************************************************************************ *************** 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 16:42:11 2019 Host name : nazare072.cluster * Work memory size : 6400000000 = 47.684 gigabytes. * Directories for basis set searches: 1) /home/CEISAM/jacquemin-d/TITOU/LIF/DZ 2) /home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis Compilation information ----------------------- Who compiled | blondel-a Host | jaws.cluster System | Linux-3.10.0-862.9.1.el7.x86_64 CMake generator | Unix Makefiles Processor | x86_64 64-bit integers | ON MPI | OFF Fortran compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/ifort Fortran compiler version | ifort (IFORT) 18.0.3 20180410 C compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/icc C compiler version | icc (ICC) 18.0.3 20180410 C++ compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/icpc C++ compiler version | icpc (ICC) 18.0.3 20180410 Static linking | ON Last Git revision | 9303ffee678b31bc7478a34c517e03bc6fdd0083 Git branch | master Configuration time | 2018-07-26 15:11:23.544354 Content of the .dal input file ---------------------------------- **DALTON INPUT .RUN WAVE FUNCTIONS **INTEGRALS .DIPLEN .DEROVL .DERHAM **WAVE FUNCTIONS .CC *CC INP .CC2 .CCSD .CC3 *CCEXCI .NCCEXCI 3 3 3 3 3 3 3 3 **END OF DALTON INPUT Content of the .mol file ---------------------------- BASIS cc-pVDZ CO/Scan Dalton Run w/o symmetry AtomTypes=2 Charge=0 Cartesian Charge=3.0 Atoms=1 Li 0.0000000 0.0000000000 0.000 Charge=9.0 Atoms=1 F 0.00000000 0.0000000000 3.000 ******************************************************************* *********** 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: 3.00000 Number of symmetry independent centers: 1 Number of basis sets to read; 2 Basis set file used for this atomic type with Z = 3 : "/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 0.80909068 Isotope 1 3 : 0.00000000 0.00000000 -2.19090932 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 --------------- Li 7.016005 F 18.998403 Total mass: 26.014408 amu Natural abundance: 92.500 % 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 ---------------------------------------------------------------------- Li 1 3.0000 27 15 [9s4p1d|3s2p1d] F 1 9.0000 27 15 [9s4p1d|3s2p1d] ---------------------------------------------------------------------- total: 2 12.0000 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 Li : 1 x 0.0000000000 2 y 0.0000000000 3 z -2.1909093222 F : 4 x 0.0000000000 5 y 0.0000000000 6 z 0.8090906778 Symmetry Coordinates -------------------- Number of coordinates in each symmetry: 2 2 2 0 Symmetry A1 ( 1) 1 Li z 3 2 F z 6 Symmetry B1 ( 2) 3 Li x 1 4 F x 4 Symmetry B2 ( 3) 5 Li y 2 6 F y 5 Interatomic separations (in Angstrom): -------------------------------------- Li F ------ ------ Li : 0.000000 F : 1.587532 0.000000 Max interatomic separation is 1.5875 Angstrom ( 3.0000 Bohr) between atoms 2 and 1, "F " and "Li ". Min YX interatomic separation is 1.5875 Angstrom ( 3.0000 Bohr) Bond distances (Angstrom): -------------------------- atom 1 atom 2 distance ------ ------ -------- bond distance: F Li 1.587532 Principal moments of inertia (u*A**2) and principal axes -------------------------------------------------------- IA 0.000000 0.000000 0.000000 1.000000 IB 12.913317 0.000000 1.000000 0.000000 IC 12.913317 1.000000 0.000000 0.000000 Rotational constants -------------------- @ The molecule is linear. B = 39136.27 MHz ( 1.305445 cm-1) @ Nuclear repulsion energy : 9.000000000000 Hartree Symmetry