************************************************************************ *************** 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 08:20:28 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 3.100 ******************************************************************* *********** 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 0.08684119 Isotope 1 1 : 0.00000000 0.00000000 -3.01315881 Isotope 1 The following elements were found: X Y SYMGRP: Point group information ------------------------------- @ Full point group is: C(oo,v) @ Represented as: C2v @ * The irrep name for each symmetry: 1: A1 2: B1 3: B2 4: A2 * The point group was generated by: Reflection in the yz-plane Reflection in the xz-plane * Group multiplication table | E C2z Oxz Oyz -----+-------------------- E | E C2z Oxz Oyz C2z | C2z E Oyz Oxz Oxz | Oxz Oyz E C2z Oyz | Oyz Oxz C2z E * Character table | E C2z Oxz Oyz -----+-------------------- A1 | 1 1 1 1 B1 | 1 -1 1 -1 B2 | 1 -1 -1 1 A2 | 1 1 -1 -1 * Direct product table | A1 B1 B2 A2 -----+-------------------- A1 | A1 B1 B2 A2 B1 | B1 A1 A2 B2 B2 | B2 A2 A1 B1 A2 | A2 B2 B1 A1 Isotopic Masses --------------- H 1.007825 Cl 34.968853 Total mass: 35.976678 amu Natural abundance: 75.759 % Center-of-mass coordinates (a.u.): 0.000000 0.000000 0.000000 Atoms and basis sets -------------------- Number of atom types : 2 Total number of atoms: 2 Basis set used is "cc-pVDZ" from the basis set library. label atoms charge prim cont basis ---------------------------------------------------------------------- H 1 1.0000 7 5 [4s1p|2s1p] Cl 1 17.0000 42 19 [12s8p1d|4s3p1d] ---------------------------------------------------------------------- total: 2 18.0000 49 24 ---------------------------------------------------------------------- Cartesian basis used. (Note that d, f, ... atomic GTOs are not all normalized.) Threshold for neglecting AO integrals: 1.00D-12 Cartesian Coordinates (a.u.) ---------------------------- Total number of coordinates: 6 H : 1 x 0.0000000000 2 y 0.0000000000 3 z -3.0131588108 Cl : 4 x 0.0000000000 5 y 0.0000000000 6 z 0.0868411892 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 : 1.640449 0.000000 Max interatomic separation is 1.6404 Angstrom ( 3.1000 Bohr) between atoms 2 and 1, "Cl " and "H ". Min HX interatomic separation is 1.6404 Angstrom ( 3.1000 Bohr) Bond distances (Angstrom): -------------------------- atom 1 atom 2 distance ------ ------ -------- bond distance: Cl H 1.640449 Principal moments of inertia (u*A**2) and principal axes -------------------------------------------------------- IA 0.000000 0.000000 0.000000 1.000000 IB 2.636156 0.000000 1.000000 0.000000 IC 2.636156 1.000000 0.000000 0.000000 Rotational constants -------------------- @ The molecule is linear. B = 191710.58 MHz ( 6.394777 cm-1) @ Nuclear repulsion energy : 5.483870967742 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 -1.53685859 -3.90630466 -13.03002979 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 -104.884266 -10.684178 -8.072377 -2.420398 -0.672304 -0.320061 -0.222224 -0.179212 -0.021129 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 08:20:28 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 -459.985738588 9.71D-01 -4.60D+02 5 2 2 0 Virial theorem: -V/T = 2.003932 @ MULPOP H 0.04; Cl -0.04; 1 Level shift: doubly occupied orbital energies shifted by -2.00D-01 ----------------------------------------------------------------------------- @ 2 -460.037492522 2.01D-01 -5.18D-02 5 2 2 0 Virial theorem: -V/T = 2.000231 @ MULPOP H 0.17; Cl -0.17; 2 Level shift: doubly occupied orbital energies shifted by -5.00D-02 ----------------------------------------------------------------------------- @ 3 -460.041063813 5.74D-02 -3.57D-03 5 2 2 0 Virial theorem: -V/T = 2.001046 @ MULPOP H 0.19; Cl -0.19; 3 Level shift: doubly occupied orbital energies shifted by -2.50D-02 ----------------------------------------------------------------------------- @ 4 -460.041444935 1.36D-02 -3.81D-04 5 2 2 0 Virial theorem: -V/T = 2.000820 @ MULPOP H 0.22; Cl -0.22; ----------------------------------------------------------------------------- @ 5 -460.041479483 2.90D-03 -3.45D-05 5 2 2 0 Virial theorem: -V/T = 2.000841 @ MULPOP H 0.23; Cl -0.23; ----------------------------------------------------------------------------- @ 6 -460.041480890 6.36D-04 -1.41D-06 5 2 2 0 Virial theorem: -V/T = 2.000847 @ MULPOP H 0.23; Cl -0.23; ----------------------------------------------------------------------------- @ 7 -460.041480934 5.10D-05 -4.44D-08 5 2 2 0 Virial theorem: -V/T = 2.000849 @ MULPOP H 0.23; Cl -0.23; ----------------------------------------------------------------------------- @ 8 -460.041480934 8.80D-06 -3.34D-10 5 2 2 0 Virial theorem: -V/T = 2.000849 @ MULPOP H 0.23; Cl -0.23; ----------------------------------------------------------------------------- @ 9 -460.041480934 8.73D-07 -8.64D-12 5 2 2 0 @ *** DIIS converged in 9 iterations ! @ Converged SCF energy, gradient: -460.041480934295 8.73D-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 -104.85944572 -10.57600135 -8.04429327 -1.06871727 -0.54689381 0.04896440 0.53609670 0.72284326 0.82117633 0.98692525 1.09736402 2.01480888 3.15730438 2 B1 -8.04102088 -0.46468002 0.75182763 0.92864604 1.53691516 3 B2 -8.04102088 -0.46468002 0.75182763 0.92864604 1.53691516 4 A2 0.98692525 E(LUMO) : 0.04896440 au (symmetry 1) - E(HOMO) : -0.46468002 au (symmetry 2) ------------------------------------------ gap : 0.51364442 au --- Writing SIRIFC interface file CPU and wall time for SCF : 0.025 0.006 .-----------------------------------. | --- Final results from SIRIUS --- | `-----------------------------------' @ Spin multiplicity: 1 @ Spatial symmetry: 1 ( irrep A1 in C2v ) @ Total charge of molecule: 0 @ Final HF energy: -460.041480934295 @ Nuclear repulsion: 5.483870967742 @ Electronic energy: -465.525351902037 @ Final gradient norm: 0.000000872617 Date and time (Linux) : Thu Jan 16 08:20:28 2020 Host name : nazare094.cluster INFO: Sorry, plot of MOs with Molden is only implemented for spherical GTOs File label for MO orbitals: 16Jan20 FOCKDIIS (Only coefficients > 0.0100 are printed.) Molecular orbitals for symmetry species 1 (A1 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 H :s 0.0000 -0.0002 -0.0003 0.1576 0.5780 0.5304 1.9685 2 H :s -0.0000 -0.0005 0.0004 -0.0563 -0.0984 0.7132 -2.2948 3 H :pz 0.0000 0.0001 -0.0002 0.0158 0.0351 -0.0094 0.0419 4 Cl :s 1.0000 0.0000 0.0000 -0.0008 0.0005 0.0081 0.0016 5 Cl :s 0.0001 -1.0012 0.0043 -0.0074 -0.0030 0.0440 0.0051 6 Cl :s 0.0008 -0.0083 -0.0022 0.9518 -0.2042 -0.1533 0.0111 7 Cl :s 0.0002 -0.0017 0.0006 0.0109 -0.0625 -0.4061 0.2222 8 Cl :pz -0.0000 0.0048 1.0001 0.0020 0.0053 -0.0080 0.0028 9 Cl :pz 0.0000 0.0009 0.0001 -0.0288 -0.7327 0.5536 0.2107 10 Cl :pz -0.0000 -0.0009 -0.0011 0.0038 0.0338 0.3838 -0.2139 11 Cl :dxx -0.0003 0.0027 0.0004 -0.0015 -0.0098 -0.0016 -0.0683 12 Cl :dyy -0.0003 0.0027 0.0004 -0.0015 -0.0098 -0.0016 -0.0683 13 Cl :dzz -0.0003 0.0026 0.0002 0.0062 0.0353 0.0373 0.1863 Orbital 8 9 10 11 12 13 1 H :s -0.0740 -0.3258 -0.0000 1.0485 0.3485 0.0574 2 H :s 0.0799 1.0943 0.0000 -0.5767 0.4296 -0.2704 3 H :pz -0.1072 0.1917 0.0000 -0.2575 1.1621 0.1020 4 Cl :s 0.1205 0.1419 0.0000 0.0555 0.0606 0.0073 5 Cl :s 0.7766 0.9143 0.0000 0.3652 0.3655 0.6673 6 Cl :s 1.8954 2.0933 0.0000 0.8778 0.5454 3.7489 7 Cl :s -2.7217 -3.3952 -0.0000 -1.2437 -1.5237 0.1560 8 Cl :pz 0.1313 -0.1318 -0.0000 -0.1024 -0.0134 0.0156 9 Cl :pz 1.2366 -1.1466 -0.0000 -0.8918 0.1659 0.1212 10 Cl :pz -1.4336 1.6809 0.0000 1.1267 0.5320 -0.2063 11 Cl :dxx 0.1815 0.0697 -0.5000 0.2717 0.2920 -1.0350 12 Cl :dyy 0.1815 0.0697 0.5000 0.2717 0.2920 -1.0350 13 Cl :dzz 0.1150 0.3801 0.0000 -0.3680 -0.2915 -1.0405 Molecular orbitals for symmetry species 2 (B1 ) ------------------------------------------------ Orbital 1 2 3 4 5 1 H :px -0.0000 -0.0139 0.0656 -0.2708 0.9802 2 Cl :px 0.9999 0.0007 -0.1900 -0.0189 0.0302 3 Cl :px -0.0030 -0.9724 -1.8022 -0.1435 0.1927 4 Cl :px 0.0011 -0.0298 2.0431 0.2113 -0.3454 5 Cl :dxz -0.0002 0.0095 -0.0465 0.9315 0.3777 Molecular orbitals for symmetry species 3 (B2 ) ------------------------------------------------ Orbital 1 2 3 4 5 1 H :py -0.0000 -0.0139 0.0656 -0.2708 0.9802 2 Cl :py 0.9999 0.0007 -0.1900 -0.0189 0.0302 3 Cl :py -0.0030 -0.9724 -1.8022 -0.1435 0.1927 4 Cl :py 0.0011 -0.0298 2.0431 0.2113 -0.3454 5 Cl :dyz -0.0002 0.0095 -0.0465 0.9315 0.3777 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 08:20:28 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 : -460.2020005581920259 Iter. 1: Coupled cluster CC2 energy : -460.2019887461294161 Iter. 2: Coupled cluster CC2 energy : -460.2027889095721775 Iter. 3: Coupled cluster CC2 energy : -460.2028874455074288 Iter. 4: Coupled cluster CC2 energy : -460.2028804427403088 Iter. 5: Coupled cluster CC2 energy : -460.2028806206601530 Iter. 6: Coupled cluster CC2 energy : -460.2028809188912533 Iter. 7: Coupled cluster CC2 energy : -460.2028809024390625 Iter. 8: Coupled cluster CC2 energy : -460.2028808870346666 Iter. 9: Coupled cluster CC2 energy : -460.2028808867431735 CC2 energy converged to within 0.10D-07 is -460.202880886743 Final 2-norm of the CC vector function: 1.03512719D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -460.0414809343 Total MP2 energy: -460.2020005582 Total CC2 energy: -460.2028808867 +--------------------------------------------+ ! 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.*** Start vector guessed from diagonal ... selected element no.*** SYMMETRY CLASS NR. 1 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3826352562 10.4120349698 2 0.7127992660 19.3962546910 3 0.8015474852 21.8112165816 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -459.820245630504928 @@ 1 2 -459.490081620768308 @@ 1 3 -459.401333401569218 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.4120 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.6636 % Double Excitation Contribution : 2.3364 % ||T1||/||T2|| : 6.4653 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 | | 0.976965 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 5 4 | 33 25 | 553 | 0.038775 | | 1 1 1 1 | 1 1 5 5 | 33 33 | 561 | -0.064993 | | 1 1 1 1 | 3 1 5 5 | 35 33 | 628 | -0.033917 | | 1 1 1 1 | 6 1 5 5 | 38 33 | 736 | -0.038921 | | 2 1 2 1 | 2 1 2 4 | 45 25 | 1015 | 0.035040 | | 3 1 3 1 | 2 1 2 4 | 51 25 | 1300 | 0.035040 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9825 Printed all single excitations greater than 0.197650 Printed all double excitations greater than 0.030571 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.3963 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.8819 % Double Excitation Contribution : 10.1181 % ||T1||/||T2|| : 2.9805 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 | | 0.923204 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 5 4 | 33 25 | 553 | -0.151722 | | 1 1 1 1 | 1 1 5 5 | 33 33 | 561 | 0.107672 | | 1 1 1 1 | 2 1 5 5 | 34 33 | 594 | 0.072418 | | 1 1 2 2 | 5 1 2 2 | 28 24 | 1780 | -0.066994 | | 4 1 3 2 | 1 1 2 2 | 33 24 | 1930 | 0.066994 | | 1 4 3 2 | 1 1 2 2 | 26 17 | 2281 | 0.066994 | | 1 1 3 3 | 5 1 2 2 | 30 26 | 2400 | 0.066994 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9540 Printed all single excitations greater than 0.189612 Printed all double excitations greater than 0.063618 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 21.8112 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.7290 % Double Excitation Contribution : 4.2710 % ||T1||/||T2|| : 4.7343 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 | | -0.951919 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 5 5 | 34 33 | 594 | 0.142899 | | 1 1 1 1 | 4 1 5 5 | 36 33 | 663 | -0.044113 | | 1 1 1 1 | 6 1 5 5 | 38 33 | 736 | 0.056987 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9653 Printed all single excitations greater than 0.195682 Printed all double excitations greater than 0.041333 -------------------------- 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. 25 SYMMETRY CLASS NR. 1 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2048549643 5.5743871421 2 0.6541984467 17.8016452816 3 0.7064076964 19.2223312360 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -459.998025922398540 @@ 1 2 -459.548682440083212 @@ 1 3 -459.496473190327720 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.5744 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.6360 % Double Excitation Contribution (+/-): 0.0931 % / 0.2708 % ||T1||/||T2|| : 16.5451 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 | | 0.977347 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 5 4 | 33 25 | (-) 553 | 0.016375 | | 1 1 1 1 | 2 1 5 4 | 34 25 | (-) 586 | 0.015217 | | 1 1 1 1 | 6 1 5 5 | 38 33 | (-) 736 | 0.015190 | | 2 1 2 1 | 2 1 2 4 | 45 25 | (-) 1015 | 0.015258 | | 3 1 3 1 | 2 1 2 4 | 51 25 | (-) 1300 | 0.015258 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9780 Printed all single excitations greater than 0.199636 Printed all double excitations greater than 0.012066 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.8016 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7264 % Double Excitation Contribution (+/-): 0.0991 % / 1.1744 % ||T1||/||T2|| : 8.8045 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 | | 0.916439 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 5 4 | 33 25 | (-) 553 | -0.040269 | | 1 1 1 1 | 2 1 5 5 | 34 33 | (-) 594 | 0.023120 | | 2 1 2 1 | 2 1 2 5 | 45 33 | (-) 1023 | 0.024046 | | 3 1 3 1 | 2 1 2 5 | 51 33 | (-) 1308 | 0.024046 | | 1 1 2 2 | 5 1 2 2 | 28 24 | (-) 1780 | -0.028458 | | 4 1 3 2 | 1 1 2 2 | 33 24 | (-) 1930 | 0.028458 | | 1 4 3 2 | 1 1 2 2 | 26 17 | (-) 2281 | -0.028458 | | 1 1 3 3 | 5 1 2 2 | 30 26 | (-) 2400 | 0.028458 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9200 Printed all single excitations greater than 0.198722 Printed all double excitations greater than 0.022571 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.2223 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4476 % Double Excitation Contribution (+/-): 0.1348 % / 0.4176 % ||T1||/||T2|| : 13.4173 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 | | 0.975973 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 5 4 | 34 25 | (+) 586 | -0.017002 | | 1 1 1 1 | 1 2 5 4 | 33 26 | (-) 554 | 0.019669 | | 1 1 1 1 | 2 1 5 5 | 34 33 | (-) 594 | 0.027501 | | 1 1 1 1 | 3 2 5 5 | 35 34 | (-) 629 | -0.015028 | | 2 1 2 1 | 2 2 2 4 | 45 26 | (-) 1016 | 0.015528 | | 2 1 2 1 | 1 2 2 5 | 44 34 | (-) 980 | 0.014997 | | 3 1 3 1 | 2 2 2 4 | 51 26 | (-) 1301 | 0.015528 | | 3 1 3 1 | 1 2 2 5 | 50 34 | (-) 1259 | 0.014997 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9773 Printed all single excitations greater than 0.199447 Printed all double excitations greater than 0.014865 ******************************************************************************* -------------------------- 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.*** SYMMETRY CLASS NR. 2 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1892036175 5.1484923306 2 0.6647660804 18.0892052238 3 0.8212083657 22.3462163568 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -460.013677269209268 @@ 2 2 -459.538114806334079 @@ 2 3 -459.381672520993845 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.1485 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.0601 % Double Excitation Contribution : 3.9399 % ||T1||/||T2|| : 4.9378 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 | | 0.973073 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 6 3 5 | 8 38 | 1229 | -0.133228 | | 2 1 1 1 | 3 6 3 5 | 9 38 | 1230 | -0.043156 | | 2 2 1 2 | 1 3 2 2 | 4 46 | 1489 | -0.039801 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9839 Printed all single excitations greater than 0.196021 Printed all double excitations greater than 0.039698 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.0892 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.4243 % Double Excitation Contribution : 5.5757 % ||T1||/||T2|| : 4.1152 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 | | 0.962847 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 8 2 5 | 5 40 | 1292 | 0.058608 | | 2 1 1 1 | 2 8 4 5 | 11 40 | 1298 | 0.047384 | | 1 1 2 1 | 4 7 2 5 | 27 39 | 1281 | -0.161265 | | 1 1 2 1 | 5 7 2 5 | 28 39 | 1282 | -0.067795 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9815 Printed all single excitations greater than 0.194344 Printed all double excitations greater than 0.047226 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 22.3462 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7457 % Double Excitation Contribution : 2.2543 % ||T1||/||T2|| : 6.5848 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 | | 0.981510 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 6 3 5 | 8 38 | 1229 | -0.047200 | | 2 2 1 2 | 2 1 2 1 | 5 41 | 1325 | -0.035358 | | 2 2 1 2 | 3 1 4 2 | 12 44 | 1431 | -0.034647 | | 1 2 2 2 | 2 1 2 1 | 25 41 | 1345 | 0.036005 | | 2 3 1 3 | 2 3 3 2 | 8 52 | 1691 | 0.034647 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9852 Printed all single excitations greater than 0.197733 Printed all double excitations greater than 0.030029 ******************************************************************************* -------------------------- 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.