************************************************************************ *************** 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 08:16:57 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 2.300 ******************************************************************* *********** 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 0.06443056 Isotope 1 1 : 0.00000000 0.00000000 -2.23556944 Isotope 1 The following elements were found: X Y SYMGRP: Point group information ------------------------------- @ Full point group is: C(oo,v) @ Represented as: C2v @ * The irrep name for each symmetry: 1: A1 2: B1 3: B2 4: A2 * The point group was generated by: Reflection in the yz-plane Reflection in the xz-plane * Group multiplication table | E C2z Oxz Oyz -----+-------------------- E | E C2z Oxz Oyz C2z | C2z E Oyz Oxz Oxz | Oxz Oyz E C2z Oyz | Oyz Oxz C2z E * Character table | E C2z Oxz Oyz -----+-------------------- A1 | 1 1 1 1 B1 | 1 -1 1 -1 B2 | 1 -1 -1 1 A2 | 1 1 -1 -1 * Direct product table | A1 B1 B2 A2 -----+-------------------- A1 | A1 B1 B2 A2 B1 | B1 A1 A2 B2 B2 | B2 A2 A1 B1 A2 | A2 B2 B1 A1 Isotopic Masses --------------- H 1.007825 Cl 34.968853 Total mass: 35.976678 amu Natural abundance: 75.759 % Center-of-mass coordinates (a.u.): 0.000000 0.000000 0.000000 Atoms and basis sets -------------------- Number of atom types : 2 Total number of atoms: 2 Basis set used is "cc-pVDZ" from the basis set library. label atoms charge prim cont basis ---------------------------------------------------------------------- H 1 1.0000 7 5 [4s1p|2s1p] Cl 1 17.0000 42 19 [12s8p1d|4s3p1d] ---------------------------------------------------------------------- total: 2 18.0000 49 24 ---------------------------------------------------------------------- Cartesian basis used. (Note that d, f, ... atomic GTOs are not all normalized.) Threshold for neglecting AO integrals: 1.00D-12 Cartesian Coordinates (a.u.) ---------------------------- Total number of coordinates: 6 H : 1 x 0.0000000000 2 y 0.0000000000 3 z -2.2355694403 Cl : 4 x 0.0000000000 5 y 0.0000000000 6 z 0.0644305597 Symmetry Coordinates -------------------- Number of coordinates in each symmetry: 2 2 2 0 Symmetry A1 ( 1) 1 H z 3 2 Cl z 6 Symmetry B1 ( 2) 3 H x 1 4 Cl x 4 Symmetry B2 ( 3) 5 H y 2 6 Cl y 5 Interatomic separations (in Angstrom): -------------------------------------- H Cl ------ ------ H : 0.000000 Cl : 1.217108 0.000000 Max interatomic separation is 1.2171 Angstrom ( 2.3000 Bohr) between atoms 2 and 1, "Cl " and "H ". Min HX interatomic separation is 1.2171 Angstrom ( 2.3000 Bohr) Bond distances (Angstrom): -------------------------- atom 1 atom 2 distance ------ ------ -------- bond distance: Cl H 1.217108 Principal moments of inertia (u*A**2) and principal axes -------------------------------------------------------- IA 0.000000 0.000000 0.000000 1.000000 IB 1.451120 0.000000 1.000000 0.000000 IC 1.451120 1.000000 0.000000 0.000000 Rotational constants -------------------- @ The molecule is linear. B = 348268.19 MHz ( 11.616976 cm-1) @ Nuclear repulsion energy : 7.391304347826 Hartree Symmetry Orbitals ----------------- Number of orbitals in each symmetry: 13 5 5 1 Symmetry A1 ( 1) 1 H s 1 2 H s 2 3 H pz 5 4 Cl s 6 5 Cl s 7 6 Cl s 8 7 Cl s 9 8 Cl pz 12 9 Cl pz 15 10 Cl pz 18 11 Cl dxx 19 12 Cl dyy 22 13 Cl dzz 24 Symmetry B1 ( 2) 14 H px 3 15 Cl px 10 16 Cl px 13 17 Cl px 16 18 Cl dxz 21 Symmetry B2 ( 3) 19 H py 4 20 Cl py 11 21 Cl py 14 22 Cl py 17 23 Cl dyz 23 Symmetry A2 ( 4) 24 Cl dxy 20 Symmetries of electric field: B1 (2) B2 (3) A1 (1) Symmetries of magnetic field: B2 (3) B1 (2) A2 (4) .---------------------------------------. | Starting in Integral Section (HERMIT) | `---------------------------------------' *************************************************************************************** ****************** Output from **INTEGRALS input processing (HERMIT) ****************** *************************************************************************************** ************************************************************************* ****************** Output from HERMIT input processing ****************** ************************************************************************* Default print level: 1 * Nuclear model: Point charge Calculation of one- and two-electron Hamiltonian integrals. The following one-electron property integrals are calculated as requested: - overlap integrals - dipole length integrals - Geometrical derivatives of overlap integrals - Geometrical derivatives of one-electron Hamiltonian integrals Center of mass (bohr): 0.000000000000 0.000000000000 0.000000000000 Operator center (bohr): 0.000000000000 0.000000000000 0.000000000000 Gauge origin (bohr): 0.000000000000 0.000000000000 0.000000000000 Dipole origin (bohr): 0.000000000000 0.000000000000 0.000000000000 ************************************************************************ ************************** Output from HERINT ************************** ************************************************************************ Nuclear contribution to dipole moments -------------------------------------- au Debye C m (/(10**-30) z -1.14024993 -2.89822604 -9.66744146 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 -104.884373 -10.689213 -8.073058 -2.504911 -0.694793 -0.278005 -0.222224 -0.110989 -0.018582 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 08:16:57 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 -459.993831472 1.18D+00 -4.60D+02 5 2 2 0 Virial theorem: -V/T = 2.003186 @ MULPOP H 0.09; Cl -0.09; 1 Level shift: doubly occupied orbital energies shifted by -2.00D-01 ----------------------------------------------------------------------------- @ 2 -460.080532280 2.43D-01 -8.67D-02 5 2 2 0 Virial theorem: -V/T = 1.999422 @ MULPOP H 0.09; Cl -0.09; 2 Level shift: doubly occupied orbital energies shifted by -5.00D-02 ----------------------------------------------------------------------------- @ 3 -460.086457366 6.71D-02 -5.93D-03 5 2 2 0 Virial theorem: -V/T = 2.000085 @ MULPOP H 0.11; Cl -0.11; 3 Level shift: doubly occupied orbital energies shifted by -2.50D-02 ----------------------------------------------------------------------------- @ 4 -460.087014035 1.56D-02 -5.57D-04 5 2 2 0 Virial theorem: -V/T = 1.999901 @ MULPOP H 0.14; Cl -0.14; ----------------------------------------------------------------------------- @ 5 -460.087057325 2.35D-03 -4.33D-05 5 2 2 0 Virial theorem: -V/T = 1.999918 @ MULPOP H 0.15; Cl -0.15; ----------------------------------------------------------------------------- @ 6 -460.087058111 5.87D-04 -7.86D-07 5 2 2 0 Virial theorem: -V/T = 1.999919 @ MULPOP H 0.15; Cl -0.15; ----------------------------------------------------------------------------- @ 7 -460.087058147 9.87D-05 -3.57D-08 5 2 2 0 Virial theorem: -V/T = 1.999921 @ MULPOP H 0.15; Cl -0.15; ----------------------------------------------------------------------------- @ 8 -460.087058148 1.27D-05 -1.41D-09 5 2 2 0 Virial theorem: -V/T = 1.999920 @ MULPOP H 0.15; Cl -0.15; ----------------------------------------------------------------------------- @ 9 -460.087058148 9.10D-07 -2.01D-11 5 2 2 0 @ *** DIIS converged in 9 iterations ! @ Converged SCF energy, gradient: -460.087058148086 9.10D-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 -104.84391769 -10.56826735 -8.03738404 -1.12550812 -0.63267944 0.16206367 0.48923908 0.72359688 0.92007708 0.97984485 1.38107421 2.52533447 3.24525659 2 B1 -8.03319919 -0.47309841 0.74957656 0.87538540 1.74173796 3 B2 -8.03319919 -0.47309841 0.74957656 0.87538540 1.74173796 4 A2 0.97984485 E(LUMO) : 0.16206367 au (symmetry 1) - E(HOMO) : -0.47309841 au (symmetry 3) ------------------------------------------ gap : 0.63516208 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: -460.087058148086 @ Nuclear repulsion: 7.391304347826 @ Electronic energy: -467.478362495912 @ Final gradient norm: 0.000000910443 Date and time (Linux) : Thu Jan 16 08:16:57 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 0.0005 -0.0016 0.3501 0.6407 -0.2770 -1.6661 2 H :s -0.0001 -0.0013 0.0014 -0.1587 -0.2252 -1.5379 1.5680 3 H :pz 0.0000 0.0005 -0.0005 0.0336 0.0312 -0.0045 0.0687 4 Cl :s 1.0000 0.0000 0.0000 -0.0001 0.0027 -0.0195 -0.0152 5 Cl :s 0.0001 -1.0016 0.0051 -0.0056 0.0107 -0.1128 -0.0907 6 Cl :s 0.0008 -0.0096 -0.0030 0.9121 -0.2960 0.1041 -0.1023 7 Cl :s 0.0003 -0.0003 0.0007 -0.0418 -0.1599 1.0882 0.1992 8 Cl :pz -0.0000 0.0058 1.0000 0.0095 0.0124 0.0067 0.0340 9 Cl :pz 0.0001 0.0018 0.0000 -0.1074 -0.7639 -0.3933 0.0386 10 Cl :pz -0.0001 -0.0016 -0.0011 0.0431 0.1013 -0.6899 -0.5444 11 Cl :dxx -0.0003 0.0028 0.0005 -0.0030 -0.0123 -0.0098 0.0874 12 Cl :dyy -0.0003 0.0028 0.0005 -0.0030 -0.0123 -0.0098 0.0874 13 Cl :dzz -0.0003 0.0024 0.0003 0.0097 0.0375 -0.0421 -0.2536 Orbital 8 9 10 11 12 13 1 H :s 0.0774 0.4073 0.0000 1.6466 2.0254 -0.6325 2 H :s -0.1674 -1.8114 -0.0000 -0.8149 -0.4148 0.8068 3 H :pz -0.1481 -0.2216 0.0000 -0.2880 1.6268 -0.3096 4 Cl :s 0.1054 -0.1807 -0.0000 0.0645 0.0102 0.0119 5 Cl :s 0.6723 -1.1823 -0.0000 0.4129 0.0228 -0.5560 6 Cl :s 1.6071 -2.7353 -0.0000 0.8282 -0.2841 -3.5471 7 Cl :s -2.3029 4.6712 0.0000 -1.5315 -1.0045 -0.6025 8 Cl :pz 0.1301 0.1154 0.0000 -0.0657 0.2453 -0.0747 9 Cl :pz 1.3363 1.0824 -0.0000 -0.3563 1.6517 -0.4997 10 Cl :pz -1.5712 -1.8669 -0.0000 0.8927 -0.2988 0.4786 11 Cl :dxx 0.1165 -0.1815 -0.5000 0.3466 0.2837 1.0472 12 Cl :dyy 0.1165 -0.1815 0.5000 0.3466 0.2837 1.0472 13 Cl :dzz 0.2383 -0.1728 -0.0000 -0.4449 -0.6101 1.2000 Molecular orbitals for symmetry species 2 (B1 ) ------------------------------------------------ Orbital 1 2 3 4 5 1 H :px -0.0001 -0.0254 -0.0420 -0.3191 1.0583 2 Cl :px -0.9999 0.0012 -0.1914 0.0126 -0.0022 3 Cl :px 0.0024 -0.9686 -1.8064 0.1672 -0.1026 4 Cl :px -0.0006 -0.0283 2.0711 -0.0677 -0.1891 5 Cl :dxz 0.0002 0.0170 0.0439 0.8465 0.6497 Molecular orbitals for symmetry species 3 (B2 ) ------------------------------------------------ Orbital 1 2 3 4 5 1 H :py -0.0001 -0.0254 -0.0420 -0.3191 1.0583 2 Cl :py -0.9999 0.0012 -0.1914 0.0126 -0.0022 3 Cl :py 0.0024 -0.9686 -1.8064 0.1672 -0.1026 4 Cl :py -0.0006 -0.0283 2.0711 -0.0677 -0.1891 5 Cl :dyz 0.0002 0.0170 0.0439 0.8465 0.6497 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 08:16:57 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 : -460.2430143259393276 Iter. 1: Coupled cluster CC2 energy : -460.2430127809025748 Iter. 2: Coupled cluster CC2 energy : -460.2434245988630437 Iter. 3: Coupled cluster CC2 energy : -460.2434392910574843 Iter. 4: Coupled cluster CC2 energy : -460.2434363359805047 Iter. 5: Coupled cluster CC2 energy : -460.2434361961979334 Iter. 6: Coupled cluster CC2 energy : -460.2434363133672832 Iter. 7: Coupled cluster CC2 energy : -460.2434363107445279 CC2 energy converged to within 0.10D-07 is -460.243436310745 Final 2-norm of the CC vector function: 1.03998560D-06 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -460.0870581481 Total MP2 energy: -460.2430143259 Total CC2 energy: -460.2434363107 +--------------------------------------------+ ! 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. 50 SYMMETRY CLASS NR. 1 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5122573409 13.9392313163 2 0.8051337637 21.9088041834 3 0.8577606856 23.3408555774 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -459.731178969892369 @@ 1 2 -459.438302547081719 @@ 1 3 -459.385675625094621 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.9392 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.5611 % Double Excitation Contribution : 2.4389 % ||T1||/||T2|| : 6.3248 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 | | 0.978090 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 5 4 | 34 25 | 586 | -0.045950 | | 1 1 1 1 | 1 1 5 5 | 33 33 | 561 | 0.052046 | | 1 1 1 1 | 3 1 5 5 | 35 33 | 628 | -0.051227 | | 2 1 2 1 | 2 1 2 4 | 45 25 | 1015 | 0.039927 | | 2 1 2 1 | 1 1 2 5 | 44 33 | 979 | 0.035154 | | 3 1 3 1 | 2 1 2 4 | 51 25 | 1300 | 0.039927 | | 3 1 3 1 | 1 1 2 5 | 50 33 | 1258 | 0.035154 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9848 Printed all single excitations greater than 0.197546 Printed all double excitations greater than 0.031234 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 21.9088 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7089 % Double Excitation Contribution : 2.2911 % ||T1||/||T2|| : 6.5305 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 | | 0.924603 | | 2 2 | 2 2 | 45 | | 0.233789 | | 3 3 | 2 2 | 51 | | 0.233799 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 2 5 4 | 34 26 | 587 | -0.044559 | | 1 1 1 1 | 2 1 5 5 | 34 33 | 594 | 0.033471 | | 2 1 2 1 | 2 2 2 4 | 45 26 | 1016 | 0.040482 | | 3 1 3 1 | 2 2 2 4 | 51 26 | 1301 | 0.040483 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9852 Printed all single excitations greater than 0.197696 Printed all double excitations greater than 0.030273 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 23.3409 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6817 % Double Excitation Contribution : 1.3183 % ||T1||/||T2|| : 8.6519 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 | | -0.702316 | | 3 3 | 1 2 | 50 | | 0.702319 | +-----------------------------------------------------------------------------+ | 4 2 3 1 | 1 1 2 4 | 33 10 | 1916 | -0.029048 | | 4 3 2 1 | 1 1 2 4 | 17 10 | 2085 | 0.029048 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9941 Printed all single excitations greater than 0.198677 Printed all double excitations greater than 0.022963 -------------------------- 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. 50 SYMMETRY CLASS NR. 1 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4203387956 11.4380004654 2 0.6972055998 18.9719294494 3 0.7529208155 20.4880175895 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -459.823097515145378 @@ 1 2 -459.546230710946418 @@ 1 3 -459.490515495273087 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.4380 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4760 % Double Excitation Contribution (+/-): 0.1415 % / 0.3825 % ||T1||/||T2|| : 13.7785 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 | | 0.955255 | | 1 1 | 2 5 | 34 | | 0.234018 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 5 4 | 33 25 | (-) 553 | -0.016661 | | 1 1 1 1 | 2 1 5 4 | 34 25 | (-) 586 | -0.020953 | | 2 1 2 1 | 2 1 2 4 | 45 25 | (-) 1015 | 0.018089 | | 3 1 3 1 | 2 1 2 4 | 51 25 | (-) 1300 | 0.018089 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9842 Printed all single excitations greater than 0.199475 Printed all double excitations greater than 0.014477 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.9719 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4948 % Double Excitation Contribution (+/-): 0.1261 % / 0.3791 % ||T1||/||T2|| : 14.0332 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 | | -0.230851 | | 1 1 | 2 5 | 34 | | 0.947645 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 5 4 | 34 25 | (+) 586 | 0.014380 | | 1 1 1 1 | 1 2 5 4 | 33 26 | (-) 554 | -0.016729 | | 1 1 1 1 | 2 2 5 4 | 34 26 | (-) 587 | -0.017319 | | 1 1 1 1 | 3 2 5 5 | 35 34 | (-) 629 | -0.014499 | | 2 1 2 1 | 2 2 2 4 | 45 26 | (-) 1016 | 0.017931 | | 3 1 3 1 | 2 2 2 4 | 51 26 | (-) 1301 | 0.017931 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9762 Printed all single excitations greater than 0.199494 Printed all double excitations greater than 0.014216 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 20.4880 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.7115 % Double Excitation Contribution (+/-): 0.0730 % / 0.2156 % ||T1||/||T2|| : 18.5895 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 4 | 25 | | 0.366672 | | 1 1 | 3 5 | 35 | | -0.204233 | | 2 2 | 1 2 | 44 | | 0.625781 | | 3 3 | 1 2 | 50 | | 0.625782 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 5 5 | 34 33 | (-) 594 | -0.012608 | | 2 1 2 1 | 2 1 2 5 | 45 33 | (-) 1023 | 0.010805 | | 3 1 3 1 | 2 1 2 5 | 51 33 | (-) 1308 | 0.010805 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9797 Printed all single excitations greater than 0.199711 Printed all double excitations greater than 0.010743 ******************************************************************************* -------------------------- 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 0.3280173491 8.9258061138 2 0.6184846799 16.8298242519 3 0.8267773509 22.4977561508 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -459.915418961648584 @@ 2 2 -459.624951630876467 @@ 2 3 -459.416658959868641 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.9258 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.5455 % Double Excitation Contribution : 2.4545 % ||T1||/||T2|| : 6.3041 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 | | 0.975555 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 6 3 5 | 8 38 | 1229 | 0.061251 | | 2 1 1 1 | 1 6 4 5 | 10 38 | 1231 | -0.036296 | | 1 1 2 1 | 4 6 1 5 | 19 38 | 1240 | 0.041696 | | 1 1 2 1 | 2 6 2 5 | 25 38 | 1246 | 0.037077 | | 4 1 3 1 | 1 5 2 5 | 33 37 | 1221 | 0.042889 | | 2 2 1 2 | 1 1 4 2 | 10 44 | 1429 | -0.032979 | | 2 3 1 3 | 3 3 2 2 | 6 52 | 1689 | 0.032979 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9818 Printed all single excitations greater than 0.197530 Printed all double excitations greater than 0.031334 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.8298 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.5464 % Double Excitation Contribution : 2.4536 % ||T1||/||T2|| : 6.3053 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 | | 0.973334 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 6 3 5 | 8 38 | 1229 | -0.033959 | | 2 1 1 1 | 2 8 2 5 | 5 40 | 1292 | 0.042731 | | 1 1 2 1 | 5 7 1 5 | 20 39 | 1274 | 0.046880 | | 1 1 2 1 | 4 7 2 5 | 27 39 | 1281 | 0.044637 | | 1 1 2 1 | 5 7 2 5 | 28 39 | 1282 | 0.032634 | | 2 2 1 2 | 2 1 4 2 | 11 44 | 1430 | -0.032560 | | 2 3 1 3 | 1 3 3 2 | 7 52 | 1690 | 0.032560 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9786 Printed all single excitations greater than 0.197531 Printed all double excitations greater than 0.031328 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 22.4978 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8786 % Double Excitation Contribution : 2.1214 % ||T1||/||T2|| : 6.7926 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 | | 0.984217 | +-----------------------------------------------------------------------------+ | 2 2 1 2 | 2 1 5 1 | 14 41 | 1334 | -0.034893 | | 2 2 1 2 | 3 1 4 2 | 12 44 | 1431 | -0.032114 | | 1 2 2 2 | 1 1 2 1 | 24 41 | 1344 | 0.034816 | | 1 2 2 2 | 2 1 2 1 | 25 41 | 1345 | 0.034455 | | 1 2 2 2 | 8 1 2 1 | 31 41 | 1351 | 0.030298 | | 2 3 1 3 | 2 3 3 2 | 8 52 | 1691 | 0.032114 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9876 Printed all single excitations greater than 0.197867 Printed all double excitations greater than 0.029130 ******************************************************************************* -------------------------- 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 0.3034244387 8.2565989798 2 0.5867717936 15.9668727188 3 0.7978627495 21.7109498224 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -459.940011872056743 @@ 2 2 -459.656664517161119 @@ 2 3 -459.445573561282856 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.2566 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3161 % Double Excitation Contribution (+/-): 0.1737 % / 0.5102 % ||T1||/||T2|| : 12.0504 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 | | 0.973655 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 6 3 5 | 8 38 | (-) 1229 | -0.027514 | | 2 1 1 1 | 1 6 4 5 | 10 38 | (-) 1231 | 0.017270 | | 1 1 2 1 | 4 6 1 5 | 19 38 | (-) 1240 | -0.023804 | | 1 1 2 1 | 2 6 2 5 | 25 38 | (+) 1246 | 0.017539 | | 1 1 2 1 | 2 6 2 5 | 25 38 | (-) 1246 | -0.017642 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9748 Printed all single excitations greater than 0.199315 Printed all double excitations greater than 0.016540 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.9669 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2989 % Double Excitation Contribution (+/-): 0.1869 % / 0.5143 % ||T1||/||T2|| : 11.9007 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 | | 0.973264 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 6 3 5 | 8 38 | (-) 1229 | 0.018628 | | 2 1 1 1 | 2 8 2 5 | 5 40 | (-) 1292 | -0.016822 | | 1 1 2 1 | 4 7 2 5 | 27 39 | (+) 1281 | 0.023869 | | 1 1 2 1 | 4 7 2 5 | 27 39 | (-) 1281 | -0.020441 | | 1 1 2 1 | 5 7 2 5 | 28 39 | (-) 1282 | -0.019272 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9743 Printed all single excitations greater than 0.199298 Printed all double excitations greater than 0.016747 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 21.7109 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4439 % Double Excitation Contribution (+/-): 0.1355 % / 0.4206 % ||T1||/||T2|| : 13.3723 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 | | 0.979062 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 6 3 5 | 8 38 | (-) 1229 | 0.015300 | | 2 2 1 2 | 2 1 5 1 | 14 41 | (-) 1334 | 0.016917 | | 2 2 1 2 | 3 1 4 2 | 12 44 | (-) 1431 | -0.015392 | | 2 3 1 3 | 2 3 3 2 | 8 52 | (-) 1691 | 0.015392 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9796 Printed all single excitations greater than 0.199443 Printed all double excitations greater than 0.014915 ******************************************************************************* -------------------------- 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 0.3280173491 8.9258061138 2 0.6184846799 16.8298242519 3 0.8267773509 22.4977561508 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -459.915418961648584 @@ 3 2 -459.624951630876467 @@ 3 3 -459.416658959868641 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.9258 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.5455 % Double Excitation Contribution : 2.4545 % ||T1||/||T2|| : 6.3041 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 | | 0.975555 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 7 2 2 4 | 32 26 | 857 | 0.032979 | | 3 2 1 2 | 2 1 2 1 | 5 41 | 1325 | 0.042889 | | 3 2 1 2 | 1 1 5 1 | 13 41 | 1333 | 0.061251 | | 3 2 1 2 | 3 1 5 1 | 15 41 | 1335 | -0.036296 | | 1 2 3 2 | 7 1 1 1 | 24 41 | 1344 | 0.037077 | | 1 2 3 2 | 5 1 2 1 | 30 41 | 1350 | 0.041696 | | 3 3 1 3 | 3 1 5 1 | 15 47 | 1533 | 0.032979 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9818 Printed all single excitations greater than 0.197530 Printed all double excitations greater than 0.031334 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.8298 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.5464 % Double Excitation Contribution : 2.4536 % ||T1||/||T2|| : 6.3053 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 | | 0.973334 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 8 2 2 4 | 33 26 | 858 | 0.032560 | | 3 2 1 2 | 1 1 5 1 | 13 41 | 1333 | -0.033959 | | 4 2 2 2 | 1 3 1 1 | 16 43 | 1402 | 0.042731 | | 1 2 3 2 | 8 2 1 1 | 25 42 | 1378 | 0.046880 | | 1 2 3 2 | 7 2 2 1 | 32 42 | 1385 | 0.044637 | | 1 2 3 2 | 8 2 2 1 | 33 42 | 1386 | 0.032634 | | 4 3 2 3 | 1 1 1 1 | 16 47 | 1534 | 0.032560 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9786 Printed all single excitations greater than 0.197531 Printed all double excitations greater than 0.031328 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 22.4978 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8786 % Double Excitation Contribution : 2.1214 % ||T1||/||T2|| : 6.7926 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 | | 0.984217 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 3 1 4 | 1 27 | 859 | 0.032114 | | 3 2 1 2 | 2 2 1 2 | 2 45 | 1454 | 0.034816 | | 3 2 1 2 | 3 2 1 2 | 3 45 | 1455 | 0.034455 | | 1 2 3 2 | 2 1 1 2 | 19 44 | 1438 | -0.034893 | | 1 2 3 2 | 5 1 2 2 | 30 44 | 1449 | 0.030298 | | 4 3 2 3 | 1 1 2 1 | 17 47 | 1535 | 0.032114 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9876 Printed all single excitations greater than 0.197867 Printed all double excitations greater than 0.029130 ******************************************************************************* -------------------------- 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 0.3034244387 8.2565989798 2 0.5867717936 15.9668727188 3 0.7978627495 21.7109498224 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -459.940011872056743 @@ 3 2 -459.656664517161119 @@ 3 3 -459.445573561282913 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.2566 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3161 % Double Excitation Contribution (+/-): 0.1737 % / 0.5102 % ||T1||/||T2|| : 12.0504 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 | | 0.973655 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 1 1 5 1 | 13 41 | (-) 1333 | -0.027514 | | 3 2 1 2 | 3 1 5 1 | 15 41 | (-) 1335 | 0.017270 | | 1 2 3 2 | 7 1 1 1 | 24 41 | (-) 1344 | -0.017642 | | 1 2 3 2 | 5 1 2 1 | 30 41 | (-) 1350 | -0.023804 | | 3 1 2 2 | 2 6 2 2 | 10 29 | (+) 2202 | -0.017539 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9748 Printed all single excitations greater than 0.199315 Printed all double excitations greater than 0.016540 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.9669 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2989 % Double Excitation Contribution (+/-): 0.1869 % / 0.5143 % ||T1||/||T2|| : 11.9007 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 | | 0.973264 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 1 1 5 1 | 13 41 | (-) 1333 | 0.018628 | | 4 2 2 2 | 1 3 1 1 | 16 43 | (-) 1402 | -0.016822 | | 1 2 3 2 | 7 2 2 1 | 32 42 | (+) 1385 | 0.023869 | | 1 2 3 2 | 7 2 2 1 | 32 42 | (-) 1385 | -0.020441 | | 1 2 3 2 | 8 2 2 1 | 33 42 | (-) 1386 | -0.019272 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9743 Printed all single excitations greater than 0.199298 Printed all double excitations greater than 0.016747 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 21.7109 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4439 % Double Excitation Contribution (+/-): 0.1355 % / 0.4206 % ||T1||/||T2|| : 13.3723 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 | | 0.979062 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 3 1 4 | 1 27 | (-) 859 | 0.015392 | | 3 2 1 2 | 1 1 5 1 | 13 41 | (-) 1333 | 0.015300 | | 1 2 3 2 | 2 1 1 2 | 19 44 | (-) 1438 | 0.016917 | | 4 3 2 3 | 1 1 2 1 | 17 47 | (-) 1535 | 0.015392 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9796 Printed all single excitations greater than 0.199443 Printed all double excitations greater than 0.014915 ******************************************************************************* -------------------------- 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. 9 Start vector guessed from diagonal ... selected element no. 15 Start vector guessed from diagonal ... selected element no.866 SYMMETRY CLASS NR. 4 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.8569363023 23.3184229651 2 0.8577607554 23.3408574756 3 0.9199366339 25.0327491950 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -459.386500008452913 @@ 4 2 -459.385675555338423 @@ 4 3 -459.323499676804488 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 23.3184 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5293 % Double Excitation Contribution : 1.4707 % ||T1||/||T2|| : 8.1851 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 | | 0.701789 | | 3 2 | 1 2 | 9 | | -0.701789 | +-----------------------------------------------------------------------------+ | 1 2 3 1 | 3 1 2 4 | 28 10 | 325 | 0.029025 | | 1 2 3 1 | 8 1 2 4 | 33 10 | 330 | -0.029025 | | 3 1 1 2 | 1 2 4 1 | 10 17 | 538 | 0.029025 | | 3 1 1 2 | 1 7 4 2 | 10 30 | 967 | 0.029025 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9942 Printed all single excitations greater than 0.198524 Printed all double excitations greater than 0.024254 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 23.3409 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5187 % Double Excitation Contribution : 1.4813 % ||T1||/||T2|| : 8.1552 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 | | 0.701737 | | 3 2 | 1 2 | 9 | | 0.701737 | +-----------------------------------------------------------------------------+ | 1 2 3 1 | 3 1 2 4 | 28 10 | 325 | -0.029023 | | 3 1 1 2 | 1 7 4 2 | 10 30 | 967 | 0.029023 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9933 Printed all single excitations greater than 0.198513 Printed all double excitations greater than 0.024342 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 25.0327 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5296 % Double Excitation Contribution : 1.4704 % ||T1||/||T2|| : 8.1859 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 | | 0.701569 | | 3 2 | 2 2 | 10 | | -0.701569 | +-----------------------------------------------------------------------------+ | 1 2 3 1 | 3 2 2 4 | 28 11 | 358 | 0.030706 | | 1 2 3 1 | 8 2 2 4 | 33 11 | 363 | -0.030706 | | 3 1 1 2 | 2 2 4 1 | 11 17 | 539 | 0.030706 | | 3 1 1 2 | 2 7 4 2 | 11 30 | 968 | 0.030706 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9941 Printed all single excitations greater than 0.198524 Printed all double excitations greater than 0.024252 ******************************************************************************* -------------------------- 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. 9 Start vector guessed from diagonal ... selected element no. 15 Start vector guessed from diagonal ... selected element no.*** SYMMETRY CLASS NR. 4 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.8185703876 22.2744333204 2 0.8598437043 23.3975373986 3 0.8823621386 24.0102951661 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -459.424865923127072 @@ 4 2 -459.383592606429431 @@ 4 3 -459.361074172131225 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 22.2744 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.6235 % Double Excitation Contribution (+/-): 0.0918 % / 0.2846 % ||T1||/||T2|| : 16.2674 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 | | 0.704363 | | 3 2 | 1 2 | 9 | | 0.704363 | +-----------------------------------------------------------------------------+ | 1 2 3 1 | 8 1 2 4 | 33 10 | (-) 330 | -0.013566 | | 3 1 1 2 | 1 2 4 1 | 10 17 | (-) 538 | 0.013566 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9963 Printed all single excitations greater than 0.199623 Printed all double excitations greater than 0.012271 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 23.3975 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.5636 % Double Excitation Contribution (+/-): 0.0871 % / 0.3494 % ||T1||/||T2|| : 15.1037 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 | | -0.705444 | | 3 2 | 1 2 | 9 | | 0.705444 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 4 4 | 10 10 | (-) 307 | -0.009974 | | 3 2 1 1 | 1 1 5 4 | 13 10 | (-) 310 | 0.003013 | | 3 2 1 1 | 2 1 5 4 | 14 10 | (-) 311 | -0.010147 | | 3 2 1 1 | 1 2 5 4 | 13 11 | (-) 343 | -0.004590 | | 3 2 1 1 | 1 1 4 5 | 10 13 | (-) 406 | 0.003013 | | 3 2 1 1 | 2 1 4 5 | 11 13 | (+) 407 | -0.005554 | | 3 2 1 1 | 2 1 4 5 | 11 13 | (-) 407 | -0.004590 | | 3 2 1 1 | 1 1 5 5 | 13 13 | (-) 409 | -0.003174 | | 3 2 1 1 | 2 1 5 5 | 14 13 | (-) 410 | 0.003904 | | 3 2 1 1 | 3 1 5 5 | 15 13 | (-) 411 | 0.002666 | | 3 2 1 1 | 1 2 4 5 | 10 14 | (+) 439 | -0.005554 | | 3 2 1 1 | 1 2 4 5 | 10 14 | (-) 439 | -0.010147 | | 3 2 1 1 | 1 2 5 5 | 13 14 | (-) 442 | 0.003904 | | 3 2 1 1 | 1 3 5 5 | 13 15 | (-) 475 | 0.002666 | | 1 2 3 1 | 7 1 1 4 | 24 10 | (-) 321 | -0.006518 | | 1 2 3 1 | 8 1 1 4 | 25 10 | (-) 322 | -0.008202 | | 1 2 3 1 | 3 1 2 4 | 28 10 | (-) 325 | 0.008617 | | 1 2 3 1 | 4 1 2 4 | 29 10 | (-) 326 | -0.005011 | | 1 2 3 1 | 8 1 2 4 | 33 10 | (+) 330 | 0.005940 | | 1 2 3 1 | 8 1 2 4 | 33 10 | (-) 330 | -0.008617 | | 1 2 3 1 | 3 1 2 5 | 28 13 | (-) 424 | -0.003689 | | 1 2 3 1 | 4 1 2 5 | 29 13 | (-) 425 | 0.003178 | | 1 2 3 1 | 8 1 2 5 | 33 13 | (-) 429 | 0.003689 | | 1 2 3 1 | 7 2 1 5 | 24 14 | (-) 453 | -0.005633 | | 1 2 3 1 | 1 2 2 5 | 26 14 | (-) 455 | -0.006056 | | 1 2 3 1 | 2 2 2 5 | 27 14 | (-) 456 | 0.005690 | | 1 2 3 1 | 3 2 2 5 | 28 14 | (-) 457 | -0.003087 | | 1 2 3 1 | 8 2 2 5 | 33 14 | (-) 462 | 0.003087 | | 3 1 1 2 | 1 2 4 1 | 10 17 | (+) 538 | -0.005940 | | 3 1 1 2 | 1 2 4 1 | 