Orbitals ----------------- Number of orbitals in each symmetry: 16 6 6 2 Symmetry A1 ( 1) 1 Li s 1 2 Li s 2 3 Li s 3 4 Li pz 6 5 Li pz 9 6 Li dxx 10 7 Li dyy 13 8 Li 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 Li px 4 18 Li px 7 19 Li dxz 12 20 F px 19 21 F px 22 22 F dxz 27 Symmetry B2 ( 3) 23 Li py 5 24 Li py 8 25 Li dyz 14 26 F py 20 27 F py 23 28 F dyz 29 Symmetry A2 ( 4) 29 Li 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 0.70908813 1.80232214 6.01189955 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: 0.08 seconds Total wall time used in HERMIT: 0.05 seconds .----------------------------------. | End of Integral Section (HERMIT) | `----------------------------------' .--------------------------------------------. | Starting in Wave Function Section (SIRIUS) | `--------------------------------------------' NCCEXCI for singlet: 3 3 3 3 NCCEXCI for triplet: 3 3 3 3 *** Output from Huckel module : Using EWMO model: T Using EHT model: F Number of Huckel orbitals each symmetry: 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 -26.383097 -2.496950 -1.598498 -0.721150 -0.182008 -0.107498 Huckel EWMO eigenvalues for symmetry : 2 -0.735913 -0.124087 Huckel EWMO eigenvalues for symmetry : 3 -0.735913 -0.124087 ********************************************************************** *SIRIUS* a direct, restricted step, second order MCSCF program * ********************************************************************** Date and time (Linux) : Wed Oct 9 16:42:11 2019 Host name : nazare072.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 12 @ 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 6 | 4 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 -Excitation energies calculated *********************************************** ***** DIIS acceleration of SCF iterations ***** *********************************************** C1-DIIS algorithm; max error vectors = 8 Automatic occupation of symmetries with 12 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 -106.856448936 1.49D+00 -1.07D+02 4 1 1 0 Virial theorem: -V/T = 1.976857 @ MULPOP Li 0.74; F -0.74; 1 Level shift: doubly occupied orbital energies shifted by -2.00D-01 ----------------------------------------------------------------------------- @ 2 -106.924263399 7.76D-01 -6.78D-02 4 1 1 0 Virial theorem: -V/T = 2.013428 @ MULPOP Li 0.55; F -0.55; 2 Level shift: doubly occupied orbital energies shifted by -2.00D-01 ----------------------------------------------------------------------------- @ 3 -106.944591481 8.72D-02 -2.03D-02 4 1 1 0 Virial theorem: -V/T = 2.001862 @ MULPOP Li 0.61; F -0.61; 3 Level shift: doubly occupied orbital energies shifted by -5.00D-02 ----------------------------------------------------------------------------- @ 4 -106.945265390 1.51D-02 -6.74D-04 4 1 1 0 Virial theorem: -V/T = 2.000575 @ MULPOP Li 0.62; F -0.62; 4 Level shift: doubly occupied orbital energies shifted by -1.25D-02 ----------------------------------------------------------------------------- @ 5 -106.945316595 2.60D-03 -5.12D-05 4 1 1 0 Virial theorem: -V/T = 2.000618 @ MULPOP Li 0.62; F -0.62; ----------------------------------------------------------------------------- @ 6 -106.945318211 3.28D-04 -1.62D-06 4 1 1 0 Virial theorem: -V/T = 2.000638 @ MULPOP Li 0.62; F -0.62; ----------------------------------------------------------------------------- @ 7 -106.945318239 7.84D-05 -2.83D-08 4 1 1 0 Virial theorem: -V/T = 2.000641 @ MULPOP Li 0.62; F -0.62; ----------------------------------------------------------------------------- @ 