************************************************************************ *************** Dalton - An Electronic Structure Program *************** ************************************************************************ This is output from DALTON release Dalton2017.alpha (2017) ( Web site: http://daltonprogram.org ) ---------------------------------------------------------------------------- NOTE: Dalton is an experimental code for the evaluation of molecular properties using (MC)SCF, DFT, CI, and CC wave functions. The authors accept no responsibility for the performance of the code or for the correctness of the results. The code (in whole or part) is provided under a licence and is not to be reproduced for further distribution without the written permission of the authors or their representatives. See the home page "http://daltonprogram.org" for further information. If results obtained with this code are published, the appropriate citations would be both of: K. Aidas, C. Angeli, K. L. Bak, V. Bakken, R. Bast, L. Boman, O. Christiansen, R. Cimiraglia, S. Coriani, P. Dahle, E. K. Dalskov, U. Ekstroem, T. Enevoldsen, J. J. Eriksen, P. Ettenhuber, B. Fernandez, L. Ferrighi, H. Fliegl, L. Frediani, K. Hald, A. Halkier, C. Haettig, H. Heiberg, T. Helgaker, A. C. Hennum, H. Hettema, E. Hjertenaes, S. Hoest, I.-M. Hoeyvik, M. F. Iozzi, B. Jansik, H. J. Aa. Jensen, D. Jonsson, P. Joergensen, J. Kauczor, S. Kirpekar, T. Kjaergaard, W. Klopper, S. Knecht, R. Kobayashi, H. Koch, J. Kongsted, A. Krapp, K. Kristensen, A. Ligabue, O. B. Lutnaes, J. I. Melo, K. V. Mikkelsen, R. H. Myhre, C. Neiss, C. B. Nielsen, P. Norman, J. Olsen, J. M. H. Olsen, A. Osted, M. J. Packer, F. Pawlowski, T. B. Pedersen, P. F. Provasi, S. Reine, Z. Rinkevicius, T. A. Ruden, K. Ruud, V. Rybkin, P. Salek, C. C. M. Samson, A. Sanchez de Meras, T. Saue, S. P. A. Sauer, B. Schimmelpfennig, K. Sneskov, A. H. Steindal, K. O. Sylvester-Hvid, P. R. Taylor, A. M. Teale, E. I. Tellgren, D. P. Tew, A. J. Thorvaldsen, L. Thoegersen, O. Vahtras, M. A. Watson, D. J. D. Wilson, M. Ziolkowski and H. Agren, "The Dalton quantum chemistry program system", WIREs Comput. Mol. Sci. 2014, 4:269–284 (doi: 10.1002/wcms.1172) and Dalton, a Molecular Electronic Structure Program, Release Dalton2017.alpha (2017), see http://daltonprogram.org ---------------------------------------------------------------------------- Authors in alphabetical order (major contribution(s) in parenthesis): Kestutis Aidas, Vilnius University, Lithuania (QM/MM) Celestino Angeli, University of Ferrara, Italy (NEVPT2) Keld L. Bak, UNI-C, Denmark (AOSOPPA, non-adiabatic coupling, magnetic properties) Vebjoern Bakken, University of Oslo, Norway (DALTON; geometry optimizer, symmetry detection) Radovan Bast, UiT The Arctic U. of Norway, Norway (DALTON installation and execution frameworks) Pablo Baudin, University of Valencia, Spain (Cholesky excitation energies) Linus Boman, NTNU, Norway (Cholesky decomposition and subsystems) Ove Christiansen, Aarhus University, Denmark (CC module) Renzo Cimiraglia, University of Ferrara, Italy (NEVPT2) Sonia Coriani, University of Trieste, Italy (CC module, MCD in RESPONS) Janusz Cukras, University of Trieste, Italy (MChD in RESPONS) Paal Dahle, University of Oslo, Norway (Parallelization) Erik K. Dalskov, UNI-C, Denmark (SOPPA) Thomas Enevoldsen, Univ. of Southern Denmark, Denmark (SOPPA) Janus J. Eriksen, Aarhus University, Denmark (Polarizable embedding model, TDA) Rasmus Faber, University of Copenhagen, Denmark (Vib.avg. NMR with SOPPA, parallel AO-SOPPA) Berta Fernandez, U. of Santiago de Compostela, Spain (doublet spin, ESR in RESPONS) Lara Ferrighi, Aarhus University, Denmark (PCM Cubic response) Heike Fliegl, University of Oslo, Norway (CCSD(R12)) Luca Frediani, UiT The Arctic U. of Norway, Norway (PCM) Bin Gao, UiT The Arctic U. of Norway, Norway (Gen1Int library) Christof Haettig, Ruhr-University Bochum, Germany (CC module) Kasper Hald, Aarhus University, Denmark (CC module) Asger Halkier, Aarhus University, Denmark (CC module) Frederik Beyer Hansen, University of Copenhagen, Denmark (Parallel AO-SOPPA) Erik D. Hedegaard, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM) Hanne Heiberg, University of Oslo, Norway (geometry analysis, selected one-electron integrals) Trygve Helgaker, University of Oslo, Norway (DALTON; ABACUS, ERI, DFT modules, London, and much more) Alf Christian Hennum, University of Oslo, Norway (Parity violation) Hinne Hettema, University of Auckland, New Zealand (quadratic response in RESPONS; SIRIUS supersymmetry) Eirik Hjertenaes, NTNU, Norway (Cholesky decomposition) Pi A. B. Haase, University of Copenhagen, Denmark (Triplet AO-SOPPA) Maria Francesca Iozzi, University of Oslo, Norway (RPA) Brano Jansik Technical Univ. of Ostrava Czech Rep. (DFT cubic response) Hans Joergen Aa. Jensen, Univ. of Southern Denmark, Denmark (DALTON; SIRIUS, RESPONS, ABACUS modules, London, and much more) Dan Jonsson, UiT The Arctic U. of Norway, Norway (cubic response in RESPONS module) Poul Joergensen, Aarhus University, Denmark (RESPONS, ABACUS, and CC modules) Maciej Kaminski, University of Warsaw, Poland (CPPh in RESPONS) Joanna Kauczor, Linkoeping University, Sweden (Complex polarization propagator (CPP) module) Sheela Kirpekar, Univ. of Southern Denmark, Denmark (Mass-velocity & Darwin integrals) Wim Klopper, KIT Karlsruhe, Germany (R12 code in CC, SIRIUS, and ABACUS modules) Stefan Knecht, ETH Zurich, Switzerland (Parallel CI and MCSCF) Rika Kobayashi, Australian National Univ., Australia (DIIS in CC, London in MCSCF) Henrik Koch, NTNU, Norway (CC module, Cholesky decomposition) Jacob Kongsted, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM) Andrea Ligabue, University of Modena, Italy (CTOCD, AOSOPPA) Nanna H. List Univ. of Southern Denmark, Denmark (Polarizable embedding model) Ola B. Lutnaes, University of Oslo, Norway (DFT Hessian) Juan I. Melo, University of Buenos Aires, Argentina (LRESC, Relativistic Effects on NMR Shieldings) Kurt V. Mikkelsen, University of Copenhagen, Denmark (MC-SCRF and QM/MM) Rolf H. Myhre, NTNU, Norway (Cholesky, subsystems and ECC2) Christian Neiss, Univ. Erlangen-Nuernberg, Germany (CCSD(R12)) Christian B. Nielsen, University of Copenhagen, Denmark (QM/MM) Patrick Norman, Linkoeping University, Sweden (Cubic response and complex frequency response in RESPONS) Jeppe Olsen, Aarhus University, Denmark (SIRIUS CI/density modules) Jogvan Magnus H. Olsen, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM) Anders Osted, Copenhagen University, Denmark (QM/MM) Martin J. Packer, University of Sheffield, UK (SOPPA) Filip Pawlowski, Kazimierz Wielki University, Poland (CC3) Morten N. Pedersen, Univ. of Southern Denmark, Denmark (Polarizable embedding model) Thomas B. Pedersen, University of Oslo, Norway (Cholesky decomposition) Patricio F. Provasi, University of Northeastern, Argentina (Analysis of coupling constants in localized orbitals) Zilvinas Rinkevicius, KTH Stockholm, Sweden (open-shell DFT, ESR) Elias Rudberg, KTH Stockholm, Sweden (DFT grid and basis info) Torgeir A. Ruden, University of Oslo, Norway (Numerical derivatives in ABACUS) Kenneth Ruud, UiT The Arctic U. of Norway, Norway (DALTON; ABACUS magnetic properties and much more) Pawel Salek, KTH Stockholm, Sweden (DALTON; DFT code) Claire C. M. Samson University of Karlsruhe Germany (Boys localization, r12 integrals in ERI) Alfredo Sanchez de Meras, University of Valencia, Spain (CC module, Cholesky decomposition) Trond Saue, Paul Sabatier University, France (direct Fock matrix construction) Stephan P. A. Sauer, University of Copenhagen, Denmark (SOPPA(CCSD), SOPPA prop., AOSOPPA, vibrational g-factors) Bernd Schimmelpfennig, Forschungszentrum Karlsruhe, Germany (AMFI module) Kristian Sneskov, Aarhus University, Denmark (Polarizable embedding model, QM/MM) Arnfinn H. Steindal, UiT The Arctic U. of Norway, Norway (parallel QM/MM, Polarizable embedding model) Casper Steinmann, Univ. of Southern Denmark, Denmark (QFIT, Polarizable embedding model) K. O. Sylvester-Hvid, University of Copenhagen, Denmark (MC-SCRF) Peter R. Taylor, VLSCI/Univ. of Melbourne, Australia (Symmetry handling ABACUS, integral transformation) Andrew M. Teale, University of Nottingham, England (DFT-AC, DFT-D) David P. Tew, University of Bristol, England (CCSD(R12)) Olav Vahtras, KTH Stockholm, Sweden (triplet response, spin-orbit, ESR, TDDFT, open-shell DFT) David J. Wilson, La Trobe University, Australia (DFT Hessian and DFT magnetizabilities) Hans Agren, KTH Stockholm, Sweden (SIRIUS module, RESPONS, MC-SCRF solvation model) -------------------------------------------------------------------------------- Date and time (Linux) : Thu Jan 16 08:11:26 2020 Host name : nazare094.cluster * Work memory size : 1280000000 = 9.537 gigabytes. * Directories for basis set searches: 1) /home/CEISAM/jacquemin-d/TITOU/HCl/DZ-FC 2) /home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis Compilation information ----------------------- Who compiled | blondel-a Host | jaws.cluster System | Linux-3.10.0-862.9.1.el7.x86_64 CMake generator | Unix Makefiles Processor | x86_64 64-bit integers | ON MPI | OFF Fortran compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/ifort Fortran compiler version | ifort (IFORT) 18.0.3 20180410 C compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/icc C compiler version | icc (ICC) 18.0.3 20180410 C++ compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/icpc C++ compiler version | icpc (ICC) 18.0.3 20180410 Static linking | ON Last Git revision | 9303ffee678b31bc7478a34c517e03bc6fdd0083 Git branch | master Configuration time | 2018-07-26 15:11:23.544354 Content of the .dal input file ---------------------------------- **DALTON INPUT .RUN WAVE FUNCTIONS **INTEGRALS .DIPLEN .DEROVL .DERHAM **WAVE FUNCTIONS .CC *CC INP .CC2 .CCSD .CC3 .FREEZE 5 0 *CCEXCI .NCCEXCI 3 3 3 3 3 3 3 3 **END OF DALTON INPUT Content of the .mol file ---------------------------- BASIS cc-pVDZ CO/Scan Dalton Run w/o symmetry AtomTypes=2 Charge=0 Cartesian Charge=1.0 Atoms=1 H 0.0000000 0.0000000000 0.000 Charge=17.0 Atoms=1 Cl 0.00000000 0.0000000000 3.100 ******************************************************************* *********** 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: 0.09 seconds Total wall time used in HERMIT: 0.05 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 08:11:26 2020 Host name : nazare094.cluster Title lines from ".mol" input file: CO/Scan Dalton Run w/o symmetry Print level on unit LUPRI = 2 is 0 Print level on unit LUW4 = 2 is 5 @ (Integral direct) CC calculation. @ This is a combination run starting with @ a restricted, closed shell Hartree-Fock calculation Initial molecular orbitals are obtained according to ".MOSTART EWMO " input option Wave function specification ============================ For the specification of the Coupled Cluster: see later. @ Wave function type --- CC --- @ Number of closed shell electrons 18 @ Number of electrons in active shells 0 @ Total charge of the molecule 0 @ Spin multiplicity and 2 M_S 1 0 @ Total number of symmetries 4 (point group: C2v) @ Reference state symmetry 1 (irrep name : A1 ) Orbital specifications ====================== @ Abelian symmetry species All | 1 2 3 4 @ | A1 B1 B2 A2 --- | --- --- --- --- @ Total number of orbitals 24 | 13 5 5 1 @ Number of basis functions 24 | 13 5 5 1 ** Automatic occupation of RHF orbitals ** -- Initial occupation of symmetries is determined from extended Huckel guess. -- Initial occupation of symmetries is : @ Occupied SCF orbitals 9 | 5 2 2 0 Maximum number of Fock iterations 0 Maximum number of DIIS iterations 60 Maximum number of QC-SCF iterations 60 Threshold for SCF convergence 1.00D-06 Changes of defaults for CC: --------------------------- -Iterative triple excitations included -Implicit frozen core calculation -Excitation energies calculated *********************************************** ***** DIIS acceleration of SCF iterations ***** *********************************************** C1-DIIS algorithm; max error vectors = 8 Automatic occupation of symmetries with 18 electrons. Iter Total energy Error norm Delta(E) SCF occupation ----------------------------------------------------------------------------- Calculating AOSUPINT (Precalculated AO two-electron integrals are transformed to P-supermatrix elements. Threshold for discarding integrals : 1.00D-12 ) @ 1 -459.985738588 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 0.007 .-----------------------------------. | --- 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 08:11:26 2020 Host name : nazare094.cluster INFO: Sorry, plot of MOs with Molden is only implemented for spherical GTOs File label for MO orbitals: 16Jan20 FOCKDIIS (Only coefficients > 0.0100 are printed.) Molecular orbitals for symmetry species 1 (A1 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 H :s 0.0000 -0.0002 -0.0003 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 08:11:26 2020 Host name : nazare094.cluster NOTE: 1 informational messages have been issued. Check output, result, and error files for "INFO". .---------------------------------------. | End of Wave Function Section (SIRIUS) | `---------------------------------------' .------------------------------------------. | Starting in Coupled Cluster Section (CC) | `------------------------------------------' ******************************************************************************* ******************************************************************************* * * * * * START OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* I am freezing! Freezing HF-orbital 1 of symmetry 1 and with orbital energy -104.8594 Freezing HF-orbital 2 of symmetry 1 and with orbital energy -10.5760 Freezing HF-orbital 3 of symmetry 1 and with orbital energy -8.0443 Freezing HF-orbital 14 of symmetry 2 and with orbital energy -8.0410 Freezing HF-orbital 19 of symmetry 3 and with orbital energy -8.0410 In total frozen-core per symmetry-class: 3 1 1 0 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 22 Number of t2 amplitudes : 529 Total number of amplitudes in ccsd : 551 Iter. 1: Coupled cluster MP2 energy : -460.1936124879473482 Iter. 1: Coupled cluster CC2 energy : -460.1935978054700058 Iter. 2: Coupled cluster CC2 energy : -460.1943507860673890 Iter. 3: Coupled cluster CC2 energy : -460.1944449015316536 Iter. 4: Coupled cluster CC2 energy : -460.1944426280213634 Iter. 5: Coupled cluster CC2 energy : -460.1944426769742904 Iter. 6: Coupled cluster CC2 energy : -460.1944426365310505 Iter. 7: Coupled cluster CC2 energy : -460.1944426274328066 CC2 energy converged to within 0.10D-07 is -460.194442627433 Final 2-norm of the CC vector function: 2.33909976D-06 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -460.0414809343 Total MP2 energy: -460.1936124879 Total CC2 energy: -460.1944426274 +--------------------------------------------+ ! Calculating singlet intermediates for CCLR ! +--------------------------------------------+ E-intermediates calculated Fock-intermediate calculated ******************************************************************* * * *---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------* * * *---------- CALCULATION OF EXCITATION ENERGIES >---------* * * ******************************************************************* +--------------------------+ ! CC2 Excitation Energies ! +--------------------------+ -------------------------- Symmetry class Nr.: 1 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 551 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 9 Start vector guessed from diagonal ... selected element no.303 Start vector guessed from diagonal ... selected element no.431 SYMMETRY CLASS NR. 1 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3827438039 10.4149887012 2 0.7132639162 19.4088984657 3 0.8018109482 21.8183857742 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -459.811698823560221 @@ 1 2 -459.481178711272150 @@ 1 3 -459.392631679271403 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.4150 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.6678 % Double Excitation Contribution : 2.3322 % ||T1||/||T2|| : 6.4713 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 9 | | 0.976967 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 1 | 9 1 | 37 | 0.038709 | | 1 1 1 1 | 1 1 2 2 | 9 9 | 45 | -0.065111 | | 1 1 1 1 | 3 1 2 2 | 11 9 | 64 | -0.033932 | | 1 1 1 1 | 6 1 2 2 | 14 9 | 100 | -0.038907 | | 2 1 2 1 | 2 1 1 1 | 18 1 | 154 | 0.035049 | | 3 1 3 1 | 2 1 1 1 | 21 1 | 211 | 0.035049 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9825 Printed all single excitations greater than 0.197654 Printed all double excitations greater than 0.030543 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.4089 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.8750 % Double Excitation Contribution : 10.1250 % ||T1||/||T2|| : 2.9793 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 1 | 1 | | 0.923123 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 1 | 9 1 | 37 | -0.151825 | | 1 1 1 1 | 1 1 2 2 | 9 9 | 45 | 0.107757 | | 1 1 1 1 | 2 1 2 2 | 10 9 | 54 | 0.072334 | | 1 1 2 2 | 5 1 1 1 | 11 7 | 315 | -0.067065 | | 4 1 3 2 | 1 1 1 1 | 15 7 | 365 | 0.067065 | | 1 4 3 2 | 1 1 1 1 | 8 7 | 408 | 0.067065 | | 1 1 3 3 | 5 1 1 1 | 12 8 | 447 | 0.067065 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9540 Printed all single excitations greater than 0.189605 Printed all double excitations greater than 0.063640 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 21.8184 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.7278 % Double Excitation Contribution : 4.2722 % ||T1||/||T2|| : 4.7336 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 2 | 10 | | -0.951876 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 10 9 | 54 | 0.143102 | | 1 1 1 1 | 4 1 2 2 | 12 9 | 75 | -0.044089 | | 1 1 1 1 | 6 1 2 2 | 14 9 | 100 | 0.056936 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9653 Printed all single excitations greater than 0.195681 Printed all double excitations greater than 0.041339 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 1080 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 9 Start vector guessed from diagonal ... selected element no. 10 Start vector guessed from diagonal ... selected element no. 1 SYMMETRY CLASS NR. 1 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2048161958 5.5733321951 2 0.6542222850 17.8022939548 3 0.7066714599 19.2295086067 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -459.989626431678801 @@ 1 2 -459.540220342470661 @@ 1 3 -459.487771167490791 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.5733 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.6381 % Double Excitation Contribution (+/-): 0.0924 % / 0.2695 % ||T1||/||T2|| : 16.5916 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 9 | | 0.977274 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 1 | 9 1 | (-) 37 | 0.016360 | | 1 1 1 1 | 2 1 2 1 | 10 1 | (-) 46 | 0.015214 | | 1 1 1 1 | 6 1 2 2 | 14 9 | (-) 100 | 0.015187 | | 2 1 2 1 | 2 1 1 1 | 18 1 | (-) 154 | 0.015259 | | 3 1 3 1 | 2 1 1 1 | 21 1 | (-) 211 | 0.015259 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9779 Printed all single excitations greater than 0.199638 Printed all double excitations greater than 0.012032 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.8023 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7308 % Double Excitation Contribution (+/-): 0.0981 % / 1.1711 % ||T1||/||T2|| : 8.8198 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 1 | 1 | | 0.915714 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 1 | 9 1 | (-) 37 | -0.040263 | | 1 1 1 1 | 2 1 2 2 | 10 9 | (-) 54 | 0.023083 | | 2 1 2 1 | 2 1 1 2 | 18 9 | (-) 162 | 0.024039 | | 3 1 3 1 | 2 1 1 2 | 21 9 | (-) 219 | 0.024039 | | 1 1 2 2 | 5 1 1 1 | 11 7 | (-) 315 | -0.028446 | | 4 1 3 2 | 1 1 1 1 | 15 7 | (-) 365 | 0.028446 | | 1 4 3 2 | 1 1 1 1 | 8 7 | (-) 408 | -0.028446 | | 1 1 3 3 | 5 1 1 1 | 12 8 | (-) 447 | 0.028446 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9193 Printed all single excitations greater than 0.198727 Printed all double excitations greater than 0.022532 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.2295 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4489 % Double Excitation Contribution (+/-): 0.1342 % / 0.4169 % ||T1||/||T2|| : 13.4337 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 2 | 10 | | 0.975882 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 1 | 10 1 | (+) 46 | -0.016999 | | 1 1 1 1 | 1 2 2 1 | 9 2 | (-) 38 | 0.019657 | | 1 1 1 1 | 2 1 2 2 | 10 9 | (-) 54 | 0.027527 | | 1 1 1 1 | 3 2 2 2 | 11 10 | (-) 65 | -0.015042 | | 2 1 2 1 | 2 2 1 1 | 18 2 | (-) 155 | 0.015532 | | 2 1 2 1 | 1 2 1 2 | 17 10 | (-) 146 | 0.014999 | | 3 1 3 1 | 2 2 1 1 | 21 2 | (-) 212 | 0.015532 | | 3 1 3 1 | 1 2 1 2 | 20 10 | (-) 200 | 0.014999 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9772 Printed all single excitations greater than 0.199448 Printed all double excitations greater than 0.014847 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 465 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 7 Start vector guessed from diagonal ... selected element no. 8 Start vector guessed from diagonal ... selected element no.156 SYMMETRY CLASS NR. 2 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1894536241 5.1552953541 2 0.6652165082 18.1014619887 3 0.8214328068 22.3523237093 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -460.004989003378455 @@ 2 2 -459.529226119185864 @@ 2 3 -459.373009820602817 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.1553 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.0635 % Double Excitation Contribution : 3.9365 % ||T1||/||T2|| : 4.9400 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 7 | | 0.973047 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 2 2 2 | 6 10 | 141 | -0.133306 | | 1 1 2 1 | 1 2 1 2 | 7 10 | 142 | -0.043189 | | 1 2 2 2 | 5 1 1 1 | 11 17 | 251 | -0.039792 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9839 Printed all single excitations greater than 0.196024 Printed all double excitations greater than 0.039681 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.1015 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.4259 % Double Excitation Contribution : 5.5741 % ||T1||/||T2|| : 4.1158 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 2 1 | 8 | | 0.962838 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 4 2 2 | 6 12 | 171 | 0.058616 | | 1 1 2 1 | 7 3 1 2 | 13 11 | 163 | -0.161342 | | 1 1 2 1 | 8 3 1 2 | 14 11 | 164 | -0.067805 | | 1 1 2 1 | 3 4 1 2 | 9 12 | 174 | 0.047381 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9815 Printed all single excitations greater than 0.194346 Printed all double excitations greater than 0.047219 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 22.3523 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7557 % Double Excitation Contribution : 2.2443 % ||T1||/||T2|| : 6.5998 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 3 1 | 9 | | -0.981259 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 2 2 2 | 6 10 | 141 | 0.046821 | | 1 1 2 1 | 6 4 1 2 | 12 12 | 177 | 0.035347 | | 1 1 2 1 | 8 5 1 2 | 14 13 | 194 | -0.036011 | | 1 1 2 1 | 7 7 1 2 | 13 15 | 223 | 0.034660 | | 1 3 2 3 | 5 2 1 1 | 11 21 | 311 | -0.034660 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9849 Printed all single excitations greater than 0.197743 Printed all double excitations greater than 0.029962 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 915 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 7 Start vector guessed from diagonal ... selected element no. 8 Start vector guessed from diagonal ... selected element no.606 SYMMETRY CLASS NR. 2 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1673618405 4.5541473439 2 0.6534780692 17.7820428126 3 0.7854282400 21.3725896082 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -460.027080786934334 @@ 2 2 -459.540964558276187 @@ 2 3 -459.409014387425430 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.5541 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0674 % Double Excitation Contribution (+/-): 0.1629 % / 0.7697 % ||T1||/||T2|| : 10.3068 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 7 | | 0.985223 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 2 2 2 | 6 10 | (-) 141 | 0.055462 | | 1 1 2 1 | 1 2 1 2 | 7 10 | (-) 142 | 0.020752 | | 1 1 2 1 | 8 2 1 2 | 14 10 | (-) 149 | -0.022410 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9873 Printed all single excitations greater than 0.199065 Printed all double excitations greater than 0.019314 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.7820 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2357 % Double Excitation Contribution (+/-): 0.5312 % / 1.2331 % ||T1||/||T2|| : 7.4619 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 2 1 | 8 | | 0.971620 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 7 3 1 2 | 13 11 | (+) 163 | -0.059622 | | 1 1 2 1 | 7 3 1 2 | 13 11 | (-) 163 | 0.077208 | | 1 1 2 1 | 8 3 1 2 | 14 11 | (-) 164 | 0.031535 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9770 Printed all single excitations greater than 0.198228 Printed all double excitations greater than 0.026565 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 21.3726 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3591 % Double Excitation Contribution (+/-): 0.1504 % / 0.4906 % ||T1||/||T2|| : 12.4507 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 3 1 | 9 | | 0.975950 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 2 2 2 | 6 10 | (-) 141 | 0.029230 | | 1 1 2 1 | 7 3 1 2 | 13 11 | (+) 163 | 0.016323 | | 1 1 2 1 | 6 4 1 2 | 12 12 | (-) 177 | 0.016712 | | 1 1 2 1 | 7 7 1 2 | 13 15 | (-) 223 | -0.016350 | | 1 3 2 3 | 5 2 1 1 | 11 21 | (-) 311 | 0.016350 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9769 Printed all single excitations greater than 0.199358 Printed all double excitations greater than 0.016012 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 465 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 8 Start vector guessed from diagonal ... selected element no. 9 Start vector guessed from diagonal ... selected element no.178 SYMMETRY CLASS NR. 3 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1894536241 5.1552953541 2 0.6652165082 18.1014619887 3 0.8214328068 22.3523237093 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -460.004989003378455 @@ 3 2 -459.529226119185864 @@ 3 3 -459.373009820602817 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.1553 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.0635 % Double Excitation Contribution : 3.9365 % ||T1||/||T2|| : 4.9400 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 8 | | 0.973047 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 6 3 1 2 | 13 11 | 163 | -0.133306 | | 1 1 3 1 | 7 3 1 2 | 14 11 | 164 | -0.043189 | | 3 2 1 2 | 3 3 1 1 | 3 19 | 273 | -0.039792 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9839 Printed all single excitations greater than 0.196024 Printed all double excitations greater than 0.039681 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.1015 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.4259 % Double Excitation Contribution : 5.5741 % ||T1||/||T2|| : 4.1158 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 2 1 | 9 | | 0.962838 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 5 2 2 | 5 13 | 185 | -0.161342 | | 3 1 1 1 | 3 5 2 2 | 6 13 | 186 | -0.067805 | | 3 1 1 1 | 1 6 1 2 | 1 14 | 196 | 0.058616 | | 1 1 3 1 | 6 5 1 2 | 13 13 | 193 | 0.047381 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9815 Printed all single excitations greater than 0.194346 Printed all double excitations greater than 0.047219 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 22.3523 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7557 % Double Excitation Contribution : 2.2443 % ||T1||/||T2|| : 6.5998 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 3 1 | 10 | | -0.981259 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 6 2 2 | 4 14 | 199 | 0.035347 | | 1 1 3 1 | 8 1 1 2 | 15 9 | 135 | -0.034660 | | 1 1 3 1 | 6 3 1 2 | 13 11 | 163 | 0.046821 | | 1 1 3 1 | 2 7 1 2 | 9 15 | 219 | -0.036011 | | 3 2 1 2 | 2 1 2 1 | 5 17 | 245 | -0.034660 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9849 Printed all single excitations greater than 0.197743 Printed all double excitations greater than 0.029962 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 915 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 8 Start vector guessed from diagonal ... selected element no. 9 Start vector guessed from diagonal ... selected element no.628 SYMMETRY CLASS NR. 3 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1673618405 4.5541473439 2 0.6534780692 17.7820428126 3 0.7854282400 21.3725896082 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -460.027080786934334 @@ 3 2 -459.540964558276187 @@ 3 3 -459.409014387425430 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.5541 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0674 % Double Excitation Contribution (+/-): 0.1629 % / 0.7697 % ||T1||/||T2|| : 10.3068 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 8 | | 0.985223 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 6 3 1 2 | 13 11 | (-) 163 | 0.055462 | | 1 1 3 1 | 7 3 1 2 | 14 11 | (-) 164 | 0.020752 | | 1 1 3 1 | 2 4 1 2 | 9 12 | (-) 174 | -0.022410 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9873 Printed all single excitations greater than 0.199065 Printed all double excitations greater than 0.019314 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.7820 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2357 % Double Excitation Contribution (+/-): 0.5312 % / 1.2331 % ||T1||/||T2|| : 7.4619 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 2 1 | 9 | | 0.971620 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 5 2 2 | 5 13 | (+) 185 | -0.059622 | | 3 1 1 1 | 2 5 2 2 | 5 13 | (-) 185 | 0.077208 | | 3 1 1 1 | 3 5 2 2 | 6 13 | (-) 186 | 0.031535 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9770 Printed all single excitations greater than 0.198228 Printed all double excitations greater than 0.026565 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 21.3726 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3591 % Double Excitation Contribution (+/-): 0.1504 % / 0.4906 % ||T1||/||T2|| : 12.4507 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 3 1 | 10 | | 0.975950 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 5 2 2 | 5 13 | (+) 185 | 0.016323 | | 3 1 1 1 | 1 6 2 2 | 4 14 | (-) 199 | 0.016712 | | 1 1 3 1 | 8 1 1 2 | 15 9 | (-) 135 | 0.016350 | | 1 1 3 1 | 6 3 1 2 | 13 11 | (-) 163 | 0.029230 | | 3 2 1 2 | 2 1 2 1 | 5 17 | (-) 245 | 0.016350 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9769 Printed all single excitations greater than 0.199358 Printed all double excitations greater than 0.016012 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 409 Converging for 3 roots. Start vector guessed from diagonal ... selected element no.120 Start vector guessed from diagonal ... selected element no. 3 Start vector guessed from diagonal ... selected element no. 6 SYMMETRY CLASS NR. 4 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.8496609458 23.1204504431 2 0.8506852794 23.1483239804 3 0.9613111482 26.1586069989 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -459.344781681680217 @@ 4 2 -459.343757347998519 @@ 4 3 -459.233131479237443 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 23.1205 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4736 % Double Excitation Contribution : 1.5264 % ||T1||/||T2|| : 8.0320 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 6 | | -0.701464 | | 3 2 | 1 1 | 3 | | 0.701464 | +-----------------------------------------------------------------------------+ | 1 2 3 1 | 4 1 1 1 | 11 1 | 11 | -0.031240 | | 1 2 3 1 | 8 1 1 1 | 15 1 | 15 | 0.031240 | | 3 1 1 2 | 1 1 1 1 | 1 7 | 91 | -0.031240 | | 3 1 1 2 | 1 6 1 1 | 1 12 | 166 | -0.031240 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9940 Printed all single excitations greater than 0.198468 Printed all double excitations greater than 0.024710 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 23.1483 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3380 % Double Excitation Contribution : 1.6620 % ||T1||/||T2|| : 7.6922 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 6 | | 0.701044 | | 3 2 | 1 1 | 3 | | 0.701044 | +-----------------------------------------------------------------------------+ | 1 2 3 1 | 4 1 1 1 | 11 1 | 11 | -0.031226 | | 3 1 1 2 | 1 6 1 1 | 1 12 | 166 | 0.031226 | | 4 1 2 2 | 1 2 1 1 | 7 8 | 112 | -0.040451 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9932 Printed all single excitations greater than 0.198331 Printed all double excitations greater than 0.025784 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 26.1586 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.1639 % Double Excitation Contribution : 1.8361 % ||T1||/||T2|| : 7.3120 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 2 1 | 7 | | -0.699693 | | 3 2 | 2 1 | 4 | | 0.699693 | +-----------------------------------------------------------------------------+ | 1 2 3 1 | 4 2 1 1 | 11 2 | 26 | -0.033018 | | 1 2 3 1 | 8 2 1 1 | 15 2 | 30 | 0.033018 | | 3 1 1 2 | 2 1 1 1 | 2 7 | 92 | -0.033018 | | 3 1 1 2 | 2 6 1 1 | 2 12 | 167 | -0.033018 | | 4 1 2 2 | 1 1 1 1 | 7 7 | 97 | 0.033753 | | 4 1 2 2 | 1 6 1 1 | 7 12 | 172 | 0.033753 | | 1 1 3 2 | 4 2 1 1 | 11 8 | 116 | 0.033753 | | 1 1 3 2 | 8 2 1 1 | 15 8 | 120 | -0.033753 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9940 Printed all single excitations greater than 0.198155 Printed all double excitations greater than 0.027100 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 810 Converging for 3 roots. Start vector guessed from diagonal ... selected element no.521 Start vector guessed from diagonal ... selected element no. 3 Start vector guessed from diagonal ... selected element no. 6 SYMMETRY CLASS NR. 4 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.8114919124 22.0818182114 2 0.8527194050 23.2036753521 3 0.9213993026 25.0725504330 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -459.382950715038987 @@ 4 2 -459.341723222456267 @@ 4 3 -459.273043324863067 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 22.0818 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.6124 % Double Excitation Contribution (+/-): 0.0946 % / 0.2930 % ||T1||/||T2|| : 16.0305 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 6 | | 0.704202 | | 3 2 | 1 1 | 3 | | 0.704202 | +-----------------------------------------------------------------------------+ | 1 2 3 1 | 8 1 1 1 | 15 1 | (-) 15 | -0.014528 | | 3 1 1 2 | 1 1 1 1 | 1 7 | (-) 91 | 0.014528 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9961 Printed all single excitations greater than 0.199612 Printed all double excitations greater than 0.012452 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 23.2037 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.5164 % Double Excitation Contribution (+/-): 0.0886 % / 0.3949 % ||T1||/||T2|| : 14.3452 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 6 | | 0.705193 | | 3 2 | 1 1 | 3 | | -0.705193 | +-----------------------------------------------------------------------------+ | 4 1 2 2 | 1 2 1 1 | 7 8 | (-) 112 | 0.020492 