/||T2|| : 9.5056 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 3 2 | 26 | | 0.974240 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 6 3 5 | 8 38 | (-) 1229 | -0.026913 | | 2 1 1 1 | 3 6 3 5 | 9 38 | (-) 1230 | 0.024342 | | 2 2 1 2 | 2 1 5 1 | 14 41 | (-) 1334 | -0.033499 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9755 Printed all single excitations greater than 0.198902 Printed all double excitations greater than 0.020925 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= 0.808481 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.380095 10.342901 2 0.562314 15.301341 3 0.808482 21.999902 Converged root to diff. -0.000000 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 3 -459.319773656584516 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.3429 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0746 % Double Excitation Contribution (+/-): 0.1966 % / 0.7288 % ||T1||/||T2|| : 10.3469 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 2 | 24 | | 0.977142 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 6 3 5 | 8 38 | (-) 1229 | -0.021065 | | 2 1 1 1 | 1 6 4 5 | 10 38 | (-) 1231 | -0.022428 | | 1 1 2 1 | 4 6 1 5 | 19 38 | (-) 1240 | -0.032000 | | 1 1 2 1 | 2 6 2 5 | 25 38 | (+) 1246 | 0.020405 | | 1 1 2 1 | 2 6 2 5 | 25 38 | (-) 1246 | -0.024647 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9787 Printed all single excitations greater than 0.199072 Printed all double excitations greater than 0.019240 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.3013 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3492 % Double Excitation Contribution (+/-): 0.1002 % / 0.5506 % ||T1||/||T2|| : 12.3552 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 2 2 | 25 | | 0.970573 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 6 3 3 | 9 22 | (-) 702 | -0.016544 | | 2 1 1 1 | 2 8 2 5 | 5 40 | (-) 1292 | -0.017415 | | 1 2 2 2 | 2 2 2 1 | 25 42 | (-) 1378 | -0.018833 | | 2 3 1 3 | 1 3 3 2 | 7 52 | (-) 1690 | 0.018833 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9712 Printed all single excitations greater than 0.199348 Printed all double excitations greater than 0.016135 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 21.9999 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9054 % Double Excitation Contribution (+/-): 0.1547 % / 0.9399 % ||T1||/||T2|| : 9.5056 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 3 2 | 26 | | 0.974240 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 6 3 5 | 8 38 | (-) 1229 | -0.026913 | | 2 1 1 1 | 3 6 3 5 | 9 38 | (-) 1230 | 0.024342 | | 2 2 1 2 | 2 1 5 1 | 14 41 | (-) 1334 | -0.033499 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9755 Printed all single excitations greater than 0.198902 Printed all double excitations greater than 0.020925 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= 0.562314 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.380212 10.346093 2 0.562493 15.306206 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= 0.562493 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.380212 10.346093 2 0.562493 15.306204 Converged root to diff. 0.000000 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -459.565762535296869 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.3461 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0822 % Double Excitation Contribution (+/-): 0.1950 % / 0.7228 % ||T1||/||T2|| : 10.3904 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 2 | 24 | | 0.977206 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 6 3 5 | 8 38 | (-) 1229 | -0.020771 | | 2 1 1 1 | 1 6 4 5 | 10 38 | (-) 1231 | -0.022315 | | 1 1 2 1 | 4 6 1 5 | 19 38 | (-) 1240 | -0.031845 | | 1 1 2 1 | 2 6 2 5 | 25 38 | (+) 1246 | 0.020257 | | 1 1 2 1 | 2 6 2 5 | 25 38 | (-) 1246 | -0.024494 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9787 Printed all single excitations greater than 0.199080 Printed all double excitations greater than 0.019160 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.3062 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3530 % Double Excitation Contribution (+/-): 0.0995 % / 0.5475 % ||T1||/||T2|| : 12.3916 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 2 2 | 25 | | 0.970596 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 6 3 3 | 9 22 | (-) 702 | -0.016523 | | 2 1 1 1 | 2 8 2 5 | 5 40 | (-) 1292 | -0.017367 | | 1 2 2 2 | 2 2 2 1 | 25 42 | (-) 1378 | -0.018813 | | 2 3 1 3 | 1 3 3 2 | 7 52 | (-) 1690 | 0.018813 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9713 Printed all single excitations greater than 0.199352 Printed all double excitations greater than 0.016088 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.380212 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.380291 10.348258 Converged root to diff. -0.000080 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 1 -459.747963722944007 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.3483 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0871 % Double Excitation Contribution (+/-): 0.1939 % / 0.7190 % ||T1||/||T2|| : 10.4183 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 2 | 24 | | 0.977244 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 6 3 5 | 8 38 | (-) 1229 | -0.020583 | | 2 1 1 1 | 1 6 4 5 | 10 38 | (-) 1231 | -0.022244 | | 1 1 2 1 | 4 6 1 5 | 19 38 | (-) 1240 | -0.031745 | | 1 1 2 1 | 2 6 2 5 | 25 38 | (+) 1246 | 0.020166 | | 1 1 2 1 | 2 6 2 5 | 25 38 | (-) 1246 | -0.024399 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9787 Printed all single excitations greater than 0.199085 Printed all double excitations greater than 0.019109 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 2310 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= 0.835905 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3972953749 10.8109570915 2 0.6081074260 16.5474448096 3 0.8343573523 22.7040184806 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -459.730959841576862 @@ 3 2 -459.520147790494832 @@ 3 3 -459.293897864231724 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.8110 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.6884 % Double Excitation Contribution : 3.3116 % ||T1||/||T2|| : 5.4034 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 2 | 26 | | 0.976478 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 7 2 2 4 | 32 26 | 857 | 0.037288 | | 3 2 1 2 | 2 1 2 1 | 5 41 | 1325 | -0.054000 | | 3 2 1 2 | 1 1 5 1 | 13 41 | 1333 | 0.038853 | | 3 2 1 2 | 3 1 5 1 | 15 41 | 1335 | 0.045437 | | 1 2 3 2 | 7 1 1 1 | 24 41 | 1344 | 0.049785 | | 1 2 3 2 | 5 1 2 1 | 30 41 | 1350 | 0.064349 | | 1 2 3 2 | 6 1 2 1 | 31 41 | 1351 | -0.036684 | | 1 2 3 2 | 4 2 2 2 | 29 45 | 1481 | 0.037288 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9853 Printed all single excitations greater than 0.196661 Printed all double excitations greater than 0.036395 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.5474 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.1156 % Double Excitation Contribution : 2.8844 % ||T1||/||T2|| : 5.8025 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 2 2 | 27 | | 0.969914 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 8 2 2 4 | 33 26 | 858 | 0.036189 | | 4 2 2 2 | 1 3 1 1 | 16 43 | 1402 | 0.043997 | | 1 2 3 2 | 8 2 1 1 | 25 42 | 1378 | 0.067422 | | 1 2 3 2 | 5 2 2 2 | 30 45 | 1482 | 0.036189 