8 -106.945318240 1.74D-05 -1.35D-09 4 1 1 0 Virial theorem: -V/T = 2.000640 @ MULPOP Li 0.62; F -0.62; ----------------------------------------------------------------------------- @ 9 -106.945318240 3.18D-06 -6.15D-11 4 1 1 0 Virial theorem: -V/T = 2.000640 @ MULPOP Li 0.62; F -0.62; ----------------------------------------------------------------------------- @ 10 -106.945318240 4.69D-07 -8.10D-13 4 1 1 0 @ *** DIIS converged in 10 iterations ! @ Converged SCF energy, gradient: -106.945318240336 4.69D-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 : 12 Orbital occupations : 4 1 1 0 Sym Hartree-Fock orbital energies 1 A1 -26.11131908 -2.44762022 -1.36948834 -0.48563953 -0.00306770 0.08721978 0.15234696 0.29301316 0.36490469 0.53298459 0.76620045 1.69023934 2.45443290 4.16457124 4.17026254 8.39380831 2 B1 -0.46147202 0.04943332 0.19074052 0.43711187 1.79089283 4.16315490 3 B2 -0.46147202 0.04943332 0.19074052 0.43711187 1.79089283 4.16315490 4 A2 0.36490469 4.16457124 E(LUMO) : -0.00306770 au (symmetry 1) - E(HOMO) : -0.46147202 au (symmetry 2) ------------------------------------------ gap : 0.45840432 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: -106.945318240336 @ Nuclear repulsion: 9.000000000000 @ Electronic energy: -115.945318240336 @ Final gradient norm: 0.000000469309 Date and time (Linux) : Wed Oct 9 16:42:11 2019 Host name : nazare072.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 Li :s 0.0004 1.0014 0.0561 0.0698 -0.1518 -0.0950 -0.4471 2 Li :s 0.0010 0.0103 -0.0365 -0.1286 -0.0739 -0.0284 -1.3576 3 Li :s -0.0002 -0.0034 -0.0016 0.0587 0.8803 0.4151 1.5843 4 Li :pz 0.0008 -0.0071 -0.0399 -0.0801 -0.1974 -0.4392 0.6528 5 Li :pz -0.0002 0.0031 0.0044 0.0615 -0.4110 1.0847 -0.2839 6 Li :dxx -0.0002 -0.0022 0.0049 -0.0006 -0.0014 0.0664 -0.0284 7 Li :dyy -0.0002 -0.0022 0.0049 -0.0006 -0.0014 0.0664 -0.0284 8 Li :dzz 0.0002 -0.0033 -0.0051 0.0215 0.0258 -0.0647 -0.1716 9 F :s 1.0005 -0.0007 0.0097 0.0057 0.0005 -0.0087 -0.0011 10 F :s 0.0035 0.0198 -0.9427 0.0870 -0.0238 -0.1131 -0.0422 11 F :s -0.0021 0.0009 -0.0321 -0.0135 -0.0165 0.0543 0.0170 12 F :pz -0.0005 -0.0136 0.0328 0.9123 0.0315 -0.0149 -0.0311 13 F :pz 0.0006 0.0042 0.0101 0.0782 0.0095 -0.0863 -0.0005 Orbital 8 9 10 11 12 13 14 1 Li :s -0.2701 0.0000 -0.2715 -1.0447 0.4085 0.5216 -0.0000 2 Li :s -0.7783 0.0000 -0.6803 -4.2523 0.9102 1.3658 0.0000 3 Li :s 0.7861 -0.0000 0.4212 -0.2471 -0.2000 -0.2207 -0.0000 4 Li :pz -0.7797 -0.0000 -1.3049 -0.2731 0.1507 1.0703 -0.0000 5 Li :pz 0.4921 0.0000 0.3919 0.1427 -0.1709 -0.2749 -0.0000 6 Li :dxx -0.2618 -0.4999 0.2293 1.1486 -0.1196 -0.2911 -0.0200 7 Li :dyy -0.2618 0.4999 0.2293 1.1486 -0.1196 -0.2911 0.0200 8 Li :dzz 0.2752 -0.0000 -0.7755 1.0758 -0.2508 0.2152 0.0000 9 F :s 0.0038 0.0000 -0.0703 -0.0054 -0.0484 0.7452 -0.0000 10 F :s 0.1238 0.0000 0.1393 0.0736 -0.2263 3.0237 -0.0000 11 F :s 0.0015 0.0000 1.2849 0.1283 0.2868 -4.7610 0.0000 12 F :pz -0.2091 -0.0000 -0.0120 -0.1072 -1.3815 -0.1921 0.0000 13 F :pz -0.1006 0.0000 -0.2355 -0.2885 1.8051 0.5102 -0.0000 14 F :dxx -0.0011 -0.0031 -0.0278 -0.0007 -0.0163 0.1488 0.5003 15 F :dyy -0.0011 0.0031 -0.0278 -0.0007 -0.0163 0.1488 -0.5003 16 F :dzz 0.0020 0.0000 -0.0219 -0.0060 -0.0076 0.1564 -0.0000 Molecular orbitals for symmetry species 2 (B1 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 1 Li :px -0.1294 0.0209 -1.2385 -0.4498 -0.3344 0.0746 2 Li :px 0.0074 -1.0070 0.7877 0.1372 0.0666 -0.0339 3 Li :dxz -0.0668 0.1016 0.2649 -1.0862 -0.3934 0.0707 4 F :px -0.9065 0.1028 0.1380 0.2803 -1.3915 