************************************************************************ *************** 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) : Wed Oct 9 15:36:35 2019 Host name : nazare079.cluster * Work memory size : 6400000000 = 47.684 gigabytes. * Directories for basis set searches: 1) /home/CEISAM/jacquemin-d/TITOU/BF/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 2 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=5.0 Atoms=1 B 0.0000000 0.0000000000 0.000 Charge=9.0 Atoms=1 F 0.00000000 0.0000000000 1.300 ******************************************************************* *********** Output from DALTON general input processing *********** ******************************************************************* -------------------------------------------------------------------------------- Overall default print level: 0 Print level for DALTON.STAT: 1 HERMIT 1- and 2-electron integral sections will be executed "Old" integral transformation used (limited to max 255 basis functions) Wave function sections will be executed (SIRIUS module) -------------------------------------------------------------------------------- **************************************************************************** *************** Output of molecule and basis set information *************** **************************************************************************** The two title cards from your ".mol" input: ------------------------------------------------------------------------ 1: CO/Scan 2: Dalton Run w/o symmetry ------------------------------------------------------------------------ Atomic type no. 1 -------------------- Nuclear charge: 5.00000 Number of symmetry independent centers: 1 Number of basis sets to read; 2 Basis set file used for this atomic type with Z = 5 : "/home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis/cc-pVDZ" Atomic type no. 2 -------------------- Nuclear charge: 9.00000 Number of symmetry independent centers: 1 Number of basis sets to read; 2 Basis set file used for this atomic type with Z = 9 : "/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 ---------------------------- 9 : 0.00000000 0.00000000 0.47694734 Isotope 1 5 : 0.00000000 0.00000000 -0.82305266 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 --------------- B 11.009305 F 18.998403 Total mass: 30.007708 amu Natural abundance: 80.100 % 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 ---------------------------------------------------------------------- B 1 5.0000 27 15 [9s4p1d|3s2p1d] F 1 9.0000 27 15 [9s4p1d|3s2p1d] ---------------------------------------------------------------------- total: 2 14.0000 54 30 ---------------------------------------------------------------------- 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 B : 1 x 0.0000000000 2 y 0.0000000000 3 z -0.8230526603 F : 4 x 0.0000000000 5 y 0.0000000000 6 z 0.4769473397 Symmetry Coordinates -------------------- Number of coordinates in each symmetry: 2 2 2 0 Symmetry A1 ( 1) 1 B z 3 2 F z 6 Symmetry B1 ( 2) 3 B x 1 4 F x 4 Symmetry B2 ( 3) 5 B y 2 6 F y 5 Interatomic separations (in Angstrom): -------------------------------------- B F ------ ------ B : 0.000000 F : 0.687930 0.000000 Max interatomic separation is 0.6879 Angstrom ( 1.3000 Bohr) between atoms 2 and 1, "F " and "B ". Min YX interatomic separation is 0.6879 Angstrom ( 1.3000 Bohr) @ WARNING: Number of short HX and YX bond lengths: 0 1 @ WARNING: If not intentional, maybe your coordinates were in Angstrom, @ WARNING: but "Angstrom" was not specified in .mol file Bond distances (Angstrom): -------------------------- atom 1 atom 2 distance ------ ------ -------- bond distance: F B 0.687930 Principal moments of inertia (u*A**2) and principal axes -------------------------------------------------------- IA 0.000000 0.000000 0.000000 1.000000 IB 3.298627 0.000000 1.000000 0.000000 IC 3.298627 1.000000 0.000000 0.000000 Rotational constants -------------------- @ The molecule is linear. B = 153208.92 MHz ( 5.110499 cm-1) @ Nuclear repulsion energy : 34.615384615385 Hartree Symmetry Orbitals ----------------- Number of orbitals in each symmetry: 16 6 6 2 Symmetry A1 ( 1) 1 B s 1 2 B s 2 3 B s 3 4 B pz 6 5 B pz 9 6 B dxx 10 7 B dyy 13 8 B dzz 15 9 F s 16 10 F s 17 11 F s 18 12 F pz 21 13 F pz 24 14 F dxx 25 15 F dyy 28 16 F dzz 30 Symmetry B1 ( 2) 17 B px 4 18 B px 7 19 B dxz 12 20 F px 19 21 F px 22 22 F dxz 27 Symmetry B2 ( 3) 23 B py 5 24 B py 8 25 B dyz 14 26 F py 20 27 F py 23 28 F dyz 29 Symmetry A2 ( 4) 29 B dxy 11 30 F dxy 26 Symmetries of electric field: B1 (2) B2 (3) A1 (1) Symmetries of magnetic field: B2 (3) B1 (2) A2 (4) .---------------------------------------. | Starting in Integral Section (HERMIT) | `---------------------------------------' *************************************************************************************** ****************** Output from **INTEGRALS input processing (HERMIT) ****************** *************************************************************************************** ************************************************************************* ****************** Output from HERMIT input processing ****************** ************************************************************************* Default print level: 1 * Nuclear model: Point charge Calculation of one- and two-electron Hamiltonian integrals. The following one-electron property integrals are calculated as requested: - overlap integrals - dipole length integrals - Geometrical derivatives of overlap integrals - Geometrical derivatives of one-electron Hamiltonian integrals Center of mass (bohr): 0.000000000000 0.000000000000 0.000000000000 Operator center (bohr): 0.000000000000 0.000000000000 0.000000000000 Gauge origin (bohr): 0.000000000000 0.000000000000 0.000000000000 Dipole origin (bohr): 0.000000000000 0.000000000000 0.000000000000 ************************************************************************ ************************** Output from HERINT ************************** ************************************************************************ Nuclear contribution to dipole moments -------------------------------------- au Debye C m (/(10**-30) z 0.17726276 0.45055695 1.50289623 Threshold for neglecting two-electron integrals: 1.00D-12 HERMIT - Number of two-electron integrals written: 28697 ( 26.5% ) HERMIT - Megabytes written: 0.330 Total CPU time used in HERMIT: 0.09 seconds Total wall time used in HERMIT: 0.11 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: 6 2 2 0 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 -26.393356 -7.861911 -1.777043 -0.734880 -0.313903 -0.104006 Huckel EWMO eigenvalues for symmetry : 2 -0.848259 -0.191641 Huckel EWMO eigenvalues for symmetry : 3 -0.848259 -0.191641 ********************************************************************** *SIRIUS* a direct, restricted step, second order MCSCF program * ********************************************************************** Date and time (Linux) : Wed Oct 9 15:36:35 2019 Host name : nazare079.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 14 @ 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 30 | 16 6 6 2 @ Number of basis functions 30 | 16 6 6 2 ** Automatic occupation of RHF orbitals ** -- Initial occupation of symmetries is determined from extended Huckel guess. -- Initial occupation of symmetries is : @ Occupied SCF orbitals 7 | 5 1 1 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 14 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 -121.661200636 4.52D+00 -1.22D+02 5 1 1 0 Virial theorem: -V/T = 1.959075 @ MULPOP B -0.23; F 0.23; 1 Level shift: doubly occupied orbital energies shifted by -2.00D-01 ----------------------------------------------------------------------------- @ 2 -122.413000325 1.40D+00 -7.52D-01 5 1 1 0 Virial theorem: -V/T = 1.924495 @ MULPOP B -0.65; F 0.65; 2 Level shift: doubly occupied orbital energies shifted by -1.00D-01 ----------------------------------------------------------------------------- @ 3 -122.475321216 2.97D-01 -6.23D-02 5 1 1 0 Virial theorem: -V/T = 1.943994 @ MULPOP B -0.96; F 0.96; 3 Level shift: doubly occupied orbital energies shifted by -2.50D-02 ----------------------------------------------------------------------------- @ 4 -122.480752115 6.13D-02 -5.43D-03 5 1 1 0 Virial theorem: -V/T = 1.941491 @ MULPOP B -0.95; F 0.95; ----------------------------------------------------------------------------- @ 5 -122.481142114 1.38D-02 -3.90D-04 5 1 1 0 Virial theorem: -V/T = 1.941757 @ MULPOP B -0.97; F 0.97; ----------------------------------------------------------------------------- @ 6 -122.481174578 2.44D-03 -3.25D-05 5 1 1 0 Virial theorem: -V/T = 1.941692 @ MULPOP B -0.98; F 0.98; ----------------------------------------------------------------------------- @ 7 -122.481175621 4.06D-04 -1.04D-06 5 1 1 0 Virial theorem: -V/T = 1.941707 @ MULPOP B -0.98; F 0.98; ----------------------------------------------------------------------------- @ 8 -122.481175644 4.71D-05 -2.33D-08 5 1 1 0 Virial theorem: -V/T = 1.941704 @ MULPOP B -0.98; F 0.98; ----------------------------------------------------------------------------- @ 9 -122.481175645 3.54D-06 -2.50D-10 5 1 1 0 Virial theorem: -V/T = 1.941704 @ MULPOP B -0.98; F 0.98; ----------------------------------------------------------------------------- @ 10 -122.481175645 4.34D-07 -9.09D-13 5 1 1 0 @ *** DIIS converged in 10 iterations ! @ Converged SCF energy, gradient: -122.481175644624 4.34D-07 - total time used in SIRFCK : 0.00 seconds *** SCF orbital energy analysis *** Only the 20 lowest virtual orbital energies printed in each symmetry. Number of electrons : 14 Orbital occupations : 5 1 1 0 Sym Hartree-Fock orbital energies 1 A1 -26.49516409 -7.78634276 -1.93953135 -0.98758709 -0.34309398 0.22812508 0.43677685 0.88121312 0.97307586 1.48517121 1.71628261 2.45909021 3.84250312 3.91167336 6.82823729 8.08793498 2 B1 -1.08465291 0.19648742 0.63864994 1.28463026 1.47181119 4.42683843 3 B2 -1.08465291 0.19648742 0.63864994 1.28463026 1.47181119 4.42683843 4 A2 0.88121312 3.84250312 E(LUMO) : 0.19648742 au (symmetry 2) - E(HOMO) : -0.34309398 au (symmetry 1) ------------------------------------------ gap : 0.53958140 au --- Writing SIRIFC interface file CPU and wall time for SCF : 0.032 0.008 .-----------------------------------. | --- Final results from SIRIUS --- | `-----------------------------------' @ Spin multiplicity: 1 @ Spatial symmetry: 1 ( irrep A1 in C2v ) @ Total charge of molecule: 0 @ Final HF energy: -122.481175644624 @ Nuclear repulsion: 34.615384615385 @ Electronic energy: -157.096560260008 @ Final gradient norm: 0.000000434432 Date and time (Linux) : Wed Oct 9 15:36:35 2019 Host name : nazare079.cluster INFO: Sorry, plot of MOs with Molden is only implemented for spherical GTOs File label for MO orbitals: 9Oct19 FOCKDIIS (Only coefficients > 0.0100 are printed.) Molecular orbitals for symmetry species 1 (A1 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 B :s -0.0016 1.0016 0.0580 0.0141 0.0393 -0.0591 -0.0879 2 B :s -0.0044 0.0716 -0.8021 -0.7654 -0.5306 -0.2363 -0.7422 3 B :s 0.0016 -0.0442 0.4739 0.5058 -0.3653 1.2442 2.2309 4 B :pz -0.0028 0.0445 -0.5918 -0.7314 0.5412 0.2376 1.0121 5 B :pz 0.0015 -0.0217 0.2982 0.3872 -0.1021 1.0016 -1.1344 6 B :dxx 0.0007 -0.0002 0.0142 0.0092 -0.0087 -0.0854 -0.2581 7 B :dyy 0.0007 -0.0002 0.0142 0.0092 -0.0087 -0.0854 -0.2581 8 B :dzz -0.0000 0.0068 -0.0599 -0.0718 0.0384 0.0025 -0.2571 9 F :s 1.0018 -0.0070 -0.0105 -0.0199 0.0146 0.0124 0.0143 10 F :s 0.0122 0.0677 -1.0526 0.0642 0.2239 -0.1995 0.1039 11 F :s -0.0042 -0.0901 0.6716 0.7706 -0.1072 -0.7843 -0.5404 12 F :pz -0.0052 -0.0596 0.2497 1.0676 -0.0404 -0.1260 -0.0473 13 F :pz 0.0031 0.0418 -0.1941 -0.2746 0.0844 -0.1044 0.4853 14 F :dxx -0.0014 -0.0035 -0.0021 0.0036 -0.0064 0.0127 0.0050 15 F :dyy -0.0014 -0.0035 -0.0021 0.0036 -0.0064 0.0127 0.0050 16 F :dzz -0.0004 0.0087 -0.0206 -0.0199 0.0169 -0.0005 -0.0198 Orbital 8 9 10 11 12 13 14 1 B :s 0.0000 0.3081 0.9469 0.0491 -0.5993 -0.0000 1.2902 2 B :s -0.0000 1.5982 4.3691 -1.0737 -1.6945 -0.0000 5.5356 3 B :s 0.0000 -0.4335 -2.5610 -1.0243 1.6677 0.0000 -3.0585 4 B :pz -0.0000 -0.0171 -0.6989 0.4053 0.9009 -0.0000 3.3529 5 B :pz 0.0000 0.4280 -0.2913 -0.3788 -0.6200 0.0000 -1.5360 6 B :dxx -0.4936 -0.4414 -0.1838 0.5468 -0.5176 0.1439 -0.3175 7 B :dyy 0.4936 -0.4414 -0.1838 0.5468 -0.5176 -0.1439 -0.3175 8 B :dzz 0.0000 0.4992 -1.0271 0.7863 0.2076 0.0000 0.4619 9 F :s 0.0000 0.0250 -0.0940 -0.2225 -0.8018 0.0000 -0.3475 10 F :s 0.0000 0.2805 -0.5551 -1.0434 -2.9916 0.0000 -1.3851 11 F :s -0.0000 -1.3638 1.1011 0.9197 4.0519 0.0000 -2.1039 12 F :pz -0.0000 -0.4208 -0.6851 -0.7968 0.5644 -0.0000 0.8983 13 F :pz 0.0000 0.2858 2.2966 0.8101 -1.5899 0.0000 -0.3284 14 F :dxx -0.0249 -0.0117 -0.0381 -0.0728 -0.0392 -0.5136 -0.2363 15 F :dyy 0.0249 -0.0117 -0.0381 -0.0728 -0.0392 0.5136 -0.2363 16 F :dzz -0.0000 0.0235 0.0250 0.0024 -0.3539 -0.0000 0.4426 Orbital 15 1 B :s 4.9131 2 B :s 15.7526 3 B :s -9.1197 4 B :pz 5.6016 5 B :pz -2.8454 6 B :dxx -0.4105 7 B :dyy -0.4105 8 B :dzz 0.0559 9 F :s 0.0582 10 F :s -0.0559 11 F :s -7.9180 12 F :pz 0.9873 13 F :pz 2.4697 14 F :dxx 0.3131 15 F :dyy 0.3131 16 F :dzz -0.3523 Molecular orbitals for symmetry species 2 (B1 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 1 B :px -0.4936 -0.1359 1.7429 1.6935 1.3196 1.9824 2 B :px 0.2438 -1.0272 -1.3459 -0.2192 -0.7236 -0.8758 3 B :dxz -0.1051 -0.0451 -0.3381 1.2526 1.2017 0.8041 4 F :px -0.9611 0.3025 -0.3207 0.6924 -1.1332 -0.0005 5 F :px 0.2665 0.2032 -0.1640 -2.8125 0.0139 -1.3980 6 F :dxz 0.0560 -0.0126 -0.0394 -0.0684 -0.0205 1.1627 Molecular orbitals for symmetry species 3 (B2 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 1 B :py -0.4936 -0.1359 1.7429 1.6935 1.3196 1.9824 2 B :py 0.2438 -1.0272 -1.3459 -0.2192 -0.7236 -0.8758 3 B :dyz -0.1051 -0.0451 -0.3381 1.2526 1.2017 0.8041 4 F :py -0.9611 0.3025 -0.3207 0.6924 -1.1332 -0.0005 5 F :py 0.2665 0.2032 -0.1640 -2.8125 0.0139 -1.3980 6 F :dyz 0.0560 -0.0126 -0.0394 -0.0684 -0.0205 1.1627 Molecular orbitals for symmetry species 4 (A2 ) ------------------------------------------------ Orbital 1 2 1 B :dxy -0.9872 -0.2878 2 F :dxy -0.0498 1.0271 Total CPU time used in SIRIUS : 0.06 seconds Total wall time used in SIRIUS : 0.01 seconds Date and time (Linux) : Wed Oct 9 15:36:35 2019 Host name : nazare079.cluster NOTE: 1 informational messages have been issued. Check output, result, and error files for "INFO". NOTE: 1 warnings have been issued. Check output, result, and error files for "WARNING". .---------------------------------------. | 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 -26.4952 Freezing HF-orbital 2 of symmetry 1 and with orbital energy -7.7863 In total frozen-core per symmetry-class: 2 0 0 0 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 43 Number of t2 amplitudes : 1894 Total number of amplitudes in ccsd : 1937 Iter. 1: Coupled cluster MP2 energy : -122.7026347859613793 Iter. 1: Coupled cluster CC2 energy : -122.7025575734187726 Iter. 2: Coupled cluster CC2 energy : -122.7036836540783469 Iter. 3: Coupled cluster CC2 energy : -122.7038193197314229 Iter. 4: Coupled cluster CC2 energy : -122.7037989796282460 Iter. 5: Coupled cluster CC2 energy : -122.7037978286930411 Iter. 6: Coupled cluster CC2 energy : -122.7037983428888879 Iter. 7: Coupled cluster CC2 energy : -122.7037983741644496 Iter. 8: Coupled cluster CC2 energy : -122.7037983623298061 Iter. 9: Coupled cluster CC2 energy : -122.7037983619885750 CC2 energy converged to within 0.10D-07 is -122.703798361989 Final 2-norm of the CC vector function: 2.92583028D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -122.4811756446 Total MP2 energy: -122.7026347860 Total CC2 energy: -122.7037983620 +--------------------------------------------+ ! 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: 1937 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 23 Start vector guessed from diagonal ... selected element no. 24 Start vector guessed from diagonal ... selected element no.