10 17 | (-) 538 | -0.008617 | | 3 1 1 2 | 1 2 5 1 | 13 17 | (-) 541 | 0.003689 | | 3 1 1 2 | 2 2 5 1 | 14 17 | (-) 542 | 0.003087 | | 3 1 1 2 | 1 3 4 2 | 10 26 | (-) 835 | -0.006518 | | 3 1 1 2 | 2 3 5 2 | 14 26 | (-) 839 | -0.005633 | | 3 1 1 2 | 1 4 4 2 | 10 27 | (-) 868 | -0.008202 | | 3 1 1 2 | 2 5 5 2 | 14 28 | (-) 905 | -0.006056 | | 3 1 1 2 | 2 6 5 2 | 14 29 | (-) 938 | 0.005690 | | 3 1 1 2 | 1 7 4 2 | 10 30 | (-) 967 | -0.008617 | | 3 1 1 2 | 1 7 5 2 | 13 30 | (-) 970 | 0.003689 | | 3 1 1 2 | 2 7 5 2 | 14 30 | (-) 971 | 0.003087 | | 3 1 1 2 | 1 8 4 2 | 10 31 | (-) 1000 | -0.005011 | | 3 1 1 2 | 1 8 5 2 | 13 31 | (-) 1003 | 0.003178 | | 1 1 3 2 | 7 2 1 1 | 24 17 | (-) 552 | -0.003814 | | 1 1 3 2 | 1 2 2 1 | 26 17 | (-) 554 | -0.005354 | | 1 1 3 2 | 2 2 2 1 | 27 17 | (-) 555 | 0.005584 | | 1 1 3 2 | 3 2 2 1 | 28 17 | (-) 556 | -0.006130 | | 1 1 3 2 | 8 2 2 1 | 33 17 | (-) 561 | 0.011205 | | 1 1 3 2 | 7 3 1 2 | 24 26 | (-) 849 | -0.008548 | | 1 1 3 2 | 8 3 1 2 | 25 26 | (-) 850 | -0.007127 | | 1 1 3 2 | 2 3 2 2 | 27 26 | (-) 852 | 0.003351 | | 1 1 3 2 | 3 3 2 2 | 28 26 | (-) 853 | 0.003814 | | 1 1 3 2 | 4 3 2 2 | 29 26 | (-) 854 | -0.002982 | | 1 1 3 2 | 8 3 2 2 | 33 26 | (-) 858 | -0.003814 | | 1 1 3 2 | 7 4 1 2 | 24 27 | (+) 882 | -0.008901 | | 1 1 3 2 | 7 4 1 2 | 24 27 | (-) 882 | -0.007127 | | 1 1 3 2 | 8 4 1 2 | 25 27 | (-) 883 | 0.002875 | | 1 1 3 2 | 1 4 2 2 | 26 27 | (-) 884 | -0.004238 | | 1 1 3 2 | 2 4 2 2 | 27 27 | (-) 885 | 0.007809 | | 1 1 3 2 | 4 4 2 2 | 29 27 | (-) 887 | -0.004571 | | 1 1 3 2 | 7 5 1 2 | 24 28 | (+) 915 | 0.003426 | | 1 1 3 2 | 8 5 1 2 | 25 28 | (+) 916 | 0.004623 | | 1 1 3 2 | 8 5 1 2 | 25 28 | (-) 916 | -0.004238 | | 1 1 3 2 | 1 5 2 2 | 26 28 | (-) 917 | 0.002888 | | 1 1 3 2 | 2 5 2 2 | 27 28 | (-) 918 | -0.003576 | | 1 1 3 2 | 3 5 2 2 | 28 28 | (-) 919 | 0.005354 | | 1 1 3 2 | 8 5 2 2 | 33 28 | (-) 924 | -0.005354 | | 1 1 3 2 | 7 6 1 2 | 24 29 | (+) 948 | -0.006515 | | 1 1 3 2 | 7 6 1 2 | 24 29 | (-) 948 | 0.003351 | | 1 1 3 2 | 8 6 1 2 | 25 29 | (+) 949 | -0.006688 | | 1 1 3 2 | 8 6 1 2 | 25 29 | (-) 949 | 0.007809 | | 1 1 3 2 | 1 6 2 2 | 26 29 | (-) 950 | -0.003576 | | 1 1 3 2 | 3 6 2 2 | 28 29 | (-) 952 | -0.005584 | | 1 1 3 2 | 8 6 2 2 | 33 29 | (-) 957 | 0.005584 | | 1 1 3 2 | 7 7 1 2 | 24 30 | (-) 981 | -0.003814 | | 1 1 3 2 | 1 7 2 2 | 26 30 | (-) 983 | -0.005354 | | 1 1 3 2 | 2 7 2 2 | 27 30 | (-) 984 | 0.005584 | | 1 1 3 2 | 3 7 2 2 | 28 30 | (-) 985 | -0.011205 | | 1 1 3 2 | 8 7 2 2 | 33 30 | (-) 990 | 0.006130 | | 1 1 3 2 | 7 8 1 2 | 24 31 | (-) 1014 | -0.002982 | | 1 1 3 2 | 8 8 1 2 | 25 31 | (+) 1015 | 0.003634 | | 1 1 3 2 | 8 8 1 2 | 25 31 | (-) 1015 | -0.004571 | | 1 1 3 2 | 1 8 2 2 | 26 31 | (+) 1016 | -0.003973 | | 1 1 3 2 | 2 8 2 2 | 27 31 | (+) 1017 | 0.003741 | | 1 1 3 2 | 4 8 2 2 | 29 31 | (-) 1019 | -0.003209 | | 4 1 1 1 | 1 5 2 2 | 2 13 | (-) 1295 | 0.008666 | | 4 1 1 1 | 1 8 3 2 | 3 16 | (-) 1347 | -0.004066 | | 4 1 1 1 | 1 3 1 4 | 1 27 | (+) 1532 | 0.003223 | | 4 1 1 1 | 1 3 2 4 | 2 27 | (+) 1533 | -0.004351 | | 4 1 1 1 | 1 3 3 4 | 3 27 | (+) 1534 | 0.005940 | | 4 1 1 1 | 1 3 3 4 | 3 27 | (-) 1534 | 0.008666 | | 4 1 1 1 | 1 4 1 4 | 1 28 | (-) 1549 | -0.010715 | | 4 1 1 1 | 1 7 3 4 | 3 31 | (-) 1602 | 0.002659 | | 3 1 2 1 | 2 3 1 4 | 7 27 | (-) 1538 | -0.002845 | | 3 1 2 1 | 1 3 2 4 | 9 27 | (+) 1540 | -0.004179 | | 3 1 2 1 | 1 3 2 4 | 9 27 | (-) 1540 | 0.004363 | | 3 1 2 1 | 3 3 2 4 | 11 27 | (-) 1542 | -0.004066 | | 3 1 2 1 | 2 4 1 4 | 7 28 | (-) 1555 | -0.003068 | | 3 1 2 1 | 3 6 1 4 | 8 30 | (+) 1590 | 0.005365 | | 3 1 2 1 | 2 6 2 4 | 10 30 | (+) 1592 | 0.003734 | | 3 1 2 1 | 3 6 2 4 | 11 30 | (+) 1593 | -0.004606 | | 3 1 2 1 | 1 7 2 4 | 9 31 | (-) 1608 | 0.005585 | | 3 1 2 1 | 2 1 2 5 | 10 33 | (+) 1643 | 0.003014 | | 3 1 2 1 | 2 2 2 5 | 10 34 | (-) 1660 | 0.003241 | | 2 1 3 1 | 2 4 1 2 | 13 12 | (-) 1289 | -0.008666 | | 2 1 3 1 | 3 7 1 2 | 14 15 | (-) 1341 | 0.004066 | | 2 1 3 1 | 2 2 2 4 | 16 26 | (-) 1530 | -0.003184 | | 2 1 3 1 | 3 2 2 4 | 17 26 | (+) 1531 | -0.004729 | | 2 1 3 1 | 2 6 1 4 | 13 30 | (+) 1595 | 0.003966 | | 4 2 1 2 | 1 2 5 2 | 5 45 | (-) 1842 | 0.003184 | | 3 2 2 2 | 1 2 1 2 | 6 45 | (+) 1843 | 0.004729 | | 3 2 2 2 | 2 2 1 2 | 7 45 | (+) 1844 | -0.003223 | | 3 2 2 2 | 3 2 1 2 | 8 45 | (+) 1845 | 0.004351 | | 3 2 2 2 | 1 2 2 2 | 9 45 | (+) 1846 | 0.005940 | | 3 2 2 2 | 1 2 2 2 | 9 45 | (-) 1846 | 0.008666 | | 3 2 2 2 | 2 3 1 2 | 7 46 | (-) 1861 | 0.003068 | | 2 2 3 2 | 2 2 1 2 | 13 45 | (-) 1850 | 0.002845 | | 2 2 3 2 | 1 2 2 2 | 15 45 | (+) 1852 | 0.004179 | | 2 2 3 2 | 1 2 2 2 | 15 45 | (-) 1852 | -0.004363 | | 2 2 3 2 | 3 2 2 2 | 17 45 | (-) 1854 | -0.004066 | | 2 2 3 2 | 2 3 1 2 | 13 46 | (-) 1867 | 0.010715 | | 4 3 1 3 | 1 3 2 1 | 2 49 | (+) 1907 | -0.003966 | | 3 3 2 3 | 1 3 2 1 | 9 49 | (-) 1914 | -0.005585 | | 3 3 2 3 | 2 3 2 2 | 10 52 | (-) 1966 | -0.003241 | | 2 3 3 3 | 3 2 1 1 | 14 48 | (+) 1902 | -0.005365 | | 2 3 3 3 | 2 2 2 1 | 16 48 | (+) 1904 | -0.003734 | | 2 3 3 3 | 3 2 2 1 | 17 48 | (+) 1905 | 0.004606 | | 2 3 3 3 | 1 3 2 1 | 15 49 | (-) 1920 | -0.002659 | | 2 3 3 3 | 2 2 2 2 | 16 51 | (+) 1955 | -0.003014 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9996 Printed all single excitations greater than 0.199563 Printed all double excitations greater than 0.002643 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 24.0103 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.6594 % Double Excitation Contribution (+/-): 0.0786 % / 0.2621 % ||T1||/||T2|| : 17.1048 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 | | 0.701982 | | 3 2 | 2 2 | 10 | | 0.701982 | +-----------------------------------------------------------------------------+ | 1 2 3 1 | 8 2 2 4 | 33 11 | (-) 363 | -0.014581 | | 3 1 1 2 | 2 2 4 1 | 11 17 | (-) 539 | 0.014581 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9930 Printed all single excitations greater than 0.199659 Printed all double excitations greater than 0.011673 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 : -460.2434363107445279 Iter. 1: Coupled cluster CCSD energy : -460.2552890431926471 Iter. 2: Coupled cluster CCSD energy : -460.2580583149189124 Iter. 3: Coupled cluster CCSD energy : -460.2581800624563471 Iter. 4: Coupled cluster CCSD energy : -460.2581876273062562 Iter. 5: Coupled cluster CCSD energy : -460.2581830605043365 Iter. 6: Coupled cluster CCSD energy : -460.2581836235925721 Iter. 7: Coupled cluster CCSD energy : -460.2581836826515769 Iter. 8: Coupled cluster CCSD energy : -460.2581836502161536 Iter. 9: Coupled cluster CCSD energy : -460.2581836564023092 CCSD energy converged to within 0.10D-07 is -460.258183656402 Final 2-norm of the CC vector function: 2.53408085D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -460.0870581481 Total RSTAR energy: -460.2434363107 Total CCSD energy: -460.2581836564 +--------------------------------------------+ ! 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 0.5078665759 13.8197525253 2 0.7939756991 21.6051778013 3 0.8118025396 22.0902708090 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -459.750317080462082 @@ 1 2 -459.464207957312340 @@ 1 3 -459.446381116755219 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.8198 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.1797 % Double Excitation Contribution : 3.8203 % ||T1||/||T2|| : 5.0176 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 | | 0.970302 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 5 4 | 34 25 | 586 | -0.054736 | | 1 1 1 1 | 1 1 5 5 | 33 33 | 561 | 0.070286 | | 1 1 1 1 | 3 1 5 5 | 35 33 | 628 | -0.066015 | | 2 1 2 1 | 2 1 2 4 | 45 25 | 1015 | 0.044584 | | 3 1 3 1 | 2 1 2 4 | 51 25 | 1300 | 0.044584 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9786 Printed all single excitations greater than 0.196142 Printed all double excitations greater than 0.039091 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 21.6052 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.6204 % Double Excitation Contribution : 10.3796 % ||T1||/||T2|| : 2.9384 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 4 | 25 | | -0.373162 | | 1 1 | 2 5 | 34 | | 0.785277 | | 2 2 | 2 2 | 45 | | 0.223197 | | 3 3 | 2 2 | 51 | | 0.223197 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 5 5 | 34 33 | 594 | 0.115838 | | 1 1 2 2 | 1 1 2 2 | 24 24 | 1678 | -0.098296 | | 1 1 2 2 | 2 1 2 2 | 25 24 | 1702 | -0.085683 | | 1 1 3 3 | 1 1 2 2 | 26 26 | 2290 | -0.098296 | | 1 1 3 3 | 2 1 2 2 | 27 26 | 2316 | -0.085683 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9502 Printed all single excitations greater than 0.189336 Printed all double excitations greater than 0.064435 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 22.0903 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 77.7113 % Double Excitation Contribution : 22.2887 % ||T1||/||T2|| : 1.8672 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 4 | 25 | | 0.688526 | | 1 1 | 2 5 | 34 | | 0.484060 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 5 5 | 33 33 | 561 | -0.109713 | | 1 1 1 1 | 2 1 5 5 | 34 33 | 594 | -0.113959 | | 1 1 2 2 | 1 1 2 2 | 24 24 | 1678 | 0.174532 | | 1 1 2 2 | 2 1 2 2 | 25 24 | 1702 | 0.150949 | | 1 1 3 3 | 1 1 2 2 | 26 26 | 2290 | 0.174532 | | 1 1 3 3 | 2 1 2 2 | 27 26 | 2316 | 0.150949 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9165 Printed all single excitations greater than 0.176308 Printed all double excitations greater than 0.094422 -------------------------- 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 0.4179884953 11.3740455417 2 0.6936244618 18.8744817270 3 0.7475172151 20.3409781443 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -459.840195161076338 @@ 1 2 -459.564559194619051 @@ 1 3 -459.510666441279454 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.3740 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2467 % Double Excitation Contribution (+/-): 0.1446 % / 0.6086 % ||T1||/||T2|| : 11.4785 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 | | 0.954229 | | 1 1 | 2 5 | 34 | | 0.235280 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 5 4 | 33 25 | (-) 553 | -0.019750 | | 1 1 1 1 | 2 1 5 4 | 34 25 | (-) 586 | -0.026510 | | 2 1 2 1 | 2 1 2 4 | 45 25 | (-) 1015 | 0.021225 | | 3 1 3 1 | 2 1 2 4 | 51 25 | (-) 1300 | 0.021225 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9838 Printed all single excitations greater than 0.199245 Printed all double excitations greater than 0.017358 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.8745 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2219 % Double Excitation Contribution (+/-): 0.1311 % / 0.6469 % ||T1||/||T2|| : 11.2926 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 | | -0.233423 | | 1 1 | 2 5 | 34 | | 0.945988 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 2 5 4 | 33 26 | (-) 554 | -0.024015 | | 1 1 1 1 | 2 2 5 4 | 34 26 | (-) 587 | -0.022439 | | 1 1 1 1 | 3 2 5 5 | 35 34 | (-) 629 | -0.018095 | | 2 1 2 1 | 2 2 2 4 | 45 26 | (-) 1016 | 0.021954 | | 3 1 3 1 | 2 2 2 4 | 51 26 | (-) 1301 | 0.021954 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9756 Printed all single excitations greater than 0.199220 Printed all double excitations greater than 0.017642 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 20.3410 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1809 % Double Excitation Contribution (+/-): 0.1035 % / 0.7156 % ||T1||/||T2|| : 11.0039 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 4 | 25 | | 0.471860 | | 2 2 | 1 2 | 44 | | 0.584916 | | 3 3 | 1 2 | 50 | | 0.584916 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 5 5 | 34 33 | (-) 594 | -0.026381 | | 2 1 2 1 | 2 1 2 5 | 45 33 | (-) 1023 | 0.022756 | | 3 1 3 1 | 2 1 2 5 | 51 33 | (-) 1308 | 0.022756 | | 1 1 2 2 | 5 1 2 2 | 28 24 | (-) 1780 | -0.021796 | | 4 1 3 2 | 1 1 2 2 | 33 24 | (-) 1930 | 0.021796 | | 1 4 3 2 | 1 1 2 2 | 26 17 | (-) 2281 | -0.021796 | | 1 1 3 3 | 5 1 2 2 | 30 26 | (-) 2400 | 0.021796 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9542 Printed all single excitations greater than 0.199179 Printed all double excitations greater than 0.018101 ******************************************************************************* -------------------------- 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 0.3241216496 8.8197987377 2 0.6126449993 16.6709184616 3 0.8164506730 22.2167529524 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -459.934062006813292 @@ 2 2 -459.645538657053123 @@ 2 3 -459.441732983370059 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.8198 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.1379 % Double Excitation Contribution : 3.8621 % ||T1||/||T2|| : 4.9892 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 | | 0.967656 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 6 3 5 | 8 38 | 1229 | 0.085591 | | 2 1 1 1 | 1 6 4 5 | 10 38 | 1231 | -0.040363 | | 1 1 2 1 | 4 6 1 5 | 19 38 | 1240 | 0.047600 | | 4 1 3 1 | 1 5 2 5 | 33 37 | 1221 | 0.063384 | | 2 2 1 2 | 1 1 4 2 | 10 44 | 1429 | -0.039385 | | 2 3 1 3 | 3 3 2 2 | 6 52 | 1689 | 0.039385 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9771 Printed all single excitations greater than 0.196100 Printed all double excitations greater than 0.039305 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.6709 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.0818 % Double Excitation Contribution : 3.9182 % ||T1||/||T2|| : 4.9520 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 | | 0.965230 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 8 2 5 | 5 40 | 1292 | 0.052190 | | 1 1 2 1 | 5 7 1 5 | 20 39 | 1274 | 0.064732 | | 1 1 2 1 | 4 7 2 5 | 27 39 | 1281 | 0.059519 | | 1 1 2 1 | 5 7 2 5 | 28 39 | 1282 | 0.048416 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9718 Printed all single excitations greater than 0.196043 Printed all double excitations greater than 0.039589 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 22.2168 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.9349 % Double Excitation Contribution : 5.0651 % ||T1||/||T2|| : 4.3293 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 | | 0.968208 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 6 3 5 | 8 38 | 1229 | -0.097811 | | 2 1 1 1 | 3 6 3 5 | 9 38 | 1230 | -0.052786 | | 1 2 2 2 | 1 1 2 1 | 24 41 | 1344 | 0.048923 | | 1 2 2 2 | 2 1 2 1 | 25 41 | 1345 | 0.049249 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9770 Printed all single excitations greater than 0.194869 Printed all double excitations greater than 0.045012 ******************************************************************************* -------------------------- 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 0.3010241975 8.1912850955 2 0.5827830787 15.8583342651 3 0.7890654790 21.4715639168 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -459.957159458869967 @@ 2 2 -459.675400577719131 @@ 2 3 -459.469118177368898 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.1913 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0518 % Double Excitation Contribution (+/-): 0.1601 % / 0.7881 % ||T1||/||T2|| : 10.2209 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 | | 0.971819 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 6 3 5 | 8 38 | (-) 1229 | -0.037589 | | 2 1 1 1 | 1 6 4 5 | 10 38 | (-) 1231 | 0.019701 | | 1 1 2 1 | 4 6 1 5 | 19 38 | (-) 1240 | -0.027670 | | 2 2 1 2 | 1 1 4 2 | 10 44 | (-) 1429 | -0.019570 | | 2 3 1 3 | 3 3 2 2 | 6 52 | (-) 1689 | 0.019570 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9735 Printed all single excitations greater than 0.199050 Printed all double excitations greater than 0.019475 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.8583 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0224 % Double Excitation Contribution (+/-): 0.1688 % / 0.8088 % ||T1||/||T2|| : 10.0644 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 | | 0.971788 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 4 7 1 5 | 19 39 | (-) 1273 | -0.022477 | | 1 1 2 1 | 4 7 2 5 | 27 39 | (+) 1281 | 0.022043 | | 1 1 2 1 | 4 7 2 5 | 27 39 | (-) 1281 | -0.028540 | | 1 1 2 1 | 5 7 2 5 | 28 39 | (-) 1282 | -0.026052 | | 2 2 1 2 | 2 1 4 2 | 11 44 | (-) 1430 | -0.020268 | | 2 3 1 3 | 1 3 3 2 | 7 52 | (-) 1690 | 0.020268 