0.0508 5 F :px -0.0480 0.0082 0.0199 0.2970 1.9187 -0.0955 6 F :dxz 0.0079 -0.0001 0.0040 0.0039 0.0176 1.0017 Molecular orbitals for symmetry species 3 (B2 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 1 Li :py -0.1294 0.0209 -1.2385 -0.4498 -0.3344 0.0746 2 Li :py 0.0074 -1.0070 0.7877 0.1372 0.0666 -0.0339 3 Li :dyz -0.0668 0.1016 0.2649 -1.0862 -0.3934 0.0707 4 F :py -0.9065 0.1028 0.1380 0.2803 -1.3915 0.0508 5 F :py -0.0480 0.0082 0.0199 0.2970 1.9187 -0.0955 6 F :dyz 0.0079 -0.0001 0.0040 0.0039 0.0176 1.0017 Molecular orbitals for symmetry species 4 (A2 ) ------------------------------------------------ Orbital 1 2 1 Li :dxy -0.9998 -0.0400 2 F :dxy -0.0061 1.0006 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 16:42:11 2019 Host name : nazare072.cluster NOTE: 1 informational messages have been issued. Check output, result, and error files for "INFO". .---------------------------------------. | End of Wave Function Section (SIRIUS) | `---------------------------------------' .------------------------------------------. | Starting in Coupled Cluster Section (CC) | `------------------------------------------' ******************************************************************************* ******************************************************************************* * * * * * START OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 58 Number of t2 amplitudes : 3072 Total number of amplitudes in ccsd : 3130 Iter. 1: Coupled cluster MP2 energy : -107.1601155223202255 Iter. 1: Coupled cluster CC2 energy : -107.1598526601878092 Iter. 2: Coupled cluster CC2 energy : -107.1631135060817144 Iter. 3: Coupled cluster CC2 energy : -107.1645163159321612 Iter. 4: Coupled cluster CC2 energy : -107.1646205273261643 Iter. 5: Coupled cluster CC2 energy : -107.1646144866711836 Iter. 6: Coupled cluster CC2 energy : -107.1646292673484595 Iter. 7: Coupled cluster CC2 energy : -107.1646355150845125 Iter. 8: Coupled cluster CC2 energy : -107.1646343821784910 Iter. 9: Coupled cluster CC2 energy : -107.1646340486466471 Iter. 10: Coupled cluster CC2 energy : -107.1646339721346095 Iter. 11: Coupled cluster CC2 energy : -107.1646337003665650 Iter. 12: Coupled cluster CC2 energy : -107.1646336135168269 Iter. 13: Coupled cluster CC2 energy : -107.1646336465068146 Iter. 14: Coupled cluster CC2 energy : -107.1646336555414933 CC2 energy converged to within 0.10D-07 is -107.164633655541 Final 2-norm of the CC vector function: 6.56588140D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -106.9453182403 Total MP2 energy: -107.1601155223 Total CC2 energy: -107.1646336555 +--------------------------------------------+ ! 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: 3130 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 37 Start vector guessed from diagonal ... selected element no. 49 Start vector guessed from diagonal ... selected element no. 54 SYMMETRY CLASS NR. 1 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1936738378 5.2701332116 2 0.2516511115 6.8477750828 3 0.2582591524 7.0275890216 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -106.970959817750298 @@ 1 2 -106.912982544007932 @@ 1 3 -106.906374503144050 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.2701 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.8239 % Double Excitation Contribution : 8.1761 % ||T1||/||T2|| : 3.3512 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 4 | 37 | | 0.896793 | | 1 1 | 2 4 | 38 | | 0.284939 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 4 1 4 4 | 40 37 | 817 | -0.102330 | | 1 