*** SYMMETRY CLASS NR. 2 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1672013122 4.5497791457 2 0.6530209383 17.7696036492 3 0.7852867078 21.3687383210 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -460.035679574578296 @@ 2 2 -459.549859948444180 @@ 2 3 -459.417594178940362 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.5498 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0651 % Double Excitation Contribution (+/-): 0.1639 % / 0.7709 % ||T1||/||T2|| : 10.2940 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 | | 0.985276 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 6 3 5 | 8 38 | (-) 1229 | 0.055438 | | 2 1 1 1 | 3 6 3 5 | 9 38 | (-) 1230 | 0.020738 | | 1 1 2 1 | 4 6 1 5 | 19 38 | (-) 1240 | -0.022408 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9873 Printed all single excitations greater than 0.199063 Printed all double excitations greater than 0.019338 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.7696 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2346 % Double Excitation Contribution (+/-): 0.5317 % / 1.2337 % ||T1||/||T2|| : 7.4595 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 | | 0.971603 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 4 7 2 5 | 27 39 | (+) 1281 | -0.059597 | | 1 1 2 1 | 4 7 2 5 | 27 39 | (-) 1281 | 0.077169 | | 1 1 2 1 | 5 7 2 5 | 28 39 | (-) 1282 | 0.031533 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9770 Printed all single excitations greater than 0.198227 Printed all double excitations greater than 0.026574 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 21.3687 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3552 % Double Excitation Contribution (+/-): 0.1516 % / 0.4932 % ||T1||/||T2|| : 12.4128 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 | | 0.976188 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 6 3 5 | 8 38 | (-) 1229 | 0.029363 | | 1 1 2 1 | 4 7 2 5 | 27 39 | (+) 1281 | 0.016356 | | 2 2 1 2 | 2 1 2 1 | 5 41 | (-) 1325 | 0.016724 | | 2 2 1 2 | 3 1 4 2 | 12 44 | (-) 1431 | -0.016348 | | 2 3 1 3 | 2 3 3 2 | 8 52 | (-) 1691 | 0.016348 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9772 Printed all single excitations greater than 0.199354 Printed all double excitations greater than 0.016060 ******************************************************************************* -------------------------- 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.*** SYMMETRY CLASS NR. 3 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1892036175 5.1484923306 2 0.6647660804 18.0892052238 3 0.8212083657 22.3462163568 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -460.013677269209268 @@ 3 2 -459.538114806334079 @@ 3 3 -459.381672520993845 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.1485 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.0601 % Double Excitation Contribution : 3.9399 % ||T1||/||T2|| : 4.9378 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 | | 0.973073 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 1 1 5 1 | 13 41 | 1333 | -0.133228 | | 3 2 1 2 | 2 1 5 1 | 14 41 | 1334 | -0.043156 | | 3 3 1 3 | 3 3 3 1 | 9 49 | 1593 | -0.039801 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9839 Printed all single excitations greater than 0.196021 Printed all double excitations greater than 0.039698 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.0892 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.4243 % Double Excitation Contribution : 5.5757 % ||T1||/||T2|| : 4.1152 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 | | 0.962847 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 1 3 4 1 | 10 43 | 1396 | 0.047384 | | 4 2 2 2 | 1 3 1 1 | 16 43 | 1402 | 0.058608 | | 1 2 3 2 | 7 2 2 1 | 32 42 | 1385 | -0.161265 | | 1 2 3 2 | 8 2 2 1 | 33 42 | 1386 | -0.067795 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9815 Printed all single excitations greater than 0.194344 Printed all double excitations greater than 0.047226 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 22.3462 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7457 % Double Excitation Contribution : 2.2543 % ||T1||/||T2|| : 6.5848 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 | | 0.981510 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 3 1 4 | 1 27 | 859 | 0.034647 | | 3 2 1 2 | 1 1 5 1 | 13 41 | 1333 | -0.047200 | | 3 2 1 2 | 1 1 4 2 | 10 44 | 1429 | -0.035358 | | 3 2 1 2 | 3 2 1 2 | 3 45 | 1455 | 0.036005 | | 4 3 2 3 | 1 1 2 1 | 17 47 | 1535 | 0.034647 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9852 Printed all single excitations greater than 0.197733 Printed all double excitations greater than 0.030029 ******************************************************************************* -------------------------- 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.*** SYMMETRY CLASS NR. 3 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1672013122 4.5497791457 2 0.6530209383 17.7696036492 3 0.7852867078 21.3687383210 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -460.035679574578296 @@ 3 2 -459.549859948444180 @@ 3 3 -459.417594178940362 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.5498 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0651 % Double Excitation Contribution (+/-): 0.1639 % / 0.7709 % ||T1||/||T2|| : 10.2940 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 | | 0.985276 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 1 1 5 1 | 13 41 | (-) 1333 | 0.055438 | | 3 2 1 2 | 2 1 5 1 | 14 41 | (-) 1334 | 0.020738 | | 1 2 3 2 | 5 1 2 1 | 30 41 | (-) 1350 | -0.022408 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9873 Printed all single excitations greater than 0.199063 Printed all double excitations greater than 0.019338 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.7696 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2346 % Double Excitation Contribution (+/-): 0.5317 % / 1.2337 % ||T1||/||T2|| : 7.4595 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 | | 0.971603 | +-----------------------------------------------------------------------------+ | 1 2 3 2 | 7 2 2 1 | 32 42 | (+) 1385 | -0.059597 | | 1 2 3 2 | 7 2 2 1 | 32 42 | (-) 1385 | 0.077169 | | 1 2 3 2 | 8 2 2 1 | 33 42 | (-) 1386 | 0.031533 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9770 Printed all single excitations greater than 0.198227 Printed all double excitations greater than 0.026574 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 21.3687 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3552 % Double Excitation Contribution (+/-): 0.1516 % / 0.4932 % ||T1||/||T2|| : 12.4128 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 | | 0.976188 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 3 1 4 | 1 27 | (-) 859 | 0.016348 | | 3 2 1 2 | 1 1 5 1 | 13 41 | (-) 1333 | 0.029363 | | 3 2 1 2 | 1 1 4 2 | 10 44 | (-) 1429 | 0.016724 | | 1 2 3 2 | 7 2 2 1 | 32 42 | (+) 1385 | 0.016356 | | 4 3 2 3 | 1 1 2 1 | 17 47 | (-) 1535 | 0.016348 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9772 Printed all single excitations greater than 0.199354 Printed all double excitations greater than 0.016060 ******************************************************************************* -------------------------- 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.866 Start vector guessed from diagonal ... selected element no. 9 Start vector guessed from diagonal ... selected element no. 15 SYMMETRY CLASS NR. 4 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.8499733560 23.1289515583 2 0.8509340361 23.1550929935 3 0.9607814235 26.1441924575 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -459.352907530743096 @@ 4 2 -459.351946850647209 @@ 4 3 -459.242099463212355 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 23.1290 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4678 % Double Excitation Contribution : 1.5322 % ||T1||/||T2|| : 8.0166 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 | | 0.701430 | | 3 2 | 1 2 | 9 | | -0.701430 | +-----------------------------------------------------------------------------+ | 1 2 3 1 | 3 1 2 4 | 28 10 | 325 | 0.031230 | | 1 2 3 1 | 8 1 2 4 | 33 10 | 330 | -0.031230 | | 3 1 1 2 | 1 2 4 1 | 10 17 | 538 | 0.031230 | | 3 1 1 2 | 1 7 4 2 | 10 30 | 967 | 0.031230 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9939 Printed all single excitations greater than 0.198462 Printed all double excitations greater than 0.024756 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 23.1551 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3317 % Double Excitation Contribution : 1.6683 % ||T1||/||T2|| : 7.6773 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 | | 0.701010 | | 3 2 | 1 2 | 9 | | 0.701010 | +-----------------------------------------------------------------------------+ | 1 2 3 1 | 3 1 2 4 | 28 10 | 325 | -0.031214 | | 3 1 1 2 | 1 7 4 2 | 10 30 | 967 | 0.031214 | | 1 1 3 2 | 7 3 1 2 | 24 26 | 849 | -0.040449 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9932 Printed all single excitations greater than 0.198325 Printed all double excitations greater than 0.025832 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 26.1442 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.1585 % Double Excitation Contribution : 1.8415 % ||T1||/||T2|| : 7.3009 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 | | 0.699661 | | 3 2 | 2 2 | 10 | | -0.699661 | +-----------------------------------------------------------------------------+ | 1 2 3 1 | 3 2 2 4 | 28 11 | 358 | 0.032997 | | 1 2 3 1 | 8 2 2 4 | 33 11 | 363 | -0.032997 | | 3 1 1 2 | 2 2 4 1 | 11 17 | 539 | 0.032997 | | 3 1 1 2 | 2 7 4 2 | 11 30 | 968 | 0.032997 | | 1 1 3 2 | 7 2 1 1 | 24 17 | 552 | -0.033754 | | 1 1 3 2 | 3 3 2 2 | 28 26 | 853 | -0.033754 | | 1 1 3 2 | 8 3 2 2 | 33 26 | 858 | 0.033754 | | 1 1 3 2 | 7 7 1 2 | 24 30 | 981 | -0.033754 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9940 Printed all single excitations greater than 0.198150 Printed all double excitations greater than 0.027140 ******************************************************************************* -------------------------- 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.*** Start vector guessed from diagonal ... selected element no. 9 Start vector guessed from diagonal ... selected element no. 15 SYMMETRY CLASS NR. 4 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.8119122119 22.0932551429 2 0.8529949260 23.2111726615 3 0.9209285575 25.0597408076 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -459.390968674836870 @@ 4 2 -459.349885960706786 @@ 4 3 -459.281952329260889 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 22.0933 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.6101 % Double Excitation Contribution (+/-): 0.0954 % / 0.2945 % ||T1||/||T2|| : 15.9829 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 | | 0.704194 | | 3 2 | 1 2 | 9 | | 0.704194 | +-----------------------------------------------------------------------------+ | 1 2 3 1 | 8 1 2 4 | 33 10 | (-) 330 | -0.014527 | | 3 1 1 2 | 1 2 4 1 | 10 17 | (-) 538 | 0.014527 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9961 Printed all single excitations greater than 0.199610 Printed all double excitations greater than 0.012489 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 23.2112 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.5139 % Double Excitation Contribution (+/-): 0.0896 % / 0.3965 % ||T1||/||T2|| : 14.3078 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 | | -0.705172 | | 3 2 | 1 2 | 9 | | 0.705172 | +-----------------------------------------------------------------------------+ | 1 1 3 2 | 7 3 1 2 | 24 26 | (-) 849 | -0.020494 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9975 Printed all single excitations greater than 0.199513 Printed all double excitations greater than 0.013944 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 25.0597 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.5663 % Double Excitation Contribution (+/-): 0.0905 % / 0.3432 % ||T1||/||T2|| : 15.1524 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 | | 0.700041 | | 3 2 | 2 2 | 10 | | 0.700041 | +-----------------------------------------------------------------------------+ | 1 2 3 1 | 8 2 2 4 | 33 11 | (-) 363 | -0.015614 | | 1 2 3 1 | 7 2 1 5 | 24 14 | (-) 453 | 0.013651 | | 3 1 1 2 | 2 2 4 1 | 11 17 | (-) 539 | 0.015614 | | 3 1 1 2 | 2 3 5 2 | 14 26 | (-) 839 | -0.013651 | | 1 1 3 2 | 3 3 2 2 | 28 26 | (-) 853 | 0.016351 | | 1 1 3 2 | 7 7 1 2 | 24 30 | (+) 981 | 0.014641 | | 1 1 3 2 | 7 7 1 2 | 24 30 | (-) 981 | 0.016351 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9908 Printed all single excitations greater than 0.199566 Printed all double excitations greater than 0.013171 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 : -460.2028808867431735 Iter. 1: Coupled cluster CCSD energy : -460.2153243322617868 Iter. 2: Coupled cluster CCSD energy : -460.2197281571272924 Iter. 3: Coupled cluster CCSD energy : -460.2200125838074882 Iter. 4: Coupled cluster CCSD energy : -460.2200178286623782 Iter. 5: Coupled cluster CCSD energy : -460.2200001375831562 Iter. 6: Coupled cluster CCSD energy : -460.2200022459341540 Iter. 7: Coupled cluster CCSD energy : -460.2200020607268698 Iter. 8: Coupled cluster CCSD energy : -460.2200020283571575 Iter. 9: Coupled cluster CCSD energy : -460.2200020408717478 Iter. 10: Coupled cluster CCSD energy : -460.2200020525660875 Iter. 11: Coupled cluster CCSD energy : -460.2200020530122515 CCSD energy converged to within 0.10D-07 is -460.220002053012 Final 2-norm of the CC vector function: 1.25179762D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -460.0414809343 Total RSTAR energy: -460.2028808867 Total CCSD energy: -460.2200020530 +--------------------------------------------+ ! 