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9746 Printed all single excitations greater than 0.197094 Printed all double excitations greater than 0.033967 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 22.7040 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.5539 % Double Excitation Contribution : 4.4461 % ||T1||/||T2|| : 4.6359 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 3 2 | 28 | | 0.969020 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 1 1 5 1 | 13 41 | 1333 | 0.045218 | | 3 2 1 2 | 2 1 5 1 | 14 41 | 1334 | -0.042716 | | 3 2 1 2 | 2 2 1 2 | 2 45 | 1454 | 0.056462 | | 3 2 1 2 | 3 2 1 2 | 3 45 | 1455 | 0.045550 | | 1 2 3 2 | 2 1 1 2 | 19 44 | 1438 | 0.062327 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9757 Printed all single excitations greater than 0.195503 Printed all double excitations greater than 0.042172 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= 0.834357 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.397296 10.810971 2 0.608109 16.547480 3 0.834358 22.704042 Converged root to diff. -0.000001 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 3 -459.293897015699599 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.8110 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.6884 % Double Excitation Contribution : 3.3116 % ||T1||/||T2|| : 5.4034 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 2 | 26 | | 0.976478 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 7 2 2 4 | 32 26 | 857 | 0.037288 | | 3 2 1 2 | 2 1 2 1 | 5 41 | 1325 | -0.054000 | | 3 2 1 2 | 1 1 5 1 | 13 41 | 1333 | 0.038853 | | 3 2 1 2 | 3 1 5 1 | 15 41 | 1335 | 0.045437 | | 1 2 3 2 | 7 1 1 1 | 24 41 | 1344 | 0.049785 | | 1 2 3 2 | 5 1 2 1 | 30 41 | 1350 | 0.064349 | | 1 2 3 2 | 6 1 2 1 | 31 41 | 1351 | -0.036684 | | 1 2 3 2 | 4 2 2 2 | 29 45 | 1481 | 0.037288 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9853 Printed all single excitations greater than 0.196661 Printed all double excitations greater than 0.036395 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.5475 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.1156 % Double Excitation Contribution : 2.8844 % ||T1||/||T2|| : 5.8025 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 2 2 | 27 | | 0.969914 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 8 2 2 4 | 33 26 | 858 | 0.036189 | | 4 2 2 2 | 1 3 1 1 | 16 43 | 1402 | 0.043997 | | 1 2 3 2 | 8 2 1 1 | 25 42 | 1378 | 0.067422 | | 1 2 3 2 | 5 2 2 2 | 30 45 | 1482 | 0.036189 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9746 Printed all single excitations greater than 0.197094 Printed all double excitations greater than 0.033967 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 22.7040 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.5539 % Double Excitation Contribution : 4.4461 % ||T1||/||T2|| : 4.6359 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 3 2 | 28 | | 0.969021 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 1 1 5 1 | 13 41 | 1333 | 0.045218 | | 3 2 1 2 | 2 1 5 1 | 14 41 | 1334 | -0.042716 | | 3 2 1 2 | 2 2 1 2 | 2 45 | 1454 | 0.056462 | | 3 2 1 2 | 3 2 1 2 | 3 45 | 1455 | 0.045550 | | 1 2 3 2 | 2 1 1 2 | 19 44 | 1438 | 0.062327 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9757 Printed all single excitations greater than 0.195503 Printed all double excitations greater than 0.042172 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= 0.608109 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.397417 10.814279 2 0.608300 16.552694 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= 0.608300 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.397417 10.814278 2 0.608300 16.552690 Converged root to diff. 0.000000 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -459.519955018842325 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.8143 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.7143 % Double Excitation Contribution : 3.2857 % ||T1||/||T2|| : 5.4254 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 2 | 26 | | 0.976623 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 7 2 2 4 | 32 26 | 857 | 0.037228 | | 3 2 1 2 | 2 1 2 1 | 5 41 | 1325 | -0.053736 | | 3 2 1 2 | 1 1 5 1 | 13 41 | 1333 | 0.038303 | | 3 2 1 2 | 3 1 5 1 | 15 41 | 1335 | 0.045223 | | 1 2 3 2 | 7 1 1 1 | 24 41 | 1344 | 0.049484 | | 1 2 3 2 | 5 1 2 1 | 30 41 | 1350 | 0.064068 | | 1 2 3 2 | 6 1 2 1 | 31 41 | 1351 | -0.036544 | | 1 2 3 2 | 4 2 2 2 | 29 45 | 1481 | 0.037228 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9853 Printed all single excitations greater than 0.196687 Printed all double excitations greater than 0.036253 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.5527 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.1291 % Double Excitation Contribution : 2.8709 % ||T1||/||T2|| : 5.8165 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 2 2 | 27 | | 0.969984 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 8 2 2 4 | 33 26 | 858 | 0.036151 | | 4 2 2 2 | 1 3 1 1 | 16 43 | 1402 | 0.043894 | | 1 2 3 2 | 8 2 1 1 | 25 42 | 1378 | 0.067234 | | 1 2 3 2 | 5 2 2 2 | 30 45 | 1482 | 0.036151 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9746 Printed all single excitations greater than 0.197108 Printed all double excitations greater than 0.033888 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.397417 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.397521 10.817095 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.397521 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.397521 10.817094 Converged root to diff. 0.000000 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 1 -459.730734300490383 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.8171 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.7349 % Double Excitation Contribution : 3.2651 % ||T1||/||T2|| : 5.4431 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 2 | 26 | | 0.976736 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 7 2 2 4 | 32 26 | 857 | 0.037178 | | 3 2 1 2 | 2 1 2 1 | 5 41 | 1325 | -0.053522 | | 3 2 1 2 | 1 1 5 1 | 13 41 | 1333 | 0.037875 | | 3 2 1 2 | 3 1 5 1 | 15 41 | 1335 | 0.045053 | | 1 2 3 2 | 7 1 1 1 | 24 41 | 1344 | 0.049249 | | 1 2 3 2 | 5 1 2 1 | 30 41 | 1350 | 0.063846 | | 1 2 3 2 | 6 1 2 1 | 31 41 | 1351 | -0.036436 | | 1 2 3 2 | 4 2 2 2 | 29 45 | 1481 | 0.037178 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9854 Printed all single excitations greater than 0.196708 Printed all double excitations greater than 0.036139 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 4587 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= 0.809791 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3800948564 10.3429071750 2 0.5623133448 15.3013244719 3 0.8084814400 21.9998990914 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -459.748160360041027 @@ 3 2 -459.565941871680252 @@ 3 3 -459.319773776451996 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.3429 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0746 % Double Excitation Contribution (+/-): 0.1966 % / 0.7288 % ||T1||/||T2|| : 10.3469 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 2 | 26 | | 0.977142 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 1 1 5 1 | 13 41 | (-) 1333 | -0.021065 | | 3 2 1 2 | 3 1 5 1 | 15 41 | (-) 1335 | -0.022428 | | 1 2 3 2 | 7 1 1 1 | 24 41 | (-) 1344 | -0.024647 | | 1 2 3 2 | 5 1 2 1 | 30 41 | (-) 1350 | -0.032000 | | 3 1 2 2 | 2 6 2 2 | 10 29 | (+) 2202 | -0.020405 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9787 Printed all single excitations greater than 0.199072 Printed all double excitations greater than 0.019240 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.3013 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3492 % Double Excitation Contribution (+/-): 0.1002 % / 0.5506 % ||T1||/||T2|| : 12.3552 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 2 2 | 27 | | 0.970572 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 3 6 3 3 | 9 22 | (-) 702 | -0.016544 | | 1 1 3 1 | 8 2 2 4 | 33 26 | (-) 858 | 0.018833 | | 4 2 2 2 | 1 3 1 1 | 16 43 | (-) 1402 | -0.017415 | | 1 2 3 2 | 5 2 2 2 | 30 45 | (-) 1482 | 0.018833 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9712 Printed all single excitations greater than 0.199348 Printed all double excitations greater than 0.016135 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 21.9999 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9054 % Double Excitation Contribution (+/-): 0.1547 % / 0.9399 % ||T1||/||T2|| : 9.5056 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 3 2 | 28 | | 0.974240 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 1 1 5 1 | 13 41 | (-) 1333 | -0.026913 | | 3 2 1 2 | 2 1 5 1 | 14 41 | (-) 1334 | 0.024342 | | 1 2 3 2 | 2 1 1 2 | 19 44 | (-) 1438 | -0.033499 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9755 Printed all single excitations greater than 0.198902 Printed all double excitations greater than 0.020925 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= 0.808481 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.380095 10.342901 2 0.562314 15.301341 3 0.808482 21.999902 Converged root to diff. -0.000000 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 3 -459.319773656584516 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.3429 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0746 % Double Excitation Contribution (+/-): 0.1966 % / 0.7288 % ||T1||/||T2|| : 10.3469 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 2 | 26 | | 0.977142 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 1 1 5 1 | 13 41 | (-) 1333 | -0.021065 | | 3 2 1 2 | 3 1 5 1 | 15 41 | (-) 1335 | -0.022428 | | 1 2 3 2 | 7 1 1 1 | 24 41 | (-) 1344 | -0.024647 | | 1 2 3 2 | 5 1 2 1 | 30 41 | (-) 1350 | -0.032000 | | 3 1 2 2 | 2 6 2 2 | 10 29 | (+) 2202 | -0.020405 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9787 Printed all single excitations greater than 0.199072 Printed all double excitations greater than 0.019240 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.3013 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3492 % Double Excitation Contribution (+/-): 0.1002 % / 0.5506 % ||T1||/||T2|| : 12.3552 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 2 2 | 27 | | 0.970573 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 3 6 3 3 | 9 22 | (-) 702 | -0.016544 | | 1 1 3 1 | 8 2 2 4 | 33 26 | (-) 858 | 0.018833 | | 4 2 2 2 | 1 3 1 1 | 16 43 | (-) 1402 | -0.017415 | | 1 2 3 2 | 5 2 2 2 | 30 45 | (-) 1482 | 0.018833 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9712 Printed all single excitations greater than 0.199348 Printed all double excitations greater than 0.016135 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 21.9999 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9054 % Double Excitation Contribution (+/-): 0.1547 % / 0.9399 % ||T1||/||T2|| : 9.5056 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 3 2 | 28 | | 0.974240 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 1 1 5 1 | 13 41 | (-) 1333 | -0.026913 | | 3 2 1 2 | 2 1 5 1 | 14 41 | (-) 1334 | 0.024342 | | 1 2 3 2 | 2 1 1 2 | 19 44 | (-) 1438 | -0.033499 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9755 Printed all single excitations greater than 0.198902 Printed all double excitations greater than 0.020925 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= 0.562314 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.380212 10.346093 2 0.562493 15.306206 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= 0.562493 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.380212 10.346093 2 0.562493 15.306204 Converged root to diff. 0.000000 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -459.565762535296813 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.3461 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0822 % Double Excitation Contribution (+/-): 0.1950 % / 0.7228 % ||T1||/||T2|| : 10.3904 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 2 | 26 | | 0.977206 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 1 1 5 1 | 13 41 | (-) 1333 | -0.020771 | | 3 2 1 2 | 3 1 5 1 | 15 41 | (-) 1335 | -0.022315 | | 1 2 3 2 | 7 1 1 1 | 24 41 | (-) 1344 | -0.024494 | | 1 2 3 2 | 5 1 2 1 | 30 41 | (-) 1350 | -0.031845 | | 3 1 2 2 | 2 6 2 2 | 10 29 | (+) 2202 | -0.020257 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9787 Printed all single excitations greater than 0.199080 Printed all double excitations greater than 0.019160 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.3062 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3530 % Double Excitation Contribution (+/-): 0.0995 % / 0.5475 % ||T1||/||T2|| : 12.3916 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 2 2 | 27 | | 0.970596 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 3 6 3 3 | 9 22 | (-) 702 | -0.016523 | | 1 1 3 1 | 8 2 2 4 | 33 26 | (-) 858 | 0.018813 | | 4 2 2 2 | 1 3 1 1 | 16 43 | (-) 1402 | -0.017367 | | 1 2 3 2 | 5 2 2 2 | 30 45 | (-) 1482 | 0.018813 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9713 Printed all single excitations greater than 0.199352 Printed all double excitations greater than 0.016088 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.380212 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.380291 10.348258 Converged root to diff. -0.000080 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 1 -459.747963722944007 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.3483 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0871 % Double Excitation Contribution (+/-): 0.1939 % / 0.7190 % ||T1||/||T2|| : 10.4183 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 2 | 26 | | 0.977244 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 1 1 5 1 | 13 41 | (-) 1333 | -0.020583 | | 3 2 1 2 | 3 1 5 1 | 15 41 | (-) 1335 | -0.022244 | | 1 2 3 2 | 7 1 1 1 | 24 41 | (-) 1344 | -0.024399 | | 1 2 3 2 | 5 1 2 1 | 30 41 | (-) 1350 | -0.031745 | | 3 1 2 2 | 2 6 2 2 | 10 29 | (+) 2202 | -0.020166 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9787 Printed all single excitations greater than 0.199085 Printed all double excitations greater than 0.019109 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1990 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= 0.918372 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.8444493294 22.9786351495 2 0.8459389621 23.0191701170 3 0.9163090278 24.9340370108 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -459.283805887038682 @@ 4 2 -459.282316254347904 @@ 4 3 -459.211946188679235 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 22.9786 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9391 % Double Excitation