*** SYMMETRY CLASS NR. 1 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3397931644 9.2462423491 2 0.5404074486 14.7052347143 3 0.7999733599 21.7683824528 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -122.364005197562918 @@ 1 2 -122.163390913369938 @@ 1 3 -121.903825002131157 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.2462 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9288 % Double Excitation Contribution : 2.0712 % ||T1||/||T2|| : 6.8761 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 23 | | 0.988276 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 3 3 | 23 23 | 276 | 0.054267 | | 1 1 1 1 | 2 1 3 3 | 24 23 | 299 | 0.088750 | | 1 1 1 1 | 4 1 3 3 | 26 23 | 348 | -0.033775 | | 2 1 2 1 | 2 1 1 3 | 35 23 | 618 | -0.039159 | | 3 1 3 1 | 2 1 1 3 | 40 23 | 803 | -0.039159 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9959 Printed all single excitations greater than 0.197918 Printed all double excitations greater than 0.028783 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.7052 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6803 % Double Excitation Contribution : 1.3197 % ||T1||/||T2|| : 8.6473 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 3 | 24 | | 0.988362 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 2 3 3 | 24 24 | 300 | 0.058067 | | 2 2 1 1 | 1 1 3 3 | 11 11 | 1012 | 0.038884 | | 2 2 1 1 | 2 1 3 3 | 12 11 | 1023 | 0.023420 | | 2 2 1 1 | 2 2 3 3 | 12 12 | 1024 | -0.027506 | | 3 3 1 1 | 1 1 3 3 | 11 11 | 1418 | 0.038885 | | 3 3 1 1 | 2 1 3 3 | 12 11 | 1429 | 0.023421 | | 3 3 1 1 | 2 2 3 3 | 12 12 | 1430 | -0.027506 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9929 Printed all single excitations greater than 0.198676 Printed all double excitations greater than 0.022975 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 21.7684 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.1719 % Double Excitation Contribution : 3.8281 % ||T1||/||T2|| : 5.0123 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 | 12 | | -0.965073 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 2 | 12 12 | 78 | 0.056306 | | 1 1 1 1 | 4 1 2 2 | 15 12 | 117 | 0.039556 | | 1 1 1 1 | 2 1 3 2 | 24 12 | 288 | -0.051485 | | 2 1 2 1 | 1 1 1 2 | 34 12 | 573 | 0.054228 | | 2 1 2 1 | 4 1 1 2 | 37 12 | 678 | -0.052631 | | 3 1 3 1 | 1 1 1 2 | 39 12 | 753 | 0.054228 | | 3 1 3 1 | 4 1 1 2 | 42 12 | 873 | -0.052631 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9748 Printed all single excitations greater than 0.196135 Printed all double excitations greater than 0.039131 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 3831 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 23 Start vector guessed from diagonal ... selected element no. 24 Start vector guessed from diagonal ... selected element no. 12 SYMMETRY CLASS NR. 1 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3142842062 8.5521082864 2 0.4314185814 11.7394967738 3 0.7709835315 20.9795290953 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -122.389514155776482 @@ 1 2 -122.272379780589432 @@ 1 3 -121.932814830483977 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.5521 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.5810 % Double Excitation Contribution (+/-): 0.0809 % / 0.3381 % ||T1||/||T2|| : 15.4166 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 23 | | 0.992136 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 3 3 | 24 23 | (-) 299 | 0.032418 | | 1 1 1 1 | 4 1 3 3 | 26 23 | (-) 348 | -0.023174 | | 2 1 2 1 | 2 1 1 3 | 35 23 | (-) 618 | -0.018970 | | 3 1 3 1 | 2 1 1 3 | 40 23 | (-) 803 | -0.018970 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9933 Printed all single excitations greater than 0.199581 Printed all double excitations greater than 0.012946 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.7395 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.8401 % Double Excitation Contribution (+/-): 0.0282 % / 0.1317 % ||T1||/||T2|| : 24.9873 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 3 | 24 | | 0.993831 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 3 3 | 24 23 | (-) 299 | -0.012170 | | 1 1 1 1 | 4 2 3 3 | 26 24 | (-) 349 | -0.009699 | | 1 1 1 1 | 5 2 3 3 | 27 24 | (-) 375 | -0.008955 | | 1 1 1 1 | 6 2 3 3 | 28 24 | (-) 402 | 0.008070 | | 2 2 1 1 | 2 1 3 3 | 12 11 | (-) 1023 | -0.012453 | | 3 3 1 1 | 2 1 3 3 | 12 11 | (-) 1429 | -0.012453 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9942 Printed all single excitations greater than 0.199840 Printed all double excitations greater than 0.007998 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 20.9795 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7226 % Double Excitation Contribution (+/-): 0.4658 % / 0.8116 % ||T1||/||T2|| : 8.7912 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 12 | | 0.974898 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 3 2 | 24 12 | (-) 288 | 0.025129 | | 2 1 2 1 | 1 1 1 2 | 34 12 | (+) 573 | -0.024241 | | 2 1 2 1 | 1 1 1 2 | 34 12 | (-) 573 | -0.026762 | | 2 1 2 1 | 4 1 1 2 | 37 12 | (-) 678 | 0.026054 | | 3 1 3 1 | 1 1 1 2 | 39 12 | (+) 753 | -0.024241 | | 3 1 3 1 | 1 1 1 2 | 39 12 | (-) 753 | -0.026762 | | 3 1 3 1 | 4 1 1 2 | 42 12 | (-) 873 | 0.026054 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9773 Printed all single excitations greater than 0.198719 Printed all double excitations greater than 0.022604 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1680 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 11 Start vector guessed from diagonal ... selected element no. 12 Start vector guessed from diagonal ... selected element no.481 SYMMETRY CLASS NR. 2 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3125077275 8.5037678411 2 0.6390182452 17.3885709882 3 0.7746603614 21.0795807254 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -122.391290634504912 @@ 2 2 -122.064780116754619 @@ 2 3 -121.929138000619773 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.5038 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.6741 % Double Excitation Contribution : 2.3259 % ||T1||/||T2|| : 6.4803 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 11 | | 0.986954 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 6 1 2 | 5 17 | 453 | 0.058078 | | 2 1 1 1 | 1 6 2 2 | 6 17 | 454 | 0.096494 | | 2 1 1 1 | 3 6 2 2 | 8 17 | 456 | -0.050825 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9947 Printed all single excitations greater than 0.197660 Printed all double excitations greater than 0.030502 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.3886 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0348 % Double Excitation Contribution : 1.9652 % ||T1||/||T2|| : 7.0629 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 2 3 | 12 | | 0.985482 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 6 1 2 | 5 17 | 453 | 0.038639 | | 2 1 1 1 | 1 6 2 2 | 6 17 | 454 | 0.075415 | | 1 1 2 1 | 6 7 1 2 | 21 18 | 497 | -0.046705 | | 1 1 2 1 | 7 7 1 2 | 22 18 | 498 | -0.035349 | | 2 3 3 1 | 1 3 1 2 | 12 8 | 1328 | -0.035349 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9915 Printed all single excitations greater than 0.198025 Printed all double excitations greater than 0.028037 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 21.0796 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.9291 % Double Excitation Contribution : 4.0709 % ||T1||/||T2|| : 4.8543 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 6 | | -0.962110 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 9 1 1 | 3 9 | 227 | 0.052337 | | 2 1 1 1 | 5 9 3 1 | 15 9 | 239 | -0.047654 | | 2 1 1 1 | 2 10 1 1 | 2 10 | 254 | 0.059051 | | 2 1 1 1 | 3 10 1 1 | 3 10 | 255 | -0.040886 | | 2 1 1 1 | 5 10 1 1 | 5 10 | 257 | -0.053335 | | 1 1 2 1 | 10 9 1 1 | 25 9 | 249 | 0.067299 | | 1 1 2 1 | 11 9 1 1 | 26 9 | 250 | -0.042140 | | 4 1 3 1 | 2 9 1 1 | 28 9 | 252 | -0.054369 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9736 Printed all single excitations greater than 0.195887 Printed all double excitations greater than 0.040353 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 3332 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 11 Start vector guessed from diagonal ... selected element no. 12 Start vector guessed from diagonal ... selected element no.*** SYMMETRY CLASS NR. 2 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2380623400 6.4780058007 2 0.5459594429 14.8563121631 3 0.7650468630 20.8179841266 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -122.465736021949624 @@ 2 2 -122.157838919116244 @@ 2 3 -121.938751499028186 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.4780 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.7380 % Double Excitation Contribution (+/-): 0.0425 % / 0.2196 % ||T1||/||T2|| : 19.5096 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 11 | | 0.970928 | | 2 1 | 2 3 | 12 | | -0.228322 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 6 1 2 | 5 17 | (-) 453 | -0.011178 | | 2 1 1 1 | 1 6 2 2 | 6 17 | (-) 454 | -0.025336 | | 2 1 1 1 | 3 6 2 2 | 8 17 | (-) 456 | 0.013535 | | 1 1 2 1 | 2 6 1 2 | 17 17 | (-) 465 | 0.010884 | | 1 1 2 1 | 7 6 1 2 | 22 17 | (-) 470 | 0.012140 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9980 Printed all single excitations greater than 0.199738 Printed all double excitations greater than 0.010238 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.8563 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.7759 % Double Excitation Contribution (+/-): 0.0483 % / 0.1758 % ||T1||/||T2|| : 21.1023 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 11 | | 0.223874 | | 2 1 | 2 3 | 12 | | 0.972508 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 6 2 2 | 6 17 | (-) 454 | -0.009640 | | 1 1 2 1 | 2 6 1 2 | 17 17 | (-) 465 | 0.010695 | | 1 1 2 1 | 5 7 1 2 | 20 18 | (-) 496 | -0.014565 | | 1 1 2 1 | 6 7 1 2 | 21 18 | (-) 497 | -0.012160 | | 1 1 2 1 | 8 7 1 2 | 23 18 | (-) 499 | 0.011163 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9983 Printed all single excitations greater than 0.199776 Printed all double excitations greater than 0.009467 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 20.8180 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5246 % Double Excitation Contribution (+/-): 0.4949 % / 0.9806 % ||T1||/||T2|| : 8.1717 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 6 | | 0.966031 | | 2 1 | 2 2 | 7 | | -0.199895 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 9 1 1 | 3 9 | (-) 227 | 0.026092 | | 2 1 1 1 | 2 10 1 1 | 2 10 | (+) 254 | -0.025725 | | 2 1 1 1 | 2 10 1 1 | 2 10 | (-) 254 | 0.029291 | | 2 1 1 1 | 5 10 1 1 | 5 10 | (-) 257 | -0.026535 | | 1 1 2 1 | 10 9 1 1 | 25 9 | (-) 249 | 0.027322 | | 4 1 3 1 | 2 9 1 1 | 28 9 | (+) 252 | 0.027410 | | 4 1 3 1 | 2 9 1 1 | 28 9 | (-) 252 | -0.026761 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9891 Printed all single excitations greater than 0.198519 Printed all double excitations greater than 0.024293 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1680 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 11 Start vector guessed from diagonal ... selected element no. 12 Start vector guessed from diagonal ... selected element no.481 SYMMETRY CLASS NR. 3 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3125077275 8.5037678411 2 0.6390182452 17.3885709882 3 0.7746603614 21.0795807254 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -122.391290634504912 @@ 3 2 -122.064780116754633 @@ 3 3 -121.929138000619773 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.5038 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.6741 % Double Excitation Contribution : 2.3259 % ||T1||/||T2|| : 6.4803 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 11 | | 0.986954 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 6 1 2 | 5 17 | 453 | 0.058078 | | 3 1 1 1 | 1 6 2 2 | 6 17 | 454 | 0.096494 | | 3 1 1 1 | 3 6 2 2 | 8 17 | 456 | -0.050825 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9947 Printed all single excitations greater than 0.197660 Printed all double excitations greater than 0.030502 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.3886 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0348 % Double Excitation Contribution : 1.9652 % ||T1||/||T2|| : 7.0629 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 2 3 | 12 | | 0.985482 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 6 1 2 | 5 17 | 453 | 0.038639 | | 3 1 1 1 | 1 6 2 2 | 6 17 | 454 | 0.075415 | | 1 1 3 1 | 4 7 1 2 | 21 18 | 497 | -0.046705 | | 1 1 3 1 | 5 7 1 2 | 22 18 | 498 | 0.035349 | | 2 2 3 1 | 1 3 1 2 | 12 8 | 1328 | -0.035349 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9915 Printed all single excitations greater than 0.198025 Printed all double excitations greater than 0.028037 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 21.0796 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.9291 % Double Excitation Contribution : 4.0709 % ||T1||/||T2|| : 4.8543 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 6 | | -0.962110 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 3 9 1 1 | 3 9 | 227 | 0.052337 | | 3 1 1 1 | 5 9 3 1 | 15 9 | 239 | -0.047654 | | 3 1 1 1 | 2 10 1 1 | 2 10 | 254 | 0.067299 | | 3 1 1 1 | 3 10 1 1 | 3 10 | 255 | -0.042140 | | 3 1 1 1 | 5 10 1 1 | 5 10 | 257 | -0.054369 | | 1 1 3 1 | 8 9 1 1 | 25 9 | 249 | 0.059051 | | 1 1 3 1 | 9 9 1 1 | 26 9 | 250 | -0.040886 | | 1 1 3 1 | 11 9 1 1 | 28 9 | 252 | -0.053335 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9736 Printed all single excitations greater than 0.195887 Printed all double excitations greater than 0.040353 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 3332 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 11 Start vector guessed from diagonal ... selected element no. 12 Start vector guessed from diagonal ... selected element no.*** SYMMETRY CLASS NR. 3 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2380623400 6.4780058007 2 0.5459594429 14.8563121631 3 0.7650468630 20.8179841266 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -122.465736021949624 @@ 3 2 -122.157838919116259 @@ 3 3 -121.938751499028186 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.4780 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.7380 % Double Excitation Contribution (+/-): 0.0425 % / 0.2196 % ||T1||/||T2|| : 19.5096 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 11 | | 0.970928 | | 3 1 | 2 3 | 12 | | -0.228322 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 6 1 2 | 5 17 | (-) 453 | -0.011178 | | 3 1 1 1 | 1 6 2 2 | 6 17 | (-) 454 | -0.025336 | | 3 1 1 1 | 3 6 2 2 | 8 17 | (-) 456 | 0.013535 | | 4 1 2 1 | 2 6 1 2 | 17 17 | (-) 465 | 0.012140 | | 1 1 3 1 | 5 6 1 2 | 22 17 | (-) 470 | 0.010884 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9980 Printed all single excitations greater than 0.199738 Printed all double excitations greater than 0.010238 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.8563 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.7759 % Double Excitation Contribution (+/-): 0.0483 % / 0.1758 % ||T1||/||T2|| : 21.1023 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 11 | | 0.223874 | | 3 1 | 2 3 | 12 | | 0.972508 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 6 2 2 | 6 17 | (-) 454 | -0.009640 | | 1 1 3 1 | 5 6 1 2 | 22 17 | (-) 470 | 0.010695 | | 1 1 3 1 | 3 7 1 2 | 20 18 | (-) 496 | -0.014565 | | 1 1 3 1 | 4 7 1 2 | 21 18 | (-) 497 | -0.012160 | | 1 1 3 1 | 6 7 1 2 | 23 18 | (-) 499 | 0.011163 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9983 Printed all single excitations greater than 0.199776 Printed all double excitations greater than 0.009467 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 20.8180 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5246 % Double Excitation Contribution (+/-): 0.4949 % / 0.9806 % ||T1||/||T2|| : 8.1717 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 6 | | 0.966031 | | 3 1 | 2 2 | 7 | | -0.199895 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 3 9 1 1 | 3 9 | (-) 227 | 0.026092 | | 3 1 1 1 | 2 10 1 1 | 2 10 | (-) 254 | 0.027322 | | 3 1 1 1 | 5 10 1 1 | 5 10 | (+) 257 | 0.027410 | | 3 1 1 1 | 5 10 1 1 | 5 10 | (-) 257 | -0.026761 | | 1 1 3 1 | 8 9 1 1 | 25 9 | (-) 249 | 0.029291 | | 1 1 3 1 | 11 9 1 1 | 28 9 | (-) 252 | -0.026535 | | 2 2 3 1 | 3 1 1 3 | 14 11 | (+) 1378 | 0.025725 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9891 Printed all single excitations greater than 0.198519 Printed all double excitations greater than 0.024293 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1488 Converging for 3 roots. Start vector guessed from diagonal ... selected element no.307 Start vector guessed from diagonal ... selected element no. 5 Start vector guessed from diagonal ... selected element no. 12 SYMMETRY CLASS NR. 4 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.8722824279 23.7360122857 2 0.9036366896 24.5892051467 3 0.9040769856 24.6011862097 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -121.831515934070467 @@ 4 2 -121.800161672397010 @@ 4 3 -121.799721376418020 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 23.7360 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.0768 % Double Excitation Contribution : 8.9232 % ||T1||/||T2|| : 3.1948 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 3 | 5 | | 0.939031 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 3 | 11 11 | 291 | -0.260348 | | 3 2 1 1 | 2 1 3 3 | 12 11 | 292 | 0.065747 | | 3 2 1 1 | 1 2 3 3 | 11 12 | 319 | 0.065748 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9789 Printed all single excitations greater than 0.190868 Printed all double excitations greater than 0.059743 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 24.5892 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.2926 % Double Excitation Contribution : 3.7074 % ||T1||/||T2|| : 5.0964 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 | 12 | | 0.668203 | | 3 2 | 1 1 | 7 | | 0.668698 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 3 | 11 11 | 291 | 0.060377 | | 4 1 1 1 | 2 8 2 2 | 4 19 | 1076 | -0.044592 | | 4 1 1 1 | 1 10 1 3 | 1 32 | 1281 | 0.038922 | | 3 1 2 1 | 4 7 1 2 | 10 18 | 1066 | 0.038955 | | 3 1 2 1 | 3 8 1 2 | 9 19 | 1081 | -0.040393 | | 3 1 2 1 | 5 10 1 3 | 11 32 | 1291 | -0.040364 | | 2 1 3 1 | 5 10 1 3 | 16 32 | 1296 | -0.044563 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9527 Printed all single excitations greater than 0.196258 Printed all double excitations greater than 0.038509 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 24.6012 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.5802 % Double Excitation Contribution : 3.4198 % ||T1||/||T2|| : 5.3143 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 | 12 | | 0.680288 | | 3 2 | 1 1 | 7 | | -0.680018 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 8 2 2 | 4 19 | 1076 | 0.039361 | | 4 1 1 1 | 1 10 1 3 | 1 32 | 1281 | 0.039373 | | 3 1 2 1 | 4 7 1 2 | 10 18 | 1066 | -0.039362 | | 3 1 2 1 | 3 8 1 2 | 9 19 | 1081 | 0.039362 | | 3 1 2 1 | 5 10 1 3 | 11 32 | 1291 | -0.039378 | | 2 1 3 1 | 5 10 1 3 | 16 32 | 1296 | -0.039379 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9667 Printed all single excitations greater than 0.196550 Printed all double excitations greater than 0.036985 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 2960 Converging for 3 roots. Start vector guessed from diagonal ... selected element no.