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 0.3808555345 10.3636062789 2 0.6111281938 16.6296440832 3 0.7108208096 19.3424181557 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -459.839146518470557 @@ 1 2 -459.608873859204721 @@ 1 3 -459.509181243364935 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.3636 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.2350 % Double Excitation Contribution : 4.7650 % ||T1||/||T2|| : 4.4706 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 | | 0.962682 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 5 4 | 33 25 | 553 | 0.049642 | | 1 1 1 1 | 1 1 5 5 | 33 33 | 561 | -0.135364 | | 1 1 1 1 | 3 1 5 5 | 35 33 | 628 | -0.046271 | | 1 1 1 1 | 6 1 5 5 | 38 33 | 736 | -0.048517 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9757 Printed all single excitations greater than 0.195177 Printed all double excitations greater than 0.043658 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.6296 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 57.8454 % Double Excitation Contribution : 42.1546 % ||T1||/||T2|| : 1.1714 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 | | 0.722759 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 5 4 | 33 25 | 553 | -0.156862 | | 1 1 1 1 | 1 1 5 5 | 33 33 | 561 | 0.346477 | | 1 1 1 1 | 2 1 5 5 | 34 33 | 594 | 0.166142 | | 1 1 2 2 | 1 1 2 2 | 24 24 | 1678 | -0.266293 | | 1 1 3 3 | 1 1 2 2 | 26 26 | 2290 | -0.266293 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9146 Printed all single excitations greater than 0.152112 Printed all double excitations greater than 0.129853 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.3424 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 12.1798 % Double Excitation Contribution : 87.8202 % ||T1||/||T2|| : 0.3724 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 | | 0.195874 | | 1 1 | 1 5 | 33 | | 0.159499 | | 1 1 | 2 5 | 34 | | -0.180494 | | 1 1 | 3 5 | 35 | | -0.069957 | | 1 1 | 6 5 | 38 | | -0.136077 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 5 5 | 33 33 | 561 | 0.487393 | | 1 1 1 1 | 2 1 5 5 | 34 33 | 594 | 0.199520 | | 1 1 2 2 | 1 1 2 2 | 24 24 | 1678 | 0.487750 | | 1 1 3 3 | 1 1 2 2 | 26 26 | 2290 | 0.487750 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9343 Printed all single excitations greater than 0.069799 Printed all double excitations greater than 0.187425 -------------------------- 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 0.2070069432 5.6329454669 2 0.6206764734 16.8894659874 3 0.7057770447 19.2051703306 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -460.012995109762471 @@ 1 2 -459.599325579626282 @@ 1 3 -459.514225008284939 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.6329 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4959 % Double Excitation Contribution (+/-): 0.0954 % / 0.4087 % ||T1||/||T2|| : 14.0487 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 | | 0.976612 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 5 4 | 33 25 | (-) 553 | 0.019516 | | 1 1 1 1 | 2 1 5 4 | 34 25 | (-) 586 | 0.019703 | | 1 1 1 1 | 6 1 5 5 | 38 33 | (-) 736 | 0.015765 | | 2 1 2 1 | 2 1 2 4 | 45 25 | (-) 1015 | 0.018667 | | 3 1 3 1 | 2 1 2 4 | 51 25 | (-) 1300 | 0.018667 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9775 Printed all single excitations greater than 0.199495 Printed all double excitations greater than 0.014200 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.8895 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.1510 % Double Excitation Contribution (+/-): 0.1035 % / 3.7455 % ||T1||/||T2|| : 4.9981 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 | | 0.927638 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 5 4 | 33 25 | (-) 553 | -0.088300 | | 1 1 1 1 | 2 1 5 5 | 34 33 | (-) 594 | 0.039979 | | 1 2 2 1 | 1 2 2 5 | 24 14 | (-) 1668 | -0.048125 | | 1 1 2 2 | 5 1 2 2 | 28 24 | (-) 1780 | -0.051123 | | 4 1 3 2 | 1 1 2 2 | 33 24 | (-) 1930 | 0.051123 | | 1 3 3 1 | 1 2 2 5 | 26 14 | (-) 2278 | -0.048125 | | 1 4 3 2 | 1 1 2 2 | 26 17 | (-) 2281 | -0.051123 | | 1 1 3 3 | 5 1 2 2 | 30 26 | (-) 2400 | 0.051123 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9407 Printed all single excitations greater than 0.196113 Printed all double excitations greater than 0.039238 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.2052 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0367 % Double Excitation Contribution (+/-): 0.1263 % / 0.8370 % ||T1||/||T2|| : 10.1394 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 | | 0.974087 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 2 5 4 | 33 26 | (-) 554 | 0.023422 | | 1 1 1 1 | 2 1 5 5 | 34 33 | (-) 594 | 0.050059 | | 1 1 1 1 | 4 1 5 5 | 36 33 | (-) 663 | -0.022414 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9759 Printed all single excitations greater than 0.199034 Printed all double excitations greater than 0.019630 ******************************************************************************* -------------------------- 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 0.1799863866 4.8976787193 2 0.6331705513 17.2294471418 3 0.6694590281 18.2169068260 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -460.040015666378622 @@ 2 2 -459.586831501714528 @@ 2 3 -459.550543024928174 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.8977 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.0052 % Double Excitation Contribution : 8.9948 % ||T1||/||T2|| : 3.1808 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 | | 0.946143 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 6 3 5 | 8 38 | 1229 | -0.236639 | | 2 1 1 1 | 3 6 3 5 | 9 38 | 1230 | -0.065694 | | 4 1 3 1 | 1 5 2 5 | 33 37 | 1221 | -0.064478 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9796 Printed all single excitations greater than 0.190793 Printed all double excitations greater than 0.059983 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.2294 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 26.6597 % Double Excitation Contribution : 73.3403 % ||T1||/||T2|| : 0.6029 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 | | 0.249905 | | 1 2 | 2 2 | 25 | | -0.435912 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 6 3 5 | 8 38 | 1229 | 0.789286 | | 1 1 2 1 | 4 7 2 5 | 27 39 | 1281 | 0.214056 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9598 Printed all single excitations greater than 0.103266 Printed all double excitations greater than 0.171278 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 18.2169 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 61.7490 % Double Excitation Contribution : 38.2510 % ||T1||/||T2|| : 1.2706 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 | | 0.772125 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 6 3 5 | 8 38 | 1229 | 0.570193 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9598 Printed all single excitations greater than 0.157161 Printed all double excitations greater than 0.123695 ******************************************************************************* -------------------------- 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 0.1625835451 4.4241233130 2 0.5878356226 15.9958209798 3 0.6525388019 17.7564840494 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -460.057418507873535 @@ 2 2 -459.632166430379414 @@ 2 3 -459.567463251150627 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.4241 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0968 % Double Excitation Contribution (+/-): 0.1199 % / 1.7834 % ||T1||/||T2|| : 7.1793 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 | | 0.979771 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 6 3 5 | 8 38 | (-) 1229 | 0.102307 | | 2 1 1 1 | 3 6 3 5 | 9 38 | (-) 1230 | 0.032999 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9857 Printed all single excitations greater than 0.198088 Printed all double excitations greater than 0.027592 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.9958 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 27.2243 % Double Excitation Contribution (+/-): 1.7669 % / 71.0088 % ||T1||/||T2|| : 0.6116 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 | | 0.352677 | | 1 2 | 2 2 | 25 | | -0.295976 | | 1 2 | 6 2 | 29 | | -0.212945 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 6 3 5 | 8 38 | (-) 1229 | -0.796482 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9443 Printed all single excitations greater than 0.104354 Printed all double excitations greater than 0.170617 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.7565 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.9455 % Double Excitation Contribution (+/-): 0.1862 % / 3.8682 % ||T1||/||T2|| : 4.8646 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 | | 0.958927 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 6 3 5 | 8 38 | (-) 1229 | -0.149295 | | 1 1 2 1 | 4 7 2 5 | 27 39 | (-) 1281 | 0.078798 | | 1 1 2 1 | 5 7 2 5 | 28 39 | (-) 1282 | 0.044094 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9747 Printed all single excitations greater than 0.195904 Printed all double excitations greater than 0.040271 ******************************************************************************* -------------------------- 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 0.1799863866 4.8976787193 2 0.6331705513 17.2294471418 3 0.6694590281 18.2169068260 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -460.040015666378622 @@ 3 2 -459.586831501714528 @@ 3 3 -459.550543024928174 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.8977 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.0052 % Double Excitation Contribution : 8.9948 % ||T1||/||T2|| : 3.1808 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 | | 0.946143 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 2 1 2 1 | 5 41 | 1325 | -0.064478 | | 3 2 1 2 | 1 1 5 1 | 13 41 | 1333 | -0.236639 | | 3 2 1 2 | 2 1 5 1 | 14 41 | 1334 | -0.065694 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9796 Printed all single excitations greater than 0.190793 Printed all double excitations greater than 0.059983 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.2294 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 26.6597 % Double Excitation Contribution : 73.3403 % ||T1||/||T2|| : 0.6029 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 | | 0.249905 | | 1 3 | 2 2 | 27 | | -0.435912 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 1 1 5 1 | 13 41 | 1333 | 0.789286 | | 1 2 3 2 | 7 2 2 1 | 32 42 | 1385 | 0.214056 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9598 Printed all single excitations greater than 0.103266 Printed all double excitations greater than 0.171278 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 18.2169 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 61.7490 % Double Excitation Contribution : 38.2510 % ||T1||/||T2|| : 1.2706 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 | | 0.772125 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 1 1 5 1 | 13 41 | 1333 | 0.570193 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9598 Printed all single excitations greater than 0.157161 Printed all double excitations greater than 0.123695 ******************************************************************************* -------------------------- 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 0.1625835451 4.4241233130 2 0.5878356226 15.9958209798 3 0.6525388019 17.7564840494 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -460.057418507873535 @@ 3 2 -459.632166430379414 @@ 3 3 -459.567463251150627 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.4241 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0968 % Double Excitation Contribution (+/-): 0.1199 % / 1.7834 % ||T1||/||T2|| : 7.1793 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 | | 0.979771 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 1 1 5 1 | 13 41 | (-) 1333 | 0.102307 | | 3 2 1 2 | 2 1 5 1 | 14 41 | (-) 1334 | 0.032999 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9857 Printed all single excitations greater than 0.198088 Printed all double excitations greater than 0.027592 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.9958 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 27.2243 % Double Excitation Contribution (+/-): 1.7669 % / 71.0088 % ||T1||/||T2|| : 0.6116 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 | | 0.352677 | | 1 3 | 2 2 | 27 | | -0.295976 | | 1 3 | 6 2 | 31 | | -0.212945 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 1 1 5 1 | 13 41 | (-) 1333 | -0.796482 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9443 Printed all single excitations greater than 0.104354 Printed all double excitations greater than 0.170617 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.7565 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.9455 % Double Excitation Contribution (+/-): 0.1862 % / 3.8682 % ||T1||/||T2|| : 4.8646 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 | | 0.958927 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 1 1 5 1 | 13 41 | (-) 1333 | -0.149295 | | 1 2 3 2 | 7 2 2 1 | 32 42 | (-) 1385 | 0.078798 | | 1 2 3 2 | 8 2 2 1 | 33 42 | (-) 1386 | 0.044094 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9747 Printed all single excitations greater than 0.195904 Printed all double excitations greater than 0.040271 ******************************************************************************* -------------------------- 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 0.6588586637 17.9284562370 2 0.8417787706 22.9059655459 3 0.8451307900 22.9971786335 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -459.561143389348047 @@ 4 2 -459.378223282437034 @@ 4 3 -459.374871263042508 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 17.9285 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.4791 % Double Excitation Contribution : 99.5209 % ||T1||/||T2|| : 0.0694 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 | | -0.039111 | | 2 3 | 2 2 | 16 | | -0.029356 | | 3 2 | 1 2 | 9 | | -0.039111 | | 3 2 | 2 2 | 10 | | -0.029356 | +-----------------------------------------------------------------------------+ | 1 1 3 2 | 7 3 1 2 | 24 26 | 849 | 0.952012 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9545 Printed all single excitations greater than 0.013844 Printed all double excitations greater than 0.199520 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 22.9060 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.7609 % Double Excitation Contribution : 3.2391 % ||T1||/||T2|| : 5.4656 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 | | 0.695522 | | 3 2 | 1 2 | 9 | | -0.695522 | +-----------------------------------------------------------------------------+ | 1 2 3 1 | 3 1 2 4 | 28 10 | 325 | 0.039386 | | 1 2 3 1 | 8 1 2 4 | 33 10 | 330 | -0.039386 | | 3 1 1 2 | 1 2 4 1 | 10 17 | 538 | 0.039386 | | 3 1 1 2 | 1 7 4 2 | 10 30 | 967 | 0.039386 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9868 Printed all single excitations greater than 0.196734 Printed all double excitations greater than 0.035995 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 22.9972 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.7959 % Double Excitation Contribution : 3.2041 % ||T1||/||T2|| : 5.4964 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 | -0.037712 | | 3 1 1 2 | 1 7 4 2 | 10 30 | 967 | 0.037712 | | 1 1 3 2 | 7 3 1 2 | 24 26 | 849 | 0.044144 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9859 Printed all single excitations greater than 0.196770 Printed all double excitations greater than 0.035800 ******************************************************************************* -------------------------- 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 0.6033966617 16.4192583931 2 0.8065730328 21.9479686882 3 0.8445312901 22.9808654109 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -459.616605391290818 @@ 4 2 -459.413429020236890 @@ 4 3 -459.375470762960731 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.4193 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.2931 % Double Excitation Contribution (+/-): 0.2677 % / 98.4391 % ||T1||/||T2|| : 0.1145 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 | | 0.063884 | | 2 3 | 2 2 | 16 | | 0.048791 | | 3 2 | 1 2 | 9 | | -0.063884 | | 3 2 | 2 2 | 10 | | -0.048791 | +-----------------------------------------------------------------------------+ | 1 1 3 2 | 7 3 1 2 | 24 26 | (-) 849 | 0.946514 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9533 Printed all single excitations greater than 0.022743 Printed all double excitations greater than 0.198703 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 21.9480 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2737 % Double Excitation Contribution (+/-): 0.1003 % / 0.6260 % ||T1||/||T2|| : 11.6912 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 | | 0.703306 | | 3 2 | 1 2 | 9 | | 0.703306 | +-----------------------------------------------------------------------------+ | 1 2 3 1 | 8 1 2 4 | 33 10 | (-) 330 | -0.018909 | | 3 1 1 2 | 1 2 4 1 | 10 17 | (-) 538 | 0.018909 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9950 Printed all single excitations greater than 0.199272 Printed all double excitations greater than 0.017045 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 22.9809 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0335 % Double Excitation Contribution (+/-): 0.1275 % / 0.8390 % ||T1||/||T2|| : 10.1228 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 | | -0.703490 | | 3 2 | 1 2 | 9 | | 0.703490 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 4 4 | 10 10 | (-) 307 | -0.013878 | | 3 2 1 1 | 1 1 5 4 | 13 10 | (-) 310 | 0.005459 | | 3 2 1 1 | 2 1 5 4 | 14 10 | (-) 311 | -0.012953 | | 3 2 1 1 | 1 2 5 4 | 13 11 | (-) 343 | -0.007260 | | 3 2 1 1 | 1 1 4 5 | 10 13 | (-) 406 | 0.005459 | | 3 2 1 1 | 2 1 4 5 | 11 13 | (+) 407 | -0.006134 | | 3 2 1 1 | 2 1 4 5 | 11 13 | (-) 407 | -0.007260 | | 3 2 1 1 | 2 1 5 5 | 14 13 | (-) 410 | 0.004119 | | 3 2 1 1 | 1 2 4 5 | 10 14 | (+) 439 | -0.006134 | | 3 2 1 1 | 1 2 4 5 | 10 14 | (-) 439 | -0.012953 | | 3 2 1 1 | 1 2 5 5 | 13 14 | (-) 442 | 0.004119 | | 1 2 3 1 | 7 1 1 4 | 24 10 | (-) 321 | 0.009404 | | 1 2 3 1 | 8 1 1 4 | 25 10 | (-) 322 | 0.007589 | | 1 2 3 1 | 1 1 2 4 | 26 10 | (-) 323 | -0.005097 | | 1 2 3 1 | 3 1 2 4 | 28 10 | (-) 325 | 0.011699 | | 1 2 3 1 | 4 1 2 4 | 29 10 | (-) 326 | -0.009074 | | 1 2 3 1 | 8 1 2 4 | 33 10 | (+) 330 | 0.006021 | | 1 2 3 1 | 8 1 2 4 | 33 10 | (-) 330 | -0.011699 | | 1 2 3 1 | 7 2 1 4 | 24 11 | (-) 354 | 0.004496 | | 1 2 3 1 | 1 2 2 4 | 26 11 | (-) 356 | 0.004250 | | 1 2 3 1 | 7 1 1 5 | 24 13 | (-) 420 | 0.012809 | | 1 2 3 1 | 1 1 2 5 | 26 13 | (-) 422 | 0.005082 | | 1 2 3 1 | 7 2 1 5 | 24 14 | (-) 453 | 0.007043 | | 1 2 3 1 | 1 2 2 5 | 26 14 | (-) 455 | -0.009388 | | 1 2 3 1 | 2 2 2 5 | 27 14 | (-) 456 | -0.006530 | | 3 1 1 2 | 1 2 4 1 | 10 17 | (+) 538 | -0.006021 | | 3 1 1 2 | 1 2 4 1 | 10 17 | (-) 538 | -0.011699 | | 3 1 1 2 | 1 3 4 2 | 10 26 | (-) 835 | 0.009404 | | 3 1 1 2 | 2 3 4 2 | 11 26 | (-) 836 | 0.004496 | | 3 1 1 2 | 1 3 5 2 | 13 26 | (-) 838 | 0.012809 | | 3 1 1 2 | 2 3 5 2 | 14 26 | (-) 839 | 0.007043 | | 3 1 1 2 | 1 4 4 2 | 10 