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9735 Printed all single excitations greater than 0.199020 Printed all double excitations greater than 0.019775 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 21.4716 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5799 % Double Excitation Contribution (+/-): 0.1372 % / 1.2829 % ||T1||/||T2|| : 8.3318 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 | | 0.975661 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 6 3 5 | 8 38 | (-) 1229 | 0.062906 | | 2 1 1 1 | 3 6 3 5 | 9 38 | (-) 1230 | 0.030977 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9782 Printed all single excitations greater than 0.198575 Printed all double excitations greater than 0.023833 ******************************************************************************* -------------------------- 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 0.3241216496 8.8197987377 2 0.6126449993 16.6709184616 3 0.8164506730 22.2167529524 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -459.934062006813292 @@ 3 2 -459.645538657053123 @@ 3 3 -459.441732983370059 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.8198 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.1379 % Double Excitation Contribution : 3.8621 % ||T1||/||T2|| : 4.9892 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 | | 0.967656 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 7 2 2 4 | 32 26 | 857 | 0.039385 | | 3 2 1 2 | 2 1 2 1 | 5 41 | 1325 | 0.063384 | | 3 2 1 2 | 1 1 5 1 | 13 41 | 1333 | 0.085591 | | 3 2 1 2 | 3 1 5 1 | 15 41 | 1335 | -0.040363 | | 1 2 3 2 | 5 1 2 1 | 30 41 | 1350 | 0.047600 | | 3 3 1 3 | 3 1 5 1 | 15 47 | 1533 | 0.039385 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9771 Printed all single excitations greater than 0.196100 Printed all double excitations greater than 0.039305 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.6709 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.0818 % Double Excitation Contribution : 3.9182 % ||T1||/||T2|| : 4.9520 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 | | 0.965230 | +-----------------------------------------------------------------------------+ | 4 2 2 2 | 1 3 1 1 | 16 43 | 1402 | 0.052190 | | 1 2 3 2 | 8 2 1 1 | 25 42 | 1378 | 0.064732 | | 1 2 3 2 | 7 2 2 1 | 32 42 | 1385 | 0.059519 | | 1 2 3 2 | 8 2 2 1 | 33 42 | 1386 | 0.048416 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9718 Printed all single excitations greater than 0.196043 Printed all double excitations greater than 0.039589 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 22.2168 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.9349 % Double Excitation Contribution : 5.0651 % ||T1||/||T2|| : 4.3293 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 | | 0.968208 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 1 1 5 1 | 13 41 | 1333 | -0.097811 | | 3 2 1 2 | 2 1 5 1 | 14 41 | 1334 | -0.052786 | | 3 2 1 2 | 2 2 1 2 | 2 45 | 1454 | 0.048923 | | 3 2 1 2 | 3 2 1 2 | 3 45 | 1455 | 0.049249 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9770 Printed all single excitations greater than 0.194869 Printed all double excitations greater than 0.045012 ******************************************************************************* -------------------------- 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 0.3010241975 8.1912850955 2 0.5827830787 15.8583342651 3 0.7890654790 21.4715639168 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -459.957159458869967 @@ 3 2 -459.675400577719131 @@ 3 3 -459.469118177368898 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.1913 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0518 % Double Excitation Contribution (+/-): 0.1601 % / 0.7881 % ||T1||/||T2|| : 10.2209 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 | | 0.971819 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 7 2 2 4 | 32 26 | (-) 857 | 0.019570 | | 3 2 1 2 | 1 1 5 1 | 13 41 | (-) 1333 | -0.037589 | | 3 2 1 2 | 3 1 5 1 | 15 41 | (-) 1335 | 0.019701 | | 1 2 3 2 | 5 1 2 1 | 30 41 | (-) 1350 | -0.027670 | | 3 3 1 3 | 3 1 5 1 | 15 47 | (-) 1533 | 0.019570 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9735 Printed all single excitations greater than 0.199050 Printed all double excitations greater than 0.019475 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.8583 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0224 % Double Excitation Contribution (+/-): 0.1688 % / 0.8088 % ||T1||/||T2|| : 10.0644 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 | | 0.971788 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 8 2 2 4 | 33 26 | (-) 858 | 0.020268 | | 1 2 3 2 | 7 2 1 1 | 24 42 | (-) 1377 | -0.022477 | | 1 2 3 2 | 7 2 2 1 | 32 42 | (+) 1385 | 0.022043 | | 1 2 3 2 | 7 2 2 1 | 32 42 | (-) 1385 | -0.028540 | | 1 2 3 2 | 8 2 2 1 | 33 42 | (-) 1386 | -0.026052 | | 4 3 2 3 | 1 1 1 1 | 16 47 | (-) 1534 | 0.020268 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9735 Printed all single excitations greater than 0.199020 Printed all double excitations greater than 0.019775 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 21.4716 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5799 % Double Excitation Contribution (+/-): 0.1372 % / 1.2829 % ||T1||/||T2|| : 8.3318 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 | | 0.975661 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 1 1 5 1 | 13 41 | (-) 1333 | 0.062906 | | 3 2 1 2 | 2 1 5 1 | 14 41 | (-) 1334 | 0.030977 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9782 Printed all single excitations greater than 0.198575 Printed all double excitations greater than 0.023833 ******************************************************************************* -------------------------- 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 0.8489070373 23.0999355494 2 0.8492907740 23.1103775568 3 0.8885273844 24.1780600383 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -459.409276619142531 @@ 4 2 -459.408892882421640 @@ 4 3 -459.369656271992142 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 23.0999 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.7956 % Double Excitation Contribution : 9.2044 % ||T1||/||T2|| : 3.1408 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 | | 0.673639 | | 3 2 | 1 2 | 9 | | 0.673639 | +-----------------------------------------------------------------------------+ | 1 1 3 2 | 7 3 1 2 | 24 26 | 849 | -0.214029 | | 1 1 3 2 | 8 3 1 2 | 25 26 | 850 | -0.086843 | | 1 1 3 2 | 7 4 1 2 | 24 27 | 882 | -0.086843 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9841 Printed all single excitations greater than 0.190573 Printed all double excitations greater than 0.060678 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 23.1104 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9507 % Double Excitation Contribution : 3.0493 % ||T1||/||T2|| : 5.6386 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 | | 0.696150 | | 3 2 | 1 2 | 9 | | -0.696150 | +-----------------------------------------------------------------------------+ | 1 2 3 1 | 3 1 2 4 | 28 10 | 325 | 0.036411 | | 1 2 3 1 | 8 1 2 4 | 33 10 | 330 | -0.036411 | | 3 1 1 2 | 1 2 4 1 | 10 17 | 538 | 0.036411 | | 3 1 1 2 | 1 7 4 2 | 10 30 | 967 | 0.036411 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9872 Printed all single excitations greater than 0.196927 Printed all double excitations greater than 0.034925 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 24.1781 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 15.8771 % Double Excitation Contribution : 84.1229 % ||T1||/||T2|| : 0.4344 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 | | 0.217928 | | 2 3 | 2 2 | 16 | | -0.178374 | | 3 2 | 1 2 | 9 | | 0.217928 | | 3 2 | 2 2 | 10 | | -0.178374 | +-----------------------------------------------------------------------------+ | 1 1 3 2 | 7 3 1 2 | 24 26 | 849 | 0.805537 | | 1 1 3 2 | 8 3 1 2 | 25 26 | 850 | 0.255461 | | 1 1 3 2 | 7 4 1 2 | 24 27 | 882 | 0.255461 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9685 Printed all single excitations greater than 0.079692 Printed all double excitations greater than 0.183437 ******************************************************************************* -------------------------- 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 0.8138903175 22.1470821341 2 0.8268743029 22.5003943493 3 0.8559765230 23.2923060416 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -459.444293338906448 @@ 4 2 -459.431309353512518 @@ 4 3 -459.402207133420461 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 22.1471 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3330 % Double Excitation Contribution (+/-): 0.0999 % / 0.5672 % ||T1||/||T2|| : 12.2032 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 | | 0.703552 | | 3 2 | 1 2 | 9 | | 0.703552 | +-----------------------------------------------------------------------------+ | 1 2 3 1 | 8 1 2 4 | 33 10 | (-) 330 | -0.017447 | | 3 1 1 2 | 1 2 4 1 | 10 17 | (-) 538 | 0.017447 | | 1 1 3 2 | 3 3 2 2 | 28 26 | (-) 853 | -0.017132 | | 1 1 3 2 | 7 7 1 2 | 24 30 | (-) 981 | -0.017132 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9956 Printed all single excitations greater than 0.199332 Printed all double excitations greater than 0.016334 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 22.5004 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 50.0611 % Double Excitation Contribution (+/-): 0.3505 % / 49.5883 % ||T1||/||T2|| : 1.0012 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 | | -0.493097 | | 3 2 | 1 2 | 9 | | 0.493097 | +-----------------------------------------------------------------------------+ | 1 1 3 2 | 7 3 1 2 | 24 26 | (-) 849 | -0.611196 | | 1 1 3 2 | 8 3 1 2 | 25 26 | (-) 850 | -0.204566 | | 1 1 3 2 | 7 4 1 2 | 24 27 | (-) 882 | -0.204566 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9714 Printed all single excitations greater than 0.141508 Printed all double excitations greater than 0.141335 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 23.2923 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.8123 % Double Excitation Contribution (+/-): 0.2342 % / 3.9534 % ||T1||/||T2|| : 4.7833 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 | | -0.690561 | | 3 2 | 1 2 | 9 | | 0.690561 | +-----------------------------------------------------------------------------+ | 1 1 3 2 | 7 3 1 2 | 24 26 | (-) 849 | 0.163829 | | 1 1 3 2 | 8 3 1 2 | 25 26 | (-) 850 | 0.042832 | | 1 1 3 2 | 7 4 1 2 | 24 27 | (-) 882 | 0.042832 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9921 Printed all single excitations greater than 0.195768 Printed all double excitations greater than 0.040928 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 : -460.2581836564023092 Iter. 1: Coupled cluster CC3 energy : -460.2605228008903282 Iter. 2: Coupled cluster CC3 energy : -460.2606804032416221 Iter. 3: Coupled cluster CC3 energy : -460.2607231880784866 Iter. 4: Coupled cluster CC3 energy : -460.2607232496570759 Iter. 5: Coupled cluster CC3 energy : -460.2607221043522259 Iter. 6: Coupled cluster CC3 energy : -460.2607219078859657 Iter. 7: Coupled cluster CC3 energy : -460.2607218363409061 Iter. 8: Coupled cluster CC3 energy : -460.2607218409561369 CC3 energy converged to within 0.10D-07 is -460.260721840956 Final 2-norm of the CC vector function: 2.36082516D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -460.0870581481 Total RSTAR energy: -460.2581836564 Total CC3 energy: -460.2607218410 +--------------------------------------------+ ! 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= 0.811803 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5058383970 13.7645629676 2 0.7769338758 21.1414462011 3 0.7985216338 21.7288789780 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -459.754883444005600 @@ 1 2 -459.483787965120712 @@ 1 3 -459.462200207130650 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.7646 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.6550 % Double Excitation Contribution : 4.3450 % ||T1||/||T2|| : 4.6920 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 | | 0.967524 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 5 4 | 34 25 | 586 | -0.057918 | | 1 1 1 1 | 1 1 5 5 | 33 33 | 561 | 0.080583 | | 1 1 1 1 | 3 1 5 5 | 35 33 | 628 | -0.069640 | | 2 1 2 1 | 2 1 2 4 | 45 25 | 1015 | 0.046870 | | 3 1 3 1 | 2 1 2 4 | 51 25 | 1300 | 0.046870 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9773 Printed all single excitations greater than 0.195607 Printed all double excitations greater than 0.041689 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 21.1414 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 58.6461 % Double Excitation Contribution : 41.3539 % ||T1||/||T2|| : 1.1909 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 4 | 25 | | -0.621426 | | 1 1 | 2 5 | 34 | | 0.318050 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 5 5 | 34 33 | 594 | 0.174718 | | 1 1 2 2 | 1 1 2 2 | 24 24 | 1678 | -0.294435 | | 1 1 2 2 | 2 1 2 2 | 25 24 | 1702 | -0.214355 | | 1 1 3 3 | 1 1 2 2 | 26 26 | 2290 | -0.294435 | | 1 1 3 3 | 2 1 2 2 | 27 26 | 2316 | -0.214355 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.8849 Printed all single excitations greater than 0.153161 Printed all double excitations greater than 0.128614 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 21.7289 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.0130 % Double Excitation Contribution : 8.9870 % ||T1||/||T2|| : 3.1823 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 4 | 25 | | 0.210583 | | 1 1 | 2 5 | 34 | | 0.882348 | | 2 2 | 2 2 | 45 | | 0.201416 | | 3 3 | 2 2 | 51 | | 0.201416 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 5 5 | 33 33 | 561 | -0.081984 | | 1 1 2 2 | 1 1 2 2 | 24 24 | 1678 | 0.113246 | | 1 1 2 2 | 2 1 2 2 | 25 24 | 1702 | 0.075600 | | 1 1 3 3 | 1 1 2 2 | 26 26 | 2290 | 0.113246 | | 1 1 3 3 | 2 1 2 2 | 27 26 | 2316 | 0.075600 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9736 Printed all single excitations greater than 0.190801 Printed all double excitations greater than 0.059957 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= 0.798522 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.505852 13.764934 2 0.777113 21.146324 3 0.798567 21.730103 Converged root to diff. -0.000045 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 3 -459.462155217039481 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.7649 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.6577 % Double Excitation Contribution : 4.3423 % ||T1||/||T2|| : 4.6936 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 | | 0.967540 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 5 4 | 34 25 | 586 | -0.057901 | | 1 1 1 1 | 1 1 5 5 | 33 33 | 561 | 0.080533 | | 1 1 1 1 | 3 1 5 5 | 35 33 | 628 | -0.069628 | | 2 1 2 1 | 2 1 2 4 | 45 25 | 1015 | 0.046861 | | 3 1 3 1 | 2 1 2 4 | 51 25 | 1300 | 0.046861 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9773 Printed all single excitations greater than 0.195610 Printed all double excitations greater than 0.041676 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 21.1463 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 58.8492 % Double Excitation Contribution : 41.1508 % ||T1||/||T2|| : 1.1959 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 4 | 25 | | -0.621336 | | 1 1 | 2 5 | 34 | | 0.320760 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 5 5 | 34 33 | 594 | 0.174643 | | 1 1 2 2 | 1 1 2 2 | 24 24 | 1678 | -0.293298 | | 1 1 2 2 | 2 1 2 2 | 25 24 | 1702 | -0.213851 | | 1 1 3 3 | 1 1 2 2 | 26 26 | 2290 | -0.293298 | | 1 1 3 3 | 2 1 2 2 | 27 26 | 2316 | -0.213851 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.8848 Printed all single excitations greater than 0.153426 Printed all double excitations greater than 0.128298 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 21.7301 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.9471 % Double Excitation Contribution : 9.0529 % ||T1||/||T2|| : 3.1696 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 4 | 25 | | 0.213047 | | 1 1 | 2 5 | 34 | | 0.881531 | | 2 2 | 2 2 | 45 | | 0.201041 | | 3 3 | 2 2 | 51 | | 0.201041 