*** Start vector guessed from diagonal ... selected element no. 5 Start vector guessed from diagonal ... selected element no. 12 SYMMETRY CLASS NR. 4 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.8224523149 22.3800659359 2 0.8950751717 24.3562343927 3 0.9016753792 24.5358351761 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -121.881346047060845 @@ 4 2 -121.808723190334788 @@ 4 3 -121.802122982786273 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 22.3801 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.7662 % Double Excitation Contribution (+/-): 0.0568 % / 0.1770 % ||T1||/||T2|| : 20.6561 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 3 | 5 | | 0.951919 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 2 2 2 | 3 13 | (-) 979 | -0.012882 | | 4 1 1 1 | 2 2 2 2 | 4 13 | (-) 980 | -0.013999 | | 4 1 1 1 | 2 2 3 2 | 6 13 | (-) 982 | 0.013617 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9522 Printed all single excitations greater than 0.199766 Printed all double excitations greater than 0.009671 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 24.3562 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9275 % Double Excitation Contribution (+/-): 0.3087 % / 0.7637 % ||T1||/||T2|| : 9.6044 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 | 12 | | 0.651502 | | 3 2 | 1 1 | 7 | | 0.651620 | | 4 1 | 1 3 | 5 | | -0.306061 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 2 1 | 7 1 | (-) 7 | 0.004466 | | 3 2 1 1 | 3 1 2 1 | 8 1 | (-) 8 | 0.004407 | | 3 2 1 1 | 5 1 2 1 | 10 1 | (-) 10 | -0.005497 | | 3 2 1 1 | 1 2 1 2 | 1 7 | (-) 169 | -0.004465 | | 3 2 1 1 | 1 3 1 2 | 1 8 | (-) 197 | -0.004406 | | 3 2 1 1 | 1 5 1 2 | 1 10 | (-) 253 | 0.005497 | | 3 2 1 1 | 2 1 3 3 | 12 11 | (-) 292 | 0.011088 | | 3 2 1 1 | 1 2 3 3 | 11 12 | (-) 319 | -0.011079 | | 4 2 2 1 | 1 1 1 3 | 16 11 | (-) 296 | 0.006459 | | 1 2 3 1 | 1 1 1 1 | 18 1 | (-) 18 | -0.004500 | | 1 2 3 1 | 6 1 1 1 | 23 1 | (-) 23 | -0.005873 | | 1 2 3 1 | 10 1 1 1 | 27 1 | (-) 27 | -0.004959 | | 1 2 3 1 | 11 1 1 1 | 28 1 | (-) 28 | 0.006711 | | 1 2 3 1 | 2 1 1 3 | 19 11 | (-) 299 | -0.006018 | | 1 2 3 1 | 10 1 1 3 | 27 11 | (-) 307 | -0.012057 | | 1 2 3 1 | 10 2 1 3 | 27 12 | (-) 335 | 0.008010 | | 3 1 1 2 | 1 1 1 1 | 1 16 | (-) 421 | 0.004958 | | 3 1 1 2 | 1 1 3 1 | 11 16 | (-) 431 | 0.012057 | | 3 1 1 2 | 2 1 3 1 | 12 16 | (-) 432 | -0.008011 | | 3 1 1 2 | 1 2 1 1 | 1 17 | (-) 449 | -0.006711 | | 3 1 1 2 | 1 3 3 1 | 11 18 | (-) 487 | -0.006456 | | 3 1 1 2 | 1 5 1 1 | 1 20 | (-) 533 | -0.004499 | | 3 1 1 2 | 1 6 3 1 | 11 21 | (-) 571 | 0.006018 | | 3 1 1 2 | 1 10 1 1 | 1 25 | (-) 673 | -0.005872 | | 4 1 1 1 | 1 2 2 2 | 3 13 | (-) 979 | 0.004494 | | 4 1 1 1 | 2 2 2 2 | 4 13 | (-) 980 | 0.004828 | | 4 1 1 1 | 2 2 3 2 | 6 13 | (-) 982 | -0.004616 | | 4 1 1 1 | 1 6 2 2 | 3 17 | (+) 1043 | 0.005081 | | 4 1 1 1 | 1 6 2 2 | 3 17 | (-) 1043 | -0.006072 | | 4 1 1 1 | 2 6 3 2 | 6 17 | (+) 1046 | -0.006060 | | 4 1 1 1 | 2 6 3 2 | 6 17 | (-) 1046 | 0.005780 | | 4 1 1 1 | 1 7 1 2 | 1 18 | (+) 1057 | -0.009794 | | 4 1 1 1 | 1 7 1 2 | 1 18 | (-) 1057 | 0.010464 | | 4 1 1 1 | 2 7 1 2 | 2 18 | (+) 1058 | -0.009334 | | 4 1 1 1 | 2 7 1 2 | 2 18 | (-) 1058 | 0.010705 | | 4 1 1 1 | 1 7 2 2 | 3 18 | (+) 1059 | -0.007922 | | 4 1 1 1 | 1 7 2 2 | 3 18 | (-) 1059 | 0.007990 | | 4 1 1 1 | 2 8 2 2 | 4 19 | (-) 1076 | 0.017925 | | 4 1 1 1 | 1 8 3 2 | 5 19 | (-) 1077 | -0.010330 | | 4 1 1 1 | 2 8 3 2 | 6 19 | (-) 1078 | 0.013390 | | 4 1 1 1 | 1 10 3 2 | 5 21 | (+) 1109 | 0.005797 | | 4 1 1 1 | 1 10 3 2 | 5 21 | (-) 1109 | -0.006754 | | 4 1 1 1 | 1 9 3 3 | 5 31 | (+) 1269 | -0.010726 | | 4 1 1 1 | 1 9 3 3 | 5 31 | (-) 1269 | 0.011644 | | 4 1 1 1 | 1 10 1 3 | 1 32 | (+) 1281 | 0.011780 | | 4 1 1 1 | 1 10 1 3 | 1 32 | (-) 1281 | -0.018412 | | 4 1 1 1 | 2 10 1 3 | 2 32 | (-) 1282 | 0.005921 | | 4 1 1 1 | 1 10 2 3 | 3 32 | (+) 1283 | 0.007105 | | 4 1 1 1 | 1 10 2 3 | 3 32 | (-) 1283 | -0.005672 | | 4 1 1 1 | 2 10 2 3 | 4 32 | (+) 1284 | -0.004205 | | 4 1 1 1 | 2 10 2 3 | 4 32 | (-) 1284 | 0.005135 | | 4 1 1 1 | 2 10 3 3 | 6 32 | (+) 1286 | -0.004272 | | 4 1 1 1 | 2 10 3 3 | 6 32 | (-) 1286 | 0.007162 | | 4 1 1 1 | 1 11 1 3 | 1 33 | (-) 1297 | -0.010328 | | 4 1 1 1 | 2 11 1 3 | 2 33 | (-) 1298 | 0.013387 | | 4 1 1 1 | 1 11 2 3 | 3 33 | (-) 1299 | -0.015308 | | 3 1 2 1 | 2 6 1 2 | 8 17 | (-) 1048 | -0.004821 | | 3 1 2 1 | 3 6 1 2 | 9 17 | (+) 1049 | 0.006532 | | 3 1 2 1 | 3 6 1 2 | 9 17 | (-) 1049 | -0.005235 | | 3 1 2 1 | 3 7 1 2 | 9 18 | (+) 1065 | -0.010258 | | 3 1 2 1 | 3 7 1 2 | 9 18 | (-) 1065 | 0.007603 | | 3 1 2 1 | 4 7 1 2 | 10 18 | (+) 1066 | 0.011784 | | 3 1 2 1 | 4 7 1 2 | 10 18 | (-) 1066 | -0.018418 | | 3 1 2 1 | 5 7 1 2 | 11 18 | (-) 1067 | -0.005922 | | 3 1 2 1 | 1 8 1 2 | 7 19 | (-) 1079 | -0.015312 | | 3 1 2 1 | 3 8 1 2 | 9 19 | (-) 1081 | 0.015870 | | 3 1 2 1 | 4 8 1 2 | 10 19 | (+) 1082 | 0.006963 | | 3 1 2 1 | 4 8 1 2 | 10 19 | (-) 1082 | -0.008755 | | 3 1 2 1 | 5 8 1 2 | 11 19 | (+) 1083 | -0.011642 | | 3 1 2 1 | 5 8 1 2 | 11 19 | (-) 1083 | 0.011862 | | 3 1 2 1 | 1 10 1 2 | 7 21 | (+) 1111 | -0.004645 | | 3 1 2 1 | 4 8 1 3 | 10 30 | (+) 1258 | 0.005080 | | 3 1 2 1 | 4 8 1 3 | 10 30 | (-) 1258 | -0.006071 | | 3 1 2 1 | 2 9 1 3 | 8 31 | (+) 1272 | -0.009792 | | 3 1 2 1 | 2 9 1 3 | 8 31 | (-) 1272 | 0.010462 | | 3 1 2 1 | 3 9 1 3 | 9 31 | (+) 1273 | -0.009332 | | 3 1 2 1 | 3 9 1 3 | 9 31 | (-) 1273 | 0.010703 | | 3 1 2 1 | 4 9 1 3 | 10 31 | (+) 1274 | -0.007920 | | 3 1 2 1 | 4 9 1 3 | 10 31 | (-) 1274 | 0.007988 | | 3 1 2 1 | 5 10 1 3 | 11 32 | (-) 1291 | 0.015869 | | 2 1 3 1 | 3 6 1 2 | 14 17 | (+) 1054 | -0.010726 | | 2 1 3 1 | 3 6 1 2 | 14 17 | (-) 1054 | 0.011645 | | 2 1 3 1 | 1 7 1 2 | 12 18 | (+) 1068 | 0.007106 | | 2 1 3 1 | 1 7 1 2 | 12 18 | (-) 1068 | -0.005672 | | 2 1 3 1 | 2 7 1 2 | 13 18 | (+) 1069 | -0.004206 | | 2 1 3 1 | 2 7 1 2 | 13 18 | (-) 1069 | 0.005136 | | 2 1 3 1 | 4 7 1 2 | 15 18 | (+) 1071 | -0.004273 | | 2 1 3 1 | 4 7 1 2 | 15 18 | (-) 1071 | 0.007164 | | 2 1 3 1 | 1 8 1 2 | 12 19 | (+) 1084 | 0.015159 | | 2 1 3 1 | 1 8 1 2 | 12 19 | (-) 1084 | -0.013878 | | 2 1 3 1 | 2 8 1 3 | 13 30 | (+) 1261 | -0.006059 | | 2 1 3 1 | 2 8 1 3 | 13 30 | (-) 1261 | 0.005779 | | 2 1 3 1 | 4 8 1 3 | 15 30 | (-) 1263 | -0.004820 | | 2 1 3 1 | 5 8 1 3 | 16 30 | (+) 1264 | 0.006531 | | 2 1 3 1 | 5 8 1 3 | 16 30 | (-) 1264 | -0.005235 | | 2 1 3 1 | 5 9 1 3 | 16 31 | (+) 1280 | -0.010251 | | 2 1 3 1 | 5 9 1 3 | 16 31 | (-) 1280 | 0.007598 | | 2 1 3 1 | 1 10 1 3 | 12 32 | (-) 1292 | -0.008753 | | 2 1 3 1 | 2 10 1 3 | 13 32 | (-) 1293 | 0.011859 | | 2 1 3 1 | 3 10 1 3 | 14 32 | (-) 1294 | -0.013874 | | 2 1 3 1 | 5 10 1 3 | 16 32 | (-) 1296 | 0.017924 | | 4 2 1 2 | 2 2 3 1 | 6 35 | (+) 1334 | -0.006962 | | 4 2 1 2 | 1 5 1 1 | 1 38 | (+) 1377 | 0.011639 | | 2 2 3 2 | 1 1 1 1 | 12 34 | (+) 1324 | 0.005797 | | 2 2 3 2 | 1 1 1 1 | 12 34 | (-) 1324 | -0.006753 | | 2 2 3 2 | 3 1 1 1 | 14 34 | (+) 1326 | -0.004644 | | 2 3 3 3 | 1 2 1 1 | 12 40 | (+) 1420 | -0.015155 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9756 Printed all single excitations greater than 0.198925 Printed all double excitations greater than 0.004142 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 24.5358 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3899 % Double Excitation Contribution (+/-): 0.3671 % / 1.2430 % ||T1||/||T2|| : 7.8172 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 | 12 | | 0.686205 | | 3 2 | 1 1 | 7 | | -0.686018 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 3 | 11 11 | (-) 291 | 0.060761 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9722 Printed all single excitations greater than 0.198383 Printed all double excitations greater than 0.025378 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 43 Number of t2 amplitudes : 1894 Total number of amplitudes in ccsd : 1937 Iter. 1: Coupled cluster RSTAR energy : -122.7037983619885750 Iter. 1: Coupled cluster CCSD energy : -122.7120651099594966 Iter. 2: Coupled cluster CCSD energy : -122.7162691979961124 Iter. 3: Coupled cluster CCSD energy : -122.7161468386703973 Iter. 4: Coupled cluster CCSD energy : -122.7161453477868207 Iter. 5: Coupled cluster CCSD energy : -122.7161443807615200 Iter. 6: Coupled cluster CCSD energy : -122.7161417239855865 Iter. 7: Coupled cluster CCSD energy : -122.7161418431579847 Iter. 8: Coupled cluster CCSD energy : -122.7161418715698318 Iter. 9: Coupled cluster CCSD energy : -122.7161418692303698 CCSD energy converged to within 0.10D-07 is -122.716141869230 Final 2-norm of the CC vector function: 5.78193545D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -122.4811756446 Total RSTAR energy: -122.7037983620 Total CCSD energy: -122.7161418692 +--------------------------------------------+ ! 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: 1937 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 0.3383102125 9.2058891741 2 0.5354253474 14.5696648435 3 0.7252107094 19.7339872462 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -122.377831656744902 @@ 1 2 -122.180716521842442 @@ 1 3 -121.990931159846966 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.2059 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.2765 % Double Excitation Contribution : 3.7235 % ||T1||/||T2|| : 5.0850 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 23 | | 0.979897 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 3 3 | 23 23 | 276 | 0.062470 | | 1 1 1 1 | 2 1 3 3 | 24 23 | 299 | 0.127320 | | 1 1 1 1 | 4 1 3 3 | 26 23 | 348 | -0.061190 | | 2 1 2 1 | 2 1 1 3 | 35 23 | 618 | -0.049327 | | 3 1 3 1 | 2 1 1 3 | 40 23 | 803 | -0.049327 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9944 Printed all single excitations greater than 0.196241 Printed all double excitations greater than 0.038592 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.5697 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.7093 % Double Excitation Contribution : 3.2907 % ||T1||/||T2|| : 5.4211 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 3 | 24 | | 0.978393 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 2 3 3 | 24 24 | 300 | 0.098091 | | 2 2 1 1 | 1 1 3 3 | 11 11 | 1012 | 0.070008 | | 2 2 1 1 | 2 2 3 3 | 12 12 | 1024 | -0.054115 | | 3 3 1 1 | 1 1 3 3 | 11 11 | 1418 | 0.070007 | | 3 3 1 1 | 2 2 3 3 | 12 12 | 1430 | -0.054115 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9912 Printed all single excitations greater than 0.196682 Printed all double excitations greater than 0.036280 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.7340 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 6.0205 % Double Excitation Contribution : 93.9795 % ||T1||/||T2|| : 0.2531 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 3 | 24 | | 0.108647 | | 1 1 | 4 3 | 26 | | 0.141034 | | 2 2 | 1 1 | 34 | | -0.113989 | | 3 3 | 1 1 | 39 | | -0.114004 | +-----------------------------------------------------------------------------+ | 2 2 1 1 | 1 1 3 3 | 11 11 | 1012 | -0.555257 | | 2 2 1 1 | 2 1 3 3 | 12 11 | 1023 | 0.376250 | | 3 3 1 1 | 1 1 3 3 | 11 11 | 1418 | -0.555332 | | 3 3 1 1 | 2 1 3 3 | 12 11 | 1429 | 0.376302 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9785 Printed all single excitations greater than 0.049074 Printed all double excitations greater than 0.193886 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 3831 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 0.3150722343 8.5735516221 2 0.4353823789 11.8473571893 3 0.7760664054 21.1178411305 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -122.401069634905397 @@ 1 2 -122.280759490375985 @@ 1 3 -121.940075463803709 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.5736 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2618 % Double Excitation Contribution (+/-): 0.0882 % / 0.6500 % ||T1||/||T2|| : 11.5959 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 23 | | 0.990795 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 3 3 | 24 23 | (-) 299 | 0.049274 | | 1 1 1 1 | 4 1 3 3 | 26 23 | (-) 348 | -0.033467 | | 2 1 2 1 | 2 1 1 3 | 35 23 | (-) 618 | -0.024739 | | 3 1 3 1 | 2 1 1 3 | 40 23 | (-) 803 | -0.024739 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9932 Printed all single excitations greater than 0.199260 Printed all double excitations greater than 0.017184 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.8474 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.6375 % Double Excitation Contribution (+/-): 0.0315 % / 0.3310 % ||T1||/||T2|| : 16.5791 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 3 | 24 | | 0.992940 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 3 3 | 24 23 | (-) 299 | -0.022137 | | 1 1 1 1 | 4 2 3 3 | 26 24 | (-) 349 | -0.015108 | | 2 2 1 1 | 2 1 3 3 | 12 11 | (-) 1023 | -0.025087 | | 3 3 1 1 | 2 1 3 3 | 12 11 | (-) 1429 | -0.025087 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9939 Printed all single excitations greater than 0.199637 Printed all double excitations greater than 0.012042 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 21.1178 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6682 % Double Excitation Contribution (+/-): 0.4208 % / 0.9110 % ||T1||/||T2|| : 8.6074 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 | 12 | | 0.972807 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 3 2 | 24 12 | (+) 288 | 0.030042 | | 1 1 1 1 | 2 1 3 2 | 24 12 | (-) 288 | 0.035173 | | 2 1 2 1 | 1 1 1 2 | 34 12 | (-) 573 | -0.023396 | | 2 1 2 1 | 4 1 1 2 | 37 12 | (-) 678 | 0.025237 | | 3 1 3 1 | 1 1 1 2 | 39 12 | (-) 753 | -0.023396 | | 3 1 3 1 | 4 1 1 2 | 42 12 | (-) 873 | 0.025237 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9751 Printed all single excitations greater than 0.198664 Printed all double excitations greater than 0.023081 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1680 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 0.3086350630 8.3983872810 2 0.6310990423 17.1730785147 3 0.7815977636 21.2683570427 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -122.407506806192117 @@ 2 2 -122.085042826926554 @@ 2 3 -121.934544105641919 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.3984 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.2722 % Double Excitation Contribution : 4.7278 % ||T1||/||T2|| : 4.4890 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 11 | | 0.974740 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 6 1 2 | 5 17 | 453 | 0.075885 | | 2 1 1 1 | 1 6 2 2 | 6 17 | 454 | 0.150267 | | 2 1 1 1 | 3 6 2 2 | 8 17 | 456 | -0.079214 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9923 Printed all single excitations greater than 0.195215 Printed all double excitations greater than 0.043487 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.1731 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.7829 % Double Excitation Contribution : 7.2171 % ||T1||/||T2|| : 3.5855 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 2 3 | 12 | | 0.958213 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 6 1 2 | 5 17 | 453 | 0.059300 | | 2 1 1 1 | 1 6 2 2 | 6 17 | 454 | 0.180671 | | 1 1 2 1 | 6 7 1 2 | 21 18 | 497 | -0.119282 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9842 Printed all single excitations greater than 0.192648 Printed all double excitations greater than 0.053729 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 21.2684 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 83.3150 % Double Excitation Contribution : 16.6850 % ||T1||/||T2|| : 2.2346 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 6 | | -0.890300 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 6 1 2 | 5 17 | 453 | 0.317047 | | 1 1 2 1 | 5 7 1 2 | 20 18 | 496 | -0.154399 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9576 Printed all single excitations greater than 0.182554 Printed all double excitations greater than 0.081694 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 3332 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 0.2409243691 6.5558855739 2 0.5481779283 14.9166802221 3 0.7633048133 20.7705805440 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -122.475217500100612 @@ 2 2 -122.167963940942073 @@ 2 3 -121.952837055930075 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.5559 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.5066 % Double Excitation Contribution (+/-): 0.0440 % / 0.4493 % ||T1||/||T2|| : 14.2014 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 11 | | 0.970797 | | 2 1 | 2 3 | 12 | | -0.223751 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 6 1 2 | 5 17 | (-) 453 | -0.018162 | | 2 1 1 1 | 1 6 2 2 | 6 17 | (-) 454 | -0.041251 | | 2 1 1 1 | 3 6 2 2 | 8 17 | (-) 456 | 0.022651 | | 1 1 2 1 | 7 6 1 2 | 22 17 | (-) 470 | 0.015957 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9977 Printed all single excitations greater than 0.199506 Printed all double excitations greater than 0.014048 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.9167 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4645 % Double Excitation Contribution (+/-): 0.0610 % / 0.4745 % ||T1||/||T2|| : 13.6293 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 11 | | 0.215870 | | 2 1 | 2 3 | 12 | | 0.972799 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 6 2 2 | 6 17 | (-) 454 | -0.018793 | | 2 1 1 1 | 3 6 2 2 | 8 17 | (-) 456 | 0.014639 | | 1 1 2 1 | 2 6 1 2 | 17 17 | (-) 465 | 0.016726 | | 1 1 2 1 | 5 7 1 2 | 20 18 | (-) 496 | -0.032668 | | 1 1 2 1 | 6 7 1 2 | 21 18 | (-) 497 | -0.024797 | | 1 1 2 1 | 8 7 1 2 | 23 18 | (-) 499 | 0.020037 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9979 Printed all single excitations greater than 0.199464 Printed all double excitations greater than 0.014635 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 20.7706 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 69.4241 % Double Excitation Contribution (+/-): 0.3536 % / 30.2223 % ||T1||/||T2|| : 1.5068 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 | 16 | | 0.185506 | | 2 1 | 1 2 | 6 | | 0.785539 | | 2 1 | 2 2 | 7 | | -0.174388 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 6 1 2 | 5 17 | (-) 453 | 0.498043 | | 1 1 2 1 | 5 7 1 2 | 20 18 | (-) 496 | -0.185765 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9821 Printed all single excitations greater than 0.166642 Printed all double excitations greater than 0.110591 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1680 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 0.3086350630 8.3983872810 2 0.6310990423 17.1730785147 3 0.7815977636 21.2683570427 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -122.407506806192117 @@ 3 2 -122.085042826926582 @@ 3 3 -121.934544105641919 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.3984 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.2722 % Double Excitation Contribution : 4.7278 % ||T1||/||T2|| : 4.4890 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 11 | | 0.974740 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 6 1 2 | 5 17 | 453 | 0.075885 | | 3 1 1 1 | 1 6 2 2 | 6 17 | 454 | 0.150267 | | 3 1 1 1 | 3 6 2 2 | 8 17 | 456 | -0.079214 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9923 Printed all single excitations greater than 0.195215 Printed all double excitations greater than 0.043487 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.1731 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.7829 % Double Excitation Contribution : 7.2171 % ||T1||/||T2|| : 3.5855 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 2 3 | 12 | | 0.958213 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 6 1 2 | 5 17 | 453 | 0.059300 | | 3 1 1 1 | 1 6 2 2 | 6 17 | 454 | 0.180671 | | 1 1 3 1 | 4 7 1 2 | 21 18 | 497 | -0.119282 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9842 Printed all single excitations greater than 0.192648 Printed all double excitations greater than 0.053729 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 21.2684 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 83.3150 % Double Excitation Contribution : 16.6850 % ||T1||/||T2|| : 2.2346 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 6 | | -0.890300 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 6 1 2 | 5 17 | 453 | 0.317047 | | 1 1 3 1 | 3 7 1 2 | 20 18 | 496 | -0.154399 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9576 Printed all single excitations greater than 0.182554 Printed all double excitations greater than 0.081694 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 3332 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 0.2409243691 6.5558855739 2 0.5481779283 14.9166802221 3 0.7633048133 20.7705805440 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -122.475217500100612 @@ 3 2 -122.167963940942087 @@ 3 3 -121.952837055930075 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.5559 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.5066 % Double Excitation Contribution (+/-): 0.0440 % / 0.4493 % ||T1||/||T2|| : 14.2014 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 11 | | 0.970797 | | 3 1 | 2 3 | 12 | | -0.223751 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 6 1 2 | 5 17 | (-) 453 | -0.018162 | | 3 1 1 1 | 1 6 2 2 | 6 17 | (-) 454 | -0.041251 | | 3 1 1 1 | 3 6 2 2 | 8 17 | (-) 456 | 0.022651 | | 4 1 2 1 | 2 6 1 2 | 17 17 | (-) 465 | 0.015957 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9977 Printed all single excitations greater than 0.199506 Printed all double excitations greater than 0.014048 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.9167 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4645 % Double Excitation Contribution (+/-): 0.0610 % / 0.4745 % ||T1||/||T2|| : 13.6293 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 11 | | 0.215870 | | 3 1 | 2 3 | 12 | | 0.972799 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 6 2 2 | 6 17 | (-) 454 | -0.018793 | | 3 1 1 1 | 3 6 2 2 | 8 17 | (-) 456 | 0.014639 | | 1 1 3 1 | 5 6 1 2 | 22 17 | (-) 470 | 0.016726 | | 1 1 3 1 | 3 7 1 2 | 20 18 | (-) 496 | -0.032668 | | 1 1 3 1 | 4 7 1 2 | 21 18 | (-) 497 | -0.024797 | | 1 1 3 1 | 6 7 1 2 | 23 18 | (-) 499 | 0.020037 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9979 Printed all single excitations greater than 0.199464 Printed all double excitations greater than 0.014635 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 20.7706 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 69.4241 % Double Excitation Contribution (+/-): 0.3536 % / 30.2223 % ||T1||/||T2|| : 1.5068 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 | 18 | | 0.185506 | | 3 1 | 1 2 | 6 | | 0.785539 | | 3 1 | 2 2 | 7 | | -0.174388 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 6 1 2 | 5 17 | (-) 453 | 0.498043 | | 1 1 3 1 | 3 7 1 2 | 20 18 | (-) 496 | -0.185765 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9821 Printed all single excitations greater than 0.166642 Printed all double excitations greater than 0.110591 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1488 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 0.6782608454 18.4564164575 2 0.8777997337 23.8861458127 3 0.8877429750 24.1567151738 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -122.037881023877119 @@ 4 2 -121.838342135545986 @@ 4 3 -121.828398894181475 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 18.4564 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 11.2018 % Double Excitation Contribution : 88.7982 % ||T1||/||T2|| : 0.3552 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 | 12 | | 0.092907 | | 3 2 | 1 1 | 7 | | 0.092907 | | 4 1 | 1 3 | 5 | | -0.305833 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 3 | 11 11 | 291 | 0.831396 | | 3 2 1 1 | 2 1 3 3 | 12 11 | 292 | -0.305332 | | 3 2 1 1 | 1 2 3 3 | 11 12 | 319 | -0.305332 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9942 Printed all single excitations greater than 0.066938 Printed all double excitations greater than 0.188466 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 23.8861 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 36.7230 % Double Excitation Contribution : 63.2770 % ||T1||/||T2|| : 0.7618 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 | 12 | | 0.424635 | | 3 2 | 1 1 | 7 | | -0.424635 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 3 3 | 12 11 | 292 | 0.553330 | | 3 2 1 1 | 1 2 3 3 | 11 12 | 319 | -0.553330 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9864 Printed all single excitations greater than 0.121199 Printed all double excitations greater than 0.159094 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 24.1567 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 78.3149 % Double Excitation Contribution : 21.6851 % ||T1||/||T2|| : 1.9004 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 3 | 5 | | 0.850272 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 3 | 11 11 | 291 | 0.344265 | | 3 2 1 1 | 2 1 3 3 | 12 11 | 292 | 0.113884 | | 3 2 1 1 | 1 2 3 3 | 11 12 | 319 | 0.113884 | | 3 2 1 1 | 2 2 3 3 | 12 12 | 320 | -0.194629 | | 4 1 1 1 | 1 2 2 2 | 3 13 | 979 | 0.109408 | | 4 1 1 1 | 2 2 3 2 | 6 13 | 982 | -0.100759 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9630 Printed all single excitations greater than 0.176991 Printed all double excitations greater than 0.093134 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 2960 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 0.6696709540 18.2226736248 2 0.8244714714 22.4350099777 3 0.8775960393 23.8806030058 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -122.046470915182695 @@ 4 2 -121.891670397855265 @@ 4 3 -121.838545829957695 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 18.2227 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 7.5654 % Double Excitation Contribution (+/-): 0.2611 % / 92.1735 % ||T1||/||T2|| : 0.2861 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 | 12 | | -0.189653 | | 3 2 | 1 1 | 7 | | 0.189653 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 3 | 11 11 | (-) 291 | -0.865274 | | 3 2 1 1 | 2 1 3 3 | 12 11 | (-) 292 | 0.285180 | | 3 2 1 1 | 1 2 3 3 | 11 12 | (-) 319 | 0.285180 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9916 Printed all single excitations greater than 0.055010 Printed all double excitations greater than 0.192286 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 22.4350 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.5021 % Double Excitation Contribution (+/-): 0.0755 % / 0.4224 % ||T1||/||T2|| : 14.1366 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 3 | 5 | | 0.954224 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 2 2 2 | 3 13 | (-) 979 | -0.024801 | | 4 1 1 1 | 2 2 2 2 | 4 13 | (-) 980 | -0.027622 | | 4 1 1 1 | 2 2 3 2 | 6 13 | (-) 982 | 0.024363 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9553 Printed all single excitations greater than 0.199501 Printed all double excitations greater than 0.014112 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 23.8806 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 84.3476 % Double Excitation Contribution (+/-): 0.3152 % / 15.3371 % ||T1||/||T2|| : 2.3214 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 | 12 | | 0.612887 | | 3 2 | 1 1 | 7 | | 0.612886 | | 4 1 | 1 3 | 5 | | -0.254078 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 3 3 | 12 11 | (-) 292 | 0.267226 | | 3 2 1 1 | 1 2 3 3 | 11 12 | (-) 319 | -0.267227 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9791 Printed all single excitations greater than 0.183682 Printed all double excitations greater than 0.079126 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 43 Number of t2 amplitudes : 1894 Total number of amplitudes in ccsd : 1937 Iter. 1: Coupled cluster RSTAR energy : -122.7161418692303698 Iter. 1: Coupled cluster CC3 energy : -122.7195938195000622 Iter. 2: Coupled cluster CC3 energy : -122.7196254823886363 Iter. 3: Coupled cluster CC3 energy : -122.7197512865228077 Iter. 4: Coupled cluster CC3 energy : -122.7197599731803734 Iter. 5: Coupled cluster CC3 energy : -122.7197580200876672 Iter. 6: Coupled cluster CC3 energy : -122.7197577663502983 Iter. 7: Coupled cluster CC3 energy : -122.7197577910885684 Iter. 8: Coupled cluster CC3 energy : -122.7197577865274525 CC3 energy converged to within 0.10D-07 is -122.719757786527 Final 2-norm of the CC vector function: 5.46090636D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -122.4811756446 Total RSTAR energy: -122.7161418692 Total CC3 energy: -122.7197577865 +--------------------------------------------+ ! 