27 | (-) 868 | 0.007589 | | 3 1 1 2 | 1 5 4 2 | 10 28 | (-) 901 | -0.005097 | | 3 1 1 2 | 2 5 4 2 | 11 28 | (-) 902 | 0.004250 | | 3 1 1 2 | 1 5 5 2 | 13 28 | (-) 904 | 0.005082 | | 3 1 1 2 | 2 5 5 2 | 14 28 | (-) 905 | -0.009388 | | 3 1 1 2 | 2 6 5 2 | 14 29 | (-) 938 | -0.006530 | | 3 1 1 2 | 1 7 4 2 | 10 30 | (-) 967 | -0.011699 | | 3 1 1 2 | 1 8 4 2 | 10 31 | (-) 1000 | -0.009074 | | 1 1 3 2 | 7 2 1 1 | 24 17 | (-) 552 | 0.004920 | | 1 1 3 2 | 1 2 2 1 | 26 17 | (-) 554 | -0.009034 | | 1 1 3 2 | 2 2 2 1 | 27 17 | (-) 555 | -0.006699 | | 1 1 3 2 | 3 2 2 1 | 28 17 | (-) 556 | -0.006452 | | 1 1 3 2 | 8 2 2 1 | 33 17 | (-) 561 | 0.016950 | | 1 1 3 2 | 7 3 1 2 | 24 26 | (-) 849 | 0.018827 | | 1 1 3 2 | 1 3 2 2 | 26 26 | (-) 851 | -0.009014 | | 1 1 3 2 | 2 3 2 2 | 27 26 | (-) 852 | 0.005221 | | 1 1 3 2 | 3 3 2 2 | 28 26 | (-) 853 | -0.004920 | | 1 1 3 2 | 4 3 2 2 | 29 26 | (-) 854 | 0.005371 | | 1 1 3 2 | 8 3 2 2 | 33 26 | (-) 858 | 0.004920 | | 1 1 3 2 | 7 4 1 2 | 24 27 | (+) 882 | -0.010158 | | 1 1 3 2 | 1 4 2 2 | 26 27 | (-) 884 | 0.004671 | | 1 1 3 2 | 2 4 2 2 | 27 27 | (-) 885 | 0.009075 | | 1 1 3 2 | 4 4 2 2 | 29 27 | (-) 887 | 0.004887 | | 1 1 3 2 | 7 5 1 2 | 24 28 | (-) 915 | -0.009014 | | 1 1 3 2 | 8 5 1 2 | 25 28 | (+) 916 | -0.004358 | | 1 1 3 2 | 8 5 1 2 | 25 28 | (-) 916 | 0.004671 | | 1 1 3 2 | 2 5 2 2 | 27 28 | (-) 918 | 0.009606 | | 1 1 3 2 | 3 5 2 2 | 28 28 | (-) 919 | 0.009034 | | 1 1 3 2 | 4 5 2 2 | 29 28 | (-) 920 | -0.004015 | | 1 1 3 2 | 8 5 2 2 | 33 28 | (-) 924 | -0.009034 | | 1 1 3 2 | 7 6 1 2 | 24 29 | (+) 948 | -0.015603 | | 1 1 3 2 | 7 6 1 2 | 24 29 | (-) 948 | 0.005221 | | 1 1 3 2 | 8 6 1 2 | 25 29 | (+) 949 | -0.004587 | | 1 1 3 2 | 8 6 1 2 | 25 29 | (-) 949 | 0.009075 | | 1 1 3 2 | 1 6 2 2 | 26 29 | (+) 950 | 0.005367 | | 1 1 3 2 | 1 6 2 2 | 26 29 | (-) 950 | 0.009606 | | 1 1 3 2 | 2 6 2 2 | 27 29 | (-) 951 | 0.008666 | | 1 1 3 2 | 3 6 2 2 | 28 29 | (-) 952 | 0.006699 | | 1 1 3 2 | 8 6 2 2 | 33 29 | (-) 957 | -0.006699 | | 1 1 3 2 | 7 7 1 2 | 24 30 | (-) 981 | 0.004920 | | 1 1 3 2 | 1 7 2 2 | 26 30 | (-) 983 | -0.009034 | | 1 1 3 2 | 2 7 2 2 | 27 30 | (-) 984 | -0.006699 | | 1 1 3 2 | 3 7 2 2 | 28 30 | (-) 985 | -0.016950 | | 1 1 3 2 | 8 7 2 2 | 33 30 | (-) 990 | 0.006452 | | 1 1 3 2 | 7 8 1 2 | 24 31 | (-) 1014 | 0.005371 | | 1 1 3 2 | 8 8 1 2 | 25 31 | (+) 1015 | -0.005268 | | 1 1 3 2 | 8 8 1 2 | 25 31 | (-) 1015 | 0.004887 | | 1 1 3 2 | 1 8 2 2 | 26 31 | (+) 1016 | -0.005794 | | 1 1 3 2 | 1 8 2 2 | 26 31 | (-) 1016 | -0.004015 | | 1 1 3 2 | 2 8 2 2 | 27 31 | (+) 1017 | -0.006952 | | 1 1 3 2 | 4 8 2 2 | 29 31 | (-) 1019 | -0.006515 | | 4 1 1 1 | 1 5 2 2 | 2 13 | (-) 1295 | 0.015362 | | 4 1 1 1 | 1 8 3 2 | 3 16 | (-) 1347 | -0.004703 | | 4 1 1 1 | 1 3 2 4 | 2 27 | (+) 1533 | 0.005731 | | 4 1 1 1 | 1 3 3 4 | 3 27 | (+) 1534 | 0.006021 | | 4 1 1 1 | 1 3 3 4 | 3 27 | (-) 1534 | 0.015362 | | 4 1 1 1 | 1 4 1 4 | 1 28 | (-) 1549 | -0.016438 | | 4 1 1 1 | 1 6 2 4 | 2 30 | (-) 1584 | -0.004068 | | 3 1 2 1 | 2 3 1 4 | 7 27 | (-) 1538 | 0.015065 | | 3 1 2 1 | 1 3 2 4 | 9 27 | (+) 1540 | -0.004214 | | 3 1 2 1 | 1 3 2 4 | 9 27 | (-) 1540 | 0.004929 | | 3 1 2 1 | 3 3 2 4 | 11 27 | (-) 1542 | -0.004703 | | 3 1 2 1 | 2 6 2 4 | 10 30 | (+) 1592 | 0.005738 | | 3 1 2 1 | 1 7 2 4 | 9 31 | (-) 1608 | 0.007712 | | 3 1 2 1 | 1 1 2 5 | 9 33 | (-) 1642 | 0.007179 | | 3 1 2 1 | 2 1 2 5 | 10 33 | (-) 1643 | 0.004130 | | 3 1 2 1 | 2 2 2 5 | 10 34 | (-) 1660 | 0.004130 | | 2 1 3 1 | 2 4 1 2 | 13 12 | (-) 1289 | -0.015362 | | 2 1 3 1 | 3 7 1 2 | 14 15 | (-) 1341 | 0.004703 | | 2 1 3 1 | 2 2 2 4 | 16 26 | (-) 1530 | 0.007431 | | 2 1 3 1 | 3 2 2 4 | 17 26 | (+) 1531 | 0.004014 | | 2 1 3 1 | 3 5 2 4 | 17 29 | (-) 1582 | -0.005225 | | 2 1 3 1 | 2 6 1 4 | 13 30 | (+) 1595 | 0.004840 | | 4 2 1 2 | 1 2 5 2 | 5 45 | (-) 1842 | -0.007431 | | 3 2 2 2 | 1 2 1 2 | 6 45 | (+) 1843 | -0.004014 | | 3 2 2 2 | 3 2 1 2 | 8 45 | (+) 1845 | -0.005731 | | 3 2 2 2 | 1 2 2 2 | 9 45 | (+) 1846 | 0.006021 | | 3 2 2 2 | 1 2 2 2 | 9 45 | (-) 1846 | 0.015362 | | 2 2 3 2 | 2 2 1 2 | 13 45 | (-) 1850 | -0.015065 | | 2 2 3 2 | 1 2 2 2 | 15 45 | (+) 1852 | 0.004214 | | 2 2 3 2 | 1 2 2 2 | 15 45 | (-) 1852 | -0.004929 | | 2 2 3 2 | 3 2 2 2 | 17 45 | (-) 1854 | -0.004703 | | 2 2 3 2 | 2 3 1 2 | 13 46 | (-) 1867 | 0.016438 | | 4 3 1 3 | 1 3 2 1 | 2 49 | (+) 1907 | -0.004840 | | 3 3 2 3 | 1 2 1 1 | 6 48 | (-) 1894 | 0.005225 | | 3 3 2 3 | 3 2 1 1 | 8 48 | (-) 1896 | 0.004068 | | 3 3 2 3 | 1 3 2 1 | 9 49 | (-) 1914 | -0.007712 | | 3 3 2 3 | 2 3 2 2 | 10 52 | (-) 1966 | -0.004130 | | 2 3 3 3 | 2 2 2 1 | 16 48 | (+) 1904 | -0.005738 | | 2 3 3 3 | 1 2 2 2 | 15 51 | (-) 1954 | -0.007179 | | 2 3 3 3 | 2 2 2 2 | 16 51 | (-) 1955 | -0.004130 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9992 Printed all single excitations greater than 0.199031 Printed all double excitations greater than 0.003932 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 : -460.2200020530122515 Iter. 1: Coupled cluster CC3 energy : -460.2229718338938937 Iter. 2: Coupled cluster CC3 energy : -460.2232563761070878 Iter. 3: Coupled cluster CC3 energy : -460.2234193076292854 Iter. 4: Coupled cluster CC3 energy : -460.2234302443208094 Iter. 5: Coupled cluster CC3 energy : -460.2234275893194990 Iter. 6: Coupled cluster CC3 energy : -460.2234266781622409 Iter. 7: Coupled cluster CC3 energy : -460.2234264692942247 Iter. 8: Coupled cluster CC3 energy : -460.2234264668862238 CC3 energy converged to within 0.10D-07 is -460.223426466886 Final 2-norm of the CC vector function: 1.23030700D-06 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -460.0414809343 Total RSTAR energy: -460.2200020530 Total CC3 energy: -460.2234264669 +--------------------------------------------+ ! 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= 0.710821 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3764079619 10.2425816697 2 0.5647636366 15.3680003028 3 0.6594086520 17.9434221813 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -459.847018505033930 @@ 1 2 -459.658662830304991 @@ 1 3 -459.564017814873978 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.2426 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.4323 % Double Excitation Contribution : 5.5677 % ||T1||/||T2|| : 4.1183 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 | | 0.958899 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 5 4 | 33 25 | 553 | 0.057206 | | 1 1 1 1 | 1 1 5 5 | 33 33 | 561 | -0.154860 | | 1 1 1 1 | 3 1 5 5 | 35 33 | 628 | -0.048729 | | 1 1 1 1 | 6 1 5 5 | 38 33 | 736 | -0.047474 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9754 Printed all single excitations greater than 0.194353 Printed all double excitations greater than 0.047192 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.3680 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 33.3713 % Double Excitation Contribution : 66.6287 % ||T1||/||T2|| : 0.7077 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 | | 0.536689 | | 1 1 | 1 5 | 33 | | 0.136042 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 5 5 | 33 33 | 561 | 0.375142 | | 1 1 2 2 | 1 1 2 2 | 24 24 | 1678 | -0.434344 | | 1 1 3 3 | 1 1 2 2 | 26 26 | 2290 | -0.434344 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9081 Printed all single excitations greater than 0.115536 Printed all double excitations greater than 0.163253 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.9434 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 27.2845 % Double Excitation Contribution : 72.7155 % ||T1||/||T2|| : 0.6126 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 | | 0.432824 | | 1 1 | 1 5 | 33 | | 0.211455 | | 1 1 | 2 5 | 34 | | -0.109472 | | 1 1 | 6 5 | 38 | | -0.133579 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 5 5 | 33 33 | 561 | 0.510202 | | 1 1 1 1 | 2 1 5 5 | 34 33 | 594 | 0.213193 | | 1 1 2 2 | 1 1 2 2 | 24 24 | 1678 | 0.399799 | | 1 1 3 3 | 1 1 2 2 | 26 26 | 2290 | 0.399799 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9420 Printed all single excitations greater than 0.104469 Printed all double excitations greater than 0.170547 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= 0.659409 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.376552 10.246502 2 0.566152 15.405775 3 0.660511 17.973425 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= 0.660511 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.376549 10.246428 2 0.566129 15.405148 3 0.660491 17.972880 Converged root to diff. 0.000020 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 3 -459.562935275880420 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.2464 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.4495 % Double Excitation Contribution : 5.5505 % ||T1||/||T2|| : 4.1251 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 | | 0.958982 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 5 4 | 33 25 | 553 | 0.057012 | | 1 1 1 1 | 1 1 5 5 | 33 33 | 561 | -0.154468 | | 1 1 1 1 | 3 1 5 5 | 35 33 | 628 | -0.048698 | | 1 1 1 1 | 6 1 5 5 | 38 33 | 736 | -0.047515 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9754 Printed all single excitations greater than 0.194370 Printed all double excitations greater than 0.047119 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.4051 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 33.9468 % Double Excitation Contribution : 66.0532 % ||T1||/||T2|| : 0.7169 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 | | 0.541578 | | 1 1 | 1 5 | 33 | | 0.136450 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 5 5 | 33 33 | 561 | 0.375726 | | 1 1 2 2 | 1 1 2 2 | 24 24 | 1678 | -0.430324 | | 1 1 3 3 | 1 1 2 2 | 26 26 | 2290 | -0.430324 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9074 Printed all single excitations greater than 0.116528 Printed all double excitations greater than 0.162546 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.9729 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 26.9598 % Double Excitation Contribution : 73.0402 % ||T1||/||T2|| : 0.6075 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 | | 0.429777 | | 1 1 | 1 5 | 33 | | 0.210080 | | 1 1 | 2 5 | 34 | | -0.110164 | | 1 1 | 6 5 | 38 | | -0.133337 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 5 5 | 33 33 | 561 | 0.508163 | | 1 1 1 1 | 2 1 5 5 | 34 33 | 594 | 0.212594 | | 1 1 2 2 | 1 1 2 2 | 24 24 | 1678 | 0.402954 | | 1 1 3 3 | 1 1 2 2 | 26 26 | 2290 | 0.402954 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9418 Printed all single excitations greater than 0.103846 Printed all double excitations greater than 0.170927 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= 0.566129 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.376797 10.253172 2 0.568470 15.468856 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= 0.568470 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.376792 10.253030 2 0.568430 15.467779 Converged root to diff. 0.000040 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -459.654996048264479 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.2530 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.4785 % Double Excitation Contribution : 5.5215 % ||T1||/||T2|| : 4.1366 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 | | 0.959119 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 5 4 | 33 25 | 553 | 0.056663 | | 1 1 1 1 | 1 1 5 5 | 33 33 | 561 | -0.153816 | | 1 1 1 1 | 3 1 5 5 | 35 33 | 628 | -0.048640 | | 1 1 1 1 | 6 1 5 5 | 38 33 | 736 | -0.047585 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9754 Printed all single excitations greater than 0.194400 Printed all double excitations greater than 0.046996 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.4678 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 34.9426 % Double Excitation Contribution : 65.0574 % ||T1||/||T2|| : 0.7329 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 | | 0.549946 | | 1 1 | 1 5 | 33 | | 0.137111 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 5 5 | 33 33 | 561 | 0.376701 | | 1 1 2 2 | 1 1 2 2 | 24 24 | 1678 | -0.423339 | | 1 1 3 3 | 1 1 2 2 | 26 26 | 2290 | -0.423339 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9064 Printed all single excitations greater than 0.118224 Printed all double excitations greater than 0.161316 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.376792 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.377248 10.265449 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.377248 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.377247 10.265426 Converged root to diff. 0.000001 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -459.846178997813752 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.2654 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.5329 % Double Excitation Contribution : 5.4671 % ||T1||/||T2|| : 4.1583 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 | | 0.959378 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 5 4 | 33 25 | 553 | 0.056113 | | 1 1 1 1 | 1 1 5 5 | 33 33 | 561 | -0.152532 | | 1 1 1 1 | 3 1 5 5 | 35 33 | 628 | -0.048525 | | 1 1 1 1 | 6 1 5 5 | 38 33 | 736 | -0.047709 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9754 Printed all single excitations greater than 0.194456 Printed all double excitations greater than 0.046764 -------------------------- 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= 0.705777 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2074447310 5.6448582774 2 0.6156514828 16.7527290377 3 0.7045340241 19.1713460179 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -460.015981735891387 @@ 1 2 -459.607774984093794 @@ 1 3 -459.518892442817560 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.6449 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4586 % Double Excitation Contribution (+/-): 0.0992 % / 0.4422 % ||T1||/||T2|| : 13.5544 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 | | 0.976686 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 5 4 | 33 25 | (-) 553 | 0.021645 | | 1 1 1 1 | 2 1 5 4 | 34 25 | (-) 586 | 0.020897 | | 1 1 1 1 | 6 1 5 5 | 38 33 | (-) 736 | 0.016193 | | 2 1 2 1 | 2 1 2 4 | 45 25 | (-) 1015 | 0.019271 | | 3 1 3 1 | 2 1 2 4 | 51 25 | (-) 1300 | 0.019271 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9777 Printed all single excitations greater than 0.199458 Printed all double excitations greater than 0.014715 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.7527 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.3125 % Double Excitation Contribution (+/-): 0.1230 % / 4.5645 % ||T1||/||T2|| : 4.5093 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 | | 0.924347 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 5 4 | 33 25 | (-) 553 | -0.103579 | | 1 1 1 1 | 2 1 5 5 | 34 33 | (-) 594 | 0.044649 | | 1 2 2 1 | 1 2 2 5 | 24 14 | (-) 1668 | -0.049901 | | 1 1 2 2 | 5 1 2 2 | 28 24 | (-) 1780 | -0.056466 | | 4 1 3 2 | 1 1 2 2 | 33 24 | (-) 1930 | 0.056466 | | 1 3 3 1 | 1 2 2 5 | 26 14 | (-) 2278 | -0.049901 | | 1 4 3 2 | 1 1 2 2 | 26 17 | (-) 2281 | -0.056466 | | 1 1 3 3 | 5 1 2 2 | 30 26 | (-) 2400 | 0.056466 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9407 Printed all single excitations greater than 0.195256 Printed all double excitations greater than 0.043301 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.1713 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8973 % Double Excitation Contribution (+/-): 0.1413 % / 0.9613 % ||T1||/||T2|| : 9.4704 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 | | 0.973078 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 2 5 4 | 33 26 | (-) 554 | 0.026157 | | 1 1 1 1 | 2 1 5 5 | 34 33 | (-) 594 | 0.056293 | | 1 1 1 1 | 4 1 5 5 | 36 33 | (-) 663 | -0.023205 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9753 Printed all single excitations greater than 0.198894 Printed all double excitations greater than 0.021002 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= 0.704534 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.207445 5.644866 2 0.615651 16.752716 3 0.704535 19.171362 Converged root to diff. -0.000001 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 3 -459.518891847692146 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.6449 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4586 % Double Excitation Contribution (+/-): 0.0992 % / 0.4422 % ||T1||/||T2|| : 13.5544 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 | | 0.976686 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 5 4 | 33 25 | (-) 553 | 0.021645 | | 1 1 1 1 | 2 1 5 4 | 34 25 | (-) 586 | 0.020897 | | 1 1 1 1 | 6 1 5 5 | 38 33 | (-) 736 | 0.016193 | | 2 1 2 1 | 2 1 2 4 | 45 25 | (-) 1015 | 0.019271 | | 3 1 3 1 | 2 1 2 4 | 51 25 | (-) 1300 | 0.019271 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9777 Printed all single excitations greater than 0.199458 Printed all double excitations