Contribution : 3.0609 % ||T1||/||T2|| : 5.6276 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 2 | 15 | | 0.693426 | | 3 2 | 1 2 | 9 | | -0.693426 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 5 4 | 14 10 | 311 | 0.023482 | | 3 2 1 1 | 1 2 5 4 | 13 11 | 343 | -0.013261 | | 3 2 1 1 | 2 1 4 5 | 11 13 | 407 | 0.013261 | | 3 2 1 1 | 2 1 5 5 | 14 13 | 410 | 0.018807 | | 3 2 1 1 | 3 1 5 5 | 15 13 | 411 | 0.008575 | | 3 2 1 1 | 1 2 4 5 | 10 14 | 439 | -0.023482 | | 3 2 1 1 | 1 2 5 5 | 13 14 | 442 | -0.018807 | | 3 2 1 1 | 1 3 5 5 | 13 15 | 475 | -0.008575 | | 1 2 3 1 | 8 1 1 4 | 25 10 | 322 | -0.016331 | | 1 2 3 1 | 2 1 2 4 | 27 10 | 324 | 0.033505 | | 1 2 3 1 | 8 1 2 4 | 33 10 | 330 | -0.033505 | | 1 2 3 1 | 8 1 1 5 | 25 13 | 421 | -0.008448 | | 1 2 3 1 | 2 1 2 5 | 27 13 | 423 | 0.019559 | | 1 2 3 1 | 8 1 2 5 | 33 13 | 429 | -0.019559 | | 1 2 3 1 | 7 2 1 5 | 24 14 | 453 | 0.016754 | | 1 2 3 1 | 1 2 2 5 | 26 14 | 455 | -0.012213 | | 1 2 3 1 | 3 2 2 5 | 28 14 | 457 | 0.012347 | | 3 1 1 2 | 1 2 4 1 | 10 17 | 538 | 0.033505 | | 3 1 1 2 | 1 2 5 1 | 13 17 | 541 | 0.019559 | | 3 1 1 2 | 2 3 5 2 | 14 26 | 839 | -0.016754 | | 3 1 1 2 | 1 4 4 2 | 10 27 | 868 | 0.016331 | | 3 1 1 2 | 1 4 5 2 | 13 27 | 871 | 0.008448 | | 3 1 1 2 | 2 5 5 2 | 14 28 | 905 | 0.012213 | | 3 1 1 2 | 1 6 4 2 | 10 29 | 934 | 0.033505 | | 3 1 1 2 | 1 6 5 2 | 13 29 | 937 | 0.019559 | | 3 1 1 2 | 2 7 5 2 | 14 30 | 971 | -0.012347 | | 1 1 3 2 | 7 2 1 1 | 24 17 | 552 | -0.034279 | | 1 1 3 2 | 8 2 1 1 | 25 17 | 553 | 0.016857 | | 1 1 3 2 | 1 2 2 1 | 26 17 | 554 | 0.013017 | | 1 1 3 2 | 3 2 2 1 | 28 17 | 556 | -0.027466 | | 1 1 3 2 | 4 2 2 1 | 29 17 | 557 | 0.008584 | | 1 1 3 2 | 8 3 1 2 | 25 26 | 850 | 0.019039 | | 1 1 3 2 | 2 3 2 2 | 27 26 | 852 | -0.034279 | | 1 1 3 2 | 8 3 2 2 | 33 26 | 858 | 0.034279 | | 1 1 3 2 | 7 4 1 2 | 24 27 | 882 | -0.019039 | | 1 1 3 2 | 2 4 2 2 | 27 27 | 885 | 0.016857 | | 1 1 3 2 | 3 4 2 2 | 28 27 | 886 | -0.009011 | | 1 1 3 2 | 8 4 2 2 | 33 27 | 891 | -0.016857 | | 1 1 3 2 | 2 5 2 2 | 27 28 | 918 | 0.013017 | | 1 1 3 2 | 8 5 2 2 | 33 28 | 924 | -0.013017 | | 1 1 3 2 | 7 6 1 2 | 24 29 | 948 | -0.034279 | | 1 1 3 2 | 8 6 1 2 | 25 29 | 949 | 0.016857 | | 1 1 3 2 | 1 6 2 2 | 26 29 | 950 | 0.013017 | | 1 1 3 2 | 3 6 2 2 | 28 29 | 952 | -0.027466 | | 1 1 3 2 | 4 6 2 2 | 29 29 | 953 | 0.008584 | | 1 1 3 2 | 8 7 1 2 | 25 30 | 982 | 0.009011 | | 1 1 3 2 | 2 7 2 2 | 27 30 | 984 | -0.027466 | | 1 1 3 2 | 8 7 2 2 | 33 30 | 990 | 0.027466 | | 1 1 3 2 | 2 8 2 2 | 27 31 | 1017 | 0.008584 | | 1 1 3 2 | 8 8 2 2 | 33 31 | 1023 | -0.008584 | | 4 1 1 1 | 1 5 2 2 | 2 13 | 1295 | -0.024677 | | 4 1 1 1 | 1 8 3 2 | 3 16 | 1347 | -0.017531 | | 4 1 1 1 | 1 3 2 4 | 2 27 | 1533 | 0.024677 | | 4 1 1 1 | 1 4 1 4 | 1 28 | 1549 | -0.022208 | | 4 1 1 1 | 1 4 2 4 | 2 28 | 1550 | 0.009917 | | 4 1 1 1 | 1 7 3 4 | 3 31 | 1602 | 0.015186 | | 4 1 1 1 | 1 2 3 5 | 3 34 | 1653 | 0.007169 | | 3 1 2 1 | 1 3 2 4 | 9 27 | 1540 | -0.013460 | | 3 1 2 1 | 2 3 2 4 | 10 27 | 1541 | 0.017531 | | 3 1 2 1 | 2 4 1 4 | 7 28 | 1555 | -0.022208 | | 3 1 2 1 | 3 6 1 4 | 8 30 | 1590 | 0.007140 | | 3 1 2 1 | 1 6 2 4 | 9 30 | 1591 | 0.007736 | | 3 1 2 1 | 2 6 2 4 | 10 30 | 1592 | -0.007472 | | 3 1 2 1 | 1 7 2 4 | 9 31 | 1608 | 0.015186 | | 2 1 3 1 | 2 4 1 2 | 13 12 | 1289 | 0.024677 | | 2 1 3 1 | 3 7 1 2 | 14 15 | 1341 | 0.017531 | | 2 1 3 1 | 2 2 2 4 | 16 26 | 1530 | 0.007015 | | 4 2 1 2 | 1 2 5 2 | 5 45 | 1842 | -0.007015 | | 3 2 2 2 | 3 2 1 2 | 8 45 | 1845 | 0.024677 | | 3 2 2 2 | 2 3 1 2 | 7 46 | 1861 | 0.022208 | | 2 2 3 2 | 1 2 2 2 | 15 45 | 1852 | 0.013460 | | 2 2 3 2 | 2 2 2 2 | 16 45 | 1853 | 0.017531 | | 2 2 3 2 | 2 3 1 2 | 13 46 | 1867 | 0.022208 | | 2 2 3 2 | 3 3 1 2 | 14 46 | 1868 | -0.009917 | | 3 3 2 3 | 1 3 2 1 | 9 49 | 1914 | -0.015186 | | 2 3 3 3 | 3 2 1 1 | 14 48 | 1902 | -0.007140 | | 2 3 3 3 | 1 2 2 1 | 15 48 | 1903 | -0.007736 | | 2 3 3 3 | 2 2 2 1 | 16 48 | 1904 | 0.007472 | | 2 3 3 3 | 1 3 2 1 | 15 49 | 1920 | -0.015186 | | 2 3 3 3 | 1 3 2 2 | 15 52 | 1971 | -0.007169 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9951 Printed all single excitations greater than 0.196915 Printed all double excitations greater than 0.006998 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 23.0192 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.3966 % Double Excitation Contribution : 3.6034 % ||T1||/||T2|| : 5.1722 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 2 | 15 | | 0.692817 | | 3 2 | 1 2 | 9 | | 0.692817 | +-----------------------------------------------------------------------------+ | 1 1 3 2 | 8 3 1 2 | 25 26 | 850 | 0.058795 | | 1 1 3 2 | 7 4 1 2 | 24 27 | 882 | 0.058795 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9833 Printed all single excitations greater than 0.196364 Printed all double excitations greater than 0.037965 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 24.9340 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.3590 % Double Excitation Contribution : 2.6410 % ||T1||/||T2|| : 6.0716 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 2 2 | 16 | | 0.695062 | | 3 2 | 2 2 | 10 | | -0.695062 | +-----------------------------------------------------------------------------+ | 1 2 3 1 | 2 2 2 4 | 27 11 | 357 | 0.035928 | | 1 2 3 1 | 8 2 2 4 | 33 11 | 363 | -0.035928 | | 3 1 1 2 | 2 2 4 1 | 11 17 | 539 | 0.035928 | | 3 1 1 2 | 2 6 4 2 | 11 29 | 935 | 0.035928 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9856 Printed all single excitations greater than 0.197341 Printed all double excitations greater than 0.032502 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= 0.916309 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.844451 22.978677 2 0.845941 23.019226 3 0.916311 24.934083 Converged root to diff. -0.000002 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -459.211944486279037 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 22.9787 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9391 % Double Excitation Contribution : 3.0609 % ||T1||/||T2|| : 5.6276 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 2 | 15 | | 0.693426 | | 3 2 | 1 2 | 9 | | -0.693426 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 5 4 | 14 10 | 311 | 0.023482 | | 3 2 1 1 | 1 2 5 4 | 13 11 | 343 | -0.013261 | | 3 2 1 1 | 2 1 4 5 | 11 13 | 407 | 0.013261 | | 3 2 1 1 | 2 1 5 5 | 14 13 | 410 | 0.018807 | | 3 2 1 1 | 3 1 5 5 | 15 13 | 411 | 0.008575 | | 3 2 1 1 | 1 2 4 5 | 10 14 | 439 | -0.023482 | | 3 2 1 1 | 1 2 5 5 | 13 14 | 442 | -0.018807 | | 3 2 1 1 | 1 3 5 5 | 13 15 | 475 | -0.008575 | | 1 2 3 1 | 8 1 1 4 | 25 10 | 322 | -0.016331 | | 1 2 3 1 | 2 1 2 4 | 27 10 | 324 | 0.033505 | | 1 2 3 1 | 8 1 2 4 | 33 10 | 330 | -0.033505 | | 1 2 3 1 | 8 1 1 5 | 25 13 | 421 | -0.008448 | | 1 2 3 1 | 2 1 2 5 | 27 13 | 423 | 0.019559 | | 1 2 3 1 | 8 1 2 5 | 33 13 | 429 | -0.019559 | | 1 2 3 1 | 7 2 1 5 | 24 14 | 453 | 0.016754 | | 1 2 3 1 | 1 2 2 5 | 26 14 | 455 | -0.012213 | | 1 2 3 1 | 3 2 2 5 | 28 14 | 457 | 0.012347 | | 3 1 1 2 | 1 2 4 1 | 10 17 | 538 | 0.033505 | | 3 1 1 2 | 1 2 5 1 | 13 17 | 541 | 0.019559 | | 3 1 1 2 | 2 3 5 2 | 14 26 | 839 | -0.016754 | | 3 1 1 2 | 1 4 4 2 | 10 27 | 868 | 0.016331 | | 3 1 1 2 | 1 4 5 2 | 13 27 | 871 | 0.008448 | | 3 1 1 2 | 2 5 5 2 | 14 28 | 905 | 0.012213 | | 3 1 1 2 | 1 6 4 2 | 10 29 | 934 | 0.033505 | | 3 1 1 2 | 1 6 5 2 | 13 29 | 937 | 0.019559 | | 3 1 1 2 | 2 7 5 2 | 14 30 | 971 | -0.012347 | | 1 1 3 2 | 7 2 1 1 | 24 17 | 552 | -0.034279 | | 1 1 3 2 | 8 2 1 1 | 25 17 | 553 | 0.016857 | | 1 1 3 2 | 1 2 2 1 | 26 17 | 554 | 0.013017 | | 1 1 3 2 | 3 2 2 1 | 28 17 | 556 | -0.027466 | | 1 1 3 2 | 4 2 2 1 | 29 17 | 557 | 0.008584 | | 1 1 3 2 | 8 3 1 2 | 25 26 | 850 | 0.019039 | | 1 1 3 2 | 2 3 2 2 | 27 26 | 852 | -0.034279 | | 1 1 3 2 | 8 3 2 2 | 33 26 | 858 | 0.034279 | | 1 1 3 2 | 7 4 1 2 | 24 27 | 882 | -0.019039 | | 1 1 3 2 | 2 4 2 2 | 27 27 | 885 | 0.016857 | | 1 1 3 2 | 3 4 2 2 | 28 27 | 886 | -0.009011 | | 1 1 3 2 | 8 4 2 2 | 33 27 | 891 | -0.016857 | | 1 1 3 2 | 2 5 2 2 | 27 28 | 918 | 0.013017 | | 1 1 3 2 | 8 5 2 2 | 33 28 | 924 | -0.013017 | | 1 1 3 2 | 7 6 1 2 | 24 29 | 948 | -0.034279 | | 1 1 3 2 | 8 6 1 2 | 25 29 | 949 | 0.016857 | | 1 1 3 2 | 1 6 2 2 | 26 29 | 950 | 0.013017 | | 1 1 3 2 | 3 6 2 2 | 28 29 | 952 | -0.027466 | | 1 1 3 2 | 4 6 2 2 | 29 29 | 953 | 0.008584 | | 1 1 3 2 | 8 7 1 2 | 25 30 | 982 | 0.009011 | | 1 1 3 2 | 2 7 2 2 | 27 30 | 984 | -0.027466 | | 1 1 3 2 | 8 7 2 2 | 33 30 | 990 | 0.027466 | | 1 1 3 2 | 2 8 2 2 | 27 31 | 1017 | 0.008584 | | 1 1 3 2 | 8 8 2 2 | 33 31 | 1023 | -0.008584 | | 4 1 1 1 | 1 5 2 2 | 2 13 | 1295 | -0.024677 | | 4 1 1 1 | 1 8 3 2 | 3 16 | 1347 | -0.017531 | | 4 1 1 1 | 1 3 2 4 | 2 27 | 1533 | 0.024677 | | 4 1 1 1 | 1 4 1 4 | 1 28 | 1549 | -0.022208 | | 4 1 1 1 | 1 4 2 4 | 2 28 | 1550 | 0.009916 | | 4 1 1 1 | 1 7 3 4 | 3 31 | 1602 | 0.015186 | | 4 1 1 1 | 1 2 3 5 | 3 34 | 1653 | 0.007169 | | 3 1 2 1 | 1 3 2 4 | 9 27 | 1540 | -0.013460 | | 3 1 2 1 | 2 3 2 4 | 10 27 | 1541 | 0.017531 | | 3 1 2 1 | 2 4 1 4 | 7 28 | 1555 | -0.022208 | | 3 1 2 1 | 3 6 1 4 | 8 30 | 1590 | 0.007140 | | 3 1 2 1 | 1 6 2 4 | 9 30 | 1591 | 0.007736 | | 3 1 2 1 | 2 6 2 4 | 10 30 | 1592 | -0.007472 | | 3 1 2 1 | 1 7 2 4 | 9 31 | 1608 | 0.015186 | | 2 1 3 1 | 2 4 1 2 | 13 12 | 1289 | 0.024677 | | 2 1 3 1 | 3 7 1 2 | 14 15 | 1341 | 0.017531 | | 2 1 3 1 | 2 2 2 4 | 16 26 | 1530 | 0.007015 | | 4 2 1 2 | 1 2 5 2 | 5 45 | 1842 | -0.007015 | | 3 2 2 2 | 3 2 1 2 | 8 45 | 1845 | 0.024677 | | 3 2 2 2 | 2 3 1 2 | 7 46 | 1861 | 0.022208 | | 2 2 3 2 | 1 2 2 2 | 15 45 | 1852 | 0.013460 | | 2 2 3 2 | 2 2 2 2 | 16 45 | 1853 | 0.017531 | | 2 2 3 2 | 2 3 1 2 | 13 46 | 1867 | 0.022208 | | 2 2 3 2 | 3 3 1 2 | 14 46 | 1868 | -0.009916 | | 3 3 2 3 | 1 3 2 1 | 9 49 | 1914 | -0.015186 | | 2 3 3 3 | 3 2 1 1 | 14 48 | 1902 | -0.007140 | | 2 3 3 3 | 1 2 2 1 | 15 48 | 1903 | -0.007736 | | 2 3 3 3 | 2 2 2 1 | 16 48 | 1904 | 0.007472 | | 2 3 3 3 | 1 3 2 1 | 15 49 | 1920 | -0.015186 | | 2 3 3 3 | 1 3 2 2 | 15 52 | 1971 | -0.007169 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9951 Printed all single excitations greater than 0.196915 Printed all double excitations greater than 0.006998 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 23.0192 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.3966 % Double Excitation Contribution : 3.6034 % ||T1||/||T2|| : 5.1722 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 2 | 15 | | 0.692817 | | 3 2 | 1 2 | 9 | | 0.692817 | +-----------------------------------------------------------------------------+ | 1 1 3 2 | 8 3 1 2 | 25 26 | 850 | 0.058795 | | 1 1 3 2 | 7 4 1 2 | 24 27 | 882 | 0.058795 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9833 Printed all single excitations greater than 0.196364 Printed all double excitations greater than 0.037965 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 24.9341 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.3590 % Double Excitation Contribution : 2.6410 % ||T1||/||T2|| : 6.0716 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 2 2 | 16 | | 0.695062 | | 3 2 | 2 2 | 10 | | -0.695062 | +-----------------------------------------------------------------------------+ | 1 2 3 1 | 2 2 2 4 | 27 11 | 357 | 0.035928 | | 1 2 3 1 | 8 2 2 4 | 33 11 | 363 | -0.035928 | | 3 1 1 2 | 2 2 4 1 | 11 17 | 539 | 0.035928 | | 3 1 1 2 | 2 6 4 2 | 11 29 | 935 | 0.035928 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9856 Printed all single excitations greater than 0.197341 Printed all double excitations greater than 0.032502 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= 0.845941 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.844507 22.980194 2 0.846014 23.021204 Converged root to diff. -0.000073 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -459.282241496190863 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 22.9802 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9432 % Double Excitation Contribution : 3.0568 % ||T1||/||T2|| : 5.6315 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 2 | 15 | | 0.693442 | | 3 2 | 1 2 | 9 | | -0.693442 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 5 4 | 14 10 | 311 | 0.023468 | | 3 2 1 1 | 1 2 5 4 | 13 11 | 343 | -0.013247 | | 3 2 1 1 | 2 1 4 5 | 11 13 | 407 | 0.013247 | | 3 2 1 1 | 2 1 5 5 | 14 13 | 410 | 0.018797 | | 3 2 1 1 | 3 1 5 5 | 15 13 | 411 | 0.008576 | | 3 2 1 1 | 1 2 4 5 | 10 14 | 439 | -0.023468 | | 3 2 1 1 | 1 2 5 5 | 13 14 | 442 | -0.018797 | | 3 2 1 1 | 1 3 5 5 | 13 15 | 475 | -0.008576 | | 1 2 3 1 | 8 1 1 4 | 25 10 | 322 | -0.016317 | | 1 2 3 1 | 2 1 2 4 | 27 10 | 324 | 0.033489 | | 1 2 3 1 | 8 1 2 4 | 33 10 | 330 | -0.033489 | | 1 2 3 1 | 8 1 1 5 | 25 13 | 421 | -0.008440 | | 1 2 3 1 | 2 1 2 5 | 27 13 | 423 | 0.019549 | | 1 2 3 1 | 8 1 2 5 | 33 13 | 429 | -0.019549 | | 1 2 3 1 | 7 2 1 5 | 24 14 | 453 | 0.016740 | | 1 2 3 1 | 1 2 2 5 | 26 14 | 455 | -0.012204 | | 1 2 3 1 | 3 2 2 5 | 28 14 | 457 | 0.012342 | | 3 1 1 2 | 1 2 4 1 | 10 17 | 538 | 0.033489 | | 3 1 1 2 | 1 2 5 1 | 13 17 | 541 | 0.019549 | | 3 1 1 2 | 2 3 5 2 | 14 26 | 839 | -0.016740 | | 3 1 1 2 | 1 4 4 2 | 10 27 | 868 | 0.016317 | | 3 1 1 2 | 1 4 5 2 | 13 27 | 871 | 0.008440 | | 3 1 1 2 | 2 5 5 2 | 14 28 | 905 | 0.012204 | | 3 1 1 2 | 1 6 4 2 | 10 29 | 934 | 0.033489 | | 3 1 1 2 | 1 6 5 2 | 13 29 | 937 | 0.019549 | | 3 1 1 2 | 2 7 5 2 | 14 30 | 971 | -0.012342 | | 1 1 3 2 | 7 2 1 1 | 24 17 | 552 | -0.034252 | | 1 1 3 2 | 8 2 1 1 | 25 17 | 553 | 0.016841 | | 1 1 3 2 | 1 2 2 1 | 26 17 | 554 | 0.013014 | | 1 1 3 2 | 3 2 2 1 | 28 17 | 556 | -0.027457 | | 1 1 3 2 | 4 2 2 1 | 29 17 | 557 | 0.008585 | | 1 1 3 2 | 8 3 1 2 | 25 26 | 850 | 0.018974 | | 1 1 3 2 | 2 3 2 2 | 27 26 | 852 | -0.034252 | | 1 1 3 2 | 8 3 2 2 | 33 26 | 858 | 0.034252 | | 1 1 3 2 | 7 4 1 2 | 24 27 | 882 | -0.018974 | | 1 1 3 2 | 2 4 2 2 | 27 27 | 885 | 0.016841 | | 1 1 3 2 | 3 4 2 2 | 28 27 | 886 | -0.009004 | | 1 1 3 2 | 8 4 2 2 | 33 27 | 891 | -0.016841 | | 1 1 3 2 | 2 5 2 2 | 27 28 | 918 | 0.013014 | | 1 1 3 2 | 8 5 2 2 | 33 28 | 924 | -0.013014 | | 1 1 3 2 | 7 6 1 2 | 24 29 | 948 | -0.034252 | | 1 1 3 2 | 8 6 1 2 | 25 29 | 949 | 0.016841 | | 1 1 3 2 | 1 6 2 2 | 26 29 | 950 | 0.013014 | | 1 1 3 2 | 3 6 2 2 | 28 29 | 952 | -0.027457 | | 1 1 3 2 | 4 6 2 2 | 29 29 | 953 | 0.008585 | | 1 1 3 2 | 8 7 1 2 | 25 30 | 982 | 0.009004 | | 1 1 3 2 | 2 7 2 2 | 27 30 | 984 | -0.027457 | | 1 1 3 2 | 8 7 2 2 | 33 30 | 990 | 0.027457 | | 1 1 3 2 | 2 8 2 2 | 27 31 | 1017 | 0.008585 | | 1 1 3 2 | 8 8 2 2 | 33 31 | 1023 | -0.008585 | | 4 1 1 1 | 1 5 2 2 | 2 13 | 1295 | -0.024661 | | 4 1 1 1 | 1 8 3 2 | 3 16 | 1347 | -0.017520 | | 4 1 1 1 | 1 3 2 4 | 2 27 | 1533 | 0.024661 | | 4 1 1 1 | 1 4 1 4 | 1 28 | 1549 | -0.022196 | | 4 1 1 1 | 1 4 2 4 | 2 28 | 1550 | 0.009912 | | 4 1 1 1 | 1 7 3 4 | 3 31 | 1602 | 0.015175 | | 4 1 1 1 | 1 2 3 5 | 3 34 | 1653 | 0.007165 | | 3 1 2 1 | 1 3 2 4 | 9 27 | 1540 | -0.013450 | | 3 1 2 1 | 2 3 2 4 | 10 27 | 1541 | 0.017520 | | 3 1 2 1 | 2 4 1 4 | 7 28 | 1555 | -0.022196 | | 3 1 2 1 | 3 6 1 4 | 8 30 | 1590 | 0.007133 | | 3 1 2 1 | 1 6 2 4 | 9 30 | 1591 | 0.007727 | | 3 1 2 1 | 2 6 2 4 | 10 30 | 1592 | -0.007466 | | 3 1 2 1 | 1 7 2 4 | 9 31 | 1608 | 0.015175 | | 2 1 3 1 | 2 4 1 2 | 13 12 | 1289 | 0.024661 | | 2 1 3 1 | 3 7 1 2 | 14 15 | 1341 | 0.017520 | | 2 1 3 1 | 2 2 2 4 | 16 26 | 1530 | 0.006998 | | 4 2 1 2 | 1 2 5 2 | 5 45 | 1842 | -0.006998 | | 3 2 2 2 | 3 2 1 2 | 8 45 | 1845 | 0.024661 | | 3 2 2 2 | 2 3 1 2 | 7 46 | 1861 | 0.022196 | | 2 2 3 2 | 1 2 2 2 | 15 45 | 1852 | 0.013450 | | 2 2 3 2 | 2 2 2 2 | 16 45 | 1853 | 0.017520 | | 2 2 3 2 | 2 3 1 2 | 13 46 | 1867 | 0.022196 | | 2 2 3 2 | 3 3 1 2 | 14 46 | 1868 | -0.009912 | | 3 3 2 3 | 1 3 2 1 | 9 49 | 1914 | -0.015175 | | 2 3 3 3 | 3 2 1 1 | 14 48 | 1902 | -0.007133 | | 2 3 3 3 | 1 2 2 1 | 15 48 | 1903 | -0.007727 | | 2 3 3 3 | 2 2 2 1 | 16 48 | 1904 | 0.007466 | | 2 3 3 3 | 1 3 2 1 | 15 49 | 1920 | -0.015175 | | 2 3 3 3 | 1 3 2 2 | 15 52 | 1971 | -0.007165 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9951 Printed all single excitations greater than 0.196919 Printed all double excitations greater than 0.006993 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 23.0212 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.4241 % Double Excitation Contribution : 3.5759 % ||T1||/||T2|| : 5.1928 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 2 | 15 | | 0.692917 | | 3 2 | 1 2 | 9 | | 0.692917 | +-----------------------------------------------------------------------------+ | 1 1 3 2 | 8 3 1 2 | 25 26 | 850 | 0.058076 | | 1 1 3 2 | 7 4 1 2 | 24 27 | 882 | 0.058076 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9834 Printed all single excitations greater than 0.196392 Printed all double excitations greater than 0.037820 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.844507 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.844508 22.980222 Converged root to diff. -0.000001 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -459.283747582715819 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 22.9802 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9432 % Double Excitation Contribution : 3.0568 % ||T1||/||T2|| : 5.6315 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 2 | 15 | | 0.693442 | | 3 2 | 1 2 | 9 | | -0.693442 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 5 4 | 14 10 | 311 | 0.023468 | | 3 2 1 1 | 1 2 5 4 | 13 11 | 343 | -0.013247 | | 3 2 1 1 | 2 1 4 5 | 11 13 | 407 | 0.013247 | | 3 2 1 1 | 2 1 5 5 | 14 13 | 410 | 0.018797 | | 3 2 1 1 | 3 1 5 5 | 15 13 | 411 | 0.008576 | | 3 2 1 1 | 1 2 4 5 | 10 14 | 439 | -0.023468 | | 3 2 1 1 | 1 2 5 5 | 13 14 | 442 | -0.018797 | | 3 2 1 1 | 1 3 5 5 | 13 15 | 475 | -0.008576 | | 1 2 3 1 | 8 1 1 4 | 25 10 | 322 | -0.016317 | | 1 2 3 1 | 2 1 2 4 | 27 10 | 324 | 0.033489 | | 1 2 3 1 | 8 1 2 4 | 33 10 | 330 | -0.033489 | | 1 2 3 1 | 8 1 1 5 | 25 13 | 421 | -0.008440 | | 1 2 3 1 | 2 1 2 5 | 27 13 | 423 | 0.019549 | | 1 2 3 1 | 8 1 2 5 | 33 13 | 429 | -0.019549 | | 1 2 3 1 | 7 2 1 5 | 24 14 | 453 | 0.016740 | | 1 2 3 1 | 1 2 2 5 | 26 14 | 455 | -0.012204 | | 1 2 3 1 | 3 2 2 5 | 28 14 | 457 | 0.012342 | | 3 1 1 2 | 1 2 4 1 | 10 17 | 538 | 0.033489 | | 3 1 1 2 | 1 2 5 1 | 13 17 | 541 | 0.019549 | | 3 1 1 2 | 2 3 5 2 | 14 26 | 839 | -0.016740 | | 3 1 1 2 | 1 4 4 2 | 10 27 | 868 | 0.016317 | | 3 1 1 2 | 1 4 5 2 | 13 27 | 871 | 0.008440 | | 3 1 1 2 | 2 5 5 2 | 14 28 | 905 | 0.012204 | | 3 1 1 2 | 1 6 4 2 | 10 29 | 934 | 0.033489 | | 3 1 1 2 | 1 6 5 2 | 13 29 | 937 | 0.019549 | | 3 1 1 2 | 2 7 5 2 | 14 30 | 971 | -0.012342 | | 1 1 3 2 | 7 2 1 1 | 24 17 | 552 | -0.034252 | | 1 1 3 2 | 8 2 1 1 | 25 17 | 553 | 0.016841 | | 1 1 3 2 | 1 2 2 1 | 26 17 | 554 | 0.013014 | | 1 1 3 2 | 3 2 2 1 | 28 17 | 556 | -0.027457 | | 1 1 3 2 | 4 2 2 1 | 29 17 | 557 | 0.008585 | | 1 1 3 2 | 8 3 1 2 | 25 26 | 850 | 0.018974 | | 1 1 3 2 | 2 3 2 2 | 27 26 | 852 | -0.034252 | | 1 1 3 2 | 8 3 2 2 | 33 26 | 858 | 0.034252 | | 1 1 3 2 | 7 4 1 2 | 24 27 | 882 | -0.018974 | | 1 1 3 2 | 2 4 2 2 | 27 27 | 885 | 0.016841 | | 1 1 3 2 | 3 4 2 2 | 28 27 | 886 | -0.009004 | | 1 1 3 2 | 8 4 2 2 | 33 27 | 891 | -0.016841 | | 1 1 3 2 | 2 5 2 2 | 27 28 | 918 | 0.013014 | | 1 1 3 2 | 8 5 2 2 | 33 28 | 924 | -0.013014 | | 1 1 3 2 | 7 6 1 2 | 24 29 | 948 | -0.034252 | | 1 1 3 2 | 8 6 1 2 | 25 29 | 949 | 0.016841 | | 1 1 3 2 | 1 6 2 2 | 26 29 | 950 | 0.013014 | | 1 1 3 2 | 3 6 2 2 | 28 29 | 952 | -0.027457 | | 1 1 3 2 | 4 6 2 2 | 29 29 | 953 | 0.008585 | | 1 1 3 2 | 8 7 1 2 | 25 30 | 982 | 0.009004 | | 1 1 3 2 | 2 7 2 2 | 27 30 | 984 | -0.027457 | | 1 1 3 2 | 8 7 2 2 | 33 30 | 990 | 0.027457 | | 1 1 3 2 | 2 8 2 2 | 27 31 | 1017 | 0.008585 | | 1 1 3 2 | 8 8 2 2 | 33 31 | 1023 | -0.008585 | | 4 1 1 1 | 1 5 2 2 | 2 13 | 1295 | -0.024661 | | 4 1 1 1 | 1 8 3 2 | 3 16 | 1347 | -0.017520 | | 4 1 1 1 | 1 3 2 4 | 2 27 | 1533 | 0.024661 | | 4 1 1 1 | 1 4 1 4 | 1 28 | 1549 | -0.022196 | | 4 1 1 1 | 1 4 2 4 | 2 28 | 1550 | 0.009912 | | 4 1 1 1 | 1 7 3 4 | 3 31 | 1602 | 0.015175 | | 4 1 1 1 | 1 2 3 5 | 3 34 | 1653 | 0.007165 | | 3 1 2 1 | 1 3 2 4 | 9 27 | 1540 | -0.013450 | | 3 1 2 1 | 2 3 2 4 | 10 27 | 1541 | 0.017520 | | 3 1 2 1 | 2 4 1 4 | 7 28 | 1555 | -0.022196 | | 3 1 2 1 | 3 6 1 4 | 8 30 | 1590 | 0.007133 | | 3 1 2 1 | 1 6 2 4 | 9 30 | 1591 | 0.007727 | | 3 1 2 1 | 2 6 2 4 | 10 30 | 1592 | -0.007466 | | 3 1 2 1 | 1 7 2 4 | 9 31 | 1608 | 0.015175 | | 2 1 3 1 | 2 4 1 2 | 13 12 | 1289 | 0.024661 | | 2 1 3 1 | 3 7 1 2 | 14 15 | 1341 | 0.017520 | | 2 1 3 1 | 2 2 2 4 | 16 26 | 1530 | 0.006998 | | 4 2 1 2 | 1 2 5 2 | 5 45 | 1842 | -0.006998 | | 3 2 2 2 | 3 2 1 2 | 8 45 | 1845 | 0.024661 | | 3 2 2 2 | 2 3 1 2 | 7 46 | 1861 | 0.022196 | | 2 2 3 2 | 1 2 2 2 | 15 45 | 1852 | 0.013450 | | 2 2 3 2 | 2 2 2 2 | 16 45 | 1853 | 0.017520 | | 2 2 3 2 | 2 3 1 2 | 13 46 | 1867 | 0.022196 | | 2 2 3 2 | 3 3 1 2 | 14 46 | 1868 | -0.009912 | | 3 3 2 3 | 1 3 2 1 | 9 49 | 1914 | -0.015175 | | 2 3 3 3 | 3 2 1 1 | 14 48 | 1902 | -0.007133 | | 2 3 3 3 | 1 2 2 1 | 15 48 | 1903 | -0.007727 | | 2 3 3 3 | 2 2 2 1 | 16 48 | 1904 | 0.007466 | | 2 3 3 3 | 1 3 2 1 | 15 49 | 1920 | -0.015175 | | 2 3 3 3 | 1 3 2 2 | 15 52 | 1971 | -0.007165 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9951 Printed all single excitations greater than 0.196919 Printed all double excitations greater than 0.006993 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 3963 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= 0.880334 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.8096819943 22.0325678354 2 0.8454282782 23.0052737003 3 0.8784548349 23.9039720234 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -459.318573222165185 @@ 4 2 -459.282826938278731 @@ 4 3 -459.249800381594525 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 22.0326 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3102 % Double Excitation Contribution (+/-): 0.1009 % / 0.5889 % ||T1||/||T2|| : 11.9987 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 2 | 15 | | 0.701257 | | 3 2 | 1 2 | 9 | | 0.701257 | +-----------------------------------------------------------------------------+ | 1 1 3 2 | 2 3 2 2 | 27 26 | (-) 852 | 0.017959 | | 1 1 3 2 | 7 6 1 2 | 