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: 1937 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= 0.725211 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3375612394 9.1855085789 2 0.5340031382 14.5309645622 3 0.6908047251 18.7977527896 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -122.382196547158387 @@ 1 2 -122.185754648352827 @@ 1 3 -122.028953061395640 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.1855 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.7948 % Double Excitation Contribution : 4.2052 % ||T1||/||T2|| : 4.7728 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 23 | | 0.977464 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 3 3 | 23 23 | 276 | 0.070977 | | 1 1 1 1 | 2 1 3 3 | 24 23 | 299 | 0.133701 | | 1 1 1 1 | 4 1 3 3 | 26 23 | 348 | -0.062447 | | 2 1 2 1 | 2 1 1 3 | 35 23 | 618 | -0.053450 | | 3 1 3 1 | 2 1 1 3 | 40 23 | 803 | -0.053450 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9940 Printed all single excitations greater than 0.195750 Printed all double excitations greater than 0.041013 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.5310 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.2873 % Double Excitation Contribution : 3.7127 % ||T1||/||T2|| : 5.0926 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 3 | 24 | | 0.976481 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 2 3 3 | 24 24 | 300 | 0.099004 | | 2 2 1 1 | 1 1 3 3 | 11 11 | 1012 | 0.079966 | | 2 2 1 1 | 2 2 3 3 | 12 12 | 1024 | -0.056099 | | 3 3 1 1 | 1 1 3 3 | 11 11 | 1418 | 0.079966 | | 3 3 1 1 | 2 2 3 3 | 12 12 | 1430 | -0.056099 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9912 Printed all single excitations greater than 0.196252 Printed all double excitations greater than 0.038537 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 18.7978 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 5.4890 % Double Excitation Contribution : 94.5110 % ||T1||/||T2|| : 0.2410 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 3 | 24 | | 0.137939 | | 1 1 | 4 3 | 26 | | 0.128890 | | 2 2 | 1 1 | 34 | | -0.092900 | | 3 3 | 1 1 | 39 | | -0.092941 | +-----------------------------------------------------------------------------+ | 2 2 1 1 | 1 1 3 3 | 11 11 | 1012 | -0.560738 | | 2 2 1 1 | 2 1 3 3 | 12 11 | 1023 | 0.367970 | | 3 3 1 1 | 1 1 3 3 | 11 11 | 1418 | -0.560967 | | 3 3 1 1 | 2 1 3 3 | 12 11 | 1429 | 0.368121 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9762 Printed all single excitations greater than 0.046857 Printed all double excitations greater than 0.194434 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= 0.690805 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.337585 9.186155 2 0.534026 14.531588 3 0.691180 18.807971 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= 0.691180 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.337585 9.186150 2 0.534026 14.531583 3 0.691177 18.807872 Converged root to diff. 0.000004 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 3 -122.028581194600960 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.1862 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.7998 % Double Excitation Contribution : 4.2002 % ||T1||/||T2|| : 4.7758 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 23 | | 0.977490 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 3 3 | 23 23 | 276 | 0.070873 | | 1 1 1 1 | 2 1 3 3 | 24 23 | 299 | 0.133636 | | 1 1 1 1 | 4 1 3 3 | 26 23 | 348 | -0.062451 | | 2 1 2 1 | 2 1 1 3 | 35 23 | 618 | -0.053409 | | 3 1 3 1 | 2 1 1 3 | 40 23 | 803 | -0.053409 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9940 Printed all single excitations greater than 0.195755 Printed all double excitations greater than 0.040989 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.5316 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.2925 % Double Excitation Contribution : 3.7075 % ||T1||/||T2|| : 5.0963 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 3 | 24 | | 0.976507 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 2 3 3 | 24 24 | 300 | 0.098993 | | 2 2 1 1 | 1 1 3 3 | 11 11 | 1012 | 0.079827 | | 2 2 1 1 | 2 2 3 3 | 12 12 | 1024 | -0.056087 | | 3 3 1 1 | 1 1 3 3 | 11 11 | 1418 | 0.079829 | | 3 3 1 1 | 2 2 3 3 | 12 12 | 1430 | -0.056087 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9912 Printed all single excitations greater than 0.196257 Printed all double excitations greater than 0.038510 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 18.8079 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 5.4862 % Double Excitation Contribution : 94.5138 % ||T1||/||T2|| : 0.2409 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 3 | 24 | | 0.137461 | | 1 1 | 4 3 | 26 | | 0.129031 | | 2 2 | 1 1 | 34 | | -0.093070 | | 3 3 | 1 1 | 39 | | -0.093124 | +-----------------------------------------------------------------------------+ | 2 2 1 1 | 1 1 3 3 | 11 11 | 1012 | -0.560604 | | 2 2 1 1 | 2 1 3 3 | 12 11 | 1023 | 0.368169 | | 3 3 1 1 | 1 1 3 3 | 11 11 | 1418 | -0.560907 | | 3 3 1 1 | 2 1 3 3 | 12 11 | 1429 | 0.368370 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9762 Printed all single excitations greater than 0.046845 Printed all double excitations greater than 0.194436 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= 0.534026 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.337684 9.188838 2 0.534127 14.534343 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= 0.534127 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.337684 9.188837 2 0.534127 14.534342 Converged root to diff. 0.000000 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -122.185630537997241 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.1888 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.8244 % Double Excitation Contribution : 4.1756 % ||T1||/||T2|| : 4.7904 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 23 | | 0.977615 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 3 3 | 23 23 | 276 | 0.070393 | | 1 1 1 1 | 2 1 3 3 | 24 23 | 299 | 0.133303 | | 1 1 1 1 | 4 1 3 3 | 26 23 | 348 | -0.062415 | | 2 1 2 1 | 2 1 1 3 | 35 23 | 618 | -0.053229 | | 3 1 3 1 | 2 1 1 3 | 40 23 | 803 | -0.053229 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9940 Printed all single excitations greater than 0.195780 Printed all double excitations greater than 0.040869 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.5343 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.3174 % Double Excitation Contribution : 3.6826 % ||T1||/||T2|| : 5.1142 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 3 | 24 | | 0.976632 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 2 3 3 | 24 24 | 300 | 0.098974 | | 2 2 1 1 | 1 1 3 3 | 11 11 | 1012 | 0.079203 | | 2 2 1 1 | 2 2 3 3 | 12 12 | 1024 | -0.055999 | | 3 3 1 1 | 1 1 3 3 | 11 11 | 1418 | 0.079203 | | 3 3 1 1 | 2 2 3 3 | 12 12 | 1430 | -0.055999 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9912 Printed all single excitations greater than 0.196283 Printed all double excitations greater than 0.038380 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.337684 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.337796 9.191890 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.337796 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.337796 9.191889 Converged root to diff. 0.000000 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -122.381962066299579 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.1919 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.8513 % Double Excitation Contribution : 4.1487 % ||T1||/||T2|| : 4.8066 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 23 | | 0.977752 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 3 3 | 23 23 | 276 | 0.069870 | | 1 1 1 1 | 2 1 3 3 | 24 23 | 299 | 0.132930 | | 1 1 1 1 | 4 1 3 3 | 26 23 | 348 | -0.062369 | | 2 1 2 1 | 2 1 1 3 | 35 23 | 618 | -0.053033 | | 3 1 3 1 | 2 1 1 3 | 40 23 | 803 | -0.053033 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9940 Printed all single excitations greater than 0.195807 Printed all double excitations greater than 0.040737 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 3831 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= 0.776066 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3144907734 8.5577292654 2 0.4360414557 11.8652915833 3 0.7800849359 21.2271909060 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -122.405267013128551 @@ 1 2 -122.283716330797205 @@ 1 3 -121.939672850669382 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.5577 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1813 % Double Excitation Contribution (+/-): 0.0983 % / 0.7204 % ||T1||/||T2|| : 11.0063 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 23 | | 0.990235 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 3 3 | 24 23 | (-) 299 | 0.051575 | | 1 1 1 1 | 4 1 3 3 | 26 23 | (-) 348 | -0.034258 | | 2 1 2 1 | 2 1 1 3 | 35 23 | (-) 618 | -0.026733 | | 3 1 3 1 | 2 1 1 3 | 40 23 | (-) 803 | -0.026733 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9929 Printed all single excitations greater than 0.199180 Printed all double excitations greater than 0.018097 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.8653 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.5982 % Double Excitation Contribution (+/-): 0.0354 % / 0.3664 % ||T1||/||T2|| : 15.7440 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 3 | 24 | | 0.992791 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 3 3 | 24 23 | (-) 299 | -0.023860 | | 1 1 1 1 | 4 2 3 3 | 26 24 | (-) 349 | -0.015325 | | 2 2 1 1 | 2 1 3 3 | 12 11 | (-) 1023 | -0.026330 | | 1 2 2 1 | 2 2 1 3 | 17 12 | (-) 1094 | 0.012806 | | 3 3 1 1 | 2 1 3 3 | 12 11 | (-) 1429 | -0.026330 | | 1 3 3 1 | 2 2 1 3 | 19 12 | (-) 1535 | 0.012806 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9941 Printed all single excitations greater than 0.199598 Printed all double excitations greater than 0.012678 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 21.2272 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2184 % Double Excitation Contribution (+/-): 0.5776 % / 1.2040 % ||T1||/||T2|| : 7.4250 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 | 12 | | 0.969677 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 3 2 | 24 12 | (+) 288 | 0.038864 | | 1 1 1 1 | 2 1 3 2 | 24 12 | (-) 288 | 0.044702 | | 2 1 2 1 | 1 1 1 2 | 34 12 | (-) 573 | -0.028857 | | 3 1 3 1 | 1 1 1 2 | 39 12 | (-) 753 | -0.028857 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9723 Printed all single excitations greater than 0.198210 Printed all double excitations greater than 0.026695 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= 0.780085 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.314490 8.557700 2 0.436042 11.865302 3 0.780099 21.227573 Converged root to diff. -0.000014 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 3 -121.939658792680476 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.5577 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1813 % Double Excitation Contribution (+/-): 0.0983 % / 0.7204 % ||T1||/||T2|| : 11.0063 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 23 | | 0.990235 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 3 3 | 24 23 | (-) 299 | 0.051575 | | 1 1 1 1 | 4 1 3 3 | 26 23 | (-) 348 | -0.034258 | | 2 1 2 1 | 2 1 1 3 | 35 23 | (-) 618 | -0.026733 | | 3 1 3 1 | 2 1 1 3 | 40 23 | (-) 803 | -0.026733 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9929 Printed all single excitations greater than 0.199180 Printed all double excitations greater than 0.018097 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.8653 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.5982 % Double Excitation Contribution (+/-): 0.0354 % / 0.3664 % ||T1||/||T2|| : 15.7440 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 3 | 24 | | 0.992791 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 3 3 | 24 23 | (-) 299 | -0.023860 | | 1 1 1 1 | 4 2 3 3 | 26 24 | (-) 349 | -0.015325 | | 2 2 1 1 | 2 1 3 3 | 12 11 | (-) 1023 | -0.026330 | | 1 2 2 1 | 2 2 1 3 | 17 12 | (-) 1094 | 0.012806 | | 3 3 1 1 | 2 1 3 3 | 12 11 | (-) 1429 | -0.026330 | | 1 3 3 1 | 2 2 1 3 | 19 12 | (-) 1535 | 0.012806 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9941 Printed all single excitations greater than 0.199598 Printed all double excitations greater than 0.012678 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 21.2276 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2184 % Double Excitation Contribution (+/-): 0.5776 % / 1.2040 % ||T1||/||T2|| : 7.4250 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 | 12 | | 0.969677 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 3 2 | 24 12 | (+) 288 | 0.038864 | | 1 1 1 1 | 2 1 3 2 | 24 12 | (-) 288 | 0.044702 | | 2 1 2 1 | 1 1 1 2 | 34 12 | (-) 573 | -0.028857 | | 3 1 3 1 | 1 1 1 2 | 39 12 | (-) 753 | -0.028857 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9723 Printed all single excitations greater than 0.198210 Printed all double excitations greater than 0.026695 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= 0.436042 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.314692 8.563201 2 0.436054 11.865645 Converged root to diff. -0.000013 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -122.283703331247565 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.5632 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1887 % Double Excitation Contribution (+/-): 0.0975 % / 0.7138 % ||T1||/||T2|| : 11.0571 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 23 | | 0.990293 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 3 3 | 24 23 | (-) 299 | 0.051333 | | 1 1 1 1 | 4 1 3 3 | 26 23 | (-) 348 | -0.034197 | | 2 1 2 1 | 2 1 1 3 | 35 23 | (-) 618 | -0.026563 | | 3 1 3 1 | 2 1 1 3 | 40 23 | (-) 803 | -0.026563 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9929 Printed all single excitations greater than 0.199187 Printed all double excitations greater than 0.018014 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.8656 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.6015 % Double Excitation Contribution (+/-): 0.0350 % / 0.3635 % ||T1||/||T2|| : 15.8086 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 3 | 24 | | 0.992804 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 3 3 | 24 23 | (-) 299 | -0.023691 | | 1 1 1 1 | 4 2 3 3 | 26 24 | (-) 349 | -0.015309 | | 2 2 1 1 | 2 1 3 3 | 12 11 | (-) 1023 | -0.026256 | | 1 2 2 1 | 2 2 1 3 | 17 12 | (-) 1094 | 0.012728 | | 3 3 1 1 | 2 1 3 3 | 12 11 | (-) 1429 | -0.026256 | | 1 3 3 1 | 2 2 1 3 | 19 12 | (-) 1535 | 0.012728 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9941 Printed all single excitations greater than 0.199601 Printed all double excitations greater than 0.012626 Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.314692 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.314754 8.564903 Converged root to diff. -0.000063 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -122.405003395407874 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.5649 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1909 % Double Excitation Contribution (+/-): 0.0972 % / 0.7120 % ||T1||/||T2|| : 11.0720 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 23 | | 0.990305 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 3 3 | 24 23 | (-) 299 | 0.051262 | | 1 1 1 1 | 4 1 3 3 | 26 23 | (-) 348 | -0.034181 | | 2 1 2 1 | 2 1 1 3 | 35 23 | (-) 618 | -0.026518 | | 3 1 3 1 | 2 1 1 3 | 40 23 | (-) 803 | -0.026518 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9929 Printed all single excitations greater than 0.199189 Printed all double excitations greater than 0.017990 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1680 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= 0.781598 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3079587763 8.3799845837 2 0.6286746319 17.1071069517 3 0.7459833112 20.2992384960 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -122.411799010191572 @@ 2 2 -122.091083154627668 @@ 2 3 -121.973774475300601 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.3800 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.8327 % Double Excitation Contribution : 5.1673 % ||T1||/||T2|| : 4.2840 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 11 | | 0.972503 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 6 1 2 | 5 17 | 453 | 0.085054 | | 2 1 1 1 | 1 6 2 2 | 6 17 | 454 | 0.155612 | | 2 1 1 1 | 3 6 2 2 | 8 17 | 456 | -0.080197 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9918 Printed all single excitations greater than 0.194764 Printed all double excitations greater than 0.045463 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.1071 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.5364 % Double Excitation Contribution : 8.4636 % ||T1||/||T2|| : 3.2887 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 2 3 | 12 | | 0.951871 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 6 1 2 | 5 17 | 453 | 0.082129 | | 2 1 1 1 | 1 6 2 2 | 6 17 | 454 | 0.197873 | | 1 1 2 1 | 6 7 1 2 | 21 18 | 497 | -0.125387 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9837 Printed all single excitations greater than 0.191349 Printed all double excitations greater than 0.058185 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 20.2992 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 3.5136 % Double Excitation Contribution : 96.4864 % ||T1||/||T2|| : 0.1908 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 | 16 | | -0.126312 | | 2 1 | 1 2 | 6 | | 0.096845 | | 2 1 | 1 3 | 11 | | 0.055411 | | 2 1 | 2 3 | 12 | | 0.039596 | | 2 1 | 4 3 | 14 | | 0.061343 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 6 1 2 | 5 17 | 453 | -0.876158 | | 1 1 2 1 | 5 7 1 2 | 20 18 | 496 | 0.400375 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9807 Printed all single excitations greater than 0.037489 Printed all double excitations greater than 0.196455 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= 0.745983 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.307978 8.380513 2 0.628719 17.108304 3 0.746529 20.314078 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= 0.746529 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.307978 8.380506 2 0.628718 17.108287 3 0.746520 20.313855 Converged root to diff. 0.000008 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 3 -121.973237336929103 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.3805 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.8380 % Double Excitation Contribution : 5.1620 % ||T1||/||T2|| : 4.2863 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 11 | | 0.972530 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 6 1 2 | 5 17 | 453 | 0.084927 | | 2 1 1 1 | 1 6 2 2 | 6 17 | 454 | 0.155555 | | 2 1 1 1 | 3 6 2 2 | 8 17 | 456 | -0.080183 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9918 Printed all single excitations greater than 0.194770 Printed all double excitations greater than 0.045440 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.1083 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.5488 % Double Excitation Contribution : 8.4512 % ||T1||/||T2|| : 3.2913 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 2 3 | 12 | | 0.951934 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 6 1 2 | 5 17 | 453 | 0.081710 | | 2 1 1 1 | 1 6 2 2 | 6 17 | 454 | 0.197774 | | 1 1 2 1 | 6 7 1 2 | 21 18 | 497 | -0.125362 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9837 Printed all single excitations greater than 0.191362 Printed all double excitations greater than 0.058142 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 20.3139 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 3.5463 % Double Excitation Contribution : 96.4537 % ||T1||/||T2|| : 0.1917 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 | 16 | | -0.126721 | | 2 1 | 1 2 | 6 | | 0.098102 | | 2 1 | 1 3 | 11 | | 0.055405 | | 2 1 | 2 3 | 12 | | 0.039086 | | 2 1 | 4 3 | 14 | | 0.061364 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 6 1 2 | 5 17 | 453 | -0.875748 | | 1 1 2 1 | 5 7 1 2 | 20 18 | 496 | 0.400775 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9806 Printed all single excitations greater than 0.037663 Printed all double excitations greater than 0.196422 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= 0.628718 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.308038 8.382142 2 0.628854 17.111999 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= 0.628854 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.308038 8.382140 2 0.628854 17.111995 Converged root to diff. 0.000000 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -122.090903530030246 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.3821 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.8555 % Double Excitation Contribution : 5.1445 % ||T1||/||T2|| : 4.2940 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 11 | | 0.972620 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 6 1 2 | 5 17 | 453 | 0.084531 | | 2 1 1 1 | 1 6 2 2 | 6 17 | 454 | 0.155349 | | 2 1 1 1 | 3 6 2 2 | 8 17 | 456 | -0.080157 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9918 Printed all single excitations greater than 0.194788 Printed all double excitations greater than 0.045363 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.1120 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.6067 % Double Excitation Contribution : 8.3933 % ||T1||/||T2|| : 3.3037 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 2 3 | 12 | | 0.952231 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 6 1 2 | 5 17 | 453 | 0.080514 | | 2 1 1 1 | 1 6 2 2 | 6 17 | 454 | 0.197036 | | 1 1 2 1 | 6 7 1 2 | 21 18 | 497 | -0.125111 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9837 Printed all single excitations greater than 0.191423 Printed all double excitations greater than 0.057942 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.308038 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.308186 8.386167 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.308186 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.308186 8.386165 Converged root to diff. 0.000000 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 1 -122.411571877843841 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.3862 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.8953 % Double Excitation Contribution : 5.1047 % ||T1||/||T2|| : 4.3116 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 11 | | 0.972826 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 6 1 2 | 5 17 | 453 | 0.083624 | | 2 1 1 1 | 1 6 2 2 | 6 17 | 454 | 0.154889 | | 2 1 1 1 | 3 6 2 2 | 8 17 | 456 | -0.080104 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9919 Printed all single excitations greater than 0.194828 Printed all double excitations greater than 0.045187 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 3332 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= 0.763305 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2409961237 6.5578381155 2 0.5471503676 14.8887188729 3 0.7213534483 19.6290258338 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -122.478761662812275 @@ 2 2 -122.172607418945702 @@ 2 3 -121.998404338193950 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.5578 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4631 % Double Excitation Contribution (+/-): 0.0481 % / 0.4888 % ||T1||/||T2|| : 13.6111 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 11 | | 0.970490 | | 2 1 | 2 3 | 12 | | -0.224102 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 6 1 2 | 5 17 | (-) 453 | -0.020351 | | 2 1 1 1 | 1 6 2 2 | 6 17 | (-) 454 | -0.042487 | | 2 1 1 1 | 3 6 2 2 | 8 17 | (-) 456 | 0.023058 | | 1 1 2 1 | 7 6 1 2 | 22 17 | (-) 470 | 0.017266 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9976 Printed all single excitations greater than 0.199462 Printed all double excitations greater than 0.014654 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.8887 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3954 % Double Excitation Contribution (+/-): 0.0705 % / 0.5341 % ||T1||/||T2|| : 12.8214 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 11 | | 0.217716 | | 2 1 | 2 3 | 12 | | 0.972069 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 6 2 2 | 6 17 | (-) 454 | -0.019926 | | 1 1 2 1 | 2 6 1 2 | 17 17 | (-) 465 | 0.018319 | | 1 1 2 1 | 5 7 1 2 | 20 18 | (-) 496 | -0.035780 | | 1 1 2 1 | 6 7 1 2 | 21 18 | (-) 497 | -0.025358 | | 1 1 2 1 | 8 7 1 2 | 23 18 | (-) 499 | 0.020550 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9977 Printed all single excitations greater than 0.199394 Printed all double excitations greater than 0.015552 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.6290 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 11.2318 % Double Excitation Contribution (+/-): 0.2566 % / 88.5116 % ||T1||/||T2|| : 0.3557 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 | 16 | | 0.222183 | | 2 1 | 1 2 | 6 | | 0.227602 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 6 1 2 | 5 17 | (-) 453 | 0.876007 | | 1 1 2 1 | 5 7 1 2 | 20 18 | (-) 496 | -0.299578 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9789 Printed all single excitations greater than 0.067028 Printed all double excitations greater than 0.188434 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= 0.721353 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.241003 6.558034 2 0.547170 14.889246 3 0.722014 19.647011 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= 0.722014 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.241003 6.558031 2 0.547169 14.889238 3 0.722005 19.646760 Converged root to diff. 0.000009 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 3 -121.997752615018470 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.5580 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4633 % Double Excitation Contribution (+/-): 0.0481 % / 0.4886 % ||T1||/||T2|| : 13.6129 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 11 | | 0.970493 | | 2 1 | 2 3 | 12 | | -0.224090 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 6 1 2 | 5 17 | (-) 453 | -0.020320 | | 2 1 1 1 | 1 6 2 2 | 6 17 | (-) 454 | -0.042485 | | 2 1 1 1 | 3 6 2 2 | 8 17 | (-) 456 | 0.023057 | | 1 1 2 1 | 7 6 1 2 | 22 17 | (-) 470 | 0.017266 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9976 Printed all single excitations greater than 0.199463 Printed all double excitations greater than 0.014652 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.8892 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3956 % Double Excitation Contribution (+/-): 0.0705 % / 0.5339 % ||T1||/||T2|| : 12.8239 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 11 | | 0.217666 | | 2 1 | 2 3 | 12 | | 0.972082 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 6 2 2 | 6 17 | (-) 454 | -0.019925 | | 1 1 2 1 | 2 6 1 2 | 17 17 | (-) 465 | 0.018318 | | 1 1 2 1 | 5 7 1 2 | 20 18 | (-) 496 | -0.035753 | | 1 1 2 1 | 6 7 1 2 | 21 18 | (-) 497 | -0.025359 | | 1 1 2 1 | 8 7 1 2 | 23 18 | (-) 499 | 0.020545 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9977 Printed all single excitations greater than 0.199395 Printed all double excitations greater than 0.015549 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.6468 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 11.3900 % Double Excitation Contribution (+/-): 0.2565 % / 88.3535 % ||T1||/||T2|| : 0.3585 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 | 16 | | 0.222860 | | 2 1 | 1 2 | 6 | | 0.230242 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 6 1 2 | 5 17 | (-) 453 | 0.875005 | | 1 1 2 1 | 5 7 1 2 | 20 18 | (-) 496 | -0.299879 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9789 Printed all single excitations greater than 0.067498 Printed all double excitations greater than 0.188266 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= 0.547169 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.241065 6.559714 2 0.547285 14.892383 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= 0.547285 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.241065 6.559713 2 0.547285 14.892381 Converged root to diff. 0.000000 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -122.172472827659817 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.5597 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4656 % Double Excitation Contribution (+/-): 0.0479 % / 0.4866 % ||T1||/||T2|| : 13.6426 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 11 | | 0.970509 | | 2 1 | 2 3 | 12 | | -0.224074 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 6 1 2 | 5 17 | (-) 453 | -0.020233 | | 2 1 1 1 | 1 6 2 2 | 6 17 | (-) 454 | -0.042408 | | 2 1 1 1 | 3 6 2 2 | 8 17 | (-) 456 | 0.023048 | | 1 1 2 1 | 7 6 1 2 | 22 17 | (-) 470 | 0.017201 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9976 Printed all single excitations greater than 0.199465 Printed all double excitations greater than 0.014621 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.8924 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3993 % Double Excitation Contribution (+/-): 0.0699 % / 0.5308 % ||T1||/||T2|| : 12.8638 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 11 | | 0.217546 | | 2 1 | 2 3 | 12 | | 0.972126 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 6 2 2 | 6 17 | (-) 454 | -0.019846 | | 1 1 2 1 | 2 6 1 2 | 17 17 | (-) 465 | 0.018224 | | 1 1 2 1 | 5 7 1 2 | 20 18 | (-) 496 | -0.035646 | | 1 1 2 1 | 6 7 1 2 | 21 18 | (-) 497 | -0.025326 | | 1 1 2 1 | 8 7 1 2 | 23 18 | (-) 499 | 0.020531 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9977 Printed all single excitations greater than 0.199398 Printed all double excitations greater than 0.015501 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.241065 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.241156 6.562178 Converged root to diff. -0.000091 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 1 -122.478602192551094 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.5622 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4690 % Double Excitation Contribution (+/-): 0.0475 % / 0.4835 % ||T1||/||T2|| : 13.6860 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 11 | | 0.970540 | | 2 1 | 2 3 | 12 | | -0.224018 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 6 1 2 | 5 17 | (-) 453 | -0.020072 | | 2 1 1 1 | 1 6 2 2 | 6 17 | (-) 454 | -0.042298 | | 2 1 1 1 | 3 6 2 2 | 8 17 | (-) 456 | 0.023035 | | 1 1 2 1 | 7 6 1 2 | 22 17 | (-) 470 | 0.017110 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9976 Printed all single excitations greater than 0.199468 Printed all double excitations greater than 0.014575 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1680 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= 0.781598 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3079587763 8.3799845837 2 0.6286746319 17.1071069517 3 0.7459833112 20.2992384960 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -122.411799010191572 @@ 3 2 -122.091083154627711 @@ 3 3 -121.973774475300601 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.3800 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.8327 % Double Excitation Contribution : 5.1673 % ||T1||/||T2|| : 4.2840 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 11 | | 0.972503 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 6 1 2 | 5 17 | 453 | 0.085054 | | 3 1 1 1 | 1 6 2 2 | 6 17 | 454 | 0.155612 | | 3 1 1 1 | 3 6 2 2 | 8 17 | 456 | -0.080197 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9918 Printed all single excitations greater than 0.194764 Printed all double excitations greater than 0.045463 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.1071 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.5364 % Double Excitation Contribution : 8.4636 % ||T1||/||T2|| : 3.2887 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 2 3 | 12 | | 0.951871 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 6 1 2 | 5 17 | 453 | 0.082129 | | 3 1 1 1 | 1 6 2 2 | 6 17 | 454 | 0.197873 | | 1 1 3 1 | 4 7 1 2 | 21 18 | 497 | -0.125387 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9837 Printed all single excitations greater than 0.191349 Printed all double excitations greater than 0.058185 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 20.2992 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 3.5136 % Double Excitation Contribution : 96.4864 % ||T1||/||T2|| : 0.1908 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 | 18 | | -0.126312 | | 3 1 | 1 2 | 6 | | 0.096845 | | 3 1 | 1 3 | 11 | | 0.055411 | | 3 1 | 2 3 | 12 | | 0.039596 | | 3 1 | 4 3 | 14 | | 0.061343 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 6 1 2 | 5 17 | 453 | -0.876158 | | 1 1 3 1 | 3 7 1 2 | 20 18 | 496 | 0.400375 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9807 Printed all single excitations greater than 0.037489 Printed all double excitations greater than 0.196455 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= 0.745983 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.307978 8.380513 2 0.628719 17.108304 3 0.746529 20.314078 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= 0.746529 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.307978 8.380506 2 0.628718 17.108287 3 0.746520 20.313855 Converged root to diff. 0.000008 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 3 -121.973237336929103 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.3805 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.8380 % Double Excitation Contribution : 5.1620 % ||T1||/||T2|| : 4.2863 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 11 | | 0.972530 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 6 1 2 | 5 17 | 453 | 0.084927 | | 3 1 1 1 | 1 6 2 2 | 6 17 | 454 | 0.155555 | | 3 1 1 1 | 3 6 2 2 | 8 17 | 456 | -0.080183 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9918 Printed all single excitations greater than 0.194770 Printed all double excitations greater than 0.045440 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.1083 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.5488 % Double Excitation Contribution : 8.4512 % ||T1||/||T2|| : 3.2913 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 2 3 | 12 | | 0.951934 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 6 1 2 | 5 17 | 453 | 0.081710 | | 3 1 1 1 | 1 6 2 2 | 6 17 | 454 | 0.197774 | | 1 1 3 1 | 4 7 1 2 | 21 18 | 497 | -0.125362 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9837 Printed all single excitations greater than 0.191362 Printed all double excitations greater than 0.058142 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 20.3139 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 3.5463 % Double Excitation Contribution : 96.4537 % ||T1||/||T2|| : 0.1917 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 | 18 | | -0.126721 | | 3 1 | 1 2 | 6 | | 0.098102 | | 3 1 | 1 3 | 11 | | 0.055405 | | 3 1 | 2 3 | 12 | | 0.039086 | | 3 1 | 4 3 | 14 | | 0.061364 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 6 1 2 | 5 17 | 453 | -0.875748 | | 1 1 3 1 | 3 7 1 2 | 20 18 | 496 | 0.400775 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9806 Printed all single excitations greater than 0.037663 Printed all double excitations greater than 0.196422 