greater than 0.014715 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.7527 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.3125 % Double Excitation Contribution (+/-): 0.1230 % / 4.5645 % ||T1||/||T2|| : 4.5093 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 | | 0.924347 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 5 4 | 33 25 | (-) 553 | -0.103579 | | 1 1 1 1 | 2 1 5 5 | 34 33 | (-) 594 | 0.044649 | | 1 2 2 1 | 1 2 2 5 | 24 14 | (-) 1668 | -0.049901 | | 1 1 2 2 | 5 1 2 2 | 28 24 | (-) 1780 | -0.056466 | | 4 1 3 2 | 1 1 2 2 | 33 24 | (-) 1930 | 0.056466 | | 1 3 3 1 | 1 2 2 5 | 26 14 | (-) 2278 | -0.049901 | | 1 4 3 2 | 1 1 2 2 | 26 17 | (-) 2281 | -0.056466 | | 1 1 3 3 | 5 1 2 2 | 30 26 | (-) 2400 | 0.056466 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9407 Printed all single excitations greater than 0.195256 Printed all double excitations greater than 0.043301 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.1714 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8973 % Double Excitation Contribution (+/-): 0.1413 % / 0.9613 % ||T1||/||T2|| : 9.4704 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 | | 0.973078 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 2 5 4 | 33 26 | (-) 554 | 0.026158 | | 1 1 1 1 | 2 1 5 5 | 34 33 | (-) 594 | 0.056293 | | 1 1 1 1 | 4 1 5 5 | 36 33 | (-) 663 | -0.023205 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9753 Printed all single excitations greater than 0.198894 Printed all double excitations greater than 0.021002 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= 0.615651 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.207492 5.646136 2 0.615912 16.759819 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= 0.615912 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.207492 5.646134 2 0.615912 16.759821 Converged root to diff. -0.000000 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -459.607514341544857 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.6461 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4599 % Double Excitation Contribution (+/-): 0.0990 % / 0.4411 % ||T1||/||T2|| : 13.5700 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 | | 0.976685 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 5 4 | 33 25 | (-) 553 | 0.021563 | | 1 1 1 1 | 2 1 5 4 | 34 25 | (-) 586 | 0.020861 | | 1 1 1 1 | 6 1 5 5 | 38 33 | (-) 736 | 0.016180 | | 2 1 2 1 | 2 1 2 4 | 45 25 | (-) 1015 | 0.019253 | | 3 1 3 1 | 2 1 2 4 | 51 25 | (-) 1300 | 0.019253 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9777 Printed all single excitations greater than 0.199459 Printed all double excitations greater than 0.014699 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.7598 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.3477 % Double Excitation Contribution (+/-): 0.1222 % / 4.5301 % ||T1||/||T2|| : 4.5271 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 | | 0.924464 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 5 4 | 33 25 | (-) 553 | -0.102880 | | 1 1 1 1 | 2 1 5 5 | 34 33 | (-) 594 | 0.044468 | | 1 2 2 1 | 1 2 2 5 | 24 14 | (-) 1668 | -0.049849 | | 1 1 2 2 | 5 1 2 2 | 28 24 | (-) 1780 | -0.056282 | | 4 1 3 2 | 1 1 2 2 | 33 24 | (-) 1930 | 0.056282 | | 1 3 3 1 | 1 2 2 5 | 26 14 | (-) 2278 | -0.049849 | | 1 4 3 2 | 1 1 2 2 | 26 17 | (-) 2281 | -0.056282 | | 1 1 3 3 | 5 1 2 2 | 30 26 | (-) 2400 | 0.056282 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9407 Printed all single excitations greater than 0.195292 Printed all double excitations greater than 0.043139 Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.207492 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.207684 5.651372 Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.207684 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.207684 5.651371 Converged root to diff. 0.000000 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -460.015742389061359 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.6514 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4649 % Double Excitation Contribution (+/-): 0.0985 % / 0.4367 % ||T1||/||T2|| : 13.6333 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 | | 0.976671 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 5 4 | 33 25 | (-) 553 | 0.021246 | | 1 1 1 1 | 2 1 5 4 | 34 25 | (-) 586 | 0.020711 | | 1 1 1 1 | 6 1 5 5 | 38 33 | (-) 736 | 0.016124 | | 2 1 2 1 | 2 1 2 4 | 45 25 | (-) 1015 | 0.019184 | | 3 1 3 1 | 2 1 2 4 | 51 25 | (-) 1300 | 0.019184 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9776 Printed all single excitations greater than 0.199464 Printed all double excitations greater than 0.014631 ******************************************************************************* -------------------------- 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= 0.669459 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1740488233 4.7361094025 2 0.5844134478 15.9026988642 3 0.6568536262 17.8738963929 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -460.049377643573052 @@ 2 2 -459.639013019134950 @@ 2 3 -459.566572840660683 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.7361 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 88.7816 % Double Excitation Contribution : 11.2184 % ||T1||/||T2|| : 2.8132 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 | | 0.934012 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 6 3 5 | 8 38 | 1229 | -0.274393 | | 2 1 1 1 | 3 6 3 5 | 9 38 | 1230 | -0.071178 | | 4 1 3 1 | 1 5 2 5 | 33 37 | 1221 | -0.068270 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9785 Printed all single excitations greater than 0.188448 Printed all double excitations greater than 0.066988 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.9027 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 11.3086 % Double Excitation Contribution : 88.6914 % ||T1||/||T2|| : 0.3571 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 | | 0.273872 | | 1 2 | 2 2 | 25 | | -0.156989 | | 1 2 | 6 2 | 29 | | -0.103085 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 6 3 5 | 8 38 | 1229 | 0.894721 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9544 Printed all single excitations greater than 0.067256 Printed all double excitations greater than 0.188352 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.8739 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 85.3151 % Double Excitation Contribution : 14.6849 % ||T1||/||T2|| : 2.4103 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 | | 0.917006 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 6 3 5 | 8 38 | 1229 | 0.236629 | | 2 1 1 1 | 3 6 3 5 | 9 38 | 1230 | -0.082616 | | 1 1 2 1 | 4 7 2 5 | 27 39 | 1281 | -0.198893 | | 1 1 2 1 | 5 7 2 5 | 28 39 | 1282 | -0.103149 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9767 Printed all single excitations greater than 0.184732 Printed all double excitations greater than 0.076642 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= 0.656854 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.174085 4.737090 2 0.584693 15.910303 3 0.656894 17.874991 Converged root to diff. -0.000040 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 3 -459.566532609203648 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.7371 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 88.7952 % Double Excitation Contribution : 11.2048 % ||T1||/||T2|| : 2.8151 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 | | 0.934088 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 6 3 5 | 8 38 | 1229 | -0.274167 | | 2 1 1 1 | 3 6 3 5 | 9 38 | 1230 | -0.071152 | | 4 1 3 1 | 1 5 2 5 | 33 37 | 1221 | -0.068255 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9785 Printed all single excitations greater than 0.188462 Printed all double excitations greater than 0.066947 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.9103 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 11.3282 % Double Excitation Contribution : 88.6718 % ||T1||/||T2|| : 0.3574 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 | | 0.273775 | | 1 2 | 2 2 | 25 | | -0.157757 | | 1 2 | 6 2 | 29 | | -0.103114 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 6 3 5 | 8 38 | 1229 | 0.894540 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9543 Printed all single excitations greater than 0.067315 Printed all double excitations greater than 0.188331 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.8750 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 85.2872 % Double Excitation Contribution : 14.7128 % ||T1||/||T2|| : 2.4077 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 | | 0.916864 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 6 3 5 | 8 38 | 1229 | 0.237669 | | 2 1 1 1 | 3 6 3 5 | 9 38 | 1230 | -0.082532 | | 1 1 2 1 | 4 7 2 5 | 27 39 | 1281 | -0.198389 | | 1 1 2 1 | 5 7 2 5 | 28 39 | 1282 | -0.103155 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9767 Printed all single excitations greater than 0.184702 Printed all double excitations greater than 0.076714 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= 0.584693 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.174286 4.742562 2 0.586237 15.952323 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= 0.586237 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.174282 4.742455 2 0.586205 15.951447 Converged root to diff. 0.000032 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -459.637221572140561 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.7425 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 88.8688 % Double Excitation Contribution : 11.1312 % ||T1||/||T2|| : 2.8256 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 | | 0.934493 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 6 3 5 | 8 38 | 1229 | -0.272958 | | 2 1 1 1 | 3 6 3 5 | 9 38 | 1230 | -0.071012 | | 4 1 3 1 | 1 5 2 5 | 33 37 | 1221 | -0.068167 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9785 Printed all single excitations greater than 0.188541 Printed all double excitations greater than 0.066727 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.9514 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 11.4411 % Double Excitation Contribution : 88.5589 % ||T1||/||T2|| : 0.3594 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 | | 0.273273 | | 1 2 | 2 2 | 25 | | -0.161970 | | 1 2 | 6 2 | 29 | | -0.103319 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 6 3 5 | 8 38 | 1229 | 0.893489 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9539 Printed all single excitations greater than 0.067649 Printed all double excitations greater than 0.188211 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.174282 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.175282 4.769668 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.175282 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.175280 4.769612 Converged root to diff. 0.000002 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 1 -460.048146457689086 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.7696 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.2120 % Double Excitation Contribution : 10.7880 % ||T1||/||T2|| : 2.8757 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 | | 0.936381 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 6 3 5 | 8 38 | 1229 | -0.267276 | | 2 1 1 1 | 3 6 3 5 | 9 38 | 1230 | -0.070339 | | 4 1 3 1 | 1 5 2 5 | 33 37 | 1221 | -0.067718 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9787 Printed all single excitations greater than 0.188904 Printed all double excitations greater than 0.065690 ******************************************************************************* -------------------------- 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= 0.652539 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1584599320 4.3119140916 2 0.5333995971 14.5145413754 3 0.6462190748 17.5845155289 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -460.064966534882444 @@ 2 2 -459.690026869738972 @@ 2 3 -459.577207392061268 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.3119 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.6225 % Double Excitation Contribution (+/-): 0.1290 % / 2.2485 % ||T1||/||T2|| : 6.4079 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 | | 0.976927 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 6 3 5 | 8 38 | (-) 1229 | 0.120224 | | 2 1 1 1 | 3 6 3 5 | 9 38 | (-) 1230 | 0.035937 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9850 Printed all single excitations greater than 0.197608 Printed all double excitations greater than 0.030838 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.5145 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 22.9747 % Double Excitation Contribution (+/-): 1.6099 % / 75.4154 % ||T1||/||T2|| : 0.5461 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 | | 0.394206 | | 1 2 | 2 2 | 25 | | -0.146337 | | 1 2 | 6 2 | 29 | | -0.202937 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 6 3 5 | 8 38 | (-) 1229 | -0.830676 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9529 Printed all single excitations greater than 0.095864 Printed all double excitations greater than 0.175528 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.5845 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.5810 % Double Excitation Contribution (+/-): 0.4447 % / 2.9744 % ||T1||/||T2|| : 5.3149 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 | | 0.964002 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 6 3 5 | 8 38 | (-) 1229 | -0.080865 | | 1 1 2 1 | 4 7 2 5 | 27 39 | (+) 1281 | -0.054958 | | 1 1 2 1 | 4 7 2 5 | 27 39 | (-) 1281 | 0.113301 | | 1 1 2 1 | 5 7 2 5 | 28 39 | (-) 1282 | 0.045632 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9766 Printed all single excitations greater than 0.196551 Printed all double excitations greater than 0.036981 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= 0.646219 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.158470 4.312175 2 0.533548 14.518570 3 0.646231 17.584851 Converged root to diff. -0.000012 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 3 -459.577195068042329 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.3122 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.6239 % Double Excitation Contribution (+/-): 0.1290 % / 2.2471 % ||T1||/||T2|| : 6.4098 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 | | 0.976935 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 6 3 5 | 8 38 | (-) 1229 | 0.120168 | | 2 1 1 1 | 3 6 3 5 | 9 38 | (-) 1230 | 0.035935 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9850 Printed all single excitations greater than 0.197610 Printed all double excitations greater than 0.030829 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.5186 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 22.9767 % Double Excitation Contribution (+/-): 1.6106 % / 75.4128 % ||T1||/||T2|| : 0.5462 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 | | 0.394110 | | 1 2 | 2 2 | 25 | | -0.146595 | | 1 2 | 6 2 | 29 | | -0.202972 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 6 3 5 | 8 38 | (-) 1229 | -0.830636 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9529 Printed all single excitations greater than 0.095868 Printed all double excitations greater than 0.175526 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.5849 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.5822 % Double Excitation Contribution (+/-): 0.4437 % / 2.9742 % ||T1||/||T2|| : 5.3158 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 | | 0.964015 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 6 3 5 | 8 38 | (-) 1229 | -0.080981 | | 1 1 2 1 | 4 7 2 5 | 27 39 | (+) 1281 | -0.054885 | | 1 1 2 1 | 4 7 2 5 | 27 39 | (-) 1281 | 0.113225 | | 1 1 2 1 | 5 7 2 5 | 28 39 | (-) 1282 | 0.045621 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9766 Printed all single excitations greater than 0.196552 Printed all double excitations greater than 0.036975 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= 0.533548 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.158702 4.318494 2 0.536049 14.586638 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= 0.536049 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.158699 4.318413 2 0.536000 14.585294 Converged root to diff. 0.000049 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -459.687426750133284 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.3184 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.6495 % Double Excitation Contribution (+/-): 0.1284 % / 2.2221 % ||T1||/||T2|| : 6.4454 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 | | 0.977091 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 6 3 5 | 8 38 | (-) 1229 | 0.119241 | | 2 1 1 1 | 3 6 3 5 | 9 38 | (-) 1230 | 0.035815 