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9975 Printed all single excitations greater than 0.199516 Printed all double excitations greater than 0.013908 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 25.0726 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.5686 % Double Excitation Contribution (+/-): 0.0897 % / 0.3417 % ||T1||/||T2|| : 15.1918 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 2 1 | 7 | | 0.700031 | | 3 2 | 2 1 | 4 | | 0.700031 | +-----------------------------------------------------------------------------+ | 4 2 2 1 | 1 2 1 2 | 7 5 | (-) 67 | 0.013656 | | 1 2 3 1 | 8 2 1 1 | 15 2 | (-) 30 | -0.015620 | | 3 1 1 2 | 2 1 1 1 | 2 7 | (-) 92 | 0.015620 | | 3 1 1 2 | 2 2 2 1 | 5 8 | (-) 110 | -0.013656 | | 4 1 2 2 | 1 6 1 1 | 7 12 | (+) 172 | 0.014644 | | 4 1 2 2 | 1 6 1 1 | 7 12 | (-) 172 | 0.016356 | | 1 1 3 2 | 4 2 1 1 | 11 8 | (-) 116 | 0.016356 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9908 Printed all single excitations greater than 0.199568 Printed all double excitations greater than 0.013137 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 22 Number of t2 amplitudes : 529 Total number of amplitudes in ccsd : 551 Iter. 1: Coupled cluster RSTAR energy : -460.1944426274328066 Iter. 1: Coupled cluster CCSD energy : -460.2078036745741088 Iter. 2: Coupled cluster CCSD energy : -460.2122097645797112 Iter. 3: Coupled cluster CCSD energy : -460.2125448389650160 Iter. 4: Coupled cluster CCSD energy : -460.2125371833607232 Iter. 5: Coupled cluster CCSD energy : -460.2125192350277416 Iter. 6: Coupled cluster CCSD energy : -460.2125220794111442 Iter. 7: Coupled cluster CCSD energy : -460.2125217589361341 Iter. 8: Coupled cluster CCSD energy : -460.2125217076683725 Iter. 9: Coupled cluster CCSD energy : -460.2125217316010435 Iter. 10: Coupled cluster CCSD energy : -460.2125217449140564 Iter. 11: Coupled cluster CCSD energy : -460.2125217462357796 CCSD energy converged to within 0.10D-07 is -460.212521746236 Final 2-norm of the CC vector function: 1.18442998D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -460.0414809343 Total RSTAR energy: -460.1944426274 Total CCSD energy: -460.2125217462 +--------------------------------------------+ ! Calculating singlet intermediates for CCLR ! +--------------------------------------------+ E-intermediates calculated Fock-intermediate calculated Gamma-intermediate calculated BF-intermediate calculated C-intermediate calculated D-intermediate calculated +--------------------------------------------+ ! Calculating triplet intermediates for CCLR ! +--------------------------------------------+ Triplet D and CD intermediate calculated ******************************************************************* * * *---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------* * * *---------- CALCULATION OF EXCITATION ENERGIES >---------* * * ******************************************************************* +---------------------------+ ! CCSD Excitation Energies ! +---------------------------+ -------------------------- Symmetry class Nr.: 1 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 551 Converging for 3 roots. Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 1 MULTIPLICITY 1 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3809003321 10.3648252818 2 0.6101997843 16.6043807765 3 0.7094199096 19.3042977277 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -459.831621414160622 @@ 1 2 -459.602321961895370 @@ 1 3 -459.503101836586666 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.3648 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.1941 % Double Excitation Contribution : 4.8059 % ||T1||/||T2|| : 4.4506 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 9 | | 0.962446 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 1 | 9 1 | 37 | 0.049792 | | 1 1 1 1 | 1 1 2 2 | 9 9 | 45 | -0.136357 | | 1 1 1 1 | 3 1 2 2 | 11 9 | 64 | -0.046421 | | 1 1 1 1 | 6 1 2 2 | 14 9 | 100 | -0.048381 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9756 Printed all single excitations greater than 0.195135 Printed all double excitations greater than 0.043845 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.6044 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 57.3791 % Double Excitation Contribution : 42.6209 % ||T1||/||T2|| : 1.1603 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 1 | 1 | | 0.719612 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 1 | 9 1 | 37 | -0.156477 | | 1 1 1 1 | 1 1 2 2 | 9 9 | 45 | 0.347768 | | 1 1 1 1 | 2 1 2 2 | 10 9 | 54 | 0.166278 | | 1 1 2 2 | 1 1 1 1 | 7 7 | 281 | -0.269351 | | 1 1 3 3 | 1 1 1 1 | 8 8 | 409 | -0.269351 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9143 Printed all single excitations greater than 0.151498 Printed all double excitations greater than 0.130569 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.3043 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 12.2466 % Double Excitation Contribution : 87.7534 % ||T1||/||T2|| : 0.3736 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 1 | 1 | | 0.199657 | | 1 1 | 1 2 | 9 | | 0.160920 | | 1 1 | 2 2 | 10 | | -0.177145 | | 1 1 | 6 2 | 14 | | -0.136065 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 2 | 9 9 | 45 | 0.488425 | | 1 1 1 1 | 2 1 2 2 | 10 9 | 54 | 0.199444 | | 1 1 2 2 | 1 1 1 1 | 7 7 | 281 | 0.486858 | | 1 1 3 3 | 1 1 1 1 | 8 8 | 409 | 0.486858 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9317 Printed all single excitations greater than 0.069990 Printed all double excitations greater than 0.187354 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 1080 Converging for 3 roots. Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 1 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2070485185 5.6340767877 2 0.6204230383 16.8825696688 3 0.7060295215 19.2120405735 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -460.005473227711320 @@ 1 2 -459.592098707903688 @@ 1 3 -459.506492224722592 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.6341 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4943 % Double Excitation Contribution (+/-): 0.0955 % / 0.4102 % ||T1||/||T2|| : 14.0265 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 9 | | 0.976537 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 1 | 9 1 | (-) 37 | 0.019526 | | 1 1 1 1 | 2 1 2 1 | 10 1 | (-) 46 | 0.019754 | | 1 1 1 1 | 6 1 2 2 | 14 9 | (-) 100 | 0.015798 | | 2 1 2 1 | 2 1 1 1 | 18 1 | (-) 154 | 0.018740 | | 3 1 3 1 | 2 1 1 1 | 21 1 | (-) 211 | 0.018740 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9774 Printed all single excitations greater than 0.199494 Printed all double excitations greater than 0.014223 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.8826 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.1254 % Double Excitation Contribution (+/-): 0.1034 % / 3.7712 % ||T1||/||T2|| : 4.9808 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 1 | 1 | | 0.927359 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 1 | 9 1 | (-) 37 | -0.088526 | | 1 1 1 1 | 2 1 2 2 | 10 9 | (-) 54 | 0.040108 | | 1 2 2 1 | 1 2 1 2 | 7 5 | (-) 279 | -0.048340 | | 1 1 2 2 | 5 1 1 1 | 11 7 | (-) 315 | -0.051338 | | 4 1 3 2 | 1 1 1 1 | 15 7 | (-) 365 | 0.051338 | | 1 3 3 1 | 1 2 1 2 | 8 5 | (-) 406 | -0.048340 | | 1 4 3 2 | 1 1 1 1 | 8 7 | (-) 408 | -0.051338 | | 1 1 3 3 | 5 1 1 1 | 12 8 | (-) 447 | 0.051338 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9406 Printed all single excitations greater than 0.196087 Printed all double excitations greater than 0.039368 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.2120 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0299 % Double Excitation Contribution (+/-): 0.1264 % / 0.8437 % ||T1||/||T2|| : 10.1033 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 2 | 10 | | 0.974003 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 2 2 1 | 9 2 | (-) 38 | 0.023486 | | 1 1 1 1 | 2 1 2 2 | 10 9 | (-) 54 | 0.050403 | | 1 1 1 1 | 4 1 2 2 | 12 9 | (-) 75 | -0.022446 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9758 Printed all single excitations greater than 0.199027 Printed all double excitations greater than 0.019699 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 465 Converging for 3 roots. Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 2 MULTIPLICITY 1 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1801532752 4.9022199872 2 0.6321895822 17.2027536135 3 0.6692481278 18.2111679368 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -460.032368471071948 @@ 2 2 -459.580332164083586 @@ 2 3 -459.543273618456112 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.9022 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.9468 % Double Excitation Contribution : 9.0532 % ||T1||/||T2|| : 3.1695 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 7 | | 0.945809 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 2 2 2 | 6 10 | 141 | -0.237562 | | 1 1 2 1 | 7 1 1 2 | 13 9 | 133 | -0.064725 | | 1 1 2 1 | 1 2 1 2 | 7 10 | 142 | -0.065872 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9796 Printed all single excitations greater than 0.190732 Printed all double excitations greater than 0.060177 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.2028 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 25.3232 % Double Excitation Contribution : 74.6768 % ||T1||/||T2|| : 0.5823 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 7 | | 0.251087 | | 1 2 | 2 1 | 8 | | -0.419484 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 2 2 2 | 6 10 | 141 | 0.797884 | | 1 1 2 1 | 7 3 1 2 | 13 11 | 163 | 0.212222 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9595 Printed all single excitations greater than 0.100644 Printed all double excitations greater than 0.172831 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 18.2112 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 63.3649 % Double Excitation Contribution : 36.6351 % ||T1||/||T2|| : 1.3152 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 2 1 | 8 | | 0.783103 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 2 2 2 | 6 10 | 141 | 0.555310 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9600 Printed all single excitations greater than 0.159204 Printed all double excitations greater than 0.121054 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 915 Converging for 3 roots. Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 2 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1627344798 4.4282304546 2 0.5863810278 15.9562394403 3 0.6527404577 17.7619713846 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -460.049787266414342 @@ 2 2 -459.626140718456668 @@ 2 3 -459.559781288508304 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.4282 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0860 % Double Excitation Contribution (+/-): 0.1197 % / 1.7943 % ||T1||/||T2|| : 7.1588 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 7 | | 0.979674 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 2 2 2 | 6 10 | (-) 141 | 0.102697 | | 1 1 2 1 | 1 2 1 2 | 7 10 | (-) 142 | 0.033095 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9856 Printed all single excitations greater than 0.198077 Printed all double excitations greater than 0.027669 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.9562 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 26.8041 % Double Excitation Contribution (+/-): 1.7701 % / 71.4259 % ||T1||/||T2|| : 0.6051 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 7 | | 0.353698 | | 1 2 | 2 1 | 8 | | -0.287749 | | 1 2 | 6 1 | 12 | | -0.213532 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 2 2 2 | 6 10 | (-) 141 | -0.798903 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9443 Printed all single excitations greater than 0.103545 Printed all double excitations greater than 0.171109 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.7620 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.0214 % Double Excitation Contribution (+/-): 0.1884 % / 3.7902 % ||T1||/||T2|| : 4.9127 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 2 1 | 8 | | 0.959472 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 2 2 2 | 6 10 | (-) 141 | -0.146198 | | 1 1 2 1 | 7 3 1 2 | 13 11 | (-) 163 | 0.079670 | | 1 1 2 1 | 8 3 1 2 | 14 11 | (-) 164 | 0.044052 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9748 Printed all single excitations greater than 0.195981 Printed all double excitations greater than 0.039893 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 465 Converging for 3 roots. Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 3 MULTIPLICITY 1 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1801532752 4.9022199872 2 0.6321895822 17.2027536135 3 0.6692481278 18.2111679368 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -460.032368471071948 @@ 3 2 -459.580332164083586 @@ 3 3 -459.543273618456112 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.9022 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.9468 % Double Excitation Contribution : 9.0532 % ||T1||/||T2|| : 3.1695 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 8 | | 0.945809 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 3 2 2 | 5 11 | 155 | -0.064725 | | 1 1 3 1 | 6 3 1 2 | 13 11 | 163 | -0.237562 | | 1 1 3 1 | 7 3 1 2 | 14 11 | 164 | -0.065872 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9796 Printed all single excitations greater than 0.190732 Printed all double excitations greater than 0.060177 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.2028 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 25.3232 % Double Excitation Contribution : 74.6768 % ||T1||/||T2|| : 0.5823 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 8 | | 0.251087 | | 1 3 | 2 1 | 9 | | -0.419484 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 5 2 2 | 5 13 | 185 | 0.212222 | | 1 1 3 1 | 6 3 1 2 | 13 11 | 163 | 0.797884 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9595 Printed all single excitations greater than 0.100644 Printed all double excitations greater than 0.172831 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 18.2112 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 63.3649 % Double Excitation Contribution : 36.6351 % ||T1||/||T2|| : 1.3152 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 2 1 | 9 | | 0.783103 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 6 3 1 2 | 13 11 | 163 | 0.555310 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9600 Printed all single excitations greater than 0.159204 Printed all double excitations greater than 0.121054 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 915 Converging for 3 roots. Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 3 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1627344798 4.4282304546 2 0.5863810278 15.9562394403 3 0.6527404577 17.7619713846 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -460.049787266414342 @@ 3 2 -459.626140718456668 @@ 3 3 -459.559781288508304 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.4282 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0860 % Double Excitation Contribution (+/-): 0.1197 % / 1.7943 % ||T1||/||T2|| : 7.1588 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 8 | | 0.979674 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 6 3 1 2 | 13 11 | (-) 163 | 0.102697 | | 1 1 3 1 | 7 3 1 2 | 14 11 | (-) 164 | 0.033095 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9856 Printed all single excitations greater than 0.198077 Printed all double excitations greater than 0.027669 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.9562 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 26.8041 % Double Excitation Contribution (+/-): 1.7701 % / 71.4259 % ||T1||/||T2|| : 0.6051 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 8 | | 0.353698 | | 1 3 | 2 1 | 9 | | -0.287749 | | 1 3 | 6 1 | 13 | | -0.213532 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 6 3 1 2 | 13 11 | (-) 163 | -0.798903 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9443 Printed all single excitations greater than 0.103545 Printed all double excitations greater than 0.171109 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.7620 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.0214 % Double Excitation Contribution (+/-): 0.1884 % / 3.7902 % ||T1||/||T2|| : 4.9127 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 2 1 | 9 | | 0.959472 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 5 2 2 | 5 13 | (-) 185 | 0.079670 | | 3 1 1 1 | 3 5 2 2 | 6 13 | (-) 186 | 0.044052 | | 1 1 3 1 | 6 3 1 2 | 13 11 | (-) 163 | -0.146198 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9748 Printed all single excitations greater than 0.195981 Printed all double excitations greater than 0.039893 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 409 Converging for 3 roots. Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 4 MULTIPLICITY 1 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.6570846872 17.8801838828 2 0.8415804419 22.9005687480 3 0.8450054963 22.9937692198 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -459.555437059000383 @@ 4 2 -459.370941304341386 @@ 4 3 -459.367516249919220 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 17.8802 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.4732 % Double Excitation Contribution : 99.5268 % ||T1||/||T2|| : 0.0690 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 6 | | -0.038850 | | 2 3 | 2 1 | 7 | | -0.029197 | | 3 2 | 1 1 | 3 | | -0.038850 | | 3 2 | 2 1 | 4 | | -0.029197 | +-----------------------------------------------------------------------------+ | 4 1 2 2 | 1 2 1 1 | 7 8 | 112 | 0.951952 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9544 Printed all single excitations greater than 0.013758 Printed all double excitations greater than 0.199526 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 22.9006 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.7449 % Double Excitation Contribution : 3.2551 % ||T1||/||T2|| : 5.4517 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 6 | | -0.695472 | | 3 2 | 1 1 | 3 | | 0.695472 | +-----------------------------------------------------------------------------+ | 1 2 3 1 | 4 1 1 1 | 11 1 | 11 | -0.039551 | | 1 2 3 1 | 8 1 1 1 | 15 1 | 15 | 0.039551 | | 3 1 1 2 | 1 1 1 1 | 1 7 | 91 | -0.039551 | | 3 1 1 2 | 1 6 1 1 | 1 12 | 166 | -0.039551 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9867 Printed all single excitations greater than 0.196718 Printed all double excitations greater than 0.036084 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 22.9938 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.7811 % Double Excitation Contribution : 3.2189 % ||T1||/||T2|| : 5.4833 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 6 | | 0.695397 | | 3 2 | 1 1 | 3 | | 0.695397 | +-----------------------------------------------------------------------------+ | 1 2 3 1 | 4 1 1 1 | 11 1 | 11 | -0.037878 | | 3 1 1 2 | 1 6 1 1 | 1 12 | 166 | 0.037878 | | 4 1 2 2 | 1 2 1 1 | 7 8 | 112 | 0.044197 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9859 Printed all single excitations greater than 0.196755 Printed all double excitations greater than 0.035883 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 810 Converging for 3 roots. Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 4 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.6015498262 16.3690034413 2 0.8062956895 21.9404217936 3 0.8443642192 22.9763191822 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -459.610971920067584 @@ 4 2 -459.406226056745197 @@ 4 3 -459.368157527020628 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.3690 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.2810 % Double Excitation Contribution (+/-): 0.2682 % / 98.4508 % ||T1||/||T2|| : 0.1139 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 6 | | -0.063574 | | 2 3 | 2 1 | 7 | | -0.048576 | | 3 2 | 1 1 | 3 | | 0.063574 | | 3 2 | 2 1 | 4 | | 0.048576 | +-----------------------------------------------------------------------------+ | 4 1 2 2 | 1 2 1 1 | 7 8 | (-) 112 | -0.946466 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9532 Printed all single excitations greater than 0.022637 Printed all double excitations greater than 0.198715 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 21.9404 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2705 % Double Excitation Contribution (+/-): 0.1000 % / 0.6295 % ||T1||/||T2|| : 11.6655 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 6 | | 0.703295 | | 3 2 | 1 1 | 3 | | 0.703295 | +-----------------------------------------------------------------------------+ | 1 2 3 1 | 8 1 1 1 | 15 1 | (-) 15 | -0.018985 | | 3 1 1 2 | 1 1 1 1 | 1 7 | (-) 91 | 0.018985 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9950 Printed all single excitations greater than 0.199269 Printed all double excitations greater than 0.017082 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 22.9763 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0283 % Double Excitation Contribution (+/-): 0.1278 % / 0.8439 % ||T1||/||T2|| : 10.0949 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 6 | | 0.703483 | | 3 2 | 1 1 | 3 | | -0.703483 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.013950 | | 3 2 1 1 | 1 1 2 1 | 4 1 | (-) 4 | -0.005483 | | 3 2 1 1 | 2 1 2 1 | 5 1 | (-) 5 | 0.013011 | | 3 2 1 1 | 1 2 2 1 | 4 2 | (-) 19 | 0.007281 | | 3 2 1 1 | 1 1 1 2 | 1 4 | (-) 46 | -0.005483 | | 3 2 1 1 | 2 1 1 2 | 2 4 | (+) 47 | 0.006173 | | 3 2 1 1 | 2 1 1 2 | 2 4 | (-) 47 | 0.007281 | | 3 2 1 1 | 2 1 2 2 | 5 4 | (-) 50 | -0.004142 | | 3 2 1 1 | 1 2 1 2 | 1 5 | (+) 61 | 0.006173 | | 3 2 1 1 | 1 2 1 2 | 1 5 | (-) 61 | 0.013011 | | 3 2 1 1 | 1 2 2 2 | 4 5 | (-) 64 | -0.004142 | | 4 2 2 1 | 1 1 1 1 | 7 1 | (-) 7 | -0.009485 | | 4 2 2 1 | 1 2 1 1 | 7 2 | (-) 22 | -0.004515 | | 4 2 2 1 | 1 1 1 2 | 7 4 | (-) 52 | -0.012934 | | 4 2 2 1 | 1 2 1 2 | 7 5 | (-) 67 | -0.007094 | | 1 2 3 1 | 1 1 1 1 | 8 1 | (-) 8 | -0.007623 | | 1 2 3 1 | 2 1 1 1 | 9 1 | (-) 9 | 0.005147 | | 1 2 3 1 | 4 1 1 1 | 11 1 | (-) 11 | -0.011759 | | 1 2 3 1 | 5 1 1 1 | 12 1 | (-) 12 | 0.009128 | | 1 2 3 1 | 8 1 1 1 | 15 1 | (+) 15 | -0.006076 | | 1 2 3 1 | 8 1 1 1 | 15 1 | (-) 15 | 0.011759 | | 1 2 3 1 | 2 2 1 1 | 9 2 | (-) 24 | -0.004261 | | 1 2 3 1 | 2 1 1 2 | 9 4 | (-) 54 | -0.005135 | | 1 2 3 1 | 2 2 1 2 | 9 5 | (-) 69 | 0.009412 | | 1 2 3 1 | 3 2 1 2 | 10 5 | (-) 70 | 0.006552 | | 3 1 1 2 | 1 1 1 1 | 1 7 | (+) 91 | 0.006076 | | 3 1 1 2 | 1 1 1 1 | 1 7 | (-) 91 | 0.011759 | | 3 1 1 2 | 1 2 1 1 | 1 8 | (-) 106 | -0.009485 | | 3 1 1 2 | 2 2 1 1 | 2 8 | (-) 107 | -0.004515 | | 3 1 1 2 | 1 2 2 1 | 4 8 | (-) 109 | -0.012934 | | 3 1 1 2 | 2 2 2 1 | 5 8 | (-) 110 | -0.007094 | | 3 1 1 2 | 1 3 1 1 | 1 9 | (-) 121 | -0.007623 | | 3 1 1 2 | 1 4 1 1 | 1 10 | (-) 136 | 0.005147 | | 3 1 1 2 | 2 4 1 1 | 2 10 | (-) 137 | -0.004261 | | 3 1 1 2 | 1 4 2 1 | 4 10 | (-) 139 | -0.005135 | | 3 1 1 2 | 2 4 2 1 | 5 10 | (-) 140 | 0.009412 | | 3 1 1 2 | 2 5 2 1 | 5 11 | (-) 155 | 0.006552 | | 3 1 1 2 | 1 6 1 1 | 1 12 | (-) 166 | 0.011759 | | 3 1 1 2 | 1 7 1 1 | 1 13 | (-) 181 | 0.009128 | | 4 1 2 2 | 1 1 1 1 | 7 7 | (-) 97 | -0.004948 | | 4 1 2 2 | 1 2 1 1 | 7 8 | (-) 112 | -0.018887 | | 4 1 2 2 | 1 3 1 1 | 7 9 | (+) 127 | 0.010250 | | 4 1 2 2 | 1 4 1 1 | 7 10 | (-) 142 | 0.009083 | | 4 1 2 2 | 1 5 1 1 | 7 11 | (+) 157 | 0.015726 | | 4 1 2 2 | 1 5 1 1 | 7 11 | (-) 157 | -0.005284 | | 4 1 2 2 | 1 6 1 1 | 7 12 | (-) 172 | -0.004948 | | 4 1 2 2 | 1 7 1 1 | 7 13 | (-) 187 | -0.005409 | | 1 1 3 2 | 2 1 1 1 | 9 7 | (-) 99 | 0.009065 | | 1 1 3 2 | 3 1 1 1 | 10 7 | (-) 100 | 0.006722 | | 1 1 3 2 | 4 1 1 1 | 11 7 | (-) 101 | 0.006493 | | 1 1 3 2 | 8 1 1 1 | 15 7 | (-) 105 | -0.016985 | | 1 1 3 2 | 2 2 1 1 | 9 8 | (-) 114 | 0.009083 | | 1 1 3 2 | 3 2 1 1 | 10 8 | (-) 115 | -0.005284 | | 1 1 3 2 | 4 2 1 1 | 11 8 | (-) 116 | 0.004948 | | 1 1 3 2 | 5 2 1 1 | 12 8 | (-) 117 | -0.005409 | | 1 1 3 2 | 8 2 1 1 | 15 8 | (-) 120 | -0.004948 | | 1 1 3 2 | 2 3 1 1 | 9 9 | (-) 129 | -0.004667 | | 1 1 3 2 | 3 3 1 1 | 10 9 | (-) 130 | -0.009107 | | 1 1 3 2 | 5 3 1 1 | 12 9 | (-) 132 | -0.004905 | | 1 1 3 2 | 1 4 1 1 | 8 10 | (+) 143 | 0.004374 | | 1 1 3 2 | 1 4 1 1 | 8 10 | (-) 143 | -0.004667 | | 1 1 3 2 | 3 4 1 1 | 10 10 | (-) 145 | -0.009629 | | 1 1 3 2 | 4 4 1 1 | 11 10 | (-) 146 | -0.009065 | | 1 1 3 2 | 5 4 1 1 | 12 10 | (-) 147 | 0.004026 | | 1 1 3 2 | 8 4 1 1 | 15 10 | (-) 150 | 0.009065 | | 1 1 3 2 | 1 5 1 1 | 8 11 | (+) 158 | 0.004623 | | 1 1 3 2 | 1 5 1 1 | 8 11 | (-) 158 | -0.009107 | | 1 1 3 2 | 2 5 1 1 | 9 11 | (+) 159 | -0.005372 | | 1 1 3 2 | 2 5 1 1 | 9 11 | (-) 159 | -0.009629 | | 1 1 3 2 | 3 5 1 1 | 10 11 | (-) 160 | -0.008651 | | 1 1 3 2 | 4 5 1 1 | 11 11 | (-) 161 | -0.006722 | | 1 1 3 2 | 8 5 1 1 | 15 11 | (-) 165 | 0.006722 | | 1 1 3 2 | 2 6 1 1 | 9 12 | (-) 174 | 0.009065 | | 1 1 3 2 | 3 6 1 1 | 10 12 | (-) 175 | 0.006722 | | 1 1 3 2 | 4 6 1 1 | 11 12 | (-) 176 | 0.016985 | | 1 1 3 2 | 8 6 1 1 | 15 12 | (-) 180 | -0.006493 | | 1 1 3 2 | 1 7 1 1 | 8 13 | (+) 188 | 0.005292 | | 1 1 3 2 | 1 7 1 1 | 8 13 | (-) 188 | -0.004905 | | 1 1 3 2 | 2 7 1 1 | 9 13 | (+) 189 | 0.005813 | | 1 1 3 2 | 2 7 1 1 | 9 13 | (-) 189 | 0.004026 | | 1 1 3 2 | 3 7 1 1 | 10 13 | (+) 190 | 0.006981 | | 1 1 3 2 | 5 7 1 1 | 12 13 | (-) 192 | 0.006544 | | 4 1 1 1 | 1 3 1 1 | 1 3 | (-) 242 | 0.015399 | | 4 1 1 1 | 1 6 2 1 | 2 6 | (-) 267 | 0.004715 | | 4 1 1 1 | 1 7 1 1 | 1 7 | (+) 274 | -0.006076 | | 4 1 1 1 | 1 7 1 1 | 1 7 | (-) 274 | -0.015399 | | 4 1 1 1 | 1 8 1 1 | 1 8 | (-) 282 | 0.004715 | | 4 1 1 1 | 1 5 1 2 | 1 13 | (-) 322 | -0.007177 | | 4 1 1 1 | 1 5 2 2 | 2 13 | (-) 323 | -0.004132 | | 4 1 1 1 | 1 7 2 2 | 2 15 | (+) 339 | 0.005723 | | 4 1 1 1 | 1 8 1 2 | 1 16 | (+) 346 | -0.004185 | | 4 1 1 1 | 1 8 1 2 | 1 16 | (-) 346 | 0.004920 | | 3 1 2 1 | 2 3 1 1 | 4 3 | (-) 245 | -0.015399 | | 3 1 2 1 | 3 6 1 1 | 5 6 | (-) 270 | -0.007447 | | 3 1 2 1 | 3 7 1 1 | 5 7 | (-) 278 | -0.015109 | | 3 1 2 1 | 3 8 1 1 | 5 8 | (-) 286 | 0.016518 | | 3 1 2 1 | 1 1 1 2 | 3 9 | (-) 292 | 0.005245 | | 3 1 2 1 | 3 1 1 2 | 5 9 | (-) 294 | 0.004086 | | 3 1 2 1 | 3 2 1 2 | 5 10 | (+) 302 | -0.005758 | | 3 1 2 1 | 3 6 1 2 | 5 14 | (-) 334 | -0.004135 | | 3 1 2 1 | 1 7 1 2 | 3 15 | (+) 340 | -0.006076 | | 3 1 2 1 | 1 7 1 2 | 3 15 | (-) 340 | -0.015399 | | 3 1 2 1 | 1 8 1 2 | 3 16 | (-) 348 | 0.004715 | | 2 1 3 1 | 2 5 1 1 | 7 5 | (-) 264 | -0.004715 | | 2 1 3 1 | 1 6 1 1 | 6 6 | (+) 271 | -0.004034 | | 2 1 3 1 | 3 6 1 1 | 8 6 | (+) 273 | -0.005723 | | 2 1 3 1 | 2 7 1 1 | 7 7 | (+) 280 | 0.004185 | | 2 1 3 1 | 2 7 1 1 | 7 7 | (-) 280 | -0.004920 | | 2 1 3 1 | 3 2 1 2 | 8 10 | (+) 305 | -0.004862 | | 2 1 3 1 | 2 3 1 2 | 7 11 | (-) 312 | -0.007728 | | 2 1 3 1 | 2 6 1 2 | 7 14 | (-) 336 | 0.007447 | | 2 1 3 1 | 3 6 1 2 | 8 14 | (+) 337 | 0.004034 | | 2 1 3 1 | 2 7 1 2 | 7 15 | (-) 344 | 0.015109 | | 4 2 1 2 | 1 1 2 1 | 2 17 | (-) 355 | -0.016518 | | 4 2 1 2 | 1 3 2 1 | 2 19 | (+) 371 | 0.004862 | | 3 2 2 2 | 3 1 1 1 | 5 17 | (-) 358 | -0.005245 | | 2 2 3 2 | 2 1 1 1 | 7 17 | (-) 360 | -0.004086 | | 2 2 3 2 | 2 2 1 1 | 7 18 | (+) 368 | 0.005758 | | 2 2 3 2 | 1 3 1 1 | 6 19 | (-) 375 | 0.007728 | | 3 3 2 3 | 1 2 1 1 | 3 21 | (-) 388 | 0.007177 | | 3 3 2 3 | 2 2 1 1 | 4 21 | (-) 389 | 0.004132 | | 3 3 2 3 | 2 3 1 1 | 4 22 | (-) 397 | 0.004135 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9992 Printed all single excitations greater than 0.199026 Printed all double excitations greater than 0.003943 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 22 Number of t2 amplitudes : 529 Total number of amplitudes in ccsd : 551 Iter. 1: Coupled cluster RSTAR energy : -460.2125217462357796 Iter. 1: Coupled cluster CC3 energy : -460.2152653010816152 Iter. 2: Coupled cluster CC3 energy : -460.2155451125151444 Iter. 3: Coupled cluster CC3 energy : -460.2156998143649389 Iter. 4: Coupled cluster CC3 energy : -460.2157101839907227 Iter. 5: Coupled cluster CC3 energy : -460.2157081627881325 Iter. 6: Coupled cluster CC3 energy : -460.2157072307992394 Iter. 7: Coupled cluster CC3 energy : -460.2157070108036123 Iter. 8: Coupled cluster CC3 energy : -460.2157070167183406 CC3 energy converged to within 0.10D-07 is -460.215707016718 Final 2-norm of the CC vector function: 1.18152613D-06 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -460.0414809343 Total RSTAR energy: -460.2125217462 Total CC3 energy: -460.2157070167 +--------------------------------------------+ ! Calculating singlet intermediates for CCLR ! +--------------------------------------------+ E-intermediates calculated Fock-intermediate calculated Gamma-intermediate calculated BF-intermediate calculated C-intermediate calculated D-intermediate calculated +--------------------------------------------+ ! Calculating triplet intermediates for CCLR ! +--------------------------------------------+ Triplet D and CD intermediate calculated ******************************************************************* * * *---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------* * * *---------- CALCULATION OF EXCITATION ENERGIES >---------* * * ******************************************************************* +--------------------------+ ! CC3 Excitation Energies ! +--------------------------+ -------------------------- Symmetry class Nr.: 1 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 551 Converging for 3 roots. Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 1 MULTIPLICITY 1 CC3 excitation energies with Omega= 0.709420 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3764041705 10.2424785025 2 0.5652892680 15.3823034610 3 0.6601519671 17.9636488128 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -459.839302846187479 @@ 1 2 -459.650417748731229 @@ 1 3 -459.555555049652469 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.2425 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.4188 % Double Excitation Contribution : 5.5812 % ||T1||/||T2|| : 4.1131 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 9 | | 0.958808 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 1 | 9 1 | 37 | 0.057161 | | 1 1 1 1 | 1 1 2 2 | 9 9 | 45 | -0.155141 | | 1 1 1 1 | 3 1 2 2 | 11 9 | 64 | -0.048804 | | 1 1 1 1 | 6 1 2 2 | 14 9 | 100 | -0.047335 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9753 Printed all single excitations greater than 0.194339 Printed all double excitations greater than 0.047249 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.3823 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 33.7381 % Double Excitation Contribution : 66.2619 % ||T1||/||T2|| : 0.7136 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 1 | 1 | | 0.539592 | | 1 1 | 1 2 | 9 | | 0.137107 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 2 | 9 9 | 45 | 0.375328 | | 1 1 2 2 | 1 1 1 1 | 7 7 | 281 | -0.431866 | | 1 1 3 3 | 1 1 1 1 | 8 8 | 409 | -0.431866 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9077 Printed all single excitations greater than 0.116169 Printed all double excitations greater than 0.162803 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.9636 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 27.0788 % Double Excitation Contribution : 72.9212 % ||T1||/||T2|| : 0.6094 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 1 | 1 | | 0.430574 | | 1 1 | 1 2 | 9 | | 0.211421 | | 1 1 | 2 2 | 10 | | -0.109762 | | 1 1 | 6 2 | 14 | | -0.133436 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 2 | 9 9 | 45 | 0.508689 | | 1 1 1 1 | 2 1 2 2 | 10 9 | 54 | 0.212812 | | 1 1 2 2 | 1 1 1 1 | 7 7 | 281 | 0.401785 | | 1 1 3 3 | 1 1 1 1 | 8 8 | 409 | 0.401785 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9417 Printed all single excitations greater than 0.104075 Printed all double excitations greater than 0.170788 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= 0.660152 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.376543 10.246257 2 0.566603 15.418065 3 0.661205 17.992305 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= 0.661205 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.376540 10.246186 2 0.566582 15.417475 3 0.661186 17.991786 Converged root to diff. 0.000019 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 3 -459.554521017649847 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.2462 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.4353 % Double Excitation Contribution : 5.5647 % ||T1||/||T2|| : 4.1195 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 9 | | 0.958889 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 1 | 9 1 | 37 | 0.056982 | | 1 1 1 1 | 1 1 2 2 | 9 9 | 45 | -0.154763 | | 1 1 1 1 | 3 1 2 2 | 11 9 | 64 | -0.048780 | | 1 1 1 1 | 6 1 2 2 | 14 9 | 100 | -0.047370 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9753 Printed all single excitations greater than 0.194356 Printed all double excitations greater than 0.047179 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.4175 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 34.2846 % Double Excitation Contribution : 65.7154 % ||T1||/||T2|| : 0.7223 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 1 | 1 | | 0.544210 | | 1 1 | 1 2 | 9 | | 0.137477 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 2 | 9 9 | 45 | 0.375865 | | 1 1 2 2 | 1 1 1 1 | 7 7 | 281 | -0.428037 | | 1 1 3 3 | 1 1 1 1 | 8 8 | 409 | -0.428037 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9071 Printed all single excitations greater than 0.117106 Printed all double excitations greater than 0.162130 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.9918 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 26.7631 % Double Excitation Contribution : 73.2369 % ||T1||/||T2|| : 0.6045 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 1 | 1 | | 0.427607 | | 1 1 | 1 2 | 9 | | 0.210117 | | 1 1 | 2 2 | 10 | | -0.110268 | | 1 1 | 6 2 | 14 | | -0.133237 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 2 | 9 9 | 45 | 0.506789 | | 1 1 1 1 | 2 1 2 2 | 10 9 | 54 | 0.212242 | | 1 1 2 2 | 1 1 1 1 | 7 7 | 281 | 0.404780 | | 1 1 3 3 | 1 1 1 1 | 8 8 | 409 | 0.404780 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9415 Printed all single excitations greater than 0.103466 Printed all double excitations greater than 0.171157 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= 0.566582 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.376787 10.252885 2 0.568901 15.480593 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= 0.568901 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.376781 10.252744 2 0.568863 15.479540 Converged root to diff. 0.000039 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -459.646844360986051 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.2527 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.4625 % Double Excitation Contribution : 5.5375 % ||T1||/||T2|| : 4.1302 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 9 | | 0.959017 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 1 | 9 1 | 37 | 0.056616 | | 1 1 1 1 | 1 1 2 2 | 9 9 | 45 | -0.154185 | | 1 1 1 1 | 3 1 2 2 | 11 9 | 64 | -0.048717 | | 1 1 1 1 | 6 1 2 2 | 14 9 | 100 | -0.047438 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9754 Printed all single excitations greater than 0.194384 Printed all double excitations greater than 0.047064 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.4795 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 35.2770 % Double Excitation Contribution : 64.7230 % ||T1||/||T2|| : 0.7383 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 1 | 1 | | 0.552517 | | 1 1 | 1 2 | 9 | | 0.138128 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 2 | 9 9 | 45 | 0.376833 | | 1 1 2 2 | 1 1 1 1 | 7 7 | 281 | -0.421048 | | 1 1 3 3 | 1 1 1 1 | 8 8 | 409 | -0.421048 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9060 Printed all single excitations greater than 0.118789 Printed all double excitations greater than 0.160901 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.376781 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.377241 10.265245 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.377241 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.377240 10.265221 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 -459.838467059972459 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.2652 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.5183 % Double Excitation Contribution : 5.4817 % ||T1||/||T2|| : 4.1524 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 9 | | 0.959281 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 1 | 9 1 | 37 | 0.056083 | | 1 1 1 1 | 1 1 2 2 | 9 9 | 45 | -0.152843 | | 1 1 1 1 | 3 1 2 2 | 11 9 | 64 | -0.048602 | | 1 1 1 1 | 6 1 2 2 | 14 9 | 100 | -0.047569 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9754 Printed all single excitations greater than 0.194441 Printed all double excitations greater than 0.046826 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 1080 Converging for 3 roots. Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 1 MULTIPLICITY 3 CC3 excitation energies with Omega= 0.706030 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2074067794 5.6438255618 2 0.6153796000 16.7453307298 3 0.7046520010 19.1745563343 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -460.008300237325898 @@ 1 2 -459.600327416747405 @@ 1 3 -459.511055015688726 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.6438 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4583 % Double Excitation Contribution (+/-): 0.0990 % / 0.4427 % ||T1||/||T2|| : 13.5497 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 9 | | 0.976635 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 1 | 9 1 | (-) 37 | 0.021615 | | 1 1 1 1 | 2 1 2 1 | 10 1 | (-) 46 | 0.020924 | | 1 1 1 1 | 6 1 2 2 | 14 9 | (-) 100 | 0.016211 | | 2 1 2 1 | 2 1 1 1 | 18 1 | (-) 154 | 0.019319 | | 3 1 3 1 | 2 1 1 1 | 21 1 | (-) 211 | 0.019319 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9776 Printed all single excitations greater than 0.199458 Printed all double excitations greater than 0.014720 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.7453 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.3126 % Double Excitation Contribution (+/-): 0.1224 % / 4.5650 % ||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 1 | 1 | | 0.924225 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 1 | 9 1 | (-) 37 | -0.103390 | | 1 1 1 1 | 2 1 2 2 | 10 9 | (-) 54 | 0.044664 | | 1 2 2 1 | 1 2 1 2 | 7 5 | (-) 279 | -0.049963 | | 1 1 2 2 | 5 1 1 1 | 11 7 | (-) 315 | -0.056501 | | 4 1 3 2 | 1 1 1 1 | 15 7 | (-) 365 | 0.056501 | | 1 3 3 1 | 1 2 1 2 | 8 5 | (-) 406 | -0.049963 | | 1 4 3 2 | 1 1 1 1 | 8 7 | (-) 408 | -0.056501 | | 1 1 3 3 | 5 1 1 1 | 12 8 | (-) 447 | 0.056501 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9406 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 : 19.1746 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8958 % Double Excitation Contribution (+/-): 0.1409 % / 0.9633 % ||T1||/||T2|| : 9.4639 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 2 | 10 | | 0.973052 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 2 2 1 | 9 2 | (-) 38 | 0.026159 | | 1 1 1 1 | 2 1 2 2 | 10 9 | (-) 54 | 0.056394 | | 1 1 1 1 | 4 1 2 2 | 12 9 | (-) 75 | -0.023188 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9753 Printed all single excitations greater than 0.198893 Printed all double excitations greater than 0.021016 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= 0.704652 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.207407 5.643835 2 0.615379 16.745317 3 0.704653 19.174575 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 -459.511054340997759 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.6438 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4583 % Double Excitation Contribution (+/-): 0.0990 % / 0.4427 % ||T1||/||T2|| : 13.5497 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 9 | | 0.976635 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 1 | 9 1 | (-) 37 | 0.021615 | | 1 1 1 1 | 2 1 2 1 | 10 1 | (-) 46 | 0.020924 | | 1 1 1 1 | 6 1 2 2 | 14 9 | (-) 100 | 0.016211 | | 2 1 2 1 | 2 1 1 1 | 18 1 | (-) 154 | 0.019319 | | 3 1 3 1 | 2 1 1 1 | 21 1 | (-) 211 | 0.019319 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9776 Printed all single excitations greater than 0.199458 Printed all double excitations greater than 0.014720 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.7453 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.3126 % Double Excitation Contribution (+/-): 0.1224 % / 4.5650 % ||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 1 | 1 | | 0.924226 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 1 | 9 1 | (-) 37 | -0.103390 | | 1 1 1 1 | 2 1 2 2 | 10 9 | (-) 54 | 0.044664 | | 1 2 2 1 | 1 2 1 2 | 7 5 | (-) 279 | -0.049963 | | 1 1 2 2 | 5 1 1 1 | 11 7 | (-) 315 | -0.056501 | | 4 1 3 2 | 1 1 1 1 | 15 7 | (-) 365 | 0.056501 | | 1 3 3 1 | 1 2 1 2 | 8 5 | (-) 406 | -0.049963 | | 1 4 3 2 | 1 1 1 1 | 8 7 | (-) 408 | -0.056501 | | 1 1 3 3 | 5 1 1 1 | 12 8 | (-) 447 | 0.056501 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9406 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 : 19.1746 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8958 % Double Excitation Contribution (+/-): 0.1409 % / 0.9632 % ||T1||/||T2|| : 9.4639 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 2 | 10 | | 0.973052 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 2 2 1 | 9 2 | (-) 38 | 0.026159 | | 1 1 1 1 | 2 1 2 2 | 10 9 | (-) 54 | 0.056393 | | 1 1 1 1 | 4 1 2 2 | 12 9 | (-) 75 | -0.023188 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9753 Printed all single excitations greater than 0.198893 Printed all double excitations greater than 0.021016 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= 0.615379 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.207454 5.645102 2 0.615645 16.752542 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= 0.615645 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.207454 5.645100 2 0.615645 16.752545 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 -459.600062303021787 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.6451 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4595 % Double Excitation Contribution (+/-): 0.0989 % / 0.4416 % ||T1||/||T2|| : 13.5653 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 9 | | 0.976634 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 1 | 9 1 | (-) 37 | 0.021533 | | 1 1 1 1 | 2 1 2 1 | 10 1 | (-) 46 | 0.020886 | | 1 1 1 1 | 6 1 2 2 | 14 9 | (-) 100 | 0.016198 | | 2 1 2 1 | 2 1 1 1 | 18 1 | (-) 154 | 0.019302 | | 3 1 3 1 | 2 1 1 1 | 21 1 | (-) 211 | 0.019302 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9776 Printed all single excitations greater than 0.199459 Printed all double excitations greater than 0.014704 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.7525 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.3476 % Double Excitation Contribution (+/-): 0.1217 % / 4.5307 % ||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 1 | 1 | | 0.924373 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 1 | 9 1 | (-) 37 | -0.102703 | | 1 1 1 1 | 2 1 2 2 | 10 9 | (-) 54 | 0.044472 | | 1 2 2 1 | 1 2 1 2 | 7 5 | (-) 279 | -0.049924 | | 1 1 2 2 | 5 1 1 1 | 11 7 | (-) 315 | -0.056311 | | 4 1 3 2 | 1 1 1 1 | 15 7 | (-) 365 | 0.056311 | | 1 3 3 1 | 1 2 1 2 | 8 5 | (-) 406 | -0.049924 | | 1 4 3 2 | 1 1 1 1 | 8 7 | (-) 408 | -0.056311 | | 1 1 3 3 | 5 1 1 1 | 12 8 | (-) 447 | 0.056311 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9406 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= 0.207454 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.207646 5.650340 Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.207646 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.207646 5.650339 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 -460.008060864554636 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.6503 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4644 % Double Excitation Contribution (+/-): 0.0983 % / 0.4372 % ||T1||/||T2|| : 13.6279 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 9 | | 0.976619 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 1 | 9 1 | (-) 37 | 0.021218 | | 1 1 1 1 | 2 1 2 1 | 10 1 | (-) 46 | 0.020739 | | 1 1 1 1 | 6 1 2 2 | 14 9 | (-) 100 | 0.016143 | | 2 1 2 1 | 2 1 1 1 | 18 1 | (-) 154 | 0.019234 | | 3 1 3 1 | 2 1 1 1 | 21 1 | (-) 211 | 0.019234 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9776 Printed all single excitations greater than 0.199464 Printed all double excitations greater than 0.014636 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 465 Converging for 3 roots. Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 2 MULTIPLICITY 1 CC3 excitation energies with Omega= 0.669248 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1741852242 4.7398210601 2 0.5850494475 15.9200052983 3 0.6570783067 17.8800102592 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -460.041521792493029 @@ 2 2 -459.630657569199627 @@ 2 3 -459.558628710035521 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.7398 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 88.7857 % Double Excitation Contribution : 11.2143 % ||T1||/||T2|| : 2.8138 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 7 | | 0.934025 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 2 2 2 | 6 10 | 141 | -0.274229 | | 1 1 2 1 | 7 1 1 2 | 13 9 | 133 | -0.068365 | | 1 1 2 1 | 1 2 1 2 | 7 10 | 142 | -0.071189 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9784 Printed all single excitations greater than 0.188452 Printed all double excitations greater than 0.066975 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.9200 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 11.3589 % Double Excitation Contribution : 88.6411 % ||T1||/||T2|| : 0.3580 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 7 | | 0.273973 | | 1 2 | 2 1 | 8 | | -0.158419 | | 1 2 | 6 1 | 12 | | -0.103125 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 2 2 2 | 6 10 | 141 | 0.894241 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9542 Printed all single excitations greater than 0.067406 Printed all double excitations greater than 0.188299 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.8800 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 85.2520 % Double Excitation Contribution : 14.7480 % ||T1||/||T2|| : 2.4043 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 2 1 | 8 | | 0.916694 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 2 2 2 | 6 10 | 141 | 0.238317 | | 1 1 2 1 | 1 2 1 2 | 7 10 | 142 | -0.082445 | | 1 1 2 1 | 7 3 1 2 | 13 11 | 163 | -0.198299 | | 1 1 2 1 | 8 3 1 2 | 14 11 | 164 | -0.103196 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9767 Printed all single excitations greater than 0.184664 Printed all double excitations greater than 0.076806 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= 0.657078 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.174220 4.740768 2 0.585318 15.927302 3 0.657114 17.880987 Converged root to diff. -0.000036 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 3 -459.558592829482791 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.7408 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 88.7988 % Double Excitation Contribution : 11.2012 % ||T1||/||T2|| : 2.8156 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 7 | | 0.934098 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 2 2 2 | 6 10 | 141 | -0.274014 | | 1 1 2 1 | 7 1 1 2 | 13 9 | 133 | -0.068350 | | 1 1 2 1 | 1 2 1 2 | 7 10 | 142 | -0.071165 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9784 Printed all single excitations greater than 0.188466 Printed all double excitations greater than 0.066936 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.9273 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 11.3780 % Double Excitation Contribution : 88.6220 % ||T1||/||T2|| : 0.3583 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 7 | | 0.273880 | | 1 2 | 2 1 | 8 | | -0.159159 | | 1 2 | 6 1 | 12 | | -0.103151 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 2 2 2 | 6 10 | 141 | 0.894067 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9541 Printed all single excitations greater than 0.067463 Printed all double excitations greater than 0.188279 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.8810 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 85.2207 % Double Excitation Contribution : 14.7793 % ||T1||/||T2|| : 2.4013 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 2 1 | 8 | | 0.916535 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 2 2 2 | 6 10 | 141 | 0.239384 | | 1 1 2 1 | 1 2 1 2 | 7 10 | 142 | -0.082350 | | 1 1 2 1 | 7 3 1 2 | 13 11 | 163 | -0.197858 | | 1 1 2 1 | 8 3 1 2 | 14 11 | 164 | -0.103198 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9767 Printed all single excitations greater than 0.184630 Printed all double excitations greater than 0.076888 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= 0.585318 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.174420 4.746204 2 0.586839 15.968699 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= 0.586839 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.174416 4.746099 2 0.586807 15.967844 Converged root to diff. 0.000031 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -459.628899538391465 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.7461 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 88.8714 % Double Excitation Contribution : 11.1286 % ||T1||/||T2|| : 2.8259 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 7 | | 0.934498 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 2 2 2 | 6 10 | 141 | -0.272820 | | 1 1 2 1 | 7 1 1 2 | 13 9 | 133 | -0.068264 | | 1 1 2 1 | 1 2 1 2 | 7 10 | 142 | -0.071027 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9785 Printed all single excitations greater than 0.188543 Printed all double excitations greater than 0.066719 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.9678 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 11.4912 % Double Excitation Contribution : 88.5088 % ||T1||/||T2|| : 0.3603 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 7 | | 0.273383 | | 1 2 | 2 1 | 8 | | -0.163351 | | 1 2 | 6 1 | 12 | | -0.103358 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 2 2 2 | 6 10 | 141 | 0.893013 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9537 Printed all single excitations greater than 0.067797 Printed all double excitations greater than 0.188158 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.174416 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.175416 4.773305 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.175416 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.175414 4.773249 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 -460.040293336719969 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.7732 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.2119 % Double Excitation Contribution : 10.7881 % ||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 1 | 7 | | 0.936371 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 2 2 2 | 6 10 | 141 | -0.267182 | | 1 1 2 1 | 7 1 1 2 | 13 9 | 133 | -0.067818 | | 1 1 2 1 | 1 2 1 2 | 7 10 | 142 | -0.070358 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9786 Printed all single excitations greater than 0.188904 Printed all double excitations greater than 0.065691 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 915 Converging for 3 roots. Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 2 MULTIPLICITY 3 CC3 excitation energies with Omega= 0.652740 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1585312877 4.3138557797 2 0.5339017743 14.5282063096 3 0.6464547119 17.5909275392 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -460.057175728988113 @@ 2 2 -459.681805242463724 @@ 2 3 -459.569252304842053 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.3139 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.6258 % Double Excitation Contribution (+/-): 0.1285 % / 2.2456 % ||T1||/||T2|| : 6.4125 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 7 | | 0.976920 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 2 2 2 | 6 10 | (-) 141 | 0.120083 | | 1 1 2 1 | 1 2 1 2 | 7 10 | (-) 142 | 0.035940 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9849 Printed all single excitations greater than 0.197612 Printed all double excitations greater than 0.030817 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.5282 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 22.9829 % Double Excitation Contribution (+/-): 1.6134 % / 75.4036 % ||T1||/||T2|| : 0.5463 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 7 | | 0.394009 | | 1 2 | 2 1 | 8 | | -0.147188 | | 1 2 | 6 1 | 12 | | -0.203082 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 2 2 2 | 6 10 | (-) 141 | -0.830450 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9528 Printed all single excitations greater than 0.095881 Printed all double excitations greater than 0.175519 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.5909 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.5794 % Double Excitation Contribution (+/-): 0.4424 % / 2.9782 % ||T1||/||T2|| : 5.3136 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 2 1 | 8 | | 0.964073 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 2 2 2 | 6 10 | (-) 141 | -0.081212 | | 1 1 2 1 | 7 3 1 2 | 13 11 | (+) 163 | -0.054814 | | 1 1 2 1 | 7 3 1 2 | 13 11 | (-) 163 | 0.113161 | | 1 1 2 1 | 8 3 1 2 | 14 11 | (-) 164 | 0.045644 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9767 Printed all single excitations greater than 0.196550 Printed all double excitations greater than 0.036990 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= 0.646455 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.158541 4.314109 2 0.534047 14.532171 3 0.646468 17.591282 Converged root to diff. -0.000013 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 3 -459.569239275652478 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.3141 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.6271 % Double Excitation Contribution (+/-): 0.1285 % / 2.2443 % ||T1||/||T2|| : 6.4143 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 7 | | 0.976928 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 2 2 2 | 6 10 | (-) 141 | 0.120029 | | 1 1 2 1 | 1 2 1 2 | 7 10 | (-) 142 | 0.035938 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9849 Printed all single excitations greater than 0.197613 Printed all double excitations greater than 0.030808 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.5322 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 22.9853 % Double Excitation Contribution (+/-): 1.6141 % / 75.4006 % ||T1||/||T2|| : 0.5463 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 7 | | 0.393916 | | 1 2 | 2 1 | 8 | | -0.147452 | | 1 2 | 6 1 | 12 | | -0.203110 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 2 2 2 | 6 10 | (-) 141 | -0.830408 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9528 Printed all single excitations greater than 0.095886 Printed all double excitations greater than 0.175516 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.5913 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.5806 % Double Excitation Contribution (+/-): 0.4414 % / 2.9780 % ||T1||/||T2|| : 5.3146 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 2 1 | 8 | | 0.964086 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 2 2 2 | 6 10 | (-) 141 | -0.081326 | | 1 1 2 1 | 7 3 1 2 | 13 11 | (+) 163 | -0.054741 | | 1 1 2 1 | 7 3 1 2 | 13 11 | (-) 163 | 0.113086 | | 1 1 2 1 | 8 3 1 2 | 14 11 | (-) 164 | 0.045634 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9767 Printed all single excitations greater than 0.196551 Printed all double excitations greater than 0.036983 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= 0.534047 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.158773 4.320424 2 0.536521 14.599488 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= 0.536521 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.158770 4.320344 2 0.536473 14.598170 Converged root to diff. 0.000048 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -459.679234140318499 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.3203 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.6524 % Double Excitation Contribution (+/-): 0.1280 % / 2.2196 % ||T1||/||T2|| : 6.4496 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 7 | | 0.977082 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 2 2 2 | 6 10 | (-) 141 | 0.119111 | | 1 1 2 1 | 1 2 1 2 | 7 10 | (-) 142 | 0.035819 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9850 Printed all single excitations greater than 0.197638 Printed all double excitations greater than 0.030643 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.5982 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 23.0366 % Double Excitation Contribution (+/-): 1.6246 % / 75.3388 % ||T1||/||T2|| : 0.5471 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 7 | | 0.392447 | | 1 2 | 2 1 | 8 | | -0.151952 | | 1 2 | 6 1 | 12 | | -0.203887 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 2 2 2 | 6 10 | (-) 141 | -0.829567 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9523 Printed all single excitations greater than 0.095993 Printed all double excitations greater than 0.175458 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.158770 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.159442 4.338647 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.159442 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.159442 4.338639 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 -460.056264946347085 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.3386 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7201 % Double Excitation Contribution (+/-): 0.1266 % / 2.1533 % ||T1||/||T2|| : 6.5469 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 7 | | 0.977487 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 2 2 2 | 6 10 | (-) 141 | 0.116621 | | 1 1 2 1 | 1 2 1 2 | 7 10 | (-) 142 | 0.035494 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9851 Printed all single excitations greater than 0.197707 Printed all double excitations greater than 0.030199 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 465 Converging for 3 roots. Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 3 MULTIPLICITY 1 CC3 excitation energies with Omega= 0.669248 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1741852242 4.7398210601 2 0.5850494475 15.9200052983 3 0.6570783067 17.8800102592 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -460.041521792493029 @@ 3 2 -459.630657569199627 @@ 3 3 -459.558628710035521 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.7398 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 88.7857 % Double Excitation Contribution : 11.2143 % ||T1||/||T2|| : 2.8138 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 8 | | 0.934025 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 3 2 2 | 5 11 | 155 | -0.068365 | | 1 1 3 1 | 6 3 1 2 | 13 11 | 163 | -0.274229 | | 1 1 3 1 | 7 3 1 2 | 14 11 | 164 | -0.071189 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9784 Printed all single excitations greater than 0.188452 Printed all double excitations greater than 0.066975 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.9200 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 11.3589 % Double Excitation Contribution : 88.6411 % ||T1||/||T2|| : 0.3580 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 8 | | 0.273973 | | 1 3 | 2 1 | 9 | | -0.158419 | | 1 3 | 6 1 | 13 | | -0.103125 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 6 3 1 2 | 13 11 | 163 | 0.894241 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9542 Printed all single excitations greater than 0.067406 Printed all double excitations greater than 0.188299 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.8800 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 85.2520 % Double Excitation Contribution : 14.7480 % ||T1||/||T2|| : 2.4043 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 2 1 | 9 | | 0.916694 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 5 2 2 | 5 13 | 185 | -0.198299 | | 3 1 1 1 | 3 5 2 2 | 6 13 | 186 | -0.103196 | | 1 1 3 1 | 6 3 1 2 | 13 11 | 163 | 0.238317 | | 1 1 3 1 | 7 3 1 2 | 14 11 | 164 | -0.082445 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9767 Printed all single excitations greater than 0.184664 Printed all double excitations greater than 0.076806 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= 0.657078 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.174220 4.740768 2 0.585318 15.927302 3 0.657114 17.880987 Converged root to diff. -0.000036 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 3 -459.558592829482791 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.7408 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 88.7988 % Double Excitation Contribution : 11.2012 % ||T1||/||T2|| : 2.8156 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 8 | | 0.934098 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 3 2 2 | 5 11 | 155 | -0.068350 | | 1 1 3 1 | 6 3 1 2 | 13 11 | 163 | -0.274014 | | 1 1 3 1 | 7 3 1 2 | 14 11 | 164 | -0.071165 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9784 Printed all single excitations greater than 0.188466 Printed all double excitations greater than 0.066936 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.9273 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 11.3780 % Double Excitation Contribution : 88.6220 % ||T1||/||T2|| : 0.3583 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 8 | | 0.273880 | | 1 3 | 2 1 | 9 | | -0.159159 | | 1 3 | 6 1 | 13 | | -0.103151 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 6 3 1 2 | 13 11 | 163 | 0.894067 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9541 Printed all single excitations greater than 0.067463 Printed all double excitations greater than 0.188279 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.8810 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 85.2207 % Double Excitation Contribution : 14.7793 % ||T1||/||T2|| : 2.4013 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 2 1 | 9 | | 0.916535 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 5 2 2 | 5 13 | 185 | -0.197858 | | 3 1 1 1 | 3 5 2 2 | 6 13 | 186 | -0.103198 | | 1 1 3 1 | 6 3 1 2 | 13 11 | 163 | 0.239384 | | 1 1 3 1 | 7 3 1 2 | 14 11 | 164 | -0.082350 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9767 Printed all single excitations greater than 0.184630 Printed all double excitations greater than 0.076888 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= 0.585318 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.174420 4.746204 2 0.586839 15.968699 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= 0.586839 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.174416 4.746099 2 0.586807 15.967844 Converged root to diff. 0.000031 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -459.628899538391465 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.7461 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 88.8714 % Double Excitation Contribution : 11.1286 % ||T1||/||T2|| : 2.8259 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 8 | | 0.934498 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 3 2 2 | 5 11 | 155 | -0.068264 | | 1 1 3 1 | 6 3 1 2 | 13 11 | 163 | -0.272820 | | 1 1 3 1 | 7 3 1 2 | 14 11 | 164 | -0.071027 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9785 Printed all single excitations greater than 0.188543 Printed all double excitations greater than 0.066719 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.9678 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 11.4912 % Double Excitation Contribution : 88.5088 % ||T1||/||T2|| : 0.3603 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 8 | | 0.273383 | | 1 3 | 2 1 | 9 | | -0.163351 | | 1 3 | 6 1 | 13 | | -0.103358 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 6 3 1 2 | 13 11 | 163 | 0.893013 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9537 Printed all single excitations greater than 0.067797 Printed all double excitations greater than 0.188158 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.174416 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.175416 4.773305 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.175416 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.175414 4.773249 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 -460.040293336719969 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.7732 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.2119 % Double Excitation Contribution : 10.7881 % ||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 1 | 8 | | 0.936371 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 3 2 2 | 5 11 | 155 | -0.067818 | | 1 1 3 1 | 6 3 1 2 | 13 11 | 163 | -0.267182 | | 1 1 3 1 | 7 3 1 2 | 14 11 | 164 | -0.070358 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9786 Printed all single excitations greater than 0.188904 Printed all double excitations greater than 0.065691 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 915 Converging for 3 roots. Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 3 MULTIPLICITY 3 CC3 excitation energies with Omega= 0.652740 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1585312877 4.3138557797 2 0.5339017743 14.5282063096 3 0.6464547119 17.5909275392 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -460.057175728988113 @@ 3 2 -459.681805242463724 @@ 3 3 -459.569252304842053 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.3139 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.6258 % Double Excitation Contribution (+/-): 0.1285 % / 2.2456 % ||T1||/||T2|| : 6.4125 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 8 | | 0.976920 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 6 3 1 2 | 13 11 | (-) 163 | 0.120083 | | 1 1 3 1 | 7 3 1 2 | 14 11 | (-) 164 | 0.035940 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9849 Printed all single excitations greater than 0.197612 Printed all double excitations greater than 0.030817 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.5282 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 22.9829 % Double Excitation Contribution (+/-): 1.6134 % / 75.4036 % ||T1||/||T2|| : 0.5463 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 8 | | 0.394009 | | 1 3 | 2 1 | 9 | | -0.147188 | | 1 3 | 6 1 | 13 | | -0.203082 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 6 3 1 2 | 13 11 | (-) 163 | -0.830450 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9528 Printed all single excitations greater than 0.095881 Printed all double excitations greater than 0.175519 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.5909 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.5794 % Double Excitation Contribution (+/-): 0.4424 % / 2.9782 % ||T1||/||T2|| : 5.3136 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 2 1 | 9 | | 0.964073 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 5 2 2 | 5 13 | (+) 185 | -0.054814 | | 3 1 1 1 | 2 5 2 2 | 5 13 | (-) 185 | 0.113161 | | 3 1 1 1 | 3 5 2 2 | 6 13 | (-) 186 | 0.045644 | | 1 1 3 1 | 6 3 1 2 | 13 11 | (-) 163 | -0.081212 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9767 Printed all single excitations greater than 0.196550 Printed all double excitations greater than 0.036990 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= 0.646455 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.158541 4.314109 2 0.534047 14.532171 3 0.646468 17.591282 Converged root to diff. -0.000013 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 3 -459.569239275652478 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.3141 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.6271 % Double Excitation Contribution (+/-): 0.1285 % / 2.2443 % ||T1||/||T2|| : 6.4143 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 8 | | 0.976928 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 6 3 1 2 | 13 11 | (-) 163 | 0.120029 | | 1 1 3 1 | 7 3 1 2 | 14 11 | (-) 164 | 0.035938 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9849 Printed all single excitations greater than 0.197613 Printed all double excitations greater than 0.030808 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.5322 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 22.9853 % Double Excitation Contribution (+/-): 1.6141 % / 75.4006 % ||T1||/||T2|| : 0.5463 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 8 | | 0.393916 | | 1 3 | 2 1 | 9 | | -0.147452 | | 1 3 | 6 1 | 13 | | -0.203110 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 6 3 1 2 | 13 11 | (-) 163 | -0.830408 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9528 Printed all single excitations greater than 0.095886 Printed all double excitations greater than 0.175516 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.5913 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.5806 % Double Excitation Contribution (+/-): 0.4414 % / 2.9780 % ||T1||/||T2|| : 5.3146 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 2 1 | 9 | | 0.964086 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 5 2 2 | 5 13 | (+) 185 | -0.054741 | | 3 1 1 1 | 2 5 2 2 | 5 13 | (-) 185 | 0.113086 | | 3 1 1 1 | 3 5 2 2 | 6 13 | (-) 186 | 0.045634 | | 1 1 3 1 | 6 3 1 2 | 13 11 | (-) 163 | -0.081326 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9767 Printed all single excitations greater than 0.196551 Printed all double excitations greater than 0.036983 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= 0.534047 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.158773 4.320424 2 0.536521 14.599488 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= 0.536521 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.158770 4.320344 2 0.536473 14.598170 Converged root to diff. 0.000048 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -459.679234140318499 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.3203 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.6524 % Double Excitation Contribution (+/-): 0.1280 % / 2.2196 % ||T1||/||T2|| : 6.4496 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 8 | | 0.977082 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 6 3 1 2 | 13 11 | (-) 163 | 0.119111 | | 1 1 3 1 | 7 3 1 2 | 14 11 | (-) 164 | 0.035819 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9850 Printed all single excitations greater than 0.197638 Printed all double excitations greater than 0.030643 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.5982 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 23.0366 % Double Excitation Contribution (+/-): 1.6246 % / 75.3388 % ||T1||/||T2|| : 0.5471 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 8 | | 0.392447 | | 1 3 | 2 1 | 9 | | -0.151952 | | 1 3 | 6 1 | 13 | | -0.203887 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 6 3 1 2 | 13 11 | (-) 163 | -0.829567 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9523 Printed all single excitations greater than 0.095993 Printed all double excitations greater than 0.175458 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.158770 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.159442 4.338647 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.159442 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.159442 4.338639 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 -460.056264946347028 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.3386 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7201 % Double Excitation Contribution (+/-): 0.1266 % / 2.1533 % ||T1||/||T2|| : 6.5469 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 8 | | 0.977487 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 6 3 1 2 | 13 11 | (-) 163 | 0.116621 | | 1 1 3 1 | 7 3 1 2 | 14 11 | (-) 164 | 0.035494 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9851 Printed all single excitations greater than 0.197707 Printed all double excitations greater than 0.030199 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 409 Converging for 3 roots. Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 4 MULTIPLICITY 1 CC3 excitation energies with Omega= 0.845005 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5561761988 15.1343242335 2 0.8391299494 22.8338874540 3 0.8423232316 22.9207810831 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -459.659530817934467 @@ 4 2 -459.376577067362007 @@ 4 3 -459.373383785152498 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.1343 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.1738 % Double Excitation Contribution : 99.8262 % ||T1||/||T2|| : 0.0417 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 6 | | -0.019590 | | 2 3 | 2 1 | 7 | | -0.021975 | | 3 2 | 1 1 | 3 | | -0.019590 | | 3 2 | 2 1 | 4 | | -0.021975 | +-----------------------------------------------------------------------------+ | 4 1 2 2 | 1 2 1 1 | 7 8 | 112 | 0.966840 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9677 Printed all single excitations greater than 0.008338 Printed all double excitations greater than 0.199826 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 22.8339 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.4750 % Double Excitation Contribution : 3.5250 % ||T1||/||T2|| : 5.2316 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 6 | | -0.694513 | | 3 2 | 1 1 | 3 | | 0.694513 | +-----------------------------------------------------------------------------+ | 1 2 3 1 | 4 1 1 1 | 11 1 | 11 | -0.040121 | | 1 2 3 1 | 8 1 1 1 | 15 1 | 15 | 0.040121 | | 3 1 1 2 | 1 1 1 1 | 1 7 | 91 | -0.040121 | | 3 1 1 2 | 1 6 1 1 | 1 12 | 166 | -0.040121 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9855 Printed all single excitations greater than 0.196443 Printed all double excitations greater than 0.037550 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 22.9208 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.5431 % Double Excitation Contribution : 3.4569 % ||T1||/||T2|| : 5.2847 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 6 | | 0.694614 | | 3 2 | 1 1 | 3 | | 0.694614 | +-----------------------------------------------------------------------------+ | 1 2 3 1 | 4 1 1 1 | 11 1 | 11 | -0.038508 | | 3 1 1 2 | 1 6 1 1 | 1 12 | 166 | 0.038508 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9838 Printed all single excitations greater than 0.196513 Printed all double excitations greater than 0.037185 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= 0.842323 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.556326 15.138402 2 0.839132 22.833950 3 0.842326 22.920860 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 -459.373380872855989 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.1384 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.1740 % Double Excitation Contribution : 99.8260 % ||T1||/||T2|| : 0.0418 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 6 | | -0.019612 | | 2 3 | 2 1 | 7 | | -0.021978 | | 3 2 | 1 1 | 3 | | -0.019612 | | 3 2 | 2 1 | 4 | | -0.021978 | +-----------------------------------------------------------------------------+ | 4 1 2 2 | 1 2 1 1 | 7 8 | 112 | 0.966818 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9677 Printed all single excitations greater than 0.008343 Printed all double excitations greater than 0.199826 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 22.8339 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.4750 % Double Excitation Contribution : 3.5250 % ||T1||/||T2|| : 5.2316 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 6 | | -0.694513 | | 3 2 | 1 1 | 3 | | 0.694513 | +-----------------------------------------------------------------------------+ | 1 2 3 1 | 4 1 1 1 | 11 1 | 11 | -0.040121 | | 1 2 3 1 | 8 1 1 1 | 15 1 | 15 | 0.040121 | | 3 1 1 2 | 1 1 1 1 | 1 7 | 91 | -0.040121 | | 3 1 1 2 | 1 6 1 1 | 1 12 | 166 | -0.040121 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9855 Printed all single excitations greater than 0.196443 Printed all double excitations greater than 0.037550 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 22.9209 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.5431 % Double Excitation Contribution : 3.4569 % ||T1||/||T2|| : 5.2847 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 6 | | 0.694614 | | 3 2 | 1 1 | 3 | | 0.694614 | +-----------------------------------------------------------------------------+ | 1 2 3 1 | 4 1 1 1 | 11 1 | 11 | -0.038508 | | 3 1 1 2 | 1 6 1 1 | 1 12 | 166 | 0.038508 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9838 Printed all single excitations greater than 0.196513 Printed all double excitations greater than 0.037185 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= 0.839132 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.556504 15.143231 2 0.839135 22.834024 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 -459.376572040286305 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.1432 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.1742 % Double Excitation Contribution : 99.8258 % ||T1||/||T2|| : 0.0418 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 6 | | -0.019624 | | 2 3 | 2 1 | 7 | | -0.021986 | | 3 2 | 1 1 | 3 | | -0.019624 | | 3 2 | 2 1 | 4 | | -0.021986 | +-----------------------------------------------------------------------------+ | 4 1 2 2 | 1 2 1 1 | 7 8 | 112 | 0.966788 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9677 Printed all single excitations greater than 0.008347 Printed all double excitations greater than 0.199826 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 22.8340 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.4750 % Double Excitation Contribution : 3.5250 % ||T1||/||T2|| : 5.2316 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 6 | | -0.694513 | | 3 2 | 1 1 | 3 | | 0.694513 | +-----------------------------------------------------------------------------+ | 1 2 3 1 | 4 1 1 1 | 11 1 | 11 | -0.040121 | | 1 2 3 1 | 8 1 1 1 | 15 1 | 15 | 0.040121 | | 3 1 1 2 | 1 1 1 1 | 1 7 | 91 | -0.040121 | | 3 1 1 2 | 1 6 1 1 | 1 12 | 166 | -0.040121 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9855 Printed all single excitations greater than 0.196443 Printed all double excitations greater than 0.037550 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.556504 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.569944 15.508961 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.569944 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.569391 15.493928 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.569391 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.569414 15.494551 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 -459.646292723660679 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.4946 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.1965 % Double Excitation Contribution : 99.8035 % ||T1||/||T2|| : 0.0444 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 6 | | -0.021586 | | 2 3 | 2 1 | 7 | | -0.022677 | | 3 2 | 1 1 | 3 | | -0.021586 | | 3 2 | 2 1 | 4 | | -0.022677 | +-----------------------------------------------------------------------------+ | 4 1 2 2 | 1 2 1 1 | 7 8 | 112 | 0.964706 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9657 Printed all single excitations greater than 0.008867 Printed all double excitations greater than 0.199803 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 810 Converging for 3 roots. Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 4 MULTIPLICITY 3 CC3 excitation energies with Omega= 0.844364 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4995475634 13.5933806793 2 0.8036873419 21.8694450448 3 0.8417445272 22.9050337360 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -459.716159453300008 @@ 4 2 -459.412019674831811 @@ 4 3 -459.373962489527514 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.5934 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.4660 % Double Excitation Contribution (+/-): 0.1975 % / 99.3365 % ||T1||/||T2|| : 0.0684 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 6 | | -0.032199 | | 2 3 | 2 1 | 7 | | -0.035924 | | 3 2 | 1 1 | 3 | | 0.032199 | | 3 2 | 2 1 | 4 | | 0.035924 | +-----------------------------------------------------------------------------+ | 4 1 2 2 | 1 2 1 1 | 7 8 | (-) 112 | -0.965000 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9674 Printed all single excitations greater than 0.013652 Printed all double excitations greater than 0.199533 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 21.8694 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1867 % Double Excitation Contribution (+/-): 0.1045 % / 0.7088 % ||T1||/||T2|| : 11.0433 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 6 | | 0.703021 | | 3 2 | 1 1 | 3 | | 0.703021 | +-----------------------------------------------------------------------------+ | 1 2 3 1 | 8 1 1 1 | 15 1 | (-) 15 | -0.019280 | | 3 1 1 2 | 1 1 1 1 | 1 7 | (-) 91 | 0.019280 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9946 Printed all single excitations greater than 0.199185 Printed all double excitations greater than 0.018037 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 22.9050 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8887 % Double Excitation Contribution (+/-): 0.1784 % / 0.9328 % ||T1||/||T2|| : 9.4333 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 6 | | 0.703058 | | 3 2 | 1 1 | 3 | | -0.703058 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.013919 | | 3 2 1 1 | 1 1 2 1 | 4 1 | (-) 4 | -0.005561 | | 3 2 1 1 | 2 1 2 1 | 5 1 | (-) 5 | 0.013253 | | 3 2 1 1 | 1 2 2 1 | 4 2 | (-) 19 | 0.007571 | | 3 2 1 1 | 1 1 1 2 | 1 4 | (-) 46 | -0.005561 | | 3 2 1 1 | 2 1 1 2 | 2 4 | (+) 47 | 0.006237 | | 3 2 1 1 | 2 1 1 2 | 2 4 | (-) 47 | 0.007571 | | 3 2 1 1 | 1 2 1 2 | 1 5 | (+) 61 | 0.006237 | | 3 2 1 1 | 1 2 1 2 | 1 5 | (-) 61 | 0.013253 | | 4 2 2 1 | 1 1 1 1 | 7 1 | (-) 7 | -0.010180 | | 4 2 2 1 | 1 2 1 1 | 7 2 | (-) 22 | -0.005212 | | 4 2 2 1 | 1 1 1 2 | 7 4 | (-) 52 | -0.016626 | | 4 2 2 1 | 1 2 1 2 | 7 5 | (-) 67 | -0.007203 | | 1 2 3 1 | 1 1 1 1 | 8 1 | (-) 8 | -0.008048 | | 1 2 3 1 | 2 1 1 1 | 9 1 | (-) 9 | 0.005173 | | 1 2 3 1 | 4 1 1 1 | 11 1 | (-) 11 | -0.011806 | | 1 2 3 1 | 5 1 1 1 | 12 1 | (-) 12 | 0.009229 | | 1 2 3 1 | 8 1 1 1 | 15 1 | (+) 15 | -0.005975 | | 1 2 3 1 | 8 1 1 1 | 15 1 | (-) 15 | 0.011806 | | 1 2 3 1 | 2 2 1 1 | 9 2 | (-) 24 | -0.004344 | | 1 2 3 1 | 1 1 1 2 | 8 4 | (-) 53 | -0.004745 | | 1 2 3 1 | 2 1 1 2 | 9 4 | (-) 54 | -0.005557 | | 1 2 3 1 | 2 2 1 2 | 9 5 | (-) 69 | 0.009585 | | 1 2 3 1 | 3 2 1 2 | 10 5 | (-) 70 | 0.006635 | | 3 1 1 2 | 1 1 1 1 | 1 7 | (+) 91 | 0.005975 | | 3 1 1 2 | 1 1 1 1 | 1 7 | (-) 91 | 0.011806 | | 3 1 1 2 | 1 2 1 1 | 1 8 | (-) 106 | -0.010180 | | 3 1 1 2 | 2 2 1 1 | 2 8 | (-) 107 | -0.005212 | | 3 1 1 2 | 1 2 2 1 | 4 8 | (-) 109 | -0.016626 | | 3 1 1 2 | 2 2 2 1 | 5 8 | (-) 110 | -0.007203 | | 3 1 1 2 | 1 3 1 1 | 1 9 | (-) 121 | -0.008048 | | 3 1 1 2 | 1 3 2 1 | 4 9 | (-) 124 | -0.004745 | | 3 1 1 2 | 1 4 1 1 | 1 10 | (-) 136 | 0.005173 | | 3 1 1 2 | 2 4 1 1 | 2 10 | (-) 137 | -0.004344 | | 3 1 1 2 | 1 4 2 1 | 4 10 | (-) 139 | -0.005557 | | 3 1 1 2 | 2 4 2 1 | 5 10 | (-) 140 | 0.009585 | | 3 1 1 2 | 2 5 2 1 | 5 11 | (-) 155 | 0.006635 | | 3 1 1 2 | 1 6 1 1 | 1 12 | (-) 166 | 0.011806 | | 3 1 1 2 | 1 7 1 1 | 1 13 | (-) 181 | 0.009229 | | 4 1 2 2 | 1 2 1 1 | 7 8 | (-) 112 | -0.013271 | | 4 1 2 2 | 1 3 1 1 | 7 9 | (+) 127 | 0.019050 | | 4 1 2 2 | 1 3 1 1 | 7 9 | (-) 127 | 0.006855 | | 4 1 2 2 | 1 4 1 1 | 7 10 | (-) 142 | 0.013378 | | 4 1 2 2 | 1 5 1 1 | 7 11 | (+) 157 | 0.020837 | | 4 1 2 2 | 1 5 1 1 | 7 11 | (-) 157 | -0.007691 | | 4 1 2 2 | 1 7 1 1 | 7 13 | (-) 187 | -0.008168 | | 1 1 3 2 | 2 1 1 1 | 9 7 | (-) 99 | 0.009016 | | 1 1 3 2 | 3 1 1 1 | 10 7 | (-) 100 | 0.006596 | | 1 1 3 2 | 4 1 1 1 | 11 7 | (-) 101 | 0.006452 | | 1 1 3 2 | 8 1 1 1 | 15 7 | (-) 105 | -0.016999 | | 1 1 3 2 | 1 2 1 1 | 8 8 | (-) 113 | 0.006855 | | 1 1 3 2 | 2 2 1 1 | 9 8 | (-) 114 | 0.013378 | | 1 1 3 2 | 3 2 1 1 | 10 8 | (-) 115 | -0.007691 | | 1 1 3 2 | 5 2 1 1 | 12 8 | (-) 117 | -0.008168 | | 1 1 3 2 | 2 3 1 1 | 9 9 | (-) 129 | -0.004879 | | 1 1 3 2 | 3 3 1 1 | 10 9 | (-) 130 | -0.010448 | | 1 1 3 2 | 5 3 1 1 | 12 9 | (-) 132 | -0.005670 | | 1 1 3 2 | 1 4 1 1 | 8 10 | (+) 143 | 0.004761 | | 1 1 3 2 | 1 4 1 1 | 8 10 | (-) 143 | -0.004879 | | 1 1 3 2 | 3 4 1 1 | 10 10 | (-) 145 | -0.010444 | | 1 1 3 2 | 4 4 1 1 | 11 10 | (-) 146 | -0.009016 | | 1 1 3 2 | 8 4 1 1 | 15 10 | (-) 150 | 0.009016 | | 1 1 3 2 | 1 5 1 1 | 8 11 | (+) 158 | 0.005884 | | 1 1 3 2 | 1 5 1 1 | 8 11 | (-) 158 | -0.010448 | | 1 1 3 2 | 2 5 1 1 | 9 11 | (+) 159 | -0.005305 | | 1 1 3 2 | 2 5 1 1 | 9 11 | (-) 159 | -0.010444 | | 1 1 3 2 | 3 5 1 1 | 10 11 | (-) 160 | -0.009178 | | 1 1 3 2 | 4 5 1 1 | 11 11 | (-) 161 | -0.006596 | | 1 1 3 2 | 8 5 1 1 | 15 11 | (-) 165 | 0.006596 | | 1 1 3 2 | 2 6 1 1 | 9 12 | (-) 174 | 0.009016 | | 1 1 3 2 | 3 6 1 1 | 10 12 | (-) 175 | 0.006596 | | 1 1 3 2 | 4 6 1 1 | 11 12 | (-) 176 | 0.016999 | | 1 1 3 2 | 8 6 1 1 | 15 12 | (-) 180 | -0.006452 | | 1 1 3 2 | 1 7 1 1 | 8 13 | (+) 188 | 0.006060 | | 1 1 3 2 | 1 7 1 1 | 8 13 | (-) 188 | -0.005670 | | 1 1 3 2 | 2 7 1 1 | 9 13 | (+) 189 | 0.006006 | | 1 1 3 2 | 3 7 1 1 | 10 13 | (+) 190 | 0.006927 | | 1 1 3 2 | 5 7 1 1 | 12 13 | (-) 192 | 0.006217 | | 4 1 1 1 | 1 3 1 1 | 1 3 | (-) 242 | 0.015709 | | 4 1 1 1 | 1 6 2 1 | 2 6 | (-) 267 | 0.004823 | | 4 1 1 1 | 1 7 1 1 | 1 7 | (+) 274 | -0.005975 | | 4 1 1 1 | 1 7 1 1 | 1 7 | (-) 274 | -0.015709 | | 4 1 1 1 | 1 8 1 1 | 1 8 | (-) 282 | 0.004823 | | 4 1 1 1 | 1 5 1 2 | 1 13 | (+) 322 | 0.004389 | | 4 1 1 1 | 1 5 1 2 | 1 13 | (-) 322 | -0.007743 | | 4 1 1 1 | 1 5 2 2 | 2 13 | (-) 323 | -0.004362 | | 4 1 1 1 | 1 7 2 2 | 2 15 | (+) 339 | 0.005792 | | 4 1 1 1 | 1 8 1 2 | 1 16 | (+) 346 | -0.004299 | | 4 1 1 1 | 1 8 1 2 | 1 16 | (-) 346 | 0.005123 | | 3 1 2 1 | 2 3 1 1 | 4 3 | (-) 245 | -0.015709 | | 3 1 2 1 | 3 6 1 1 | 5 6 | (-) 270 | -0.007559 | | 3 1 2 1 | 3 7 1 1 | 5 7 | (-) 278 | -0.017249 | | 3 1 2 1 | 3 8 1 1 | 5 8 | (-) 286 | 0.016670 | | 3 1 2 1 | 1 1 1 2 | 3 9 | (-) 292 | 0.006352 | | 3 1 2 1 | 3 1 1 2 | 5 9 | (-) 294 | 0.004220 | | 3 1 2 1 | 3 2 1 2 | 5 10 | (+) 302 | -0.005957 | | 3 1 2 1 | 3 6 1 2 | 5 14 | (-) 334 | -0.004218 | | 3 1 2 1 | 1 7 1 2 | 3 15 | (+) 340 | -0.005975 | | 3 1 2 1 | 1 7 1 2 | 3 15 | (-) 340 | -0.015709 | | 3 1 2 1 | 1 8 1 2 | 3 16 | (-) 348 | 0.004823 | | 2 1 3 1 | 2 5 1 1 | 7 5 | (-) 264 | -0.004823 | | 2 1 3 1 | 3 6 1 1 | 8 6 | (+) 273 | -0.005792 | | 2 1 3 1 | 2 7 1 1 | 7 7 | (+) 280 | 0.004299 | | 2 1 3 1 | 2 7 1 1 | 7 7 | (-) 280 | -0.005123 | | 2 1 3 1 | 3 2 1 2 | 8 10 | (+) 305 | -0.004925 | | 2 1 3 1 | 2 3 1 2 | 7 11 | (-) 312 | -0.007421 | | 2 1 3 1 | 2 6 1 2 | 7 14 | (-) 336 | 0.007559 | | 2 1 3 1 | 2 7 1 2 | 7 15 | (-) 344 | 0.017249 | | 4 2 1 2 | 1 1 2 1 | 2 17 | (-) 355 | -0.016670 | | 4 2 1 2 | 1 3 2 1 | 2 19 | (+) 371 | 0.004925 | | 3 2 2 2 | 3 1 1 1 | 5 17 | (-) 358 | -0.006352 | | 2 2 3 2 | 2 1 1 1 | 7 17 | (-) 360 | -0.004220 | | 2 2 3 2 | 2 2 1 1 | 7 18 | (+) 368 | 0.005957 | | 2 2 3 2 | 1 3 1 1 | 6 19 | (-) 375 | 0.007421 | | 3 3 2 3 | 1 2 1 1 | 3 21 | (+) 388 | -0.004389 | | 3 3 2 3 | 1 2 1 1 | 3 21 | (-) 388 | 0.007743 | | 3 3 2 3 | 2 2 1 1 | 4 21 | (-) 389 | 0.004362 | | 3 3 2 3 | 2 3 1 1 | 4 22 | (-) 397 | 0.004218 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9993 Printed all single excitations greater than 0.198886 Printed all double excitations greater than 0.004217 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= 0.841745 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.499699 13.597503 2 0.803689 21.869492 3 0.841746 22.905085 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 -459.373960601536851 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.5975 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.4666 % Double Excitation Contribution (+/-): 0.1976 % / 99.3358 % ||T1||/||T2|| : 0.0685 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 6 | | -0.032234 | | 2 3 | 2 1 | 7 | | -0.035939 | | 3 2 | 1 1 | 3 | | 0.032234 | | 3 2 | 2 1 | 4 | | 0.035939 | +-----------------------------------------------------------------------------+ | 4 1 2 2 | 1 2 1 1 | 7 8 | (-) 112 | -0.964975 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9674 Printed all single excitations greater than 0.013662 Printed all double excitations greater than 0.199533 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 21.8695 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1867 % Double Excitation Contribution (+/-): 0.1045 % / 0.7088 % ||T1||/||T2|| : 11.0433 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 6 | | 0.703021 | | 3 2 | 1 1 | 3 | | 0.703021 | +-----------------------------------------------------------------------------+ | 1 2 3 1 | 8 1 1 1 | 15 1 | (-) 15 | -0.019280 | | 3 1 1 2 | 1 1 1 1 | 1 7 | (-) 91 | 0.019280 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9946 Printed all single excitations greater than 0.199185 Printed all double excitations greater than 0.018037 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 22.9051 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8887 % Double Excitation Contribution (+/-): 0.1784 % / 0.9329 % ||T1||/||T2|| : 9.4332 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 6 | | 0.703058 | | 3 2 | 1 1 | 3 | | -0.703058 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.013919 | | 3 2 1 1 | 1 1 2 1 | 4 1 | (-) 4 | -0.005561 | | 3 2 1 1 | 2 1 2 1 | 5 1 | (-) 5 | 0.013253 | | 3 2 1 1 | 1 2 2 1 | 4 2 | (-) 19 | 0.007571 | | 3 2 1 1 | 1 1 1 2 | 1 4 | (-) 46 | -0.005561 | | 3 2 1 1 | 2 1 1 2 | 2 4 | (+) 47 | 0.006237 | | 3 2 1 1 | 2 1 1 2 | 2 4 | (-) 47 | 0.007571 | | 3 2 1 1 | 1 2 1 2 | 1 5 | (+) 61 | 0.006237 | | 3 2 1 1 | 1 2 1 2 | 1 5 | (-) 61 | 0.013253 | | 4 2 2 1 | 1 1 1 1 | 7 1 | (-) 7 | -0.010180 | | 4 2 2 1 | 1 2 1 1 | 7 2 | (-) 22 | -0.005212 | | 4 2 2 1 | 1 1 1 2 | 7 4 | (-) 52 | -0.016626 | | 4 2 2 1 | 1 2 1 2 | 7 5 | (-) 67 | -0.007203 | | 1 2 3 1 | 1 1 1 1 | 8 1 | (-) 8 | -0.008048 | | 1 2 3 1 | 2 1 1 1 | 9 1 | (-) 9 | 0.005173 | | 1 2 3 1 | 4 1 1 1 | 11 1 | (-) 11 | -0.011806 | | 1 2 3 1 | 5 1 1 1 | 12 1 | (-) 12 | 0.009229 | | 1 2 3 1 | 8 1 1 1 | 15 1 | (+) 15 | -0.005975 | | 1 2 3 1 | 8 1 1 1 | 15 1 | (-) 15 | 0.011806 | | 1 2 3 1 | 2 2 1 1 | 9 2 | (-) 24 | -0.004344 | | 1 2 3 1 | 1 1 1 2 | 8 4 | (-) 53 | -0.004745 | | 1 2 3 1 | 2 1 1 2 | 9 4 | (-) 54 | -0.005557 | | 1 2 3 1 | 2 2 1 2 | 9 5 | (-) 69 | 0.009585 | | 1 2 3 1 | 3 2 1 2 | 10 5 | (-) 70 | 0.006635 | | 3 1 1 2 | 1 1 1 1 | 1 7 | (+) 91 | 0.005975 | | 3 1 1 2 | 1 1 1 1 | 1 7 | (-) 91 | 0.011806 | | 3 1 1 2 | 1 2 1 1 | 1 8 | (-) 106 | -0.010180 | | 3 1 1 2 | 2 2 1 1 | 2 8 | (-) 107 | -0.005212 | | 3 1 1 2 | 1 2 2 1 | 4 8 | (-) 109 | -0.016626 | | 3 1 1 2 | 2 2 2 1 | 5 8 | (-) 110 | -0.007203 | | 3 1 1 2 | 1 3 1 1 | 1 9 | (-) 121 | -0.008048 | | 3 1 1 2 | 1 3 2 1 | 4 9 | (-) 124 | -0.004745 | | 3 1 1 2 | 1 4 1 1 | 1 10 | (-) 136 | 0.005173 | | 3 1 1 2 | 2 4 1 1 | 2 10 | (-) 137 | -0.004344 | | 3 1 1 2 | 1 4 2 1 | 4 10 | (-) 139 | -0.005557 | | 3 1 1 2 | 2 4 2 1 | 5 10 | (-) 140 | 0.009585 | | 3 1 1 2 | 2 5 2 1 | 5 11 | (-) 155 | 0.006635 | | 3 1 1 2 | 1 6 1 1 | 1 12 | (-) 166 | 0.011806 | | 3 1 1 2 | 1 7 1 1 | 1 13 | (-) 181 | 0.009229 | | 4 1 2 2 | 1 2 1 1 | 7 8 | (-) 112 | -0.013280 | | 4 1 2 2 | 1 3 1 1 | 7 9 | (+) 127 | 0.019050 | | 4 1 2 2 | 1 3 1 1 | 7 9 | (-) 127 | 0.006855 | | 4 1 2 2 | 1 4 1 1 | 7 10 | (-) 142 | 0.013378 | | 4 1 2 2 | 1 5 1 1 | 7 11 | (+) 157 | 0.020837 | | 4 1 2 2 | 1 5 1 1 | 7 11 | (-) 157 | -0.007691 | | 4 1 2 2 | 1 7 1 1 | 7 13 | (-) 187 | -0.008167 | | 1 1 3 2 | 2 1 1 1 | 9 7 | (-) 99 | 0.009016 | | 1 1 3 2 | 3 1 1 1 | 10 7 | (-) 100 | 0.006596 | | 1 1 3 2 | 4 1 1 1 | 11 7 | (-) 101 | 0.006452 | | 1 1 3 2 | 8 1 1 1 | 15 7 | (-) 105 | -0.016999 | | 1 1 3 2 | 1 2 1 1 | 8 8 | (-) 113 | 0.006855 | | 1 1 3 2 | 2 2 1 1 | 9 8 | (-) 114 | 0.013378 | | 1 1 3 2 | 3 2 1 1 | 10 8 | (-) 115 | -0.007691 | | 1 1 3 2 | 5 2 1 1 | 12 8 | (-) 117 | -0.008167 | | 1 1 3 2 | 2 3 1 1 | 9 9 | (-) 129 | -0.004879 | | 1 1 3 2 | 3 3 1 1 | 10 9 | (-) 130 | -0.010448 | | 1 1 3 2 | 5 3 1 1 | 12 9 | (-) 132 | -0.005669 | | 1 1 3 2 | 1 4 1 1 | 8 10 | (+) 143 | 0.004761 | | 1 1 3 2 | 1 4 1 1 | 8 10 | (-) 143 | -0.004879 | | 1 1 3 2 | 3 4 1 1 | 10 10 | (-) 145 | -0.010444 | | 1 1 3 2 | 4 4 1 1 | 11 10 | (-) 146 | -0.009016 | | 1 1 3 2 | 8 4 1 1 | 15 10 | (-) 150 | 0.009016 | | 1 1 3 2 | 1 5 1 1 | 8 11 | (+) 158 | 0.005884 | | 1 1 3 2 | 1 5 1 1 | 8 11 | (-) 158 | -0.010448 | | 1 1 3 2 | 2 5 1 1 | 9 11 | (+) 159 | -0.005305 | | 1 1 3 2 | 2 5 1 1 | 9 11 | (-) 159 | -0.010444 | | 1 1 3 2 | 3 5 1 1 | 10 11 | (-) 160 | -0.009178 | | 1 1 3 2 | 4 5 1 1 | 11 11 | (-) 161 | -0.006596 | | 1 1 3 2 | 8 5 1 1 | 15 11 | (-) 165 | 0.006596 | | 1 1 3 2 | 2 6 1 1 | 9 12 | (-) 174 | 0.009016 | | 1 1 3 2 | 3 6 1 1 | 10 12 | (-) 175 | 0.006596 | | 1 1 3 2 | 4 6 1 1 | 11 12 | (-) 176 | 0.016999 | | 1 1 3 2 | 8 6 1 1 | 15 12 | (-) 180 | -0.006452 | | 1 1 3 2 | 1 7 1 1 | 8 13 | (+) 188 | 0.006060 | | 1 1 3 2 | 1 7 1 1 | 8 13 | (-) 188 | -0.005669 | | 1 1 3 2 | 2 7 1 1 | 9 13 | (+) 189 | 0.006006 | | 1 1 3 2 | 3 7 1 1 | 10 13 | (+) 190 | 0.006927 | | 1 1 3 2 | 5 7 1 1 | 12 13 | (-) 192 | 0.006217 | | 4 1 1 1 | 1 3 1 1 | 1 3 | (-) 242 | 0.015709 | | 4 1 1 1 | 1 6 2 1 | 2 6 | (-) 267 | 0.004823 | | 4 1 1 1 | 1 7 1 1 | 1 7 | (+) 274 | -0.005975 | | 4 1 1 1 | 1 7 1 1 | 1 7 | (-) 274 | -0.015709 | | 4 1 1 1 | 1 8 1 1 | 1 8 | (-) 282 | 0.004823 | | 4 1 1 1 | 1 5 1 2 | 1 13 | (+) 322 | 0.004389 | | 4 1 1 1 | 1 5 1 2 | 1 13 | (-) 322 | -0.007743 | | 4 1 1 1 | 1 5 2 2 | 2 13 | (-) 323 | -0.004362 | | 4 1 1 1 | 1 7 2 2 | 2 15 | (+) 339 | 0.005792 | | 4 1 1 1 | 1 8 1 2 | 1 16 | (+) 346 | -0.004299 | | 4 1 1 1 | 1 8 1 2 | 1 16 | (-) 346 | 0.005123 | | 3 1 2 1 | 2 3 1 1 | 4 3 | (-) 245 | -0.015709 | | 3 1 2 1 | 3 6 1 1 | 5 6 | (-) 270 | -0.007560 | | 3 1 2 1 | 3 7 1 1 | 5 7 | (-) 278 | -0.017249 | | 3 1 2 1 | 3 8 1 1 | 5 8 | (-) 286 | 0.016670 | | 3 1 2 1 | 1 1 1 2 | 3 9 | (-) 292 | 0.006352 | | 3 1 2 1 | 3 1 1 2 | 5 9 | (-) 294 | 0.004220 | | 3 1 2 1 | 3 2 1 2 | 5 10 | (+) 302 | -0.005957 | | 3 1 2 1 | 3 6 1 2 | 5 14 | (-) 334 | -0.004218 | | 3 1 2 1 | 1 7 1 2 | 3 15 | (+) 340 | -0.005975 | | 3 1 2 1 | 1 7 1 2 | 3 15 | (-) 340 | -0.015709 | | 3 1 2 1 | 1 8 1 2 | 3 16 | (-) 348 | 0.004823 | | 2 1 3 1 | 2 5 1 1 | 7 5 | (-) 264 | -0.004823 | | 2 1 3 1 | 3 6 1 1 | 8 6 | (+) 273 | -0.005792 | | 2 1 3 1 | 2 7 1 1 | 7 7 | (+) 280 | 0.004299 | | 2 1 3 1 | 2 7 1 1 | 7 7 | (-) 280 | -0.005123 | | 2 1 3 1 | 3 2 1 2 | 8 10 | (+) 305 | -0.004925 | | 2 1 3 1 | 2 3 1 2 | 7 11 | (-) 312 | -0.007421 | | 2 1 3 1 | 2 6 1 2 | 7 14 | (-) 336 | 0.007560 | | 2 1 3 1 | 2 7 1 2 | 7 15 | (-) 344 | 0.017249 | | 4 2 1 2 | 1 1 2 1 | 2 17 | (-) 355 | -0.016670 | | 4 2 1 2 | 1 3 2 1 | 2 19 | (+) 371 | 0.004925 | | 3 2 2 2 | 3 1 1 1 | 5 17 | (-) 358 | -0.006352 | | 2 2 3 2 | 2 1 1 1 | 7 17 | (-) 360 | -0.004220 | | 2 2 3 2 | 2 2 1 1 | 7 18 | (+) 368 | 0.005957 | | 2 2 3 2 | 1 3 1 1 | 6 19 | (-) 375 | 0.007421 | | 3 3 2 3 | 1 2 1 1 | 3 21 | (+) 388 | -0.004389 | | 3 3 2 3 | 1 2 1 1 | 3 21 | (-) 388 | 0.007743 | | 3 3 2 3 | 2 2 1 1 | 4 21 | (-) 389 | 0.004362 | | 3 3 2 3 | 2 3 1 1 | 4 22 | (-) 397 | 0.004218 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9993 Printed all single excitations greater than 0.198886 Printed all double excitations greater than 0.004217 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= 0.803689 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.501846 13.655914 2 0.803714 21.870167 Converged root to diff. -0.000025 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -459.411993128237611 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.6559 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.4757 % Double Excitation Contribution (+/-): 0.1991 % / 99.3252 % ||T1||/||T2|| : 0.0691 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 6 | | -0.032715 | | 2 3 | 2 1 | 7 | | -0.036135 | | 3 2 | 1 1 | 3 | | 0.032715 | | 3 2 | 2 1 | 4 | | 0.036135 | +-----------------------------------------------------------------------------+ | 4 1 2 2 | 1 2 1 1 | 7 8 | (-) 112 | -0.964585 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9670 Printed all single excitations greater than 0.013794 Printed all double excitations greater than 0.199524 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 21.8702 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1867 % Double Excitation Contribution (+/-): 0.1045 % / 0.7088 % ||T1||/||T2|| : 11.0433 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 6 | | 0.703021 | | 3 2 | 1 1 | 3 | | 0.703021 | +-----------------------------------------------------------------------------+ | 1 2 3 1 | 8 1 1 1 | 15 1 | (-) 15 | -0.019280 | | 3 1 1 2 | 1 1 1 1 | 1 7 | (-) 91 | 0.019280 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9946 Printed all single excitations greater than 0.199185 Printed all double excitations greater than 0.018037 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.501846 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.515976 14.040429 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.515976 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.515410 14.025022 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.515410 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.515433 14.025640 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 -459.700274215365482 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.0256 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.5415 % Double Excitation Contribution (+/-): 0.2078 % / 99.2507 % ||T1||/||T2|| : 0.0738 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 6 | | -0.036209 | | 2 3 | 2 1 | 7 | | -0.037333 | | 3 2 | 1 1 | 3 | | 0.036209 | | 3 2 | 2 1 | 4 | | 0.037333 | +-----------------------------------------------------------------------------+ | 4 1 2 2 | 1 2 1 1 | 7 8 | (-) 112 | -0.962137 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9649 Printed all single excitations greater than 0.014717 Printed all double excitations greater than 0.199458 ******************************************************************************* ******************************************************************************* * * * * * SUMMARY OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* Total SCF energy: -460.0414809343 Total MP2 energy: -460.1936124879 Total CC2 energy: -460.1944426274 +=============================================================================+ | sym. | Exci. | CC2 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.3827438 | 10.41499 | 84002.554 | 97.67 | | ^1A1 | 2 | 0.7132639 | 19.40890 | 156543.334 | 89.87 | | ^1A1 | 3 | 0.8018109 | 21.81839 | 175977.161 | 95.73 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.2048162 | 5.57333 | 44951.959 | 99.64 | | ^3A1 | 2 | 0.6542223 | 17.80229 | 143585.193 | 98.73 | | ^3A1 | 3 | 0.7066715 | 19.22951 | 155096.457 | 99.45 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.1894536 | 5.15530 | 41580.264 | 96.06 | | ^1B1 | 2 | 0.6652165 | 18.10146 | 145998.147 | 94.43 | | ^1B1 | 3 | 0.8214328 | 22.35232 | 180283.661 | 97.76 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.1673618 | 4.55415 | 36731.678 | 99.07 | | ^3B1 | 2 | 0.6534781 | 17.78204 | 143421.857 | 98.24 | | ^3B1 | 3 | 0.7854282 | 21.37259 | 172381.572 | 99.36 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.1894536 | 5.15530 | 41580.264 | 96.06 | | ^1B2 | 2 | 0.6652165 | 18.10146 | 145998.147 | 94.43 | | ^1B2 | 3 | 0.8214328 | 22.35232 | 180283.661 | 97.76 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.1673618 | 4.55415 | 36731.678 | 99.07 | | ^3B2 | 2 | 0.6534781 | 17.78204 | 143421.857 | 98.24 | | ^3B2 | 3 | 0.7854282 | 21.37259 | 172381.572 | 99.36 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.8496609 | 23.12045 | 186479.021 | 98.47 | | ^1A2 | 2 | 0.8506853 | 23.14832 | 186703.836 | 98.34 | | ^1A2 | 3 | 0.9613111 | 26.15861 | 210983.408 | 98.16 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.8114919 | 22.08182 | 178101.887 | 99.61 | | ^3A2 | 2 | 0.8527194 | 23.20368 | 187150.275 | 99.52 | | ^3A2 | 3 | 0.9213993 | 25.07255 | 202223.770 | 99.57 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -459.8116988236 2 ^1A1 -459.4811787113 3 ^1A1 -459.3926316793 1 ^3A1 -459.9896264317 2 ^3A1 -459.5402203425 3 ^3A1 -459.4877711675 1 ^1B1 -460.0049890034 2 ^1B1 -459.5292261192 3 ^1B1 -459.3730098206 1 ^3B1 -460.0270807869 2 ^3B1 -459.5409645583 3 ^3B1 -459.4090143874 1 ^1B2 -460.0049890034 2 ^1B2 -459.5292261192 3 ^1B2 -459.3730098206 1 ^3B2 -460.0270807869 2 ^3B2 -459.5409645583 3 ^3B2 -459.4090143874 1 ^1A2 -459.3447816817 2 ^1A2 -459.3437573480 3 ^1A2 -459.2331314792 1 ^3A2 -459.3829507150 2 ^3A2 -459.3417232225 3 ^3A2 -459.2730433249 Total SCF energy: -460.0414809343 Total RSTAR energy: -460.1944426274 Total CCSD energy: -460.2125217462 +=============================================================================+ | sym. | Exci. | CCSD Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.3809003 | 10.36483 | 83597.959 | 95.19 | | ^1A1 | 2 | 0.6101998 | 16.60438 | 133923.371 | 57.38 | | ^1A1 | 3 | 0.7094199 | 19.30430 | 155699.672 | 12.25 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.2070485 | 5.63408 | 45441.897 | 99.49 | | ^3A1 | 2 | 0.6204230 | 16.88257 | 136167.116 | 96.13 | | ^3A1 | 3 | 0.7060295 | 19.21204 | 154955.568 | 99.03 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.1801533 | 4.90222 | 39539.073 | 90.95 | | ^1B1 | 2 | 0.6321896 | 17.20275 | 138749.574 | 25.32 | | ^1B1 | 3 | 0.6692481 | 18.21117 | 146882.985 | 63.36 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.1627345 | 4.42823 | 35716.090 | 98.09 | | ^3B1 | 2 | 0.5863810 | 15.95624 | 128695.759 | 26.80 | | ^3B1 | 3 | 0.6527405 | 17.76197 | 143259.970 | 96.02 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.1801533 | 4.90222 | 39539.073 | 90.95 | | ^1B2 | 2 | 0.6321896 | 17.20275 | 138749.574 | 25.32 | | ^1B2 | 3 | 0.6692481 | 18.21117 | 146882.985 | 63.36 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.1627345 | 4.42823 | 35716.090 | 98.09 | | ^3B2 | 2 | 0.5863810 | 15.95624 | 128695.759 | 26.80 | | ^3B2 | 3 | 0.6527405 | 17.76197 | 143259.970 | 96.02 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.6570847 | 17.88018 | 144213.418 | 0.47 | | ^1A2 | 2 | 0.8415804 | 22.90057 | 184705.556 | 96.74 | | ^1A2 | 3 | 0.8450055 | 22.99377 | 185457.268 | 96.78 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.6015498 | 16.36900 | 132024.925 | 1.28 | | ^3A2 | 2 | 0.8062957 | 21.94042 | 176961.448 | 99.27 | | ^3A2 | 3 | 0.8443642 | 22.97632 | 185316.524 | 99.03 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -459.8316214142 2 ^1A1 -459.6023219619 3 ^1A1 -459.5031018366 1 ^3A1 -460.0054732277 2 ^3A1 -459.5920987079 3 ^3A1 -459.5064922247 1 ^1B1 -460.0323684711 2 ^1B1 -459.5803321641 3 ^1B1 -459.5432736185 1 ^3B1 -460.0497872664 2 ^3B1 -459.6261407185 3 ^3B1 -459.5597812885 1 ^1B2 -460.0323684711 2 ^1B2 -459.5803321641 3 ^1B2 -459.5432736185 1 ^3B2 -460.0497872664 2 ^3B2 -459.6261407185 3 ^3B2 -459.5597812885 1 ^1A2 -459.5554370590 2 ^1A2 -459.3709413043 3 ^1A2 -459.3675162499 1 ^3A2 -459.6109719201 2 ^3A2 -459.4062260567 3 ^3A2 -459.3681575270 Total SCF energy: -460.0414809343 Total RSTAR energy: -460.2125217462 Total CC3 energy: -460.2157070167 +=============================================================================+ | sym. | Exci. | CC3 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.3772400 | 10.26522 | 82794.600 | 94.52 | | ^1A1 | 2 | 0.5688627 | 15.47954 | 124850.921 | 35.28 | | ^1A1 | 3 | 0.6611860 | 17.99179 | 145113.552 | 26.76 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.2076462 | 5.65034 | 45573.062 | 99.46 | | ^3A1 | 2 | 0.6156447 | 16.75254 | 135118.395 | 95.35 | | ^3A1 | 3 | 0.7046527 | 19.17457 | 154653.385 | 98.90 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.1754137 | 4.77325 | 38498.852 | 89.21 | | ^1B1 | 2 | 0.5868075 | 15.96784 | 128789.354 | 11.49 | | ^1B1 | 3 | 0.6571142 | 17.88099 | 144219.893 | 85.22 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.1594421 | 4.33864 | 34993.489 | 97.72 | | ^3B1 | 2 | 0.5364729 | 14.59817 | 117742.186 | 23.04 | | ^3B1 | 3 | 0.6464677 | 17.59128 | 141883.268 | 96.58 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.1754137 | 4.77325 | 38498.852 | 89.21 | | ^1B2 | 2 | 0.5868075 | 15.96784 | 128789.354 | 11.49 | | ^1B2 | 3 | 0.6571142 | 17.88099 | 144219.893 | 85.22 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.1594421 | 4.33864 | 34993.489 | 97.72 | | ^3B2 | 2 | 0.5364729 | 14.59817 | 117742.186 | 23.04 | | ^3B2 | 3 | 0.6464677 | 17.59128 | 141883.268 | 96.58 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.5694143 | 15.49455 | 124971.991 | 0.20 | | ^1A2 | 2 | 0.8391350 | 22.83402 | 184168.838 | 96.48 | | ^1A2 | 3 | 0.8423261 | 22.92086 | 184869.218 | 96.54 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.5154328 | 14.02564 | 113124.423 | 0.54 | | ^3A2 | 2 | 0.8037139 | 21.87017 | 176394.808 | 99.19 | | ^3A2 | 3 | 0.8417464 | 22.90509 | 184741.982 | 98.89 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -459.8384670600 2 ^1A1 -459.6468443610 3 ^1A1 -459.5545210176 1 ^3A1 -460.0080608646 2 ^3A1 -459.6000623030 3 ^3A1 -459.5110543410 1 ^1B1 -460.0402933367 2 ^1B1 -459.6288995384 3 ^1B1 -459.5585928295 1 ^3B1 -460.0562649463 2 ^3B1 -459.6792341403 3 ^3B1 -459.5692392757 1 ^1B2 -460.0402933367 2 ^1B2 -459.6288995384 3 ^1B2 -459.5585928295 1 ^3B2 -460.0562649463 2 ^3B2 -459.6792341403 3 ^3B2 -459.5692392757 1 ^1A2 -459.6462927237 2 ^1A2 -459.3765720403 3 ^1A2 -459.3733808729 1 ^3A2 -459.7002742154 2 ^3A2 -459.4119931282 3 ^3A2 -459.3739606015 1 a.u. = 27.21138 eV. 1 a.u. = 219474.62934 cm-1. ******************************************************************************* ******************************************************************************* * * * * * END OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* CPU and wall time for CC : 166.201 68.581 Date and time (Linux) : Thu Jan 16 08:12:35 2020 Host name : nazare094.cluster .-------------------------------------. | End of Coupled Cluster Section (CC) | `-------------------------------------' Total CPU time used in DALTON: 2 minutes 46 seconds Total wall time used in DALTON: 1 minute 9 seconds Date and time (Linux) : Thu Jan 16 08:12:35 2020 Host name : nazare094.cluster