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 5 5 | 33 33 | 561 | -0.082268 | | 1 1 2 2 | 1 1 2 2 | 24 24 | 1678 | 0.113895 | | 1 1 2 2 | 2 1 2 2 | 25 24 | 1702 | 0.076231 | | 1 1 3 3 | 1 1 2 2 | 26 26 | 2290 | 0.113894 | | 1 1 3 3 | 2 1 2 2 | 27 26 | 2316 | 0.076231 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9735 Printed all single excitations greater than 0.190732 Printed all double excitations greater than 0.060176 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= 0.777113 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.505874 13.765526 2 0.777394 21.153971 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= 0.777394 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.505874 13.765522 2 0.777392 21.153907 Converged root to diff. 0.000002 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -459.483330025779139 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.7655 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.6623 % Double Excitation Contribution : 4.3377 % ||T1||/||T2|| : 4.6961 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 | | 0.967565 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 5 4 | 34 25 | 586 | -0.057876 | | 1 1 1 1 | 1 1 5 5 | 33 33 | 561 | 0.080448 | | 1 1 1 1 | 3 1 5 5 | 35 33 | 628 | -0.069603 | | 2 1 2 1 | 2 1 2 4 | 45 25 | 1015 | 0.046843 | | 3 1 3 1 | 2 1 2 4 | 51 25 | 1300 | 0.046843 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9774 Printed all single excitations greater than 0.195614 Printed all double excitations greater than 0.041654 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 21.1539 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 59.1753 % Double Excitation Contribution : 40.8247 % ||T1||/||T2|| : 1.2040 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 4 | 25 | | -0.621176 | | 1 1 | 2 5 | 34 | | 0.325067 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 5 5 | 34 33 | 594 | 0.174591 | | 1 1 2 2 | 1 1 2 2 | 24 24 | 1678 | -0.291458 | | 1 1 2 2 | 2 1 2 2 | 25 24 | 1702 | -0.212999 | | 1 1 3 3 | 1 1 2 2 | 26 26 | 2290 | -0.291458 | | 1 1 3 3 | 2 1 2 2 | 27 26 | 2316 | -0.212999 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.8847 Printed all single excitations greater than 0.153851 Printed all double excitations greater than 0.127788 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.505874 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.506129 13.772482 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.506129 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.506129 13.772479 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 -459.754592548736014 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.7725 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.7142 % Double Excitation Contribution : 4.2858 % ||T1||/||T2|| : 4.7258 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 33 | | 0.967845 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 5 4 | 34 25 | 586 | -0.057590 | | 1 1 1 1 | 1 1 5 5 | 33 33 | 561 | 0.079345 | | 1 1 1 1 | 3 1 5 5 | 35 33 | 628 | -0.069334 | | 2 1 2 1 | 2 1 2 4 | 45 25 | 1015 | 0.046651 | | 3 1 3 1 | 2 1 2 4 | 51 25 | 1300 | 0.046651 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9775 Printed all single excitations greater than 0.195667 Printed all double excitations greater than 0.041404 -------------------------- 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= 0.747517 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4173194393 11.3558396010 2 0.6923839402 18.8407254171 3 0.7456699895 20.2907125783 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -459.843402401657727 @@ 1 2 -459.568337900775020 @@ 1 3 -459.515051851447822 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.3558 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1756 % Double Excitation Contribution (+/-): 0.1552 % / 0.6691 % ||T1||/||T2|| : 10.9683 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 | | 0.954096 | | 1 1 | 2 5 | 34 | | 0.234454 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 5 4 | 33 25 | (-) 553 | -0.021722 | | 1 1 1 1 | 2 1 5 4 | 34 25 | (-) 586 | -0.028139 | | 2 1 2 1 | 2 1 2 4 | 45 25 | (-) 1015 | 0.022108 | | 3 1 3 1 | 2 1 2 4 | 51 25 | (-) 1300 | 0.022108 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9836 Printed all single excitations greater than 0.199174 Printed all double excitations greater than 0.018159 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.8407 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1456 % Double Excitation Contribution (+/-): 0.1440 % / 0.7104 % ||T1||/||T2|| : 10.7719 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 | | -0.231761 | | 1 1 | 2 5 | 34 | | 0.945094 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 2 5 4 | 33 26 | (-) 554 | -0.026119 | | 1 1 1 1 | 2 2 5 4 | 34 26 | (-) 587 | -0.023442 | | 1 1 1 1 | 3 2 5 5 | 35 34 | (-) 629 | -0.018829 | | 2 1 2 1 | 2 2 2 4 | 45 26 | (-) 1016 | 0.022684 | | 3 1 3 1 | 2 2 2 4 | 51 26 | (-) 1301 | 0.022684 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9744 Printed all single excitations greater than 0.199144 Printed all double excitations greater than 0.018487 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 20.2907 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0235 % Double Excitation Contribution (+/-): 0.1140 % / 0.8625 % ||T1||/||T2|| : 10.0702 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 4 | 25 | | 0.473739 | | 2 2 | 1 2 | 44 | | 0.583450 | | 3 3 | 1 2 | 50 | | 0.583450 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 5 5 | 34 33 | (-) 594 | -0.030509 | | 2 1 2 1 | 2 1 2 5 | 45 33 | (-) 1023 | 0.024868 | | 3 1 3 1 | 2 1 2 5 | 51 33 | (-) 1308 | 0.024868 | | 1 1 2 2 | 5 1 2 2 | 28 24 | (-) 1780 | -0.023842 | | 4 1 3 2 | 1 1 2 2 | 33 24 | (-) 1930 | 0.023842 | | 1 4 3 2 | 1 1 2 2 | 26 17 | (-) 2281 | -0.023842 | | 1 1 3 3 | 5 1 2 2 | 30 26 | (-) 2400 | 0.023842 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9538 Printed all single excitations greater than 0.199021 Printed all double excitations greater than 0.019763 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= 0.745670 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.417319 11.355840 2 0.692384 18.840736 3 0.745670 20.290722 Converged root to diff. -0.000000 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 3 -459.515051522696183 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.3558 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1756 % Double Excitation Contribution (+/-): 0.1552 % / 0.6691 % ||T1||/||T2|| : 10.9683 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 | | 0.954097 | | 1 1 | 2 5 | 34 | | 0.234453 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 5 4 | 33 25 | (-) 553 | -0.021722 | | 1 1 1 1 | 2 1 5 4 | 34 25 | (-) 586 | -0.028139 | | 2 1 2 1 | 2 1 2 4 | 45 25 | (-) 1015 | 0.022108 | | 3 1 3 1 | 2 1 2 4 | 51 25 | (-) 1300 | 0.022108 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9836 Printed all single excitations greater than 0.199174 Printed all double excitations greater than 0.018159 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.8407 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1456 % Double Excitation Contribution (+/-): 0.1440 % / 0.7104 % ||T1||/||T2|| : 10.7719 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 | | -0.231760 | | 1 1 | 2 5 | 34 | | 0.945094 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 2 5 4 | 33 26 | (-) 554 | -0.026119 | | 1 1 1 1 | 2 2 5 4 | 34 26 | (-) 587 | -0.023442 | | 1 1 1 1 | 3 2 5 5 | 35 34 | (-) 629 | -0.018829 | | 2 1 2 1 | 2 2 2 4 | 45 26 | (-) 1016 | 0.022684 | | 3 1 3 1 | 2 2 2 4 | 51 26 | (-) 1301 | 0.022684 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9744 Printed all single excitations greater than 0.199144 Printed all double excitations greater than 0.018487 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 20.2907 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0235 % Double Excitation Contribution (+/-): 0.1140 % / 0.8625 % ||T1||/||T2|| : 10.0702 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 4 | 25 | | 0.473740 | | 2 2 | 1 2 | 44 | | 0.583450 | | 3 3 | 1 2 | 50 | | 0.583450 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 5 5 | 34 33 | (-) 594 | -0.030508 | | 2 1 2 1 | 2 1 2 5 | 45 33 | (-) 1023 | 0.024868 | | 3 1 3 1 | 2 1 2 5 | 51 33 | (-) 1308 | 0.024868 | | 1 1 2 2 | 5 1 2 2 | 28 24 | (-) 1780 | -0.023842 | | 4 1 3 2 | 1 1 2 2 | 33 24 | (-) 1930 | 0.023842 | | 1 4 3 2 | 1 1 2 2 | 26 17 | (-) 2281 | -0.023842 | | 1 1 3 3 | 5 1 2 2 | 30 26 | (-) 2400 | 0.023842 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9538 Printed all single excitations greater than 0.199021 Printed all double excitations greater than 0.019763 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= 0.692384 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.417346 11.356572 2 0.692421 18.841720 Converged root to diff. -0.000036 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -459.568301334135640 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.3566 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1768 % Double Excitation Contribution (+/-): 0.1550 % / 0.6682 % ||T1||/||T2|| : 10.9761 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 | | 0.954103 | | 1 1 | 2 5 | 34 | | 0.234461 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 5 4 | 33 25 | (-) 553 | -0.021688 | | 1 1 1 1 | 2 1 5 4 | 34 25 | (-) 586 | -0.028114 | | 2 1 2 1 | 2 1 2 4 | 45 25 | (-) 1015 | 0.022093 | | 3 1 3 1 | 2 1 2 4 | 51 25 | (-) 1300 | 0.022093 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9836 Printed all single excitations greater than 0.199175 Printed all double excitations greater than 0.018146 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.8417 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1468 % Double Excitation Contribution (+/-): 0.1438 % / 0.7095 % ||T1||/||T2|| : 10.7798 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 | | -0.231785 | | 1 1 | 2 5 | 34 | | 0.945099 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 2 5 4 | 33 26 | (-) 554 | -0.026087 | | 1 1 1 1 | 2 2 5 4 | 34 26 | (-) 587 | -0.023429 | | 1 1 1 1 | 3 2 5 5 | 35 34 | (-) 629 | -0.018817 | | 2 1 2 1 | 2 2 2 4 | 45 26 | (-) 1016 | 0.022671 | | 3 1 3 1 | 2 2 2 4 | 51 26 | (-) 1301 | 0.022671 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9744 Printed all single excitations greater than 0.199145 Printed all double excitations greater than 0.018474 Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.417346 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.417483 11.360286 Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.417483 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.417483 11.360286 Converged root to diff. 0.000000 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -459.843239008978742 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.3603 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1832 % Double Excitation Contribution (+/-): 0.1541 % / 0.6627 % ||T1||/||T2|| : 11.0194 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 | | 0.954111 | | 1 1 | 2 5 | 34 | | 0.234537 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 5 4 | 33 25 | (-) 553 | -0.021487 | | 1 1 1 1 | 2 1 5 4 | 34 25 | (-) 586 | -0.027968 | | 2 1 2 1 | 2 1 2 4 | 45 25 | (-) 1015 | 0.022022 | | 3 1 3 1 | 2 1 2 4 | 51 25 | (-) 1300 | 0.022022 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9836 Printed all single excitations greater than 0.199182 Printed all double excitations greater than 0.018075 ******************************************************************************* -------------------------- 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= 0.816451 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3219588204 8.7609451606 2 0.6105576097 16.6141177006 3 0.8131011743 22.1256084544 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -459.938763020596639 @@ 2 2 -459.650164231228644 @@ 2 3 -459.447620666695286 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.7609 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.5490 % Double Excitation Contribution : 4.4510 % ||T1||/||T2|| : 4.6332 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 | | 0.964152 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 6 3 5 | 8 38 | 1229 | 0.099800 | | 2 1 1 1 | 1 6 4 5 | 10 38 | 1231 | -0.043185 | | 1 1 2 1 | 4 6 1 5 | 19 38 | 1240 | 0.050169 | | 4 1 3 1 | 1 5 2 5 | 33 37 | 1221 | 0.067927 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9739 Printed all single excitations greater than 0.195498 Printed all double excitations greater than 0.042195 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.6141 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.5404 % Double Excitation Contribution : 4.4596 % ||T1||/||T2|| : 4.6286 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 | | 0.962330 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 8 2 5 | 5 40 | 1292 | 0.055305 | | 1 1 2 1 | 5 7 1 5 | 20 39 | 1274 | 0.068193 | | 1 1 2 1 | 4 7 2 5 | 27 39 | 1281 | 0.069118 | | 1 1 2 1 | 5 7 2 5 | 28 39 | 1282 | 0.053323 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9703 Printed all single excitations greater than 0.195490 Printed all double excitations greater than 0.042235 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 22.1256 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.0340 % Double Excitation Contribution : 7.9660 % ||T1||/||T2|| : 3.3990 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 | | 0.952387 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 6 3 5 | 8 38 | 1229 | -0.174341 | | 2 1 1 1 | 3 6 3 5 | 9 38 | 1230 | -0.074072 | | 1 1 2 1 | 4 7 2 5 | 27 39 | 1281 | -0.058046 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9728 Printed all single excitations greater than 0.191869 Printed all double excitations greater than 0.056448 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= 0.813101 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.321961 8.761005 2 0.610559 16.614156 3 0.813107 22.125776 Converged root to diff. -0.000006 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 3 -459.447614506269019 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.7610 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.5490 % Double Excitation Contribution : 4.4510 % ||T1||/||T2|| : 4.6332 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 | | 0.964153 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 6 3 5 | 8 38 | 1229 | 0.099799 | | 2 1 1 1 | 1 6 4 5 | 10 38 | 1231 | -0.043185 | | 1 1 2 1 | 4 6 1 5 | 19 38 | 1240 | 0.050169 | | 4 1 3 1 | 1 5 2 5 | 33 37 | 1221 | 0.067927 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9739 Printed all single excitations greater than 0.195498 Printed all double excitations greater than 0.042195 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.6142 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.5404 % Double Excitation Contribution : 4.4596 % ||T1||/||T2|| : 4.6286 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 | | 0.962331 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 8 2 5 | 5 40 | 1292 | 0.055305 | | 1 1 2 1 | 5 7 1 5 | 20 39 | 1274 | 0.068194 | | 1 1 2 1 | 4 7 2 5 | 27 39 | 1281 | 0.069118 | | 1 1 2 1 | 5 7 2 5 | 28 39 | 1282 | 0.053323 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9703 Printed all single excitations greater than 0.195490 Printed all double excitations greater than 0.042235 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 22.1258 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.0340 % Double Excitation Contribution : 7.9660 % ||T1||/||T2|| : 3.3990 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 | | 0.952387 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 6 3 5 | 8 38 | 1229 | -0.174341 | | 2 1 1 1 | 3 6 3 5 | 9 38 | 1230 | -0.074072 | | 1 1 2 1 | 4 7 2 5 | 27 39 | 1281 | -0.058046 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9728 Printed all single excitations greater than 0.191869 Printed all double excitations greater than 0.056448 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= 0.610559 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.322136 8.765758 2 0.610711 16.618290 