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= 0.628718 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.308038 8.382142 2 0.628854 17.111999 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= 0.628854 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.308038 8.382140 2 0.628854 17.111995 Converged root to diff. 0.000000 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -122.090903530030289 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.3821 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.8555 % Double Excitation Contribution : 5.1445 % ||T1||/||T2|| : 4.2940 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 11 | | 0.972620 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 6 1 2 | 5 17 | 453 | 0.084531 | | 3 1 1 1 | 1 6 2 2 | 6 17 | 454 | 0.155349 | | 3 1 1 1 | 3 6 2 2 | 8 17 | 456 | -0.080157 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9918 Printed all single excitations greater than 0.194788 Printed all double excitations greater than 0.045363 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.1120 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.6067 % Double Excitation Contribution : 8.3933 % ||T1||/||T2|| : 3.3037 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 2 3 | 12 | | 0.952231 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 6 1 2 | 5 17 | 453 | 0.080514 | | 3 1 1 1 | 1 6 2 2 | 6 17 | 454 | 0.197036 | | 1 1 3 1 | 4 7 1 2 | 21 18 | 497 | -0.125111 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9837 Printed all single excitations greater than 0.191423 Printed all double excitations greater than 0.057942 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.308038 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.308186 8.386167 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.308186 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.308186 8.386165 Converged root to diff. 0.000000 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 1 -122.411571877843855 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.3862 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.8953 % Double Excitation Contribution : 5.1047 % ||T1||/||T2|| : 4.3116 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 11 | | 0.972826 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 6 1 2 | 5 17 | 453 | 0.083624 | | 3 1 1 1 | 1 6 2 2 | 6 17 | 454 | 0.154889 | | 3 1 1 1 | 3 6 2 2 | 8 17 | 456 | -0.080104 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9919 Printed all single excitations greater than 0.194828 Printed all double excitations greater than 0.045187 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 3332 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= 0.763305 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2409961237 6.5578381155 2 0.5471503676 14.8887188729 3 0.7213534483 19.6290258338 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -122.478761662812275 @@ 3 2 -122.172607418945745 @@ 3 3 -121.998404338193950 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.5578 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4631 % Double Excitation Contribution (+/-): 0.0481 % / 0.4888 % ||T1||/||T2|| : 13.6111 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 11 | | 0.970490 | | 3 1 | 2 3 | 12 | | -0.224102 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 6 1 2 | 5 17 | (-) 453 | -0.020351 | | 3 1 1 1 | 1 6 2 2 | 6 17 | (-) 454 | -0.042487 | | 3 1 1 1 | 3 6 2 2 | 8 17 | (-) 456 | 0.023058 | | 4 1 2 1 | 2 6 1 2 | 17 17 | (-) 465 | 0.017266 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9976 Printed all single excitations greater than 0.199462 Printed all double excitations greater than 0.014654 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.8887 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3954 % Double Excitation Contribution (+/-): 0.0705 % / 0.5341 % ||T1||/||T2|| : 12.8214 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 11 | | 0.217716 | | 3 1 | 2 3 | 12 | | 0.972069 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 6 2 2 | 6 17 | (-) 454 | -0.019926 | | 1 1 3 1 | 5 6 1 2 | 22 17 | (-) 470 | 0.018319 | | 1 1 3 1 | 3 7 1 2 | 20 18 | (-) 496 | -0.035780 | | 1 1 3 1 | 4 7 1 2 | 21 18 | (-) 497 | -0.025358 | | 1 1 3 1 | 6 7 1 2 | 23 18 | (-) 499 | 0.020550 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9977 Printed all single excitations greater than 0.199394 Printed all double excitations greater than 0.015552 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.6290 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 11.2318 % Double Excitation Contribution (+/-): 0.2566 % / 88.5116 % ||T1||/||T2|| : 0.3557 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 | 18 | | 0.222183 | | 3 1 | 1 2 | 6 | | 0.227602 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 6 1 2 | 5 17 | (-) 453 | 0.876007 | | 1 1 3 1 | 3 7 1 2 | 20 18 | (-) 496 | -0.299578 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9789 Printed all single excitations greater than 0.067028 Printed all double excitations greater than 0.188434 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= 0.721353 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.241003 6.558034 2 0.547170 14.889246 3 0.722014 19.647011 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= 0.722014 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.241003 6.558031 2 0.547169 14.889238 3 0.722005 19.646760 Converged root to diff. 0.000009 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 3 -121.997752615018470 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.5580 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4633 % Double Excitation Contribution (+/-): 0.0481 % / 0.4886 % ||T1||/||T2|| : 13.6129 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 11 | | 0.970493 | | 3 1 | 2 3 | 12 | | -0.224090 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 6 1 2 | 5 17 | (-) 453 | -0.020320 | | 3 1 1 1 | 1 6 2 2 | 6 17 | (-) 454 | -0.042485 | | 3 1 1 1 | 3 6 2 2 | 8 17 | (-) 456 | 0.023057 | | 4 1 2 1 | 2 6 1 2 | 17 17 | (-) 465 | 0.017266 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9976 Printed all single excitations greater than 0.199463 Printed all double excitations greater than 0.014652 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.8892 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3956 % Double Excitation Contribution (+/-): 0.0705 % / 0.5339 % ||T1||/||T2|| : 12.8239 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 11 | | 0.217666 | | 3 1 | 2 3 | 12 | | 0.972082 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 6 2 2 | 6 17 | (-) 454 | -0.019925 | | 1 1 3 1 | 5 6 1 2 | 22 17 | (-) 470 | 0.018318 | | 1 1 3 1 | 3 7 1 2 | 20 18 | (-) 496 | -0.035753 | | 1 1 3 1 | 4 7 1 2 | 21 18 | (-) 497 | -0.025359 | | 1 1 3 1 | 6 7 1 2 | 23 18 | (-) 499 | 0.020545 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9977 Printed all single excitations greater than 0.199395 Printed all double excitations greater than 0.015549 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.6468 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 11.3900 % Double Excitation Contribution (+/-): 0.2565 % / 88.3535 % ||T1||/||T2|| : 0.3585 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 | 18 | | 0.222860 | | 3 1 | 1 2 | 6 | | 0.230242 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 6 1 2 | 5 17 | (-) 453 | 0.875005 | | 1 1 3 1 | 3 7 1 2 | 20 18 | (-) 496 | -0.299879 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9789 Printed all single excitations greater than 0.067498 Printed all double excitations greater than 0.188266 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= 0.547169 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.241065 6.559714 2 0.547285 14.892383 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= 0.547285 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.241065 6.559713 2 0.547285 14.892381 Converged root to diff. 0.000000 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -122.172472827659846 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.5597 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4656 % Double Excitation Contribution (+/-): 0.0479 % / 0.4866 % ||T1||/||T2|| : 13.6426 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 11 | | 0.970509 | | 3 1 | 2 3 | 12 | | -0.224074 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 6 1 2 | 5 17 | (-) 453 | -0.020233 | | 3 1 1 1 | 1 6 2 2 | 6 17 | (-) 454 | -0.042408 | | 3 1 1 1 | 3 6 2 2 | 8 17 | (-) 456 | 0.023048 | | 4 1 2 1 | 2 6 1 2 | 17 17 | (-) 465 | 0.017201 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9976 Printed all single excitations greater than 0.199465 Printed all double excitations greater than 0.014621 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.8924 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3993 % Double Excitation Contribution (+/-): 0.0699 % / 0.5308 % ||T1||/||T2|| : 12.8638 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 11 | | 0.217546 | | 3 1 | 2 3 | 12 | | 0.972126 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 6 2 2 | 6 17 | (-) 454 | -0.019846 | | 1 1 3 1 | 5 6 1 2 | 22 17 | (-) 470 | 0.018224 | | 1 1 3 1 | 3 7 1 2 | 20 18 | (-) 496 | -0.035646 | | 1 1 3 1 | 4 7 1 2 | 21 18 | (-) 497 | -0.025326 | | 1 1 3 1 | 6 7 1 2 | 23 18 | (-) 499 | 0.020531 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9977 Printed all single excitations greater than 0.199398 Printed all double excitations greater than 0.015501 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.241065 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.241156 6.562178 Converged root to diff. -0.000091 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 1 -122.478602192551094 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.5622 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4690 % Double Excitation Contribution (+/-): 0.0475 % / 0.4835 % ||T1||/||T2|| : 13.6860 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 11 | | 0.970540 | | 3 1 | 2 3 | 12 | | -0.224018 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 6 1 2 | 5 17 | (-) 453 | -0.020072 | | 3 1 1 1 | 1 6 2 2 | 6 17 | (-) 454 | -0.042298 | | 3 1 1 1 | 3 6 2 2 | 8 17 | (-) 456 | 0.023035 | | 4 1 2 1 | 2 6 1 2 | 17 17 | (-) 465 | 0.017110 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9976 Printed all single excitations greater than 0.199468 Printed all double excitations greater than 0.014575 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1488 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= 0.887743 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.6443083177 17.5325211837 2 0.8603449940 23.4111781847 3 0.8791798330 23.9237002260 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -122.075449468788918 @@ 4 2 -121.859412792532993 @@ 4 3 -121.840577953507349 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 17.5325 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 8.1156 % Double Excitation Contribution : 91.8844 % ||T1||/||T2|| : 0.2972 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 | 12 | | 0.080288 | | 3 2 | 1 1 | 7 | | 0.080288 | | 4 1 | 1 3 | 5 | | -0.259392 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 3 | 11 11 | 291 | 0.854949 | | 3 2 1 1 | 2 1 3 3 | 12 11 | 292 | -0.297440 | | 3 2 1 1 | 1 2 3 3 | 11 12 | 319 | -0.297440 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9940 Printed all single excitations greater than 0.056976 Printed all double excitations greater than 0.191713 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 23.4112 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 16.9646 % Double Excitation Contribution : 83.0354 % ||T1||/||T2|| : 0.4520 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 | 12 | | 0.289904 | | 3 2 | 1 1 | 7 | | -0.289904 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 3 3 | 12 11 | 292 | 0.638014 | | 3 2 1 1 | 1 2 3 3 | 11 12 | 319 | -0.638014 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9911 Printed all single excitations greater than 0.082376 Printed all double excitations greater than 0.182248 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 23.9237 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 68.5320 % Double Excitation Contribution : 31.4680 % ||T1||/||T2|| : 1.4757 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 3 | 5 | | 0.824166 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 3 | 11 11 | 291 | 0.382510 | | 3 2 1 1 | 2 1 3 3 | 12 11 | 292 | 0.201352 | | 3 2 1 1 | 1 2 3 3 | 11 12 | 319 | 0.201352 | | 3 2 1 1 | 2 2 3 3 | 12 12 | 320 | -0.226753 | | 4 1 1 1 | 1 2 2 2 | 3 13 | 979 | 0.116842 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9858 Printed all single excitations greater than 0.165568 Printed all double excitations greater than 0.112193 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= 0.879180 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.644407 17.535208 2 0.860392 23.412448 3 0.879213 23.924590 Converged root to diff. -0.000033 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -121.840545267966604 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 17.5352 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 8.1220 % Double Excitation Contribution : 91.8780 % ||T1||/||T2|| : 0.2973 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 | 12 | | 0.080283 | | 3 2 | 1 1 | 7 | | 0.080283 | | 4 1 | 1 3 | 5 | | -0.259519 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 3 | 11 11 | 291 | 0.854883 | | 3 2 1 1 | 2 1 3 3 | 12 11 | 292 | -0.297480 | | 3 2 1 1 | 1 2 3 3 | 11 12 | 319 | -0.297480 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9940 Printed all single excitations greater than 0.056998 Printed all double excitations greater than 0.191706 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 23.4124 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 16.9646 % Double Excitation Contribution : 83.0354 % ||T1||/||T2|| : 0.4520 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 | 12 | | 0.289904 | | 3 2 | 1 1 | 7 | | -0.289904 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 3 3 | 12 11 | 292 | 0.638014 | | 3 2 1 1 | 1 2 3 3 | 11 12 | 319 | -0.638014 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9911 Printed all single excitations greater than 0.082376 Printed all double excitations greater than 0.182248 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 23.9246 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 68.5314 % Double Excitation Contribution : 31.4686 % ||T1||/||T2|| : 1.4757 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 3 | 5 | | 0.824158 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 3 | 11 11 | 291 | 0.382607 | | 3 2 1 1 | 2 1 3 3 | 12 11 | 292 | 0.201278 | | 3 2 1 1 | 1 2 3 3 | 11 12 | 319 | 0.201278 | | 3 2 1 1 | 2 2 3 3 | 12 12 | 320 | -0.226728 | | 4 1 1 1 | 1 2 2 2 | 3 13 | 979 | 0.116844 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9858 Printed all single excitations greater than 0.165567 Printed all double excitations greater than 0.112194 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= 0.860392 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.644622 17.541064 2 0.860501 23.415417 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= 0.860501 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.644621 17.541030 2 0.860500 23.415401 Converged root to diff. 0.000001 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -121.859257614369000 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 17.5410 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 8.1347 % Double Excitation Contribution : 91.8653 % ||T1||/||T2|| : 0.2976 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 | 12 | | 0.080350 | | 3 2 | 1 1 | 7 | | 0.080350 | | 4 1 | 1 3 | 5 | | -0.259721 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 3 | 11 11 | 291 | 0.854740 | | 3 2 1 1 | 2 1 3 3 | 12 11 | 292 | -0.297590 | | 3 2 1 1 | 1 2 3 3 | 11 12 | 319 | -0.297590 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9940 Printed all single excitations greater than 0.057043 Printed all double excitations greater than 0.191693 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 23.4154 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 17.0523 % Double Excitation Contribution : 82.9477 % ||T1||/||T2|| : 0.4534 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 | 12 | | 0.290648 | | 3 2 | 1 1 | 7 | | -0.290648 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 3 3 | 12 11 | 292 | 0.637667 | | 3 2 1 1 | 1 2 3 3 | 11 12 | 319 | -0.637667 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9911 