1 1 1 | 8 1 4 4 | 44 37 | 983 | -0.075935 | | 2 1 2 1 | 1 1 1 4 | 49 37 | 1213 | -0.076718 | | 2 1 2 1 | 2 1 1 4 | 50 37 | 1262 | -0.076672 | | 2 1 2 1 | 3 1 1 4 | 51 37 | 1312 | -0.092400 | | 2 1 2 1 | 4 1 1 4 | 52 37 | 1363 | 0.060068 | | 3 1 3 1 | 1 1 1 4 | 54 37 | 1468 | -0.076718 | | 3 1 3 1 | 2 1 1 4 | 55 37 | 1522 | -0.076672 | | 3 1 3 1 | 3 1 1 4 | 56 37 | 1577 | -0.092400 | | 3 1 3 1 | 4 1 1 4 | 57 37 | 1633 | 0.060068 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9744 Printed all single excitations greater than 0.191650 Printed all double excitations greater than 0.057188 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.8478 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.7455 % Double Excitation Contribution : 7.2545 % ||T1||/||T2|| : 3.5756 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 49 | | -0.642812 | | 2 2 | 2 1 | 50 | | -0.213457 | | 3 3 | 1 1 | 54 | | 0.642812 | | 3 3 | 2 1 | 55 | | 0.213457 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 4 1 4 | 49 40 | 1216 | 0.058230 | | 3 1 3 1 | 1 4 1 4 | 54 40 | 1471 | -0.058230 | | 2 2 2 2 | 1 1 1 1 | 49 49 | 1225 | 0.062211 | | 2 2 2 2 | 2 1 1 1 | 50 49 | 1274 | 0.074986 | | 2 2 2 2 | 3 1 1 1 | 51 49 | 1324 | 0.074147 | | 3 2 3 2 | 3 1 1 1 | 56 49 | 1589 | 0.062558 | | 3 2 3 2 | 1 3 1 1 | 54 51 | 1482 | -0.062558 | | 3 3 3 3 | 1 1 1 1 | 54 54 | 1485 | -0.062211 | | 3 3 3 3 | 2 1 1 1 | 55 54 | 1539 | -0.074986 | | 3 3 3 3 | 3 1 1 1 | 56 54 | 1594 | -0.074147 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9809 Printed all single excitations greater than 0.192609 Printed all double excitations greater than 0.053868 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.0276 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.1143 % Double Excitation Contribution : 8.8857 % ||T1||/||T2|| : 3.2022 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 49 | | 0.654524 | | 3 3 | 1 1 | 54 | | 0.654524 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 1 1 1 1 | 49 49 | 1225 | -0.064398 | | 2 2 2 2 | 2 1 1 1 | 50 49 | 1274 | -0.072898 | | 2 2 2 2 | 3 1 1 1 | 51 49 | 1324 | -0.073989 | | 3 2 3 2 | 1 1 1 1 | 54 49 | 1480 | -0.110291 | | 3 2 3 2 | 2 1 1 1 | 55 49 | 1534 | -0.061990 | | 3 2 3 2 | 3 1 1 1 | 56 49 | 1589 | -0.063207 | | 3 2 3 2 | 1 2 1 1 | 54 50 | 1481 | -0.061990 | | 3 2 3 2 | 1 3 1 1 | 54 51 | 1482 | -0.063207 | | 3 3 3 3 | 1 1 1 1 | 54 54 | 1485 | -0.064398 | | 3 3 3 3 | 2 1 1 1 | 55 54 | 1539 | -0.072898 | | 3 3 3 3 | 3 1 1 1 | 56 54 | 1594 | -0.073989 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9563 Printed all single excitations greater than 0.190908 Printed all double excitations greater than 0.059618 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 6202 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 37 Start vector guessed from diagonal ... selected element no. 49 Start vector guessed from diagonal ... selected element no. 54 SYMMETRY CLASS NR. 1 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1925239765 5.2388438934 2 0.2462991750 6.7021414829 3 0.2503552789 6.8125136837 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -106.972109679070471 @@ 1 2 -106.918334480491737 @@ 1 3 -106.914278376621709 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.2388 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.7259 % Double Excitation Contribution (+/-): 1.2228 % / 2.0513 % ||T1||/||T2|| : 5.4353 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 4 | 37 | | 0.914150 | | 1 1 | 2 4 | 38 | | 0.300891 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 4 1 4 4 | 40 37