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= 0.610711 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.322136 8.765756 2 0.610711 16.618288 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 -459.650010977179988 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.7658 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.5955 % Double Excitation Contribution : 4.4045 % ||T1||/||T2|| : 4.6587 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 | | 0.964431 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 6 3 5 | 8 38 | 1229 | 0.098595 | | 2 1 1 1 | 1 6 4 5 | 10 38 | 1231 | -0.043019 | | 1 1 2 1 | 4 6 1 5 | 19 38 | 1240 | 0.049964 | | 4 1 3 1 | 1 5 2 5 | 33 37 | 1221 | 0.067618 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9740 Printed all single excitations greater than 0.195546 Printed all double excitations greater than 0.041974 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.6183 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.5828 % Double Excitation Contribution : 4.4172 % ||T1||/||T2|| : 4.6517 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 | | 0.962565 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 8 2 5 | 5 40 | 1292 | 0.055075 | | 1 1 2 1 | 5 7 1 5 | 20 39 | 1274 | 0.067995 | | 1 1 2 1 | 4 7 2 5 | 27 39 | 1281 | 0.068352 | | 1 1 2 1 | 5 7 2 5 | 28 39 | 1282 | 0.053031 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9704 Printed all single excitations greater than 0.195533 Printed all double excitations greater than 0.042035 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.322136 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.322362 8.771913 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.322362 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.322362 8.771909 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 -459.938360094642519 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.7719 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.6490 % Double Excitation Contribution : 4.3510 % ||T1||/||T2|| : 4.6886 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 | | 0.964751 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 6 3 5 | 8 38 | 1229 | 0.097224 | | 2 1 1 1 | 1 6 4 5 | 10 38 | 1231 | -0.042819 | | 1 1 2 1 | 4 6 1 5 | 19 38 | 1240 | 0.049727 | | 4 1 3 1 | 1 5 2 5 | 33 37 | 1221 | 0.067251 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9742 Printed all single excitations greater than 0.195601 Printed all double excitations greater than 0.041718 ******************************************************************************* -------------------------- 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= 0.789065 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2994354680 8.1480535646 2 0.5811651140 15.8143072053 3 0.7844198942 21.3451511228 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -459.961286373000405 @@ 2 2 -459.679556727000715 @@ 2 3 -459.476301946762760 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.1481 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9198 % Double Excitation Contribution (+/-): 0.1781 % / 0.9021 % ||T1||/||T2|| : 9.5695 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 | | 0.970602 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 6 3 5 | 8 38 | (-) 1229 | -0.043977 | | 2 1 1 1 | 1 6 4 5 | 10 38 | (-) 1231 | 0.021135 | | 1 1 2 1 | 4 6 1 5 | 19 38 | (-) 1240 | -0.029369 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9723 Printed all single excitations greater than 0.198917 Printed all double excitations greater than 0.020787 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.8143 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8557 % Double Excitation Contribution (+/-): 0.2050 % / 0.9393 % ||T1||/||T2|| : 9.2946 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 | | 0.970909 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 6 3 5 | 8 38 | (-) 1229 | 0.027098 | | 1 1 2 1 | 4 7 1 5 | 19 39 | (-) 1273 | -0.024069 | | 1 1 2 1 | 4 7 2 5 | 27 39 | (+) 1281 | 0.026629 | | 1 1 2 1 | 4 7 2 5 | 27 39 | (-) 1281 | -0.032512 | | 1 1 2 1 | 5 7 2 5 | 28 39 | (-) 1282 | -0.028847 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9729 Printed all single excitations greater than 0.198852 Printed all double excitations greater than 0.021394 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 21.3452 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.6051 % Double Excitation Contribution (+/-): 0.1466 % / 3.2483 % ||T1||/||T2|| : 5.3344 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 | | 0.964417 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 6 3 5 | 8 38 | (-) 1229 | 0.137785 | | 2 1 1 1 | 3 6 3 5 | 9 38 | (-) 1230 | 0.052312 | | 1 1 2 1 | 4 7 2 5 | 27 39 | (-) 1281 | 0.043312 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9766 Printed all single excitations greater than 0.196576 Printed all double excitations greater than 0.036851 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= 0.784420 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.299435 8.148037 2 0.581163 15.814260 3 0.784425 21.345293 Converged root to diff. -0.000005 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 3 -459.476296732760716 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.1480 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9198 % Double Excitation Contribution (+/-): 0.1781 % / 0.9021 % ||T1||/||T2|| : 9.5695 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 | | 0.970604 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 6 3 5 | 8 38 | (-) 1229 | -0.043977 | | 2 1 1 1 | 1 6 4 5 | 10 38 | (-) 1231 | 0.021135 | | 1 1 2 1 | 4 6 1 5 | 19 38 | (-) 1240 | -0.029369 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9723 Printed all single excitations greater than 0.198917 Printed all double excitations greater than 0.020787 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.8143 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8557 % Double Excitation Contribution (+/-): 0.2050 % / 0.9393 % ||T1||/||T2|| : 9.2947 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 | | 0.970912 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 6 3 5 | 8 38 | (-) 1229 | 0.027097 | | 1 1 2 1 | 4 7 1 5 | 19 39 | (-) 1273 | -0.024069 | | 1 1 2 1 | 4 7 2 5 | 27 39 | (+) 1281 | 0.026629 | | 1 1 2 1 | 4 7 2 5 | 27 39 | (-) 1281 | -0.032512 | | 1 1 2 1 | 5 7 2 5 | 28 39 | (-) 1282 | -0.028847 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9729 Printed all single excitations greater than 0.198852 Printed all double excitations greater than 0.021394 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 21.3453 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.6051 % Double Excitation Contribution (+/-): 0.1466 % / 3.2483 % ||T1||/||T2|| : 5.3344 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 | | 0.964417 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 6 3 5 | 8 38 | (-) 1229 | 0.137785 | | 2 1 1 1 | 3 6 3 5 | 9 38 | (-) 1230 | 0.052312 | | 1 1 2 1 | 4 7 2 5 | 27 39 | (-) 1281 | 0.043312 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9766 Printed all single excitations greater than 0.196576 Printed all double excitations greater than 0.036850 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= 0.581163 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.299580 8.151982 2 0.581290 15.817700 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= 0.581290 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.299580 8.151983 2 0.581290 15.817701 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 -459.679432021923105 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.1520 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9302 % Double Excitation Contribution (+/-): 0.1767 % / 0.8930 % ||T1||/||T2|| : 9.6166 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 | | 0.970705 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 6 3 5 | 8 38 | (-) 1229 | -0.043427 | | 2 1 1 1 | 1 6 4 5 | 10 38 | (-) 1231 | 0.021051 | | 1 1 2 1 | 4 6 1 5 | 19 38 | (-) 1240 | -0.029233 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9723 Printed all single excitations greater than 0.198927 Printed all double excitations greater than 0.020686 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.8177 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8698 % Double Excitation Contribution (+/-): 0.2018 % / 0.9284 % ||T1||/||T2|| : 9.3531 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 | | 0.971002 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 6 3 5 | 8 38 | (-) 1229 | 0.026337 | | 1 1 2 1 | 4 7 1 5 | 19 39 | (-) 1273 | -0.023972 | | 1 1 2 1 | 4 7 2 5 | 27 39 | (+) 1281 | 0.026226 | | 1 1 2 1 | 4 7 2 5 | 27 39 | (-) 1281 | -0.032205 | | 1 1 2 1 | 5 7 2 5 | 28 39 | (-) 1282 | -0.028662 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9730 Printed all single excitations greater than 0.198867 Printed all double excitations greater than 0.021262 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.299580 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.299759 8.156855 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.299759 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.299759 8.156855 Converged root to diff. -0.000000 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 1 -459.960962914149945 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.1569 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9420 % Double Excitation Contribution (+/-): 0.1752 % / 0.8828 % ||T1||/||T2|| : 9.6707 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 | | 0.970822 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 6 3 5 | 8 38 | (-) 1229 | -0.042802 | | 2 1 1 1 | 1 6 4 5 | 10 38 | (-) 1231 | 0.020952 | | 1 1 2 1 | 4 6 1 5 | 19 38 | (-) 1240 | -0.029086 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9724 Printed all single excitations greater than 0.198939 Printed all double excitations greater than 0.020571 ******************************************************************************* -------------------------- 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= 0.816451 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3219588204 8.7609451606 2 0.6105576097 16.6141177006 3 0.8131011743 22.1256084544 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -459.938763020596639 @@ 3 2 -459.650164231228644 @@ 3 3 -459.447620666695286 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.7609 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.5490 % Double Excitation Contribution : 4.4510 % ||T1||/||T2|| : 4.6332 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 | | 0.964152 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 2 1 2 1 | 5 41 | 1325 | 0.067927 | | 3 2 1 2 | 1 1 5 1 | 13 41 | 1333 | 0.099800 | | 3 2 1 2 | 3 1 5 1 | 15 41 | 1335 | -0.043185 | | 1 2 3 2 | 5 1 2 1 | 30 41 | 1350 | 0.050169 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9739 Printed all single excitations greater than 0.195498 Printed all double excitations greater than 0.042195 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.6141 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.5404 % Double Excitation Contribution : 4.4596 % ||T1||/||T2|| : 4.6286 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 | | 0.962330 | +-----------------------------------------------------------------------------+ | 4 2 2 2 | 1 3 1 1 | 16 43 | 1402 | 0.055305 | | 1 2 3 2 | 8 2 1 1 | 25 42 | 1378 | 0.068193 | | 1 2 3 2 | 7 2 2 1 | 32 42 | 1385 | 0.069118 | | 1 2 3 2 | 8 2 2 1 | 33 42 | 1386 | 0.053323 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9703 Printed all single excitations greater than 0.195490 Printed all double excitations greater than 0.042235 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 22.1256 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.0340 % Double Excitation Contribution : 7.9660 % ||T1||/||T2|| : 3.3990 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 | | 0.952387 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 1 1 5 1 | 13 41 | 1333 | -0.174341 | | 3 2 1 2 | 2 1 5 1 | 14 41 | 1334 | -0.074072 | | 1 2 3 2 | 7 2 2 1 | 32 42 | 1385 | -0.058046 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9728 Printed all single excitations greater than 0.191869 Printed all double excitations greater than 0.056448 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= 0.813101 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.321961 8.761005 2 0.610559 16.614156 3 0.813107 22.125776 Converged root to diff. -0.000006 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 3 -459.447614506269019 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.7610 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.5490 % Double Excitation Contribution : 4.4510 % ||T1||/||T2|| : 4.6332 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 | | 0.964153 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 2 1 2 1 | 5 41 | 1325 | 0.067927 | | 3 2 1 2 | 1 1 5 1 | 13 41 | 1333 | 0.099799 | | 3 2 1 2 | 3 1 5 1 | 15 41 | 1335 | -0.043185 | | 1 2 3 2 | 5 1 2 1 | 30 41 | 1350 | 0.050169 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9739 Printed all single excitations greater than 0.195498 Printed all double excitations greater than 0.042195 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.6142 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.5404 % Double Excitation Contribution : 4.4596 % ||T1||/||T2|| : 4.6286 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 | | 0.962331 | +-----------------------------------------------------------------------------+ | 4 2 2 2 | 1 3 1 1 | 16 43 | 1402 | 0.055305 | | 1 2 3 2 | 8 2 1 1 | 25 42 | 1378 | 0.068194 | | 1 2 3 2 | 7 2 2 1 | 32 42 | 1385 | 0.069118 | | 1 2 3 2 | 8 2 2 1 | 33 42 | 1386 | 0.053323 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9703 Printed all single excitations greater than 0.195490 Printed all double excitations greater than 0.042235 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 22.1258 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.0340 % Double Excitation Contribution : 7.9660 % ||T1||/||T2|| : 3.3990 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 | | 0.952387 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 1 1 5 1 | 13 41 | 1333 | -0.174341 | | 3 2 1 2 | 2 1 5 1 | 14 41 | 1334 | -0.074072 | | 1 2 3 2 | 7 2 2 1 | 32 42 | 1385 | -0.058046 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9728 Printed all single excitations greater than 0.191869 Printed all double excitations greater than 0.056448 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= 0.610559 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.322136 8.765758 2 0.610711 16.618290 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= 0.610711 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.322136 8.765756 2 0.610711 16.618288 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 -459.650010977179988 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.7658 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.5955 % Double Excitation Contribution : 4.4045 % ||T1||/||T2|| : 4.6587 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 | | 0.964431 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 2 1 2 1 | 5 41 | 1325 | 0.067618 | | 3 2 1 2 | 1 1 5 1 | 13 41 | 1333 | 0.098595 | | 3 2 1 2 | 3 1 5 1 | 15 41 | 1335 | -0.043019 | | 1 2 3 2 | 5 1 2 1 | 30 41 | 1350 | 0.049964 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9740 Printed all single excitations greater than 0.195546 Printed all double excitations greater than 0.041974 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.6183 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.5828 % Double Excitation Contribution : 4.4172 % ||T1||/||T2|| : 4.6517 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 | | 0.962565 | +-----------------------------------------------------------------------------+ | 4 2 2 2 | 1 3 1 1 | 16 43 | 1402 | 0.055075 | | 1 2 3 2 | 8 2 1 1 | 25 42 | 1378 | 0.067995 | | 1 2 3 2 | 7 2 2 1 | 32 42 | 1385 | 0.068352 | | 1 2 3 2 | 8 2 2 1 | 33 42 | 1386 | 0.053031 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9704 Printed all single excitations greater than 0.195533 Printed all double