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9850 Printed all single excitations greater than 0.197635 Printed all double excitations greater than 0.030663 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.5853 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 23.0278 % Double Excitation Contribution (+/-): 1.6211 % / 75.3511 % ||T1||/||T2|| : 0.5470 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 | | 0.392625 | | 1 2 | 2 2 | 25 | | -0.151125 | | 1 2 | 6 2 | 29 | | -0.203761 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 6 3 5 | 8 38 | (-) 1229 | -0.829798 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9524 Printed all single excitations greater than 0.095974 Printed all double excitations greater than 0.175468 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.158699 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.159371 4.336713 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.159371 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.159371 4.336706 Converged root to diff. 0.000000 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 1 -460.064055458005271 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.3367 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7179 % Double Excitation Contribution (+/-): 0.1270 % / 2.1550 % ||T1||/||T2|| : 6.5437 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 | | 0.977506 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 6 3 5 | 8 38 | (-) 1229 | 0.116723 | | 2 1 1 1 | 3 6 3 5 | 9 38 | (-) 1230 | 0.035487 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9851 Printed all single excitations greater than 0.197705 Printed all double excitations greater than 0.030213 ******************************************************************************* -------------------------- 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= 0.669459 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1740488233 4.7361094025 2 0.5844134478 15.9026988642 3 0.6568536262 17.8738963929 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -460.049377643573052 @@ 3 2 -459.639013019134893 @@ 3 3 -459.566572840660683 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.7361 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 88.7816 % Double Excitation Contribution : 11.2184 % ||T1||/||T2|| : 2.8132 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 | | 0.934012 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 2 1 2 1 | 5 41 | 1325 | -0.068270 | | 3 2 1 2 | 1 1 5 1 | 13 41 | 1333 | -0.274393 | | 3 2 1 2 | 2 1 5 1 | 14 41 | 1334 | -0.071178 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9785 Printed all single excitations greater than 0.188448 Printed all double excitations greater than 0.066988 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.9027 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 11.3086 % Double Excitation Contribution : 88.6914 % ||T1||/||T2|| : 0.3571 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 | | 0.273872 | | 1 3 | 2 2 | 27 | | -0.156989 | | 1 3 | 6 2 | 31 | | -0.103085 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 1 1 5 1 | 13 41 | 1333 | 0.894721 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9544 Printed all single excitations greater than 0.067256 Printed all double excitations greater than 0.188352 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.8739 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 85.3151 % Double Excitation Contribution : 14.6849 % ||T1||/||T2|| : 2.4103 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 | | 0.917006 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 1 1 5 1 | 13 41 | 1333 | 0.236629 | | 3 2 1 2 | 2 1 5 1 | 14 41 | 1334 | -0.082616 | | 1 2 3 2 | 7 2 2 1 | 32 42 | 1385 | -0.198893 | | 1 2 3 2 | 8 2 2 1 | 33 42 | 1386 | -0.103149 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9767 Printed all single excitations greater than 0.184732 Printed all double excitations greater than 0.076642 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= 0.656854 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.174085 4.737090 2 0.584693 15.910303 3 0.656894 17.874991 Converged root to diff. -0.000040 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 3 -459.566532609203648 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.7371 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 88.7952 % Double Excitation Contribution : 11.2048 % ||T1||/||T2|| : 2.8151 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 | | 0.934088 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 2 1 2 1 | 5 41 | 1325 | -0.068255 | | 3 2 1 2 | 1 1 5 1 | 13 41 | 1333 | -0.274167 | | 3 2 1 2 | 2 1 5 1 | 14 41 | 1334 | -0.071152 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9785 Printed all single excitations greater than 0.188462 Printed all double excitations greater than 0.066947 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.9103 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 11.3282 % Double Excitation Contribution : 88.6718 % ||T1||/||T2|| : 0.3574 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 | | 0.273775 | | 1 3 | 2 2 | 27 | | -0.157757 | | 1 3 | 6 2 | 31 | | -0.103114 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 1 1 5 1 | 13 41 | 1333 | 0.894540 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9543 Printed all single excitations greater than 0.067315 Printed all double excitations greater than 0.188331 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.8750 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 85.2872 % Double Excitation Contribution : 14.7128 % ||T1||/||T2|| : 2.4077 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 | | 0.916864 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 1 1 5 1 | 13 41 | 1333 | 0.237669 | | 3 2 1 2 | 2 1 5 1 | 14 41 | 1334 | -0.082532 | | 1 2 3 2 | 7 2 2 1 | 32 42 | 1385 | -0.198389 | | 1 2 3 2 | 8 2 2 1 | 33 42 | 1386 | -0.103155 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9767 Printed all single excitations greater than 0.184702 Printed all double excitations greater than 0.076714 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= 0.584693 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.174286 4.742562 2 0.586237 15.952323 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= 0.586237 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.174282 4.742455 2 0.586205 15.951447 Converged root to diff. 0.000032 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -459.637221572140561 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.7425 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 88.8688 % Double Excitation Contribution : 11.1312 % ||T1||/||T2|| : 2.8256 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 | | 0.934493 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 2 1 2 1 | 5 41 | 1325 | -0.068167 | | 3 2 1 2 | 1 1 5 1 | 13 41 | 1333 | -0.272958 | | 3 2 1 2 | 2 1 5 1 | 14 41 | 1334 | -0.071012 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9785 Printed all single excitations greater than 0.188541 Printed all double excitations greater than 0.066727 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.9514 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 11.4411 % Double Excitation Contribution : 88.5589 % ||T1||/||T2|| : 0.3594 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 | | 0.273273 | | 1 3 | 2 2 | 27 | | -0.161970 | | 1 3 | 6 2 | 31 | | -0.103319 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 1 1 5 1 | 13 41 | 1333 | 0.893489 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9539 Printed all single excitations greater than 0.067649 Printed all double excitations greater than 0.188211 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.174282 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.175282 4.769668 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.175282 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.175280 4.769612 Converged root to diff. 0.000002 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 1 -460.048146457689086 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.7696 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.2120 % Double Excitation Contribution : 10.7880 % ||T1||/||T2|| : 2.8757 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 | | 0.936381 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 2 1 2 1 | 5 41 | 1325 | -0.067718 | | 3 2 1 2 | 1 1 5 1 | 13 41 | 1333 | -0.267276 | | 3 2 1 2 | 2 1 5 1 | 14 41 | 1334 | -0.070339 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9787 Printed all single excitations greater than 0.188904 Printed all double excitations greater than 0.065690 ******************************************************************************* -------------------------- 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= 0.652539 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1584599320 4.3119140916 2 0.5333995971 14.5145413754 3 0.6462190748 17.5845155289 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -460.064966534882444 @@ 3 2 -459.690026869738972 @@ 3 3 -459.577207392061268 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.3119 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.6225 % Double Excitation Contribution (+/-): 0.1290 % / 2.2485 % ||T1||/||T2|| : 6.4079 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 | | 0.976927 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 1 1 5 1 | 13 41 | (-) 1333 | 0.120224 | | 3 2 1 2 | 2 1 5 1 | 14 41 | (-) 1334 | 0.035937 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9850 Printed all single excitations greater than 0.197608 Printed all double excitations greater than 0.030838 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.5145 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 22.9747 % Double Excitation Contribution (+/-): 1.6099 % / 75.4154 % ||T1||/||T2|| : 0.5461 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 | | 0.394206 | | 1 3 | 2 2 | 27 | | -0.146337 | | 1 3 | 6 2 | 31 | | -0.202937 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 1 1 5 1 | 13 41 | (-) 1333 | -0.830676 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9529 Printed all single excitations greater than 0.095864 Printed all double excitations greater than 0.175528 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.5845 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.5810 % Double Excitation Contribution (+/-): 0.4447 % / 2.9744 % ||T1||/||T2|| : 5.3149 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 | | 0.964002 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 1 1 5 1 | 13 41 | (-) 1333 | -0.080865 | | 1 2 3 2 | 7 2 2 1 | 32 42 | (+) 1385 | -0.054958 | | 1 2 3 2 | 7 2 2 1 | 32 42 | (-) 1385 | 0.113301 | | 1 2 3 2 | 8 2 2 1 | 33 42 | (-) 1386 | 0.045632 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9766 Printed all single excitations greater than 0.196551 Printed all double excitations greater than 0.036981 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= 0.646219 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.158470 4.312175 2 0.533548 14.518570 3 0.646231 17.584851 Converged root to diff. -0.000012 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 3 -459.577195068042329 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.3122 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.6239 % Double Excitation Contribution (+/-): 0.1290 % / 2.2471 % ||T1||/||T2|| : 6.4098 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 | | 0.976935 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 1 1 5 1 | 13 41 | (-) 1333 | 0.120168 | | 3 2 1 2 | 2 1 5 1 | 14 41 | (-) 1334 | 0.035935 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9850 Printed all single excitations greater than 0.197610 Printed all double excitations greater than 0.030829 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.5186 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 22.9767 % Double Excitation Contribution (+/-): 1.6106 % / 75.4128 % ||T1||/||T2|| : 0.5462 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 | | 0.394110 | | 1 3 | 2 2 | 27 | | -0.146595 | | 1 3 | 6 2 | 31 | | -0.202972 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 1 1 5 1 | 13 41 | (-) 1333 | -0.830636 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9529 Printed all single excitations greater than 0.095868 Printed all double excitations greater than 0.175526 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.5849 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.5822 % Double Excitation Contribution (+/-): 0.4437 % / 2.9742 % ||T1||/||T2|| : 5.3158 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 | | 0.964015 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 1 1 5 1 | 13 41 | (-) 1333 | -0.080981 | | 1 2 3 2 | 7 2 2 1 | 32 42 | (+) 1385 | -0.054885 | | 1 2 3 2 | 7 2 2 1 | 32 42 | (-) 1385 | 0.113225 | | 1 2 3 2 | 8 2 2 1 | 33 42 | (-) 1386 | 0.045621 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9766 Printed all single excitations greater than 0.196552 Printed all double excitations greater than 0.036975 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= 0.533548 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.158702 4.318494 2 0.536049 14.586638 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= 0.536049 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.158699 4.318413 2 0.536000 14.585294 Converged root to diff. 0.000049 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -459.687426750133284 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.3184 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.6495 % Double Excitation Contribution (+/-): 0.1284 % / 2.2221 % ||T1||/||T2|| : 6.4454 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 | | 0.977091 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 1 1 5 1 | 13 41 | (-) 1333 | 0.119241 | | 3 2 1 2 | 2 1 5 1 | 14 41 | (-) 1334 | 0.035815 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9850 Printed all single excitations greater than 0.197635 Printed all double excitations greater than 0.030663 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.5853 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 23.0278 % Double Excitation Contribution (+/-): 1.6211 % / 75.3511 % ||T1||/||T2|| : 0.5470 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 | | 0.392625 | | 1 3 | 2 2 | 27 | | -0.151125 | | 1 3 | 6 2 | 31 | | -0.203761 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 1 1 5 1 | 13 41 | (-) 1333 | -0.829798 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9524 Printed all single excitations greater than 0.095974 Printed all double excitations greater than 0.175468 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.158699 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.159371 4.336713 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.159371 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.159371 4.336706 Converged root to diff. 0.000000 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 1 -460.064055458005271 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.3367 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7179 % Double Excitation Contribution (+/-): 0.1270 % / 2.1550 % ||T1||/||T2|| : 6.5437 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 | | 0.977506 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 1 1 5 1 | 13 41 | (-) 1333 | 0.116723 | | 3 2 1 2 | 2 1 5 1 | 14 41 | (-) 1334 | 0.035487 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9851 Printed all single excitations greater than 0.197705 Printed all double excitations greater than 0.030213 ******************************************************************************* -------------------------- 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= 0.845131 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5551229610 15.1056641768 2 0.8392744155 22.8378185780 3 0.8423879124 22.9225411370 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -459.668303505841322 @@ 4 2 -459.384152051377328 @@ 4 3 -459.381038554526924 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.1057 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.1712 % Double Excitation Contribution : 99.8288 % ||T1||/||T2|| : 0.0414 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 | | -0.019354 | | 2 3 | 2 2 | 16 | | -0.021887 | | 3 2 | 1 2 | 9 | | -0.019354 | | 3 2 | 2 2 | 10 | | -0.021887 | +-----------------------------------------------------------------------------+ | 1 1 3 2 | 7 3 1 2 | 24 26 | 849 | 0.966981 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9679 Printed all single excitations greater than 0.008275 Printed all double excitations greater than 0.199829 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 22.8378 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.4790 % Double Excitation Contribution : 3.5210 % ||T1||/||T2|| : 5.2346 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 | | 0.694522 | | 3 2 | 1 2 | 9 | | -0.694522 | +-----------------------------------------------------------------------------+ | 1 2 3 1 | 3 1 2 4 | 28 10 | 325 | 0.039992 | | 1 2 3 1 | 8 1 2 4 | 33 10 | 330 | -0.039992 | | 3 1 1 2 | 1 2 4 1 | 10 17 | 538 | 0.039992 | | 3 1 1 2 | 1 7 4 2 | 10 30 | 967 | 0.039992 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9855 Printed all single excitations greater than 0.196447 Printed all double excitations greater than 0.037529 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 22.9225 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.5476 % Double Excitation Contribution : 3.4524 % ||T1||/||T2|| : 5.2882 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 | | 0.694621 | | 3 2 | 1 2 | 9 | | 0.694621 | +-----------------------------------------------------------------------------+ | 1 2 3 1 | 3 1 2 4 | 28 10 | 325 | -0.038379 | | 3 1 1 2 | 1 7 4 2 | 10 30 | 967 | 0.038379 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9838 Printed all single excitations greater than 0.196517 Printed all double excitations greater than 0.037161 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= 0.842388 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.555277 15.109855 2 0.839277 22.837883 3 0.842391 22.922622 Converged root to diff. -0.000003 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -459.381035565067009 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.1099 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.1714 % Double Excitation Contribution : 99.8286 % ||T1||/||T2|| : 0.0414 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 | | -0.019377 | | 2 3 | 2 2 | 16 | | -0.021890 | | 3 2 | 1 2 | 9 | | -0.019377 | | 3 2 | 2 2 | 10 | | -0.021890 | +-----------------------------------------------------------------------------+ | 1 1 3 2 | 7 3 1 2 | 24 26 | 849 | 0.966960 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9678 Printed all single excitations greater than 0.008280 Printed all double excitations greater than 0.199829 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 22.8379 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.4790 % Double Excitation Contribution : 3.5210 % ||T1||/||T2|| : 5.2346 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 | | 0.694522 | | 3 2 | 1 2 | 9 | | -0.694522 | +-----------------------------------------------------------------------------+ | 1 2 3 1 | 3 1 2 4 | 28 10 | 325 | 0.039992 | | 1 2 3 1 | 8 1 2 4 | 33 10 | 330 | -0.039992 | | 3 1 1 2 | 1 2 4 1 | 10 17 | 538 | 0.039992 | | 3 1 1 2 | 1 7 4 2 | 10 30 | 967 | 0.039992 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9855 Printed all single excitations greater than 0.196447 Printed all double excitations greater than 0.037529 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 22.9226 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.5476 % Double Excitation Contribution : 3.4524 % ||T1||/||T2|| : 5.2882 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 | | 0.694621 | | 3 2 | 1 2 | 9 | | 0.694621 | +-----------------------------------------------------------------------------+ | 1 2 3 1 | 3 1 2 4 | 28 10 | 325 | -0.038379 | | 3 1 1 2 | 1 7 4 2 | 10 30 | 967 | 0.038379 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9838 Printed all single excitations greater than 0.196517 Printed all double excitations greater than 0.037161 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= 0.839277 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.555451 15.114586 2 0.839279 22.837956 Converged root to diff. -0.000003 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -459.384146990724730 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.1146 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.1716 % Double Excitation Contribution : 99.8284 % ||T1||/||T2|| : 0.0415 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 | | -0.019393 | | 2 3 | 2 2 | 16 | | -0.021899 | | 3 2 | 1 2 | 9 | | -0.019393 | | 3 2 | 2 2 | 10 | | -0.021899 | +-----------------------------------------------------------------------------+ | 1 1 3 2 | 7 3 1 2 | 24 26 | 849 | 0.966926 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9678 Printed all single excitations greater than 0.008285 Printed all double excitations greater than 0.199828 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 22.8380 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.4790 % Double Excitation Contribution : 3.5210 % ||T1||/||T2|| : 5.2346 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 | | 0.694522 | | 3 2 | 1 2 | 9 | | -0.694522 | +-----------------------------------------------------------------------------+ | 1 2 3 1 | 3 1 2 4 | 28 10 | 325 | 0.039992 | | 1 2 3 1 | 8 1 2 4 | 33 10 | 330 | -0.039992 | | 3 1 1 2 | 1 2 4 1 | 10 17 | 538 | 0.039992 | | 3 1 1 2 | 1 7 4 2 | 10 30 | 967 | 0.039992 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9855 Printed all single excitations greater than 0.196447 Printed all double excitations greater than 0.037529 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.555451 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.569019 15.483807 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.569019 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.568459 15.468549 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.568459 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.568482 15.469185 Converged root to diff. -0.000023 for root 1 in 4 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -459.654944367305575 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.4692 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.1938 % Double Excitation Contribution : 99.8062 % ||T1||/||T2|| : 0.0441 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 | | -0.021354 | | 2 3 | 2 2 | 16 | | -0.022593 | | 3 2 | 1 2 | 9 | | -0.021354 | | 3 2 | 2 2 | 10 | | -0.022593 | +-----------------------------------------------------------------------------+ | 1 1 3 2 | 7 3 1 2 | 24 26 | 849 | 0.964844 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9658 Printed all single excitations greater than 0.008804 Printed all double excitations greater than 0.199806 ******************************************************************************* -------------------------- 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= 0.844531 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4986471526 13.5688792533 2 0.8039351935 21.8761894298 3 0.8418538053 22.9080073451 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -459.724779314334626 @@ 4 2 -459.419491273401945 @@ 4 3 -459.381572661570431 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.5689 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.4591 % Double Excitation Contribution (+/-): 0.1967 % / 99.3442 % ||T1||/||T2|| : 0.0679 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 | | 0.031820 | | 2 3 | 2 2 | 16 | | 0.035782 | | 3 2 | 1 2 | 9 | | -0.031820 | | 3 2 | 2 2 | 10 | | -0.035782 | +-----------------------------------------------------------------------------+ | 1 1 3 2 | 7 3 1 2 | 24 26 | (-) 849 | 0.965174 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9675 Printed all single excitations greater than 0.013551 Printed all double excitations greater than 0.199540 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 21.8762 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1872 % Double Excitation Contribution (+/-): 0.1049 % / 0.7079 % ||T1||/||T2|| : 11.0468 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 2 | 15 | | 0.703025 | | 3 2 | 1 2 | 9 | | 0.703025 | +-----------------------------------------------------------------------------+ | 1 2 3 1 | 8 1 2 4 | 33 10 | (-) 330 | -0.019222 | | 3 1 1 2 | 1 2 4 1 | 10 17 | (-) 538 | 0.019222 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9946 Printed all single excitations greater than 0.199186 Printed all double excitations greater than 0.018031 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 22.9080 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8900 % Double Excitation Contribution (+/-): 0.1793 % / 0.9307 % ||T1||/||T2|| : 9.4386 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 | | -0.703055 | | 3 2 | 1 2 | 9 | | 0.703055 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 4 4 | 10 10 | (-) 307 | -0.013846 | | 3 2 1 1 | 1 1 5 4 | 13 10 | (-) 310 | 0.005538 | | 3 2 1 1 | 2 1 5 4 | 14 10 | (-) 311 | -0.013206 | | 3 2 1 1 | 1 2 5 4 | 13 11 | (-) 343 | -0.007559 | | 3 2 1 1 | 1 1 4 5 | 10 13 | (-) 406 | 0.005538 | | 3 2 1 1 | 2 1 4 5 | 11 13 | (+) 407 | -0.006200 | | 3 2 1 1 | 2 1 4 5 | 11 13 | (-) 407 | -0.007559 | | 3 2 1 1 | 1 2 4 5 | 10 14 | (+) 439 | -0.006200 | | 3 2 1 1 | 1 2 4 5 | 10 14 | (-) 439 | -0.013206 | | 1 2 3 1 | 7 1 1 4 | 24 10 | (-) 321 | 0.010115 | | 1 2 3 1 | 8 1 1 4 | 25 10 | (-) 322 | 0.008029 | | 1 2 3 1 | 1 1 2 4 | 26 10 | (-) 323 | -0.005122 | | 1 2 3 1 | 3 1 2 4 | 28 10 | (-) 325 | 0.011758 | | 1 2 3 1 | 4 1 2 4 | 29 10 | (-) 326 | -0.009181 | | 1 2 3 1 | 8 1 2 4 | 33 10 | (+) 330 | 0.005919 | | 1 2 3 1 | 8 1 2 4 | 33 10 | (-) 330 | -0.011758 | | 1 2 3 1 | 7 2 1 4 | 24 11 | (-) 354 | 0.005206 | | 1 2 3 1 | 1 2 2 4 | 26 11 | (-) 356 | 0.004340 | | 1 2 3 1 | 7 1 1 5 | 24 13 | (-) 420 | 0.016574 | | 1 2 3 1 | 8 1 1 5 | 25 13 | (-) 421 | 0.004733 | | 1 2 3 1 | 1 1 2 5 | 26 13 | (-) 422 | 0.005511 | | 1 2 3 1 | 7 2 1 5 | 24 14 | (-) 453 | 0.007177 | | 1 2 3 1 | 1 2 2 5 | 26 14 | (-) 455 | -0.009570 | | 1 2 3 1 | 2 2 2 5 | 27 14 | (-) 456 | -0.006623 | | 3 1 1 2 | 1 2 4 1 | 10 17 | (+) 538 | -0.005919 | | 3 1 1 2 | 1 2 4 1 | 10 17 | (-) 538 | -0.011758 | | 3 1 1 2 | 1 3 4 2 | 10 26 | (-) 835 | 0.010115 | | 3 1 1 2 | 2 3 4 2 | 11 26 | (-) 836 | 0.005206 | | 3 1 1 2 | 1 3 5 2 | 13 26 | (-) 838 | 0.016574 | | 3 1 1 2 | 2 3 5 2 | 14 26 | (-) 839 | 0.007177 | | 3 1 1 2 | 1 4 4 2 | 10 27 | (-) 868 | 0.008029 | | 3 1 1 2 | 1 4 5 2 | 13 27 | (-) 871 | 0.004733 | | 3 1 1 2 | 1 5 4 2 | 10 28 | (-) 901 | -0.005122 | | 3 1 1 2 | 2 5 4 2 | 11 28 | (-) 902 | 0.004340 | | 3 1 1 2 | 1 5 5 2 | 13 28 | (-) 904 | 0.005511 | | 3 1 1 2 | 2 5 5 2 | 14 28 | (-) 905 | -0.009570 | | 3 1 1 2 | 2 6 5 2 | 14 29 | (-) 938 | -0.006623 | | 3 1 1 2 | 1 7 4 2 | 10 30 | (-) 967 | -0.011758 | | 3 1 1 2 | 1 8 4 2 | 10 31 | (-) 1000 | -0.009181 | | 1 1 3 2 | 1 2 2 1 | 26 17 | (-) 554 | -0.008998 | | 1 1 3 2 | 2 2 2 1 | 27 17 | (-) 555 | -0.006581 | | 1 1 3 2 | 3 2 2 1 | 28 17 | (-) 556 | -0.006427 | | 1 1 3 2 | 8 2 2 1 | 33 17 | (-) 561 | 0.017004 | | 1 1 3 2 | 7 3 1 2 | 24 26 | (-) 849 | 0.013127 | | 1 1 3 2 | 8 3 1 2 | 25 26 | (-) 850 | -0.006912 | | 1 1 3 2 | 1 3 2 2 | 26 26 | (-) 851 | -0.013397 | | 1 1 3 2 | 2 3 2 2 | 27 26 | (-) 852 | 0.007625 | | 1 1 3 2 | 4 3 2 2 | 29 26 | (-) 854 | 0.008172 | | 1 1 3 2 | 7 4 1 2 | 24 27 | (+) 882 | -0.019158 | | 1 1 3 2 | 7 4 1 2 | 24 27 | (-) 882 | -0.006912 | | 1 1 3 2 | 1 4 2 2 | 26 27 | (-) 884 | 0.004900 | | 1 1 3 2 | 2 4 2 2 | 27 27 | (-) 885 | 0.010437 | | 1 1 3 2 | 4 4 2 2 | 29 27 | (-) 887 | 0.005673 | | 1 1 3 2 | 7 5 1 2 | 24 28 | (-) 915 | -0.013397 | | 1 1 3 2 | 8 5 1 2 | 25 28 | (+) 916 | -0.004766 | | 1 1 3 2 | 8 5 1 2 | 25 28 | (-) 916 | 0.004900 | | 1 1 3 2 | 2 5 2 2 | 27 28 | (-) 918 | 0.010450 | | 1 1 3 2 | 3 5 2 2 | 28 28 | (-) 919 | 0.008998 | | 1 1 3 2 | 8 5 2 2 | 33 28 | (-) 924 | -0.008998 | | 1 1 3 2 | 7 6 1 2 | 24 29 | (+) 948 | -0.020859 | | 1 1 3 2 | 7 6 1 2 | 24 29 | (-) 948 | 0.007625 | | 1 1 3 2 | 8 6 1 2 | 25 29 | (+) 949 | -0.005875 | | 1 1 3 2 | 8 6 1 2 | 25 29 | (-) 949 | 0.010437 | | 1 1 3 2 | 1 6 2 2 | 26 29 | (+) 950 | 0.005304 | | 1 1 3 2 | 1 6 2 2 | 26 29 | (-) 950 | 0.010450 | | 1 1 3 2 | 2 6 2 2 | 27 29 | (-) 951 | 0.009222 | | 1 1 3 2 | 3 6 2 2 | 28 29 | (-) 952 | 0.006581 | | 1 1 3 2 | 8 6 2 2 | 33 29 | (-) 957 | -0.006581 | | 1 1 3 2 | 1 7 2 2 | 26 30 | (-) 983 | -0.008998 | | 1 1 3 2 | 2 7 2 2 | 27 30 | (-) 984 | -0.006581 | | 1 1 3 2 | 3 7 2 2 | 28 30 | (-) 985 | -0.017004 | | 1 1 3 2 | 8 7 2 2 | 33 30 | (-) 990 | 0.006427 | | 1 1 3 2 | 7 8 1 2 | 24 31 | (-) 1014 | 0.008172 | | 1 1 3 2 | 8 8 1 2 | 25 31 | (+) 1015 | -0.006059 | | 1 1 3 2 | 8 8 1 2 | 25 31 | (-) 1015 | 0.005673 | | 1 1 3 2 | 1 8 2 2 | 26 31 | (+) 1016 | -0.005994 | | 1 1 3 2 | 2 8 2 2 | 27 31 | (+) 1017 | -0.006914 | | 1 1 3 2 | 4 8 2 2 | 29 31 | (-) 1019 | -0.006192 | | 4 1 1 1 | 1 5 2 2 | 2 13 | (-) 1295 | 0.015691 | | 4 1 1 1 | 1 8 3 2 | 3 16 | (-) 1347 | -0.004819 | | 4 1 1 1 | 1 3 2 4 | 2 27 | (+) 1533 | 0.005798 | | 4 1 1 1 | 1 3 3 4 | 3 27 | (+) 1534 | 0.005919 | | 4 1 1 1 | 1 3 3 4 | 3 27 | (-) 1534 | 0.015691 | | 4 1 1 1 | 1 4 1 4 | 1 28 | (-) 1549 | -0.016595 | | 3 1 2 1 | 2 3 1 4 | 7 27 | (-) 1538 | 0.017240 | | 3 1 2 1 | 1 3 2 4 | 9 27 | (+) 1540 | -0.004325 | | 3 1 2 1 | 1 3 2 4 | 9 27 | (-) 1540 | 0.005133 | | 3 1 2 1 | 3 3 2 4 | 11 27 | (-) 1542 | -0.004819 | | 3 1 2 1 | 2 6 2 4 | 10 30 | (+) 1592 | 0.005944 | | 3 1 2 1 | 1 7 2 4 | 9 31 | (-) 1608 | 0.007421 | | 3 1 2 1 | 1 1 2 5 | 9 33 | (+) 1642 | -0.004394 | | 3 1 2 1 | 1 1 2 5 | 9 33 | (-) 1642 | 0.007750 | | 3 1 2 1 | 2 1 2 5 | 10 33 | (-) 1643 | 0.004363 | | 3 1 2 1 | 2 2 2 5 | 10 34 | (-) 1660 | 0.004217 | | 2 1 3 1 | 2 4 1 2 | 13 12 | (-) 1289 | -0.015691 | | 2 1 3 1 | 3 7 1 2 | 14 15 | (-) 1341 | 0.004819 | | 2 1 3 1 | 2 2 2 4 | 16 26 | (-) 1530 | 0.007555 | | 2 1 3 1 | 3 5 2 4 | 17 29 | (-) 1582 | -0.006350 | | 2 1 3 1 | 2 6 1 4 | 13 30 | (+) 1595 | 0.004909 | | 4 2 1 2 | 1 2 5 2 | 5 45 | (-) 1842 | -0.007555 | | 3 2 2 2 | 3 2 1 2 | 8 45 | (+) 1845 | -0.005798 | | 3 2 2 2 | 1 2 2 2 | 9 45 | (+) 1846 | 0.005919 | | 3 2 2 2 | 1 2 2 2 | 9 45 | (-) 1846 | 0.015691 | | 2 2 3 2 | 2 2 1 2 | 13 45 | (-) 1850 | -0.017240 | | 2 2 3 2 | 1 2 2 2 | 15 45 | (+) 1852 | 0.004325 | | 2 2 3 2 | 1 2 2 2 | 15 45 | (-) 1852 | -0.005133 | | 2 2 3 2 | 3 2 2 2 | 17 45 | (-) 1854 | -0.004819 | | 2 2 3 2 | 2 3 1 2 | 13 46 | (-) 1867 | 0.016595 | | 4 3 1 3 | 1 3 2 1 | 2 49 | (+) 1907 | -0.004909 | | 3 3 2 3 | 1 2 1 1 | 6 48 | (-) 1894 | 0.006350 | | 3 3 2 3 | 1 3 2 1 | 9 49 | (-) 1914 | -0.007421 | | 3 3 2 3 | 2 3 2 2 | 10 52 | (-) 1966 | -0.004217 | | 2 3 3 3 | 2 2 2 1 | 16 48 | (+) 1904 | -0.005944 | | 2 3 3 3 | 1 2 2 2 | 15 51 | (+) 1954 | 0.004394 | | 2 3 3 3 | 1 2 2 2 | 15 51 | (-) 1954 | -0.007750 | | 2 3 3 3 | 2 2 2 2 | 16 51 | (-) 1955 | -0.004363 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9992 Printed all single excitations greater than 0.198887 Printed all double excitations greater than 0.004214 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= 0.841854 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.498803 13.573110 2 0.803937 21.876238 3 0.841856 22.908062 Converged root to diff. -0.000002 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -459.381570653467577 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.5731 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.4597 % Double Excitation Contribution (+/-): 0.1968 % / 99.3435 % ||T1||/||T2|| : 0.0680 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 | | 0.031856 | | 2 3 | 2 2 | 16 | | 0.035793 | | 3 2 | 1 2 | 9 | | -0.031856 | | 3 2 | 2 2 | 10 | | -0.035793 | +-----------------------------------------------------------------------------+ | 1 1 3 2 | 7 3 1 2 | 24 26 | (-) 849 | 0.965150 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9675 Printed all single excitations greater than 0.013560 Printed all double excitations greater than 0.199540 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 21.8762 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1872 % Double Excitation Contribution (+/-): 0.1049 % / 0.7079 % ||T1||/||T2|| : 11.0468 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 2 | 15 | | 0.703025 | | 3 2 | 1 2 | 9 | | 0.703025 | +-----------------------------------------------------------------------------+ | 1 2 3 1 | 8 1 2 4 | 33 10 | (-) 330 | -0.019222 | | 3 1 1 2 | 1 2 4 1 | 10 17 | (-) 538 | 0.019222 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9946 Printed all single excitations greater than 0.199186 Printed all double excitations greater than 0.018031 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 22.9081 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8899 % Double Excitation Contribution (+/-): 0.1793 % / 0.9307 % ||T1||/||T2|| : 9.4385 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 | | -0.703055 | | 3 2 | 1 2 | 9 | | 0.703055 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 4 4 | 10 10 | (-) 307 | -0.013846 | | 3 2 1 1 | 1 1 5 4 | 13 10 | (-) 310 | 0.005538 | | 3 2 1 1 | 2 1 5 4 | 14 10 | (-) 311 | -0.013206 | | 3 2 1 1 | 1 2 5 4 | 13 11 | (-) 343 | -0.007559 | | 3 2 1 1 | 1 1 4 5 | 10 13 | (-) 406 | 0.005538 | | 3 2 1 1 | 2 1 4 5 | 11 13 | (+) 407 | -0.006200 | | 3 2 1 1 | 2 1 4 5 | 11 13 | (-) 407 | -0.007559 | | 3 2 1 1 | 1 2 4 5 | 