Printed all single excitations greater than 0.082589 Printed all double excitations greater than 0.182151 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.644621 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.646890 17.602765 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.646890 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.646868 17.602167 Converged root to diff. 0.000022 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -122.072890024451993 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 17.6022 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 8.3089 % Double Excitation Contribution : 91.6911 % ||T1||/||T2|| : 0.3010 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 | 12 | | 0.080974 | | 3 2 | 1 1 | 7 | | 0.080974 | | 4 1 | 1 3 | 5 | | -0.262648 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 3 | 11 11 | 291 | 0.852883 | | 3 2 1 1 | 2 1 3 3 | 12 11 | 292 | -0.298848 | | 3 2 1 1 | 1 2 3 3 | 11 12 | 319 | -0.298848 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9940 Printed all single excitations greater than 0.057650 Printed all double excitations greater than 0.191511 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 2960 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= 0.877596 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.6324982072 17.2111517275 2 0.8239083460 22.4196865567 3 0.8656958428 23.5567821864 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -122.087259579355305 @@ 4 2 -121.895849440530995 @@ 4 3 -121.854061943765046 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 17.2112 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 5.4865 % Double Excitation Contribution (+/-): 0.3052 % / 94.2084 % ||T1||/||T2|| : 0.2409 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 | 12 | | -0.161390 | | 3 2 | 1 1 | 7 | | 0.161390 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 3 | 11 11 | (-) 291 | -0.881305 | | 3 2 1 1 | 2 1 3 3 | 12 11 | (-) 292 | 0.277751 | | 3 2 1 1 | 1 2 3 3 | 11 12 | (-) 319 | 0.277751 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9915 Printed all single excitations greater than 0.046847 Printed all double excitations greater than 0.194436 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 22.4197 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4317 % Double Excitation Contribution (+/-): 0.0901 % / 0.4782 % ||T1||/||T2|| : 13.2273 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 3 | 5 | | 0.958034 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 2 2 2 | 3 13 | (-) 979 | -0.026753 | | 4 1 1 1 | 2 2 2 2 | 4 13 | (-) 980 | -0.028438 | | 4 1 1 1 | 2 2 3 2 | 6 13 | (-) 982 | 0.024702 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9591 Printed all single excitations greater than 0.199431 Printed all double excitations greater than 0.015077 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 23.5568 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 63.9753 % Double Excitation Contribution (+/-): 0.4082 % / 35.6165 % ||T1||/||T2|| : 1.3326 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 | 12 | | 0.541597 | | 3 2 | 1 1 | 7 | | 0.541597 | | 4 1 | 1 3 | 5 | | -0.194992 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 3 3 | 12 11 | (-) 292 | 0.414482 | | 3 2 1 1 | 1 2 3 3 | 11 12 | (-) 319 | -0.414482 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9840 Printed all single excitations greater than 0.159969 Printed all double excitations greater than 0.120041 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= 0.865696 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.632646 17.215180 2 0.823912 22.419784 3 0.865732 23.557777 Converged root to diff. -0.000037 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -121.854025390537203 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 17.2152 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 5.4895 % Double Excitation Contribution (+/-): 0.3050 % / 94.2055 % ||T1||/||T2|| : 0.2410 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 | 12 | | -0.161436 | | 3 2 | 1 1 | 7 | | 0.161436 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 3 | 11 11 | (-) 291 | -0.881264 | | 3 2 1 1 | 2 1 3 3 | 12 11 | (-) 292 | 0.277795 | | 3 2 1 1 | 1 2 3 3 | 11 12 | (-) 319 | 0.277795 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9915 Printed all single excitations greater than 0.046859 Printed all double excitations greater than 0.194433 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 22.4198 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4318 % Double Excitation Contribution (+/-): 0.0901 % / 0.4781 % ||T1||/||T2|| : 13.2285 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 3 | 5 | | 0.958021 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 2 2 2 | 3 13 | (-) 979 | -0.026751 | | 4 1 1 1 | 2 2 2 2 | 4 13 | (-) 980 | -0.028435 | | 4 1 1 1 | 2 2 3 2 | 6 13 | (-) 982 | 0.024701 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9591 Printed all single excitations greater than 0.199431 Printed all double excitations greater than 0.015076 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 23.5578 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 63.9849 % Double Excitation Contribution (+/-): 0.4078 % / 35.6073 % ||T1||/||T2|| : 1.3329 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 | 12 | | 0.541644 | | 3 2 | 1 1 | 7 | | 0.541644 | | 4 1 | 1 3 | 5 | | -0.194982 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 3 3 | 12 11 | (-) 292 | 0.414433 | | 3 2 1 1 | 1 2 3 3 | 11 12 | (-) 319 | -0.414433 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9840 Printed all single excitations greater than 0.159981 Printed all double excitations greater than 0.120025 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= 0.823912 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.633161 17.229192 2 0.823932 22.420344 Converged root to diff. -0.000021 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -121.895825298195689 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 17.2292 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 5.5097 % Double Excitation Contribution (+/-): 0.3043 % / 94.1860 % ||T1||/||T2|| : 0.2415 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 | 12 | | -0.161732 | | 3 2 | 1 1 | 7 | | 0.161732 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 3 | 11 11 | (-) 291 | -0.880955 | | 3 2 1 1 | 2 1 3 3 | 12 11 | (-) 292 | 0.278122 | | 3 2 1 1 | 1 2 3 3 | 11 12 | (-) 319 | 0.278122 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9915 Printed all single excitations greater than 0.046946 Printed all double excitations greater than 0.194412 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 22.4203 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4326 % Double Excitation Contribution (+/-): 0.0899 % / 0.4776 % ||T1||/||T2|| : 13.2373 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 3 | 5 | | 0.958010 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 2 2 2 | 3 13 | (-) 979 | -0.026728 | | 4 1 1 1 | 2 2 2 2 | 4 13 | (-) 980 | -0.028430 | | 4 1 1 1 | 2 2 3 2 | 6 13 | (-) 982 | 0.024702 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9591 Printed all single excitations greater than 0.199432 Printed all double excitations greater than 0.015066 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.633161 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.635317 17.287853 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.635317 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.635295 17.287266 Converged root to diff. 0.000022 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -122.084462447744443 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 17.2873 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 5.5913 % Double Excitation Contribution (+/-): 0.3017 % / 94.1069 % ||T1||/||T2|| : 0.2434 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 | 12 | | -0.162921 | | 3 2 | 1 1 | 7 | | 0.162921 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 3 | 11 11 | (-) 291 | -0.879832 | | 3 2 1 1 | 2 1 3 3 | 12 11 | (-) 292 | 0.279242 | | 3 2 1 1 | 1 2 3 3 | 11 12 | (-) 319 | 0.279242 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9915 Printed all single excitations greater than 0.047292 Printed all double excitations greater than 0.194328 ******************************************************************************* ******************************************************************************* * * * * * SUMMARY OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* Total SCF energy: -122.4811756446 Total MP2 energy: -122.7026347860 Total CC2 energy: -122.7037983620 +=============================================================================+ | sym. | Exci. | CC2 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.3397932 | 9.24624 | 74575.979 | 97.93 | | ^1A1 | 2 | 0.5404074 | 14.70523 | 118605.724 | 98.68 | | ^1A1 | 3 | 0.7999734 | 21.76838 | 175573.857 | 96.17 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.3142842 | 8.55211 | 68977.410 | 99.58 | | ^3A1 | 2 | 0.4314186 | 11.73950 | 94685.433 | 99.84 | | ^3A1 | 3 | 0.7709835 | 20.97953 | 169211.325 | 98.72 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.3125077 | 8.50377 | 68587.518 | 97.67 | | ^1B1 | 2 | 0.6390182 | 17.38857 | 140248.293 | 98.03 | | ^1B1 | 3 | 0.7746604 | 21.07958 | 170018.296 | 95.93 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.2380623 | 6.47801 | 52248.644 | 99.74 | | ^3B1 | 2 | 0.5459594 | 14.85631 | 119824.246 | 99.78 | | ^3B1 | 3 | 0.7650469 | 20.81798 | 167908.377 | 98.52 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.3125077 | 8.50377 | 68587.518 | 97.67 | | ^1B2 | 2 | 0.6390182 | 17.38857 | 140248.293 | 98.03 | | ^1B2 | 3 | 0.7746604 | 21.07958 | 170018.296 | 95.93 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.2380623 | 6.47801 | 52248.644 | 99.74 | | ^3B2 | 2 | 0.5459594 | 14.85631 | 119824.246 | 99.78 | | ^3B2 | 3 | 0.7650469 | 20.81798 | 167908.377 | 98.52 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.8722824 | 23.73601 | 191443.863 | 91.08 | | ^1A2 | 2 | 0.9036367 | 24.58921 | 198325.328 | 96.29 | | ^1A2 | 3 | 0.9040770 | 24.60119 | 198421.961 | 96.58 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.8224523 | 22.38007 | 180507.417 | 99.77 | | ^3A2 | 2 | 0.8950752 | 24.35623 | 196446.292 | 98.93 | | ^3A2 | 3 | 0.9016754 | 24.53584 | 197894.870 | 98.39 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -122.3640051976 2 ^1A1 -122.1633909134 3 ^1A1 -121.9038250021 1 ^3A1 -122.3895141558 2 ^3A1 -122.2723797806 3 ^3A1 -121.9328148305 1 ^1B1 -122.3912906345 2 ^1B1 -122.0647801168 3 ^1B1 -121.9291380006 1 ^3B1 -122.4657360219 2 ^3B1 -122.1578389191 3 ^3B1 -121.9387514990 1 ^1B2 -122.3912906345 2 ^1B2 -122.0647801168 3 ^1B2 -121.9291380006 1 ^3B2 -122.4657360219 2 ^3B2 -122.1578389191 3 ^3B2 -121.9387514990 1 ^1A2 -121.8315159341 2 ^1A2 -121.8001616724 3 ^1A2 -121.7997213764 1 ^3A2 -121.8813460471 2 ^3A2 -121.8087231903 3 ^3A2 -121.8021229828 Total SCF energy: -122.4811756446 Total RSTAR energy: -122.7037983620 Total CCSD energy: -122.7161418692 +=============================================================================+ | sym. | Exci. | CCSD Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.3383102 | 9.20589 | 74250.508 | 96.28 | | ^1A1 | 2 | 0.5354253 | 14.56966 | 117512.280 | 96.71 | | ^1A1 | 3 | 0.7252107 | 19.73399 | 159165.352 | 6.02 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.3150722 | 8.57355 | 69150.362 | 99.26 | | ^3A1 | 2 | 0.4353824 | 11.84736 | 95555.386 | 99.64 | | ^3A1 | 3 | 0.7760664 | 21.11784 | 170326.887 | 98.67 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.3086351 | 8.39839 | 67737.566 | 95.27 | | ^1B1 | 2 | 0.6310990 | 17.17308 | 138510.228 | 92.78 | | ^1B1 | 3 | 0.7815978 | 21.26836 | 171540.879 | 83.32 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.2409244 | 6.55589 | 52876.787 | 99.51 | | ^3B1 | 2 | 0.5481779 | 14.91668 | 120311.148 | 99.46 | | ^3B1 | 3 | 0.7633048 | 20.77058 | 167526.041 | 69.42 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.3086351 | 8.39839 | 67737.566 | 95.27 | | ^1B2 | 2 | 0.6310990 | 17.17308 | 138510.228 | 92.78 | | ^1B2 | 3 | 0.7815978 | 21.26836 | 171540.879 | 83.32 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.2409244 | 6.55589 | 52876.787 | 99.51 | | ^3B2 | 2 | 0.5481779 | 14.91668 | 120311.148 | 99.46 | | ^3B2 | 3 | 0.7633048 | 20.77058 | 167526.041 | 69.42 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.6782608 | 18.45642 | 148861.048 | 11.20 | | ^1A2 | 2 | 0.8777997 | 23.88615 | 192654.771 | 36.72 | | ^1A2 | 3 | 0.8877430 | 24.15672 | 194837.060 | 78.31 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.6696710 | 18.22267 | 146975.784 | 7.57 | | ^3A2 | 2 | 0.8244715 | 22.43501 | 180950.571 | 99.50 | | ^3A2 | 3 | 0.8775960 | 23.88060 | 192610.065 | 84.35 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -122.3778316567 2 ^1A1 -122.1807165218 3 ^1A1 -121.9909311598 1 ^3A1 -122.4010696349 2 ^3A1 -122.2807594904 3 ^3A1 -121.9400754638 1 ^1B1 -122.4075068062 2 ^1B1 -122.0850428269 3 ^1B1 -121.9345441056 1 ^3B1 -122.4752175001 2 ^3B1 -122.1679639409 3 ^3B1 -121.9528370559 1 ^1B2 -122.4075068062 2 ^1B2 -122.0850428269 3 ^1B2 -121.9345441056 1 ^3B2 -122.4752175001 2 ^3B2 -122.1679639409 3 ^3B2 -121.9528370559 1 ^1A2 -122.0378810239 2 ^1A2 -121.8383421355 3 ^1A2 -121.8283988942 1 ^3A2 -122.0464709152 2 ^3A2 -121.8916703979 3 ^3A2 -121.8385458300 Total SCF energy: -122.4811756446 Total RSTAR energy: -122.7161418692 Total CC3 energy: -122.7197577865 +=============================================================================+ | sym. | Exci. | CC3 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.3377957 | 9.19189 | 74137.590 | 95.85 | | ^1A1 | 2 | 0.5341272 | 14.53434 | 117227.380 | 96.32 | | ^1A1 | 3 | 0.6911766 | 18.80787 | 151695.726 | 5.49 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.3147544 | 8.56490 | 69080.603 | 99.19 | | ^3A1 | 2 | 0.4360545 | 11.86565 | 95702.890 | 99.60 | | ^3A1 | 3 | 0.7800990 | 21.22757 | 171211.938 | 98.22 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.3081859 | 8.38617 | 67638.988 | 94.90 | | ^1B1 | 2 | 0.6288543 | 17.11199 | 138017.555 | 91.61 | | ^1B1 | 3 | 0.7465204 | 20.31385 | 163842.299 | 3.55 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.2411556 | 6.56218 | 52927.535 | 99.47 | | ^3B1 | 2 | 0.5472850 | 14.89238 | 120115.163 | 99.40 | | ^3B1 | 3 | 0.7220052 | 19.64676 | 158461.817 | 11.39 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.3081859 | 8.38617 | 67638.988 | 94.90 | | ^1B2 | 2 | 0.6288543 | 17.11199 | 138017.555 | 91.61 | | ^1B2 | 3 | 0.7465204 | 20.31385 | 163842.299 | 3.55 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.2411556 | 6.56218 | 52927.535 | 99.47 | | ^3B2 | 2 | 0.5472850 | 14.89238 | 120115.163 | 99.40 | | ^3B2 | 3 | 0.7220052 | 19.64676 | 158461.817 | 11.39 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.6468678 | 17.60217 | 141971.062 | 8.31 | | ^1A2 | 2 | 0.8605002 | 23.41540 | 188857.956 | 17.05 | | ^1A2 | 3 | 0.8792125 | 23.92459 | 192964.842 | 68.53 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.6352953 | 17.28727 | 139431.209 | 5.59 | | ^3A2 | 2 | 0.8239325 | 22.42034 | 180832.277 | 99.43 | | ^3A2 | 3 | 0.8657324 | 23.55778 | 190006.297 | 63.98 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -122.3819620663 2 ^1A1 -122.1856305380 3 ^1A1 -122.0285811946 1 ^3A1 -122.4050033954 2 ^3A1 -122.2837033312 3 ^3A1 -121.9396587927 1 ^1B1 -122.4115718778 2 ^1B1 -122.0909035300 3 ^1B1 -121.9732373369 1 ^3B1 -122.4786021926 2 ^3B1 -122.1724728277 3 ^3B1 -121.9977526150 1 ^1B2 -122.4115718778 2 ^1B2 -122.0909035300 3 ^1B2 -121.9732373369 1 ^3B2 -122.4786021926 2 ^3B2 -122.1724728277 3 ^3B2 -121.9977526150 1 ^1A2 -122.0728900245 2 ^1A2 -121.8592576144 3 ^1A2 -121.8405452680 1 ^3A2 -122.0844624477 2 ^3A2 -121.8958252982 3 ^3A2 -121.8540253905 1 a.u. = 27.21138 eV. 1 a.u. = 219474.62934 cm-1. ******************************************************************************* ******************************************************************************* * * * * * END OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* CPU and wall time for CC : 772.823 112.379 Date and time (Linux) : Wed Oct 9 15:38:28 2019 Host name : nazare079.cluster .-------------------------------------. | End of Coupled Cluster Section (CC) | `-------------------------------------' Total CPU time used in DALTON: 12 minutes 53 seconds Total wall time used in DALTON: 1 minute 53 seconds Date and time (Linux) : Wed Oct 9 15:38:28 2019 Host name : nazare079.cluster