excitations greater than 0.042035 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.322136 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.322362 8.771913 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.322362 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.322362 8.771909 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 -459.938360094642519 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.7719 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.6490 % Double Excitation Contribution : 4.3510 % ||T1||/||T2|| : 4.6886 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 | | 0.964751 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 2 1 2 1 | 5 41 | 1325 | 0.067251 | | 3 2 1 2 | 1 1 5 1 | 13 41 | 1333 | 0.097224 | | 3 2 1 2 | 3 1 5 1 | 15 41 | 1335 | -0.042819 | | 1 2 3 2 | 5 1 2 1 | 30 41 | 1350 | 0.049727 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9742 Printed all single excitations greater than 0.195601 Printed all double excitations greater than 0.041718 ******************************************************************************* -------------------------- 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= 0.789065 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2994354680 8.1480535646 2 0.5811651140 15.8143072053 3 0.7844198942 21.3451511228 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -459.961286373000405 @@ 3 2 -459.679556727000772 @@ 3 3 -459.476301946762760 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.1481 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9198 % Double Excitation Contribution (+/-): 0.1781 % / 0.9021 % ||T1||/||T2|| : 9.5695 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 | | 0.970602 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 1 1 5 1 | 13 41 | (-) 1333 | -0.043977 | | 3 2 1 2 | 3 1 5 1 | 15 41 | (-) 1335 | 0.021135 | | 1 2 3 2 | 5 1 2 1 | 30 41 | (-) 1350 | -0.029369 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9723 Printed all single excitations greater than 0.198917 Printed all double excitations greater than 0.020787 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.8143 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8557 % Double Excitation Contribution (+/-): 0.2050 % / 0.9393 % ||T1||/||T2|| : 9.2946 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 | | 0.970909 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 1 1 5 1 | 13 41 | (-) 1333 | 0.027098 | | 1 2 3 2 | 7 2 1 1 | 24 42 | (-) 1377 | -0.024069 | | 1 2 3 2 | 7 2 2 1 | 32 42 | (+) 1385 | 0.026629 | | 1 2 3 2 | 7 2 2 1 | 32 42 | (-) 1385 | -0.032512 | | 1 2 3 2 | 8 2 2 1 | 33 42 | (-) 1386 | -0.028847 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9729 Printed all single excitations greater than 0.198852 Printed all double excitations greater than 0.021394 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 21.3452 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.6051 % Double Excitation Contribution (+/-): 0.1466 % / 3.2483 % ||T1||/||T2|| : 5.3344 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 | | 0.964417 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 1 1 5 1 | 13 41 | (-) 1333 | 0.137785 | | 3 2 1 2 | 2 1 5 1 | 14 41 | (-) 1334 | 0.052312 | | 1 2 3 2 | 7 2 2 1 | 32 42 | (-) 1385 | 0.043312 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9766 Printed all single excitations greater than 0.196576 Printed all double excitations greater than 0.036851 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= 0.784420 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.299435 8.148037 2 0.581163 15.814260 3 0.784425 21.345293 Converged root to diff. -0.000005 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 3 -459.476296732760716 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.1480 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9198 % Double Excitation Contribution (+/-): 0.1781 % / 0.9021 % ||T1||/||T2|| : 9.5695 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 | | 0.970604 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 1 1 5 1 | 13 41 | (-) 1333 | -0.043977 | | 3 2 1 2 | 3 1 5 1 | 15 41 | (-) 1335 | 0.021135 | | 1 2 3 2 | 5 1 2 1 | 30 41 | (-) 1350 | -0.029369 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9723 Printed all single excitations greater than 0.198917 Printed all double excitations greater than 0.020787 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.8143 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8557 % Double Excitation Contribution (+/-): 0.2050 % / 0.9393 % ||T1||/||T2|| : 9.2947 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 | | 0.970912 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 1 1 5 1 | 13 41 | (-) 1333 | 0.027097 | | 1 2 3 2 | 7 2 1 1 | 24 42 | (-) 1377 | -0.024069 | | 1 2 3 2 | 7 2 2 1 | 32 42 | (+) 1385 | 0.026629 | | 1 2 3 2 | 7 2 2 1 | 32 42 | (-) 1385 | -0.032512 | | 1 2 3 2 | 8 2 2 1 | 33 42 | (-) 1386 | -0.028847 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9729 Printed all single excitations greater than 0.198852 Printed all double excitations greater than 0.021394 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 21.3453 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.6051 % Double Excitation Contribution (+/-): 0.1466 % / 3.2483 % ||T1||/||T2|| : 5.3344 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 | | 0.964417 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 1 1 5 1 | 13 41 | (-) 1333 | 0.137785 | | 3 2 1 2 | 2 1 5 1 | 14 41 | (-) 1334 | 0.052312 | | 1 2 3 2 | 7 2 2 1 | 32 42 | (-) 1385 | 0.043312 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9766 Printed all single excitations greater than 0.196576 Printed all double excitations greater than 0.036850 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= 0.581163 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.299580 8.151982 2 0.581290 15.817700 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= 0.581290 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.299580 8.151983 2 0.581290 15.817701 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 -459.679432021923105 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.1520 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9302 % Double Excitation Contribution (+/-): 0.1767 % / 0.8930 % ||T1||/||T2|| : 9.6166 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 | | 0.970705 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 1 1 5 1 | 13 41 | (-) 1333 | -0.043427 | | 3 2 1 2 | 3 1 5 1 | 15 41 | (-) 1335 | 0.021051 | | 1 2 3 2 | 5 1 2 1 | 30 41 | (-) 1350 | -0.029233 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9723 Printed all single excitations greater than 0.198927 Printed all double excitations greater than 0.020686 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.8177 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8698 % Double Excitation Contribution (+/-): 0.2018 % / 0.9284 % ||T1||/||T2|| : 9.3531 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 | | 0.971002 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 1 1 5 1 | 13 41 | (-) 1333 | 0.026337 | | 1 2 3 2 | 7 2 1 1 | 24 42 | (-) 1377 | -0.023972 | | 1 2 3 2 | 7 2 2 1 | 32 42 | (+) 1385 | 0.026226 | | 1 2 3 2 | 7 2 2 1 | 32 42 | (-) 1385 | -0.032205 | | 1 2 3 2 | 8 2 2 1 | 33 42 | (-) 1386 | -0.028662 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9730 Printed all single excitations greater than 0.198867 Printed all double excitations greater than 0.021262 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.299580 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.299759 8.156855 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.299759 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.299759 8.156855 Converged root to diff. -0.000000 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 1 -459.960962914149945 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.1569 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9420 % Double Excitation Contribution (+/-): 0.1752 % / 0.8828 % ||T1||/||T2|| : 9.6707 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 | | 0.970822 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 1 1 5 1 | 13 41 | (-) 1333 | -0.042802 | | 3 2 1 2 | 3 1 5 1 | 15 41 | (-) 1335 | 0.020952 | | 1 2 3 2 | 5 1 2 1 | 30 41 | (-) 1350 | -0.029086 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9724 Printed all single excitations greater than 0.198939 Printed all double excitations greater than 0.020571 ******************************************************************************* -------------------------- 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= 0.888527 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.7928077992 21.5733976293 2 0.8469914653 23.0478101855 3 0.8516066383 23.1733954314 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -459.467914041734616 @@ 4 2 -459.413730375631474 @@ 4 3 -459.409115202624491 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 21.5734 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 3.5973 % Double Excitation Contribution : 96.4027 % ||T1||/||T2|| : 0.1932 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 | | -0.124336 | | 2 3 | 2 2 | 16 | | -0.049986 | | 3 2 | 1 2 | 9 | | -0.124336 | | 3 2 | 2 2 | 10 | | -0.049986 | +-----------------------------------------------------------------------------+ | 1 1 3 2 | 7 3 1 2 | 24 26 | 849 | 0.883839 | | 1 1 3 2 | 8 3 1 2 | 25 26 | 850 | 0.251262 | | 1 1 3 2 | 7 4 1 2 | 24 27 | 882 | 0.251262 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9713 Printed all single excitations greater than 0.037933 Printed all double excitations greater than 0.196370 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 23.0478 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.7512 % Double Excitation Contribution : 3.2488 % ||T1||/||T2|| : 5.4571 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 | | 0.695428 | | 3 2 | 1 2 | 9 | | -0.695428 | +-----------------------------------------------------------------------------+ | 1 2 3 1 | 3 1 2 4 | 28 10 | 325 | 0.036985 | | 1 2 3 1 | 8 1 2 4 | 33 10 | 330 | -0.036985 | | 3 1 1 2 | 1 2 4 1 | 10 17 | 538 | 0.036985 | | 3 1 1 2 | 1 7 4 2 | 10 30 | 967 | 0.036985 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9863 Printed all single excitations greater than 0.196724 Printed all double excitations greater than 0.036049 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 23.1734 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.3978 % Double Excitation Contribution : 5.6022 % ||T1||/||T2|| : 4.1049 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 | | 0.686351 | | 3 2 | 1 2 | 9 | | 0.686351 | +-----------------------------------------------------------------------------+ | 1 1 3 2 | 7 3 1 2 | 24 26 | 849 | 0.163099 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9843 Printed all single excitations greater than 0.194317 Printed all double excitations greater than 0.047338 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= 0.851607 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.794246 21.612522 2 0.847024 23.048702 3 0.851699 23.175895 Converged root to diff. -0.000092 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -459.409023340655608 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 21.6125 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 3.7861 % Double Excitation Contribution : 96.2139 % ||T1||/||T2|| : 0.1984 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 | | -0.127960 | | 2 3 | 2 2 | 16 | | -0.050278 | | 3 2 | 1 2 | 9 | | -0.127960 | | 3 2 | 2 2 | 10 | | -0.050278 | +-----------------------------------------------------------------------------+ | 1 1 3 2 | 7 3 1 2 | 24 26 | 849 | 0.882254 | | 1 1 3 2 | 8 3 1 2 | 25 26 | 850 | 0.251978 | | 1 1 3 2 | 7 4 1 2 | 24 27 | 882 | 0.251978 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9712 Printed all single excitations greater than 0.038916 Printed all double excitations greater than 0.196177 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 23.0487 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.7537 % Double Excitation Contribution : 3.2463 % ||T1||/||T2|| : 5.4594 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 | | 0.695437 | | 3 2 | 1 2 | 9 | | -0.695437 | +-----------------------------------------------------------------------------+ | 1 2 3 1 | 3 1 2 4 | 28 10 | 325 | 0.036981 | | 1 2 3 1 | 8 1 2 4 | 33 10 | 330 | -0.036981 | | 3 1 1 2 | 1 2 4 1 | 10 17 | 538 | 0.036981 | | 3 1 1 2 | 1 7 4 2 | 10 30 | 967 | 0.036981 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9863 Printed all single excitations greater than 0.196727 Printed all double excitations greater than 0.036035 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 23.1759 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.2658 % Double Excitation Contribution : 5.7342 % ||T1||/||T2|| : 4.0545 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 | | 0.685855 | | 3 2 | 1 2 | 9 | | 0.685855 | +-----------------------------------------------------------------------------+ | 1 1 3 2 | 7 3 1 2 | 24 26 | 849 | 0.166754 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9842 Printed all single excitations greater than 0.194181 Printed all double excitations greater than 0.047892 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= 0.847024 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.794420 21.617268 2 0.847028 23.048801 Converged root to diff. -0.000004 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -459.413693957444821 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 21.6173 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 3.8033 % Double Excitation Contribution : 96.1967 % ||T1||/||T2|| : 0.1988 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 | | -0.128225 | | 2 3 | 2 2 | 16 | | -0.050456 | | 3 2 | 1 2 | 9 | | -0.128225 | | 3 2 | 2 2 | 10 | | -0.050456 | +-----------------------------------------------------------------------------+ | 1 1 3 2 | 7 3 1 2 | 24 26 | 849 | 0.882074 | | 1 1 3 2 | 8 3 1 2 | 25 26 | 850 | 0.252095 | | 1 1 3 2 | 7 4 1 2 | 24 27 | 882 | 0.252095 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9712 Printed all single excitations greater than 0.039004 Printed all double excitations greater than 0.196160 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 23.0488 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.7537 % Double Excitation Contribution : 3.2463 % ||T1||/||T2|| : 5.4594 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 | | 0.695437 | | 3 2 | 1 2 | 9 | | -0.695437 | +-----------------------------------------------------------------------------+ | 1 2 3 1 | 3 1 2 4 | 28 10 | 325 | 0.036981 | | 1 2 3 1 | 8 1 2 4 | 33 10 | 330 | -0.036981 | | 3 1 1 2 | 1 2 4 1 | 10 17 | 538 | 0.036981 | | 3 1 1 2 | 1 7 4 2 | 10 30 | 967 | 0.036981 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9863 Printed all single excitations greater than 0.196727 Printed all double excitations greater than 0.036035 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.794420 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.796370 21.670321 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.796370 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.796299 21.668404 Converged root to diff. 0.000070 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -459.464422611235818 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 21.6684 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 4.0989 % Double Excitation Contribution : 95.9011 % ||T1||/||T2|| : 0.2067 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 | | -0.133595 | | 2 3 | 2 2 | 16 | | -0.051157 | | 3 2 | 1 2 | 9 | | -0.133595 | | 3 2 | 2 2 | 10 | | -0.051157 | +-----------------------------------------------------------------------------+ | 1 1 3 2 | 7 3 1 2 | 24 26 | 849 | 0.879778 | | 1 1 3 2 | 8 3 1 2 | 25 26 | 850 | 0.252918 | | 1 1 3 2 | 7 4 1 2 | 24 27 | 882 | 0.252918 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9710 Printed all single excitations greater than 0.040492 Printed all double excitations greater than 0.195858 ******************************************************************************* -------------------------- 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= 0.855977 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.7388241606 20.1044280976 2 0.8115244403 22.0827033398 3 0.8500185836 23.1301822642 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -459.521897680359530 @@ 4 2 -459.449197400693777 @@ 4 3 -459.410703257346881 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 20.1044 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 3.5766 % Double Excitation Contribution (+/-): 0.5750 % / 95.8483 % ||T1||/||T2|| : 0.1926 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 | | -0.116805 | | 2 3 | 2 2 | 16 | | -0.064698 | | 3 2 | 1 2 | 9 | | 0.116805 | | 3 2 | 2 2 | 10 | | 0.064698 | +-----------------------------------------------------------------------------+ | 1 1 3 2 | 7 3 1 2 | 24 26 | (-) 849 | -0.884606 | | 1 1 3 2 | 8 3 1 2 | 25 26 | (-) 850 | -0.246259 | | 1 1 3 2 | 7 4 1 2 | 24 27 | (-) 882 | -0.246259 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9693 Printed all single excitations greater than 0.037824 Printed all double excitations greater than 0.196391 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 22.0827 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2783 % Double Excitation Contribution (+/-): 0.1027 % / 0.6191 % ||T1||/||T2|| : 11.7283 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 | | 0.703383 | | 3 2 | 1 2 | 9 | | 0.703383 | +-----------------------------------------------------------------------------+ | 1 2 3 1 | 8 1 2 4 | 33 10 | (-) 330 | -0.017735 | | 3 1 1 2 | 1 2 4 1 | 10 17 | (-) 538 | 0.017735 | | 1 1 3 2 | 3 3 2 2 | 28 26 | (-) 853 | -0.018753 | | 1 1 3 2 | 7 7 1 2 | 24 30 | (-) 981 | -0.018753 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9954 Printed all single excitations greater than 0.199277 Printed all double excitations greater than 0.016991 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 23.1302 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8317 % Double Excitation Contribution (+/-): 0.2417 % / 0.9266 % ||T1||/||T2|| : 9.1975 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 | | -0.702715 | | 3 2 | 1 2 | 9 | | 0.702715 | +-----------------------------------------------------------------------------+ | 1 1 3 2 | 7 3 1 2 | 24 26 | (-) 849 | 0.041333 | | 1 1 3 2 | 7 4 1 2 | 24 27 | (+) 882 | -0.034916 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9953 Printed all single excitations greater than 0.198828 Printed all double excitations greater than 0.021618 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= 0.850019 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.739069 20.111079 2 0.811528 22.082807 3 0.850025 23.130350 Converged root to diff. -0.000006 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -459.410697078781084 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 20.1111 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 3.5946 % Double Excitation Contribution (+/-): 0.5752 % / 95.8301 % ||T1||/||T2|| : 0.1931 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 | | -0.117167 | | 2 3 | 2 2 | 16 | | -0.064736 | | 3 2 | 1 2 | 9 | | 0.117167 | | 3 2 | 2 2 | 10 | | 0.064736 | +-----------------------------------------------------------------------------+ | 1 1 3 2 | 7 3 1 2 | 24 26 | (-) 849 | -0.884421 | | 1 1 3 2 | 8 3 1 2 | 25 26 | (-) 850 | -0.246363 | | 1 1 3 2 | 7 4 1 2 | 24 27 | (-) 882 | -0.246363 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9692 Printed all single excitations greater than 0.037919 Printed all double excitations greater than 0.196372 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 22.0828 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2783 % Double Excitation Contribution (+/-): 0.1027 % / 0.6191 % ||T1||/||T2|| : 11.7283 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 | | 0.703383 | | 3 2 | 1 2 | 9 | | 0.703383 | +-----------------------------------------------------------------------------+ | 1 2 3 1 | 8 1 2 4 | 33 10 | (-) 330 | -0.017735 | | 3 1 1 2 | 1 2 4 1 | 10 17 | (-) 538 | 0.017735 | | 1 1 3 2 | 3 3 2 2 | 28 26 | (-) 853 | -0.018753 | | 1 1 3 2 | 7 7 1 2 | 24 30 | (-) 981 | -0.018753 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9954 Printed all single excitations greater than 0.199277 Printed all double excitations greater than 0.016991 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 23.1304 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8310 % Double Excitation Contribution (+/-): 0.2418 % / 0.9272 % ||T1||/||T2|| : 9.1947 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 | | -0.702712 | | 3 2 | 1 2 | 9 | | 0.702712 | +-----------------------------------------------------------------------------+ | 1 1 3 2 | 7 3 1 2 | 24 26 | (-) 849 | 0.041411 | | 1 1 3 2 | 7 4 1 2 | 24 27 | (+) 882 | -0.034926 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9953 Printed all single excitations greater than 0.198828 Printed all double excitations greater than 0.021624 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= 0.811528 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.740617 20.153211 2 0.811553 22.083469 Converged root to diff. -0.000024 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -459.449169268732192 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 20.1532 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 3.7177 % Double Excitation Contribution (+/-): 0.5774 % / 95.7049 % ||T1||/||T2|| : 0.1965 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 | | -0.119488 | | 2 3 | 2 2 | 16 | | -0.065237 | | 3 2 | 1 2 | 9 | | 0.119488 | | 3 2 | 2 2 | 10 | | 0.065237 | +-----------------------------------------------------------------------------+ | 1 1 3 2 | 7 3 1 2 | 24 26 | (-) 849 | -0.883168 | | 1 1 3 2 | 8 3 1 2 | 25 26 | (-) 850 | -0.247180 | | 1 1 3 2 | 7 4 1 2 | 24 27 | (-) 882 | -0.247180 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9691 Printed all single excitations greater than 0.038563 Printed all double excitations greater than 0.196247 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 22.0835 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2783 % Double Excitation Contribution (+/-): 0.1027 % / 0.6191 % ||T1||/||T2|| : 11.7283 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 | | 0.703383 | | 3 2 | 1 2 | 9 | | 0.703383 | +-----------------------------------------------------------------------------+ | 1 2 3 1 | 8 1 2 4 | 33 10 | (-) 330 | -0.017735 | | 3 1 1 2 | 1 2 4 1 | 10 17 | (-) 538 | 0.017735 | | 1 1 3 2 | 3 3 2 2 | 28 26 | (-) 853 | -0.018753 | | 1 1 3 2 | 7 7 1 2 | 24 30 | (-) 981 | -0.018753 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9954 Printed all single excitations greater than 0.199277 Printed all double excitations greater than 0.016991 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.740617 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.743322 20.226817 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.743322 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.743226 20.224204 Converged root to diff. 0.000096 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -459.517495990921248 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 20.2242 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 3.9450 % Double Excitation Contribution (+/-): 0.5806 % / 95.4744 % ||T1||/||T2|| : 0.2027 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 | | -0.123724 | | 2 3 | 2 2 | 16 | | -0.066034 | | 3 2 | 1 2 | 9 | | 0.123724 | | 3 2 | 2 2 | 10 | | 0.066034 | +-----------------------------------------------------------------------------+ | 1 1 3 2 | 7 3 1 2 | 24 26 | (-) 849 | -0.880952 | | 1 1 3 2 | 8 3 1 2 | 25 26 | (-) 850 | -0.248492 | | 1 1 3 2 | 7 4 1 2 | 24 27 | (-) 882 | -0.248492 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9690 Printed all single excitations greater than 0.039724 Printed all double excitations greater than 0.196015 ******************************************************************************* ******************************************************************************* * * * * * SUMMARY OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* Total SCF energy: -460.0870581481 Total MP2 energy: -460.2430143259 Total CC2 energy: -460.2434363107 +=============================================================================+ | sym. | Exci. | CC2 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.5122573 | 13.93923 | 112427.490 | 97.56 | | ^1A1 | 2 | 0.8051338 | 21.90880 | 176706.434 | 97.71 | | ^1A1 | 3 | 0.8577607 | 23.34086 | 188256.709 | 98.68 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.4203388 | 11.43800 | 92253.701 | 99.48 | | ^3A1 | 2 | 0.6972056 | 18.97193 | 153018.941 | 99.49 | | ^3A1 | 3 | 0.7529208 | 20.48802 | 165247.017 | 99.71 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.3280173 | 8.92581 | 71991.486 | 97.55 | | ^1B1 | 2 | 0.6184847 | 16.82982 | 135741.696 | 97.55 | | ^1B1 | 3 | 0.8267774 | 22.49776 | 181456.653 | 97.88 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.3034244 | 8.25660 | 66593.966 | 99.32 | | ^3B1 | 2 | 0.5867718 | 15.96687 | 128781.522 | 99.30 | | ^3B1 | 3 | 0.7978627 | 21.71095 | 175110.631 | 99.44 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.3280173 | 8.92581 | 71991.486 | 97.55 | | ^1B2 | 2 | 0.6184847 | 16.82982 | 135741.696 | 97.55 | | ^1B2 | 3 | 0.8267774 | 22.49776 | 181456.653 | 97.88 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.3034244 | 8.25660 | 66593.966 | 99.32 | | ^3B2 | 2 | 0.5867718 | 15.96687 | 128781.522 | 99.30 | | ^3B2 | 3 | 0.7978627 | 21.71095 | 175110.631 | 99.44 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.8569363 | 23.31842 | 188075.777 | 98.53 | | ^1A2 | 2 | 0.8577608 | 23.34086 | 188256.724 | 98.52 | | ^1A2 | 3 | 0.9199366 | 25.03275 | 201902.752 | 98.53 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.8185704 | 22.27443 | 179655.432 | 99.62 | | ^3A2 | 2 | 0.8598437 | 23.39754 | 188713.878 | 99.56 | | ^3A2 | 3 | 0.8823621 | 24.01030 | 193656.103 | 99.66 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -459.7311789699 2 ^1A1 -459.4383025471 3 ^1A1 -459.3856756251 1 ^3A1 -459.8230975151 2 ^3A1 -459.5462307109 3 ^3A1 -459.4905154953 1 ^1B1 -459.9154189616 2 ^1B1 -459.6249516309 3 ^1B1 -459.4166589599 1 ^3B1 -459.9400118721 2 ^3B1 -459.6566645172 3 ^3B1 -459.4455735613 1 ^1B2 -459.9154189616 2 ^1B2 -459.6249516309 3 ^1B2 -459.4166589599 1 ^3B2 -459.9400118721 2 ^3B2 -459.6566645172 3 ^3B2 -459.4455735613 1 ^1A2 -459.3865000085 2 ^1A2 -459.3856755553 3 ^1A2 -459.3234996768 1 ^3A2 -459.4248659231 2 ^3A2 -459.3835926064 3 ^3A2 -459.3610741721 Total SCF energy: -460.0870581481 Total RSTAR energy: -460.2434363107 Total CCSD energy: -460.2581836564 +=============================================================================+ | sym. | Exci. | CCSD Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.5078666 | 13.81975 | 111463.829 | 96.18 | | ^1A1 | 2 | 0.7939757 | 21.60518 | 174257.522 | 89.62 | | ^1A1 | 3 | 0.8118025 | 22.09027 | 178170.061 | 77.71 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.4179885 | 11.37405 | 91737.870 | 99.25 | | ^3A1 | 2 | 0.6936245 | 18.87448 | 152232.972 | 99.22 | | ^3A1 | 3 | 0.7475172 | 20.34098 | 164061.064 | 99.18 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.3241216 | 8.81980 | 71136.479 | 96.14 | | ^1B1 | 2 | 0.6126450 | 16.67092 | 134460.034 | 96.08 | | ^1B1 | 3 | 0.8164507 | 22.21675 | 179190.209 | 94.93 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.3010242 | 8.19129 | 66067.174 | 99.05 | | ^3B1 | 2 | 0.5827831 | 15.85833 | 127906.100 | 99.02 | | ^3B1 | 3 | 0.7890655 | 21.47156 | 173179.854 | 98.58 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.3241216 | 8.81980 | 71136.479 | 96.14 | | ^1B2 | 2 | 0.6126450 | 16.67092 | 134460.034 | 96.08 | | ^1B2 | 3 | 0.8164507 | 22.21675 | 179190.209 | 94.93 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.3010242 | 8.19129 | 66067.174 | 99.05 | | ^3B2 | 2 | 0.5827831 | 15.85833 | 127906.100 | 99.02 | | ^3B2 | 3 | 0.7890655 | 21.47156 | 173179.854 | 98.58 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.8489070 | 23.09994 | 186313.557 | 90.80 | | ^1A2 | 2 | 0.8492908 | 23.11038 | 186397.778 | 96.95 | | ^1A2 | 3 | 0.8885274 | 24.17806 | 195009.218 | 15.88 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.8138903 | 22.14708 | 178628.276 | 99.33 | | ^3A2 | 2 | 0.8268743 | 22.50039 | 181477.931 | 50.06 | | ^3A2 | 3 | 0.8559765 | 23.29231 | 187865.130 | 95.81 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -459.7503170805 2 ^1A1 -459.4642079573 3 ^1A1 -459.4463811168 1 ^3A1 -459.8401951611 2 ^3A1 -459.5645591946 3 ^3A1 -459.5106664413 1 ^1B1 -459.9340620068 2 ^1B1 -459.6455386571 3 ^1B1 -459.4417329834 1 ^3B1 -459.9571594589 2 ^3B1 -459.6754005777 3 ^3B1 -459.4691181774 1 ^1B2 -459.9340620068 2 ^1B2 -459.6455386571 3 ^1B2 -459.4417329834 1 ^3B2 -459.9571594589 2 ^3B2 -459.6754005777 3 ^3B2 -459.4691181774 1 ^1A2 -459.4092766191 2 ^1A2 -459.4088928824 3 ^1A2 -459.3696562720 1 ^3A2 -459.4442933389 2 ^3A2 -459.4313093535 3 ^3A2 -459.4022071334 Total SCF energy: -460.0870581481 Total RSTAR energy: -460.2581836564 Total CC3 energy: -460.2607218410 +=============================================================================+ | sym. | Exci. | CC3 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.5061293 | 13.77248 | 111082.539 | 95.71 | | ^1A1 | 2 | 0.7773918 | 21.15391 | 170617.780 | 59.18 | | ^1A1 | 3 | 0.7985666 | 21.73010 | 175265.114 | 90.95 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.4174828 | 11.36029 | 91626.890 | 99.18 | | ^3A1 | 2 | 0.6924205 | 18.84172 | 151968.734 | 99.15 | | ^3A1 | 3 | 0.7456703 | 20.29072 | 163655.717 | 99.02 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.3223617 | 8.77191 | 70750.225 | 95.65 | | ^1B1 | 2 | 0.6107109 | 16.61829 | 134035.540 | 95.58 | | ^1B1 | 3 | 0.8131073 | 22.12578 | 178456.431 | 92.03 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.2997589 | 8.15686 | 65789.479 | 98.94 | | ^3B1 | 2 | 0.5812898 | 15.81770 | 127578.368 | 98.87 | | ^3B1 | 3 | 0.7844251 | 21.34529 | 172161.410 | 96.61 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.3223617 | 8.77191 | 70750.225 | 95.65 | | ^1B2 | 2 | 0.6107109 | 16.61829 | 134035.540 | 95.58 | | ^1B2 | 3 | 0.8131073 | 22.12578 | 178456.431 | 92.03 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.2997589 | 8.15686 | 65789.479 | 98.94 | | ^3B2 | 2 | 0.5812898 | 15.81770 | 127578.368 | 98.87 | | ^3B2 | 3 | 0.7844251 | 21.34529 | 172161.410 | 96.61 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.7962992 | 21.66840 | 174767.478 | 4.10 | | ^1A2 | 2 | 0.8470279 | 23.04880 | 185901.131 | 96.75 | | ^1A2 | 3 | 0.8516985 | 23.17590 | 186926.213 | 94.27 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.7432259 | 20.22420 | 163119.218 | 3.95 | | ^3A2 | 2 | 0.8115526 | 22.08347 | 178115.200 | 99.28 | | ^3A2 | 3 | 0.8500248 | 23.13035 | 186558.870 | 98.83 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -459.7545925487 2 ^1A1 -459.4833300258 3 ^1A1 -459.4621552170 1 ^3A1 -459.8432390090 2 ^3A1 -459.5683013341 3 ^3A1 -459.5150515227 1 ^1B1 -459.9383600946 2 ^1B1 -459.6500109772 3 ^1B1 -459.4476145063 1 ^3B1 -459.9609629141 2 ^3B1 -459.6794320219 3 ^3B1 -459.4762967328 1 ^1B2 -459.9383600946 2 ^1B2 -459.6500109772 3 ^1B2 -459.4476145063 1 ^3B2 -459.9609629141 2 ^3B2 -459.6794320219 3 ^3B2 -459.4762967328 1 ^1A2 -459.4644226112 2 ^1A2 -459.4136939574 3 ^1A2 -459.4090233407 1 ^3A2 -459.5174959909 2 ^3A2 -459.4491692687 3 ^3A2 -459.4106970788 1 a.u. = 27.21138 eV. 1 a.u. = 219474.62934 cm-1. ******************************************************************************* ******************************************************************************* * * * * * END OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* CPU and wall time for CC : 394.738 119.229 Date and time (Linux) : Thu Jan 16 08:18:56 2020 Host name : nazare094.cluster .-------------------------------------. | End of Coupled Cluster Section (CC) | `-------------------------------------' Total CPU time used in DALTON: 6 minutes 35 seconds Total wall time used in DALTON: 1 minute 59 seconds Date and time (Linux) : Thu Jan 16 08:18:56 2020 Host name : nazare094.cluster