24 29 | (-) 948 | 0.017959 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9921 Printed all single excitations greater than 0.199309 Printed all double excitations greater than 0.016611 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 23.0053 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6928 % Double Excitation Contribution (+/-): 0.1521 % / 1.1551 % ||T1||/||T2|| : 8.6891 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 2 | 15 | | 0.700174 | | 3 2 | 1 2 | 9 | | -0.700174 | +-----------------------------------------------------------------------------+ | 1 1 3 2 | 7 3 1 2 | 24 26 | (-) 849 | 0.031796 | | 1 1 3 2 | 8 3 1 2 | 25 26 | (-) 850 | -0.040747 | | 1 1 3 2 | 7 4 1 2 | 24 27 | (-) 882 | -0.040747 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9924 Printed all single excitations greater than 0.198689 Printed all double excitations greater than 0.022866 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 23.9040 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4536 % Double Excitation Contribution (+/-): 0.0730 % / 0.4734 % ||T1||/||T2|| : 13.4911 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 2 2 | 16 | | 0.698933 | | 3 2 | 2 2 | 10 | | 0.698933 | +-----------------------------------------------------------------------------+ | 1 2 3 1 | 8 2 2 4 | 33 11 | (-) 363 | -0.018583 | | 3 1 1 2 | 2 2 4 1 | 11 17 | (-) 539 | 0.018583 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9888 Printed all single excitations greater than 0.199453 Printed all double excitations greater than 0.014784 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= 0.878455 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.809683 22.032597 2 0.845429 23.005299 3 0.878456 23.904005 Converged root to diff. -0.000001 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -459.249799176190379 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 22.0326 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3102 % Double Excitation Contribution (+/-): 0.1009 % / 0.5889 % ||T1||/||T2|| : 11.9987 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 2 | 15 | | 0.701257 | | 3 2 | 1 2 | 9 | | 0.701257 | +-----------------------------------------------------------------------------+ | 1 1 3 2 | 2 3 2 2 | 27 26 | (-) 852 | 0.017959 | | 1 1 3 2 | 7 6 1 2 | 24 29 | (-) 948 | 0.017959 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9921 Printed all single excitations greater than 0.199309 Printed all double excitations greater than 0.016611 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 23.0053 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6928 % Double Excitation Contribution (+/-): 0.1521 % / 1.1551 % ||T1||/||T2|| : 8.6891 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 2 | 15 | | 0.700174 | | 3 2 | 1 2 | 9 | | -0.700174 | +-----------------------------------------------------------------------------+ | 1 1 3 2 | 7 3 1 2 | 24 26 | (-) 849 | 0.031796 | | 1 1 3 2 | 8 3 1 2 | 25 26 | (-) 850 | -0.040747 | | 1 1 3 2 | 7 4 1 2 | 24 27 | (-) 882 | -0.040747 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9924 Printed all single excitations greater than 0.198689 Printed all double excitations greater than 0.022866 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 23.9040 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4536 % Double Excitation Contribution (+/-): 0.0730 % / 0.4734 % ||T1||/||T2|| : 13.4911 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 2 2 | 16 | | 0.698933 | | 3 2 | 2 2 | 10 | | 0.698933 | +-----------------------------------------------------------------------------+ | 1 2 3 1 | 8 2 2 4 | 33 11 | (-) 363 | -0.018583 | | 3 1 1 2 | 2 2 4 1 | 11 17 | (-) 539 | 0.018583 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9888 Printed all single excitations greater than 0.199453 Printed all double excitations greater than 0.014784 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= 0.845429 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.809702 22.033113 2 0.845469 23.006381 Converged root to diff. -0.000040 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -459.282786260461023 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 22.0331 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3102 % Double Excitation Contribution (+/-): 0.1009 % / 0.5889 % ||T1||/||T2|| : 11.9987 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 2 | 15 | | 0.701257 | | 3 2 | 1 2 | 9 | | 0.701257 | +-----------------------------------------------------------------------------+ | 1 1 3 2 | 2 3 2 2 | 27 26 | (-) 852 | 0.017959 | | 1 1 3 2 | 7 6 1 2 | 24 29 | (-) 948 | 0.017959 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9921 Printed all single excitations greater than 0.199309 Printed all double excitations greater than 0.016611 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 23.0064 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7059 % Double Excitation Contribution (+/-): 0.1518 % / 1.1423 % ||T1||/||T2|| : 8.7336 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 2 | 15 | | 0.700218 | | 3 2 | 1 2 | 9 | | -0.700218 | +-----------------------------------------------------------------------------+ | 1 1 3 2 | 7 3 1 2 | 24 26 | (-) 849 | 0.031014 | | 1 1 3 2 | 8 3 1 2 | 25 26 | (-) 850 | -0.040321 | | 1 1 3 2 | 7 4 1 2 | 24 27 | (-) 882 | -0.040321 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9924 Printed all single excitations greater than 0.198702 Printed all double excitations greater than 0.022751 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.809702 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.809741 22.034163 Converged root to diff. -0.000039 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -459.318514611496653 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 22.0342 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3112 % Double Excitation Contribution (+/-): 0.1008 % / 0.5881 % ||T1||/||T2|| : 12.0075 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 2 | 15 | | 0.701261 | | 3 2 | 1 2 | 9 | | 0.701261 | +-----------------------------------------------------------------------------+ | 1 1 3 2 | 2 3 2 2 | 27 26 | (-) 852 | 0.017935 | | 1 1 3 2 | 7 6 1 2 | 24 29 | (-) 948 | 0.017935 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9921 Printed all single excitations greater than 0.199310 Printed all double excitations greater than 0.016599 ******************************************************************************* ******************************************************************************* * * * * * SUMMARY OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* Total SCF energy: -459.9574667603 Total MP2 energy: -460.1114969319 Total CC2 energy: -460.1118586799 +=============================================================================+ | sym. | Exci. | CC2 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.5865525 | 15.96091 | 128733.397 | 97.28 | | ^1A1 | 2 | 0.8122445 | 22.10230 | 178267.070 | 97.89 | | ^1A1 | 3 | 0.8539705 | 23.23772 | 187424.850 | 98.72 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.5511105 | 14.99648 | 120954.764 | 99.27 | | ^3A1 | 2 | 0.7103635 | 19.32998 | 155906.776 | 99.52 | | ^3A1 | 3 | 0.7642405 | 20.79604 | 167731.405 | 99.77 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.4013256 | 10.92062 | 88080.784 | 97.88 | | ^1B1 | 2 | 0.6141681 | 16.71236 | 134794.322 | 98.37 | | ^1B1 | 3 | 0.8454342 | 23.00543 | 185551.354 | 97.93 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.3833171 | 10.43059 | 84128.375 | 99.35 | | ^3B1 | 2 | 0.5664728 | 15.41451 | 124326.398 | 99.59 | | ^3B1 | 3 | 0.8173710 | 22.24180 | 179392.207 | 99.47 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.4013256 | 10.92062 | 88080.784 | 97.88 | | ^1B2 | 2 | 0.6141681 | 16.71236 | 134794.322 | 98.37 | | ^1B2 | 3 | 0.8454342 | 23.00543 | 185551.354 | 97.93 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.3833171 | 10.43059 | 84128.375 | 99.35 | | ^3B2 | 2 | 0.5664728 | 15.41451 | 124326.398 | 99.59 | | ^3B2 | 3 | 0.8173710 | 22.24180 | 179392.207 | 99.47 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.8533057 | 23.21963 | 187278.955 | 98.57 | | ^1A2 | 2 | 0.8539705 | 23.23772 | 187424.859 | 98.57 | | ^1A2 | 3 | 0.9238988 | 25.14057 | 202772.348 | 98.66 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.8159530 | 22.20321 | 179080.979 | 99.63 | | ^3A2 | 2 | 0.8559720 | 23.29218 | 187864.147 | 99.57 | | ^3A2 | 3 | 0.8839175 | 24.05262 | 193997.474 | 99.71 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -459.5253061608 2 ^1A1 -459.2996141363 3 ^1A1 -459.2578882214 1 ^3A1 -459.5607482186 2 ^3A1 -459.4014951352 3 ^3A1 -459.3476181589 1 ^1B1 -459.7105330952 2 ^1B1 -459.4976905517 3 ^1B1 -459.2664244946 1 ^3B1 -459.7285415965 2 ^3B1 -459.5453859226 3 ^3B1 -459.2944876346 1 ^1B2 -459.7105330952 2 ^1B2 -459.4976905517 3 ^1B2 -459.2664244946 1 ^3B2 -459.7285415965 2 ^3B2 -459.5453859226 3 ^3B2 -459.2944876346 1 ^1A2 -459.2585529682 2 ^1A2 -459.2578881819 3 ^1A2 -459.1879598725 1 ^3A2 -459.2959056929 2 ^3A2 -459.2558866364 3 ^3A2 -459.2279411408 Total SCF energy: -459.9574667603 Total RSTAR energy: -460.1118586799 Total CCSD energy: -460.1259528067 +=============================================================================+ | sym. | Exci. | CCSD Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.5794751 | 15.76832 | 127180.094 | 95.74 | | ^1A1 | 2 | 0.8030156 | 21.85117 | 176241.562 | 95.96 | | ^1A1 | 3 | 0.8484269 | 23.08687 | 186208.182 | 97.37 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.5455247 | 14.84448 | 119728.824 | 98.94 | | ^3A1 | 2 | 0.7049888 | 19.18372 | 154727.160 | 99.21 | | ^3A1 | 3 | 0.7626035 | 20.75150 | 167372.116 | 99.63 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.3984782 | 10.84314 | 87455.861 | 97.02 | | ^1B1 | 2 | 0.6101106 | 16.60195 | 133903.795 | 97.31 | | ^1B1 | 3 | 0.8359045 | 22.74612 | 183459.832 | 96.00 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.3810644 | 10.36929 | 83633.966 | 99.17 | | ^3B1 | 2 | 0.5638564 | 15.34331 | 123752.177 | 99.40 | | ^3B1 | 3 | 0.8097906 | 22.03552 | 177728.499 | 99.03 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.3984782 | 10.84314 | 87455.861 | 97.02 | | ^1B2 | 2 | 0.6101106 | 16.60195 | 133903.795 | 97.31 | | ^1B2 | 3 | 0.8359045 | 22.74612 | 183459.832 | 96.00 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.3810644 | 10.36929 | 83633.966 | 99.17 | | ^3B2 | 2 | 0.5638564 | 15.34331 | 123752.177 | 99.40 | | ^3B2 | 3 | 0.8097906 | 22.03552 | 177728.499 | 99.03 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.8465883 | 23.03684 | 185804.662 | 97.12 | | ^1A2 | 2 | 0.8484272 | 23.08688 | 186208.238 | 97.06 | | ^1A2 | 3 | 0.9183722 | 24.99018 | 201559.402 | 97.47 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.8118603 | 22.09184 | 178182.736 | 99.36 | | ^3A2 | 2 | 0.8477926 | 23.06961 | 186068.970 | 99.07 | | ^3A2 | 3 | 0.8803337 | 23.95510 | 193210.919 | 99.48 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -459.5464776567 2 ^1A1 -459.3229371571 3 ^1A1 -459.2775258961 1 ^3A1 -459.5804281395 2 ^3A1 -459.4209639866 3 ^3A1 -459.3633493283 1 ^1B1 -459.7274745826 2 ^1B1 -459.5158422177 3 ^1B1 -459.2900482998 1 ^3B1 -459.7448884168 2 ^3B1 -459.5620963927 3 ^3B1 -459.3161621739 1 ^1B2 -459.7274745826 2 ^1B2 -459.5158422177 3 ^1B2 -459.2900482998 1 ^3B2 -459.7448884168 2 ^3B2 -459.5620963927 3 ^3B2 -459.3161621739 1 ^1A2 -459.2793644695 2 ^1A2 -459.2775256403 3 ^1A2 -459.2075805885 1 ^3A2 -459.3140925188 2 ^3A2 -459.2781601898 3 ^3A2 -459.2456190783 Total SCF energy: -459.9574667603 Total RSTAR energy: -460.1259528067 Total CC3 energy: -460.1282552165 +=============================================================================+ | sym. | Exci. | CC3 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.5783353 | 15.73730 | 126929.918 | 95.21 | | ^1A1 | 2 | 0.8014914 | 21.80969 | 175907.023 | 95.58 | | ^1A1 | 3 | 0.8460134 | 23.02119 | 185678.469 | 96.79 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.5447855 | 14.82437 | 119566.585 | 98.82 | | ^3A1 | 2 | 0.7040750 | 19.15885 | 154526.590 | 99.15 | | ^3A1 | 3 | 0.7610680 | 20.70971 | 167035.116 | 99.61 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.3975209 | 10.81709 | 87245.756 | 96.73 | | ^1B1 | 2 | 0.6083002 | 16.55269 | 133506.460 | 97.13 | | ^1B1 | 3 | 0.8343582 | 22.70404 | 183120.457 | 95.55 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.3802915 | 10.34826 | 83464.335 | 99.09 | | ^3B1 | 2 | 0.5624927 | 15.30620 | 123452.873 | 99.35 | | ^3B1 | 3 | 0.8084816 | 21.99990 | 177441.191 | 98.91 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.3975209 | 10.81709 | 87245.756 | 96.73 | | ^1B2 | 2 | 0.6083002 | 16.55269 | 133506.460 | 97.13 | | ^1B2 | 3 | 0.8343582 | 22.70404 | 183120.457 | 95.55 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.3802915 | 10.34826 | 83464.335 | 99.09 | | ^3B2 | 2 | 0.5624927 | 15.30620 | 123452.873 | 99.35 | | ^3B2 | 3 | 0.8084816 | 21.99990 | 177441.191 | 98.91 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.8445076 | 22.98022 | 185348.000 | 96.94 | | ^1A2 | 2 | 0.8460137 | 23.02120 | 185678.548 | 96.42 | | ^1A2 | 3 | 0.9163107 | 24.93408 | 201106.958 | 97.36 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.8097406 | 22.03416 | 177717.519 | 99.31 | | ^3A2 | 2 | 0.8454690 | 23.00638 | 185558.986 | 98.71 | | ^3A2 | 3 | 0.8784560 | 23.90400 | 192798.814 | 99.45 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -459.5499199492 2 ^1A1 -459.3267638370 3 ^1A1 -459.2822418563 1 ^3A1 -459.5834697635 2 ^3A1 -459.4241802583 3 ^3A1 -459.3671872217 1 ^1B1 -459.7307343005 2 ^1B1 -459.5199550188 3 ^1B1 -459.2938970157 1 ^3B1 -459.7479637229 2 ^3B1 -459.5657625353 3 ^3B1 -459.3197736566 1 ^1B2 -459.7307343005 2 ^1B2 -459.5199550188 3 ^1B2 -459.2938970157 1 ^3B2 -459.7479637229 2 ^3B2 -459.5657625353 3 ^3B2 -459.3197736566 1 ^1A2 -459.2837475827 2 ^1A2 -459.2822414962 3 ^1A2 -459.2119444863 1 ^3A2 -459.3185146115 2 ^3A2 -459.2827862605 3 ^3A2 -459.2497991762 1 a.u. = 27.21138 eV. 1 a.u. = 219474.62934 cm-1. ******************************************************************************* ******************************************************************************* * * * * * END OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* CPU and wall time for CC : 307.741 92.375 Date and time (Linux) : Thu Jan 16 08:16:29 2020 Host name : nazare094.cluster .-------------------------------------. | End of Coupled Cluster Section (CC) | `-------------------------------------' Total CPU time used in DALTON: 5 minutes 8 seconds Total wall time used in DALTON: 1 minute 32 seconds Date and time (Linux) : Thu Jan 16 08:16:29 2020 Host name : nazare094.cluster