10 14 | (+) 439 | -0.006200 | | 3 2 1 1 | 1 2 4 5 | 10 14 | (-) 439 | -0.013206 | | 1 2 3 1 | 7 1 1 4 | 24 10 | (-) 321 | 0.010114 | | 1 2 3 1 | 8 1 1 4 | 25 10 | (-) 322 | 0.008029 | | 1 2 3 1 | 1 1 2 4 | 26 10 | (-) 323 | -0.005122 | | 1 2 3 1 | 3 1 2 4 | 28 10 | (-) 325 | 0.011758 | | 1 2 3 1 | 4 1 2 4 | 29 10 | (-) 326 | -0.009181 | | 1 2 3 1 | 8 1 2 4 | 33 10 | (+) 330 | 0.005919 | | 1 2 3 1 | 8 1 2 4 | 33 10 | (-) 330 | -0.011758 | | 1 2 3 1 | 7 2 1 4 | 24 11 | (-) 354 | 0.005206 | | 1 2 3 1 | 1 2 2 4 | 26 11 | (-) 356 | 0.004340 | | 1 2 3 1 | 7 1 1 5 | 24 13 | (-) 420 | 0.016573 | | 1 2 3 1 | 8 1 1 5 | 25 13 | (-) 421 | 0.004733 | | 1 2 3 1 | 1 1 2 5 | 26 13 | (-) 422 | 0.005511 | | 1 2 3 1 | 7 2 1 5 | 24 14 | (-) 453 | 0.007178 | | 1 2 3 1 | 1 2 2 5 | 26 14 | (-) 455 | -0.009570 | | 1 2 3 1 | 2 2 2 5 | 27 14 | (-) 456 | -0.006623 | | 3 1 1 2 | 1 2 4 1 | 10 17 | (+) 538 | -0.005919 | | 3 1 1 2 | 1 2 4 1 | 10 17 | (-) 538 | -0.011758 | | 3 1 1 2 | 1 3 4 2 | 10 26 | (-) 835 | 0.010114 | | 3 1 1 2 | 2 3 4 2 | 11 26 | (-) 836 | 0.005206 | | 3 1 1 2 | 1 3 5 2 | 13 26 | (-) 838 | 0.016573 | | 3 1 1 2 | 2 3 5 2 | 14 26 | (-) 839 | 0.007178 | | 3 1 1 2 | 1 4 4 2 | 10 27 | (-) 868 | 0.008029 | | 3 1 1 2 | 1 4 5 2 | 13 27 | (-) 871 | 0.004733 | | 3 1 1 2 | 1 5 4 2 | 10 28 | (-) 901 | -0.005122 | | 3 1 1 2 | 2 5 4 2 | 11 28 | (-) 902 | 0.004340 | | 3 1 1 2 | 1 5 5 2 | 13 28 | (-) 904 | 0.005511 | | 3 1 1 2 | 2 5 5 2 | 14 28 | (-) 905 | -0.009570 | | 3 1 1 2 | 2 6 5 2 | 14 29 | (-) 938 | -0.006623 | | 3 1 1 2 | 1 7 4 2 | 10 30 | (-) 967 | -0.011758 | | 3 1 1 2 | 1 8 4 2 | 10 31 | (-) 1000 | -0.009181 | | 1 1 3 2 | 1 2 2 1 | 26 17 | (-) 554 | -0.008998 | | 1 1 3 2 | 2 2 2 1 | 27 17 | (-) 555 | -0.006581 | | 1 1 3 2 | 3 2 2 1 | 28 17 | (-) 556 | -0.006427 | | 1 1 3 2 | 8 2 2 1 | 33 17 | (-) 561 | 0.017004 | | 1 1 3 2 | 7 3 1 2 | 24 26 | (-) 849 | 0.013134 | | 1 1 3 2 | 8 3 1 2 | 25 26 | (-) 850 | -0.006909 | | 1 1 3 2 | 1 3 2 2 | 26 26 | (-) 851 | -0.013397 | | 1 1 3 2 | 2 3 2 2 | 27 26 | (-) 852 | 0.007624 | | 1 1 3 2 | 4 3 2 2 | 29 26 | (-) 854 | 0.008169 | | 1 1 3 2 | 7 4 1 2 | 24 27 | (+) 882 | -0.019159 | | 1 1 3 2 | 7 4 1 2 | 24 27 | (-) 882 | -0.006909 | | 1 1 3 2 | 1 4 2 2 | 26 27 | (-) 884 | 0.004900 | | 1 1 3 2 | 2 4 2 2 | 27 27 | (-) 885 | 0.010437 | | 1 1 3 2 | 4 4 2 2 | 29 27 | (-) 887 | 0.005673 | | 1 1 3 2 | 7 5 1 2 | 24 28 | (-) 915 | -0.013397 | | 1 1 3 2 | 8 5 1 2 | 25 28 | (+) 916 | -0.004766 | | 1 1 3 2 | 8 5 1 2 | 25 28 | (-) 916 | 0.004900 | | 1 1 3 2 | 2 5 2 2 | 27 28 | (-) 918 | 0.010450 | | 1 1 3 2 | 3 5 2 2 | 28 28 | (-) 919 | 0.008998 | | 1 1 3 2 | 8 5 2 2 | 33 28 | (-) 924 | -0.008998 | | 1 1 3 2 | 7 6 1 2 | 24 29 | (+) 948 | -0.020859 | | 1 1 3 2 | 7 6 1 2 | 24 29 | (-) 948 | 0.007624 | | 1 1 3 2 | 8 6 1 2 | 25 29 | (+) 949 | -0.005875 | | 1 1 3 2 | 8 6 1 2 | 25 29 | (-) 949 | 0.010437 | | 1 1 3 2 | 1 6 2 2 | 26 29 | (+) 950 | 0.005304 | | 1 1 3 2 | 1 6 2 2 | 26 29 | (-) 950 | 0.010450 | | 1 1 3 2 | 2 6 2 2 | 27 29 | (-) 951 | 0.009221 | | 1 1 3 2 | 3 6 2 2 | 28 29 | (-) 952 | 0.006581 | | 1 1 3 2 | 8 6 2 2 | 33 29 | (-) 957 | -0.006581 | | 1 1 3 2 | 1 7 2 2 | 26 30 | (-) 983 | -0.008998 | | 1 1 3 2 | 2 7 2 2 | 27 30 | (-) 984 | -0.006581 | | 1 1 3 2 | 3 7 2 2 | 28 30 | (-) 985 | -0.017004 | | 1 1 3 2 | 8 7 2 2 | 33 30 | (-) 990 | 0.006427 | | 1 1 3 2 | 7 8 1 2 | 24 31 | (-) 1014 | 0.008169 | | 1 1 3 2 | 8 8 1 2 | 25 31 | (+) 1015 | -0.006060 | | 1 1 3 2 | 8 8 1 2 | 25 31 | (-) 1015 | 0.005673 | | 1 1 3 2 | 1 8 2 2 | 26 31 | (+) 1016 | -0.005994 | | 1 1 3 2 | 2 8 2 2 | 27 31 | (+) 1017 | -0.006914 | | 1 1 3 2 | 4 8 2 2 | 29 31 | (-) 1019 | -0.006192 | | 4 1 1 1 | 1 5 2 2 | 2 13 | (-) 1295 | 0.015691 | | 4 1 1 1 | 1 8 3 2 | 3 16 | (-) 1347 | -0.004819 | | 4 1 1 1 | 1 3 2 4 | 2 27 | (+) 1533 | 0.005798 | | 4 1 1 1 | 1 3 3 4 | 3 27 | (+) 1534 | 0.005919 | | 4 1 1 1 | 1 3 3 4 | 3 27 | (-) 1534 | 0.015691 | | 4 1 1 1 | 1 4 1 4 | 1 28 | (-) 1549 | -0.016595 | | 3 1 2 1 | 2 3 1 4 | 7 27 | (-) 1538 | 0.017240 | | 3 1 2 1 | 1 3 2 4 | 9 27 | (+) 1540 | -0.004325 | | 3 1 2 1 | 1 3 2 4 | 9 27 | (-) 1540 | 0.005133 | | 3 1 2 1 | 3 3 2 4 | 11 27 | (-) 1542 | -0.004819 | | 3 1 2 1 | 2 6 2 4 | 10 30 | (+) 1592 | 0.005944 | | 3 1 2 1 | 1 7 2 4 | 9 31 | (-) 1608 | 0.007422 | | 3 1 2 1 | 1 1 2 5 | 9 33 | (+) 1642 | -0.004394 | | 3 1 2 1 | 1 1 2 5 | 9 33 | (-) 1642 | 0.007750 | | 3 1 2 1 | 2 1 2 5 | 10 33 | (-) 1643 | 0.004363 | | 3 1 2 1 | 2 2 2 5 | 10 34 | (-) 1660 | 0.004217 | | 2 1 3 1 | 2 4 1 2 | 13 12 | (-) 1289 | -0.015691 | | 2 1 3 1 | 3 7 1 2 | 14 15 | (-) 1341 | 0.004819 | | 2 1 3 1 | 2 2 2 4 | 16 26 | (-) 1530 | 0.007555 | | 2 1 3 1 | 3 5 2 4 | 17 29 | (-) 1582 | -0.006350 | | 2 1 3 1 | 2 6 1 4 | 13 30 | (+) 1595 | 0.004909 | | 4 2 1 2 | 1 2 5 2 | 5 45 | (-) 1842 | -0.007555 | | 3 2 2 2 | 3 2 1 2 | 8 45 | (+) 1845 | -0.005798 | | 3 2 2 2 | 1 2 2 2 | 9 45 | (+) 1846 | 0.005919 | | 3 2 2 2 | 1 2 2 2 | 9 45 | (-) 1846 | 0.015691 | | 2 2 3 2 | 2 2 1 2 | 13 45 | (-) 1850 | -0.017240 | | 2 2 3 2 | 1 2 2 2 | 15 45 | (+) 1852 | 0.004325 | | 2 2 3 2 | 1 2 2 2 | 15 45 | (-) 1852 | -0.005133 | | 2 2 3 2 | 3 2 2 2 | 17 45 | (-) 1854 | -0.004819 | | 2 2 3 2 | 2 3 1 2 | 13 46 | (-) 1867 | 0.016595 | | 4 3 1 3 | 1 3 2 1 | 2 49 | (+) 1907 | -0.004909 | | 3 3 2 3 | 1 2 1 1 | 6 48 | (-) 1894 | 0.006350 | | 3 3 2 3 | 1 3 2 1 | 9 49 | (-) 1914 | -0.007422 | | 3 3 2 3 | 2 3 2 2 | 10 52 | (-) 1966 | -0.004217 | | 2 3 3 3 | 2 2 2 1 | 16 48 | (+) 1904 | -0.005944 | | 2 3 3 3 | 1 2 2 2 | 15 51 | (+) 1954 | 0.004394 | | 2 3 3 3 | 1 2 2 2 | 15 51 | (-) 1954 | -0.007750 | | 2 3 3 3 | 2 2 2 2 | 16 51 | (-) 1955 | -0.004363 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9992 Printed all single excitations greater than 0.198887 Printed all double excitations greater than 0.004214 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= 0.803937 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.500952 13.631608 2 0.803975 21.877278 Converged root to diff. -0.000038 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -459.419451282983573 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.6316 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.4686 % Double Excitation Contribution (+/-): 0.1983 % / 99.3331 % ||T1||/||T2|| : 0.0686 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 2 | 15 | | 0.032333 | | 2 3 | 2 2 | 16 | | 0.035988 | | 3 2 | 1 2 | 9 | | -0.032333 | | 3 2 | 2 2 | 10 | | -0.035988 | +-----------------------------------------------------------------------------+ | 1 1 3 2 | 7 3 1 2 | 24 26 | (-) 849 | 0.964762 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9672 Printed all single excitations greater than 0.013691 Printed all double excitations greater than 0.199531 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 21.8773 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1880 % Double Excitation Contribution (+/-): 0.1048 % / 0.7072 % ||T1||/||T2|| : 11.0523 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 | | 0.703028 | | 3 2 | 1 2 | 9 | | 0.703028 | +-----------------------------------------------------------------------------+ | 1 2 3 1 | 8 1 2 4 | 33 10 | (-) 330 | -0.019216 | | 3 1 1 2 | 1 2 4 1 | 10 17 | (-) 538 | 0.019216 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9946 Printed all single excitations greater than 0.199186 Printed all double excitations greater than 0.018022 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.500952 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.515211 14.019605 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.515211 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.514637 14.003976 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.514637 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.514660 14.004607 Converged root to diff. -0.000023 for root 1 in 4 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -459.708766630533773 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.0046 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.5338 % Double Excitation Contribution (+/-): 0.2070 % / 99.2592 % ||T1||/||T2|| : 0.0733 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 | | 0.035822 | | 2 3 | 2 2 | 16 | | 0.037193 | | 3 2 | 1 2 | 9 | | -0.035822 | | 3 2 | 2 2 | 10 | | -0.037193 | +-----------------------------------------------------------------------------+ | 1 1 3 2 | 7 3 1 2 | 24 26 | (-) 849 | 0.962314 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9651 Printed all single excitations greater than 0.014613 Printed all double excitations greater than 0.199465 ******************************************************************************* ******************************************************************************* * * * * * SUMMARY OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* Total SCF energy: -460.0414809343 Total MP2 energy: -460.2020005582 Total CC2 energy: -460.2028808867 +=============================================================================+ | sym. | Exci. | CC2 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.3826353 | 10.41203 | 83978.731 | 97.66 | | ^1A1 | 2 | 0.7127993 | 19.39625 | 156441.355 | 89.88 | | ^1A1 | 3 | 0.8015475 | 21.81122 | 175919.337 | 95.73 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.2048550 | 5.57439 | 44960.467 | 99.64 | | ^3A1 | 2 | 0.6541984 | 17.80165 | 143579.962 | 98.73 | | ^3A1 | 3 | 0.7064077 | 19.22233 | 155038.567 | 99.45 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.1892036 | 5.14849 | 41525.394 | 96.06 | | ^1B1 | 2 | 0.6647661 | 18.08921 | 145899.289 | 94.42 | | ^1B1 | 3 | 0.8212084 | 22.34622 | 180234.402 | 97.75 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.1672013 | 4.54978 | 36696.446 | 99.07 | | ^3B1 | 2 | 0.6530209 | 17.76960 | 143321.528 | 98.23 | | ^3B1 | 3 | 0.7852867 | 21.36874 | 172350.509 | 99.36 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.1892036 | 5.14849 | 41525.394 | 96.06 | | ^1B2 | 2 | 0.6647661 | 18.08921 | 145899.289 | 94.42 | | ^1B2 | 3 | 0.8212084 | 22.34622 | 180234.402 | 97.75 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.1672013 | 4.54978 | 36696.446 | 99.07 | | ^3B2 | 2 | 0.6530209 | 17.76960 | 143321.528 | 98.23 | | ^3B2 | 3 | 0.7852867 | 21.36874 | 172350.509 | 99.36 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.8499734 | 23.12895 | 186547.587 | 98.47 | | ^1A2 | 2 | 0.8509340 | 23.15509 | 186758.432 | 98.33 | | ^1A2 | 3 | 0.9607814 | 26.14419 | 210867.147 | 98.16 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.8119122 | 22.09326 | 178194.132 | 99.61 | | ^3A2 | 2 | 0.8529949 | 23.21117 | 187210.745 | 99.51 | | ^3A2 | 3 | 0.9209286 | 25.05974 | 202120.454 | 99.57 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -459.8202456305 2 ^1A1 -459.4900816208 3 ^1A1 -459.4013334016 1 ^3A1 -459.9980259224 2 ^3A1 -459.5486824401 3 ^3A1 -459.4964731903 1 ^1B1 -460.0136772692 2 ^1B1 -459.5381148063 3 ^1B1 -459.3816725210 1 ^3B1 -460.0356795746 2 ^3B1 -459.5498599484 3 ^3B1 -459.4175941789 1 ^1B2 -460.0136772692 2 ^1B2 -459.5381148063 3 ^1B2 -459.3816725210 1 ^3B2 -460.0356795746 2 ^3B2 -459.5498599484 3 ^3B2 -459.4175941789 1 ^1A2 -459.3529075307 2 ^1A2 -459.3519468506 3 ^1A2 -459.2420994632 1 ^3A2 -459.3909686748 2 ^3A2 -459.3498859607 3 ^3A2 -459.2819523293 Total SCF energy: -460.0414809343 Total RSTAR energy: -460.2028808867 Total CCSD energy: -460.2200020530 +=============================================================================+ | sym. | Exci. | CCSD Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.3808555 | 10.36361 | 83588.127 | 95.23 | | ^1A1 | 2 | 0.6111282 | 16.62964 | 134127.134 | 57.85 | | ^1A1 | 3 | 0.7108208 | 19.34242 | 156007.134 | 12.18 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.2070069 | 5.63295 | 45432.772 | 99.50 | | ^3A1 | 2 | 0.6206765 | 16.88947 | 136222.739 | 96.15 | | ^3A1 | 3 | 0.7057770 | 19.20517 | 154900.155 | 99.04 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.1799864 | 4.89768 | 39502.445 | 91.01 | | ^1B1 | 2 | 0.6331706 | 17.22945 | 138964.872 | 26.66 | | ^1B1 | 3 | 0.6694590 | 18.21691 | 146929.272 | 61.75 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.1625835 | 4.42412 | 35682.963 | 98.10 | | ^3B1 | 2 | 0.5878356 | 15.99582 | 129015.005 | 27.22 | | ^3B1 | 3 | 0.6525388 | 17.75648 | 143215.712 | 95.95 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.1799864 | 4.89768 | 39502.445 | 91.01 | | ^1B2 | 2 | 0.6331706 | 17.22945 | 138964.872 | 26.66 | | ^1B2 | 3 | 0.6694590 | 18.21691 | 146929.272 | 61.75 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.1625835 | 4.42412 | 35682.963 | 98.10 | | ^3B2 | 2 | 0.5878356 | 15.99582 | 129015.005 | 27.22 | | ^3B2 | 3 | 0.6525388 | 17.75648 | 143215.712 | 95.95 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.6588587 | 17.92846 | 144602.761 | 0.48 | | ^1A2 | 2 | 0.8417788 | 22.90597 | 184749.084 | 96.76 | | ^1A2 | 3 | 0.8451308 | 22.99718 | 185484.767 | 96.80 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.6033967 | 16.41926 | 132430.259 | 1.29 | | ^3A2 | 2 | 0.8065730 | 21.94797 | 177022.317 | 99.27 | | ^3A2 | 3 | 0.8445313 | 22.98087 | 185353.192 | 99.03 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -459.8391465185 2 ^1A1 -459.6088738592 3 ^1A1 -459.5091812434 1 ^3A1 -460.0129951098 2 ^3A1 -459.5993255796 3 ^3A1 -459.5142250083 1 ^1B1 -460.0400156664 2 ^1B1 -459.5868315017 3 ^1B1 -459.5505430249 1 ^3B1 -460.0574185079 2 ^3B1 -459.6321664304 3 ^3B1 -459.5674632512 1 ^1B2 -460.0400156664 2 ^1B2 -459.5868315017 3 ^1B2 -459.5505430249 1 ^3B2 -460.0574185079 2 ^3B2 -459.6321664304 3 ^3B2 -459.5674632512 1 ^1A2 -459.5611433893 2 ^1A2 -459.3782232824 3 ^1A2 -459.3748712630 1 ^3A2 -459.6166053913 2 ^3A2 -459.4134290202 3 ^3A2 -459.3754707630 Total SCF energy: -460.0414809343 Total RSTAR energy: -460.2200020530 Total CC3 energy: -460.2234264669 +=============================================================================+ | sym. | Exci. | CC3 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.3772475 | 10.26543 | 82796.248 | 94.53 | | ^1A1 | 2 | 0.5684304 | 15.46778 | 124756.055 | 34.94 | | ^1A1 | 3 | 0.6604912 | 17.97288 | 144961.059 | 26.96 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.2076841 | 5.65137 | 45581.386 | 99.46 | | ^3A1 | 2 | 0.6159121 | 16.75982 | 135177.085 | 95.35 | | ^3A1 | 3 | 0.7045346 | 19.17136 | 154627.474 | 98.90 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.1752800 | 4.76961 | 38469.515 | 89.21 | | ^1B1 | 2 | 0.5862049 | 15.95145 | 128657.102 | 11.44 | | ^1B1 | 3 | 0.6568939 | 17.87499 | 144171.536 | 85.29 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.1593710 | 4.33671 | 34977.893 | 97.72 | | ^3B1 | 2 | 0.5359997 | 14.58529 | 117638.339 | 23.03 | | ^3B1 | 3 | 0.6462314 | 17.58485 | 141831.397 | 96.58 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.1752800 | 4.76961 | 38469.515 | 89.21 | | ^1B2 | 2 | 0.5862049 | 15.95145 | 128657.102 | 11.44 | | ^1B2 | 3 | 0.6568939 | 17.87499 | 144171.536 | 85.29 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.1593710 | 4.33671 | 34977.893 | 97.72 | | ^3B2 | 2 | 0.5359997 | 14.58529 | 117638.339 | 23.03 | | ^3B2 | 3 | 0.6462314 | 17.58485 | 141831.397 | 96.58 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.5684821 | 15.46918 | 124767.398 | 0.19 | | ^1A2 | 2 | 0.8392795 | 22.83796 | 184200.552 | 96.48 | | ^1A2 | 3 | 0.8423909 | 22.92262 | 184883.431 | 96.55 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.5146598 | 14.00461 | 112954.777 | 0.53 | | ^3A2 | 2 | 0.8039752 | 21.87728 | 176452.155 | 99.19 | | ^3A2 | 3 | 0.8418558 | 22.90806 | 184765.993 | 98.89 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -459.8461789978 2 ^1A1 -459.6549960483 3 ^1A1 -459.5629352759 1 ^3A1 -460.0157423891 2 ^3A1 -459.6075143415 3 ^3A1 -459.5188918477 1 ^1B1 -460.0481464577 2 ^1B1 -459.6372215721 3 ^1B1 -459.5665326092 1 ^3B1 -460.0640554580 2 ^3B1 -459.6874267501 3 ^3B1 -459.5771950680 1 ^1B2 -460.0481464577 2 ^1B2 -459.6372215721 3 ^1B2 -459.5665326092 1 ^3B2 -460.0640554580 2 ^3B2 -459.6874267501 3 ^3B2 -459.5771950680 1 ^1A2 -459.6549443673 2 ^1A2 -459.3841469907 3 ^1A2 -459.3810355651 1 ^3A2 -459.7087666305 2 ^3A2 -459.4194512830 3 ^3A2 -459.3815706535 1 a.u. = 27.21138 eV. 1 a.u. = 219474.62934 cm-1. ******************************************************************************* ******************************************************************************* * * * * * END OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* CPU and wall time for CC : 407.567 124.553 Date and time (Linux) : Thu Jan 16 08:22:32 2020 Host name : nazare094.cluster .-------------------------------------. | End of Coupled Cluster Section (CC) | `-------------------------------------' Total CPU time used in DALTON: 6 minutes 48 seconds Total wall time used in DALTON: 2 minutes 5 seconds Date and time (Linux) : Thu Jan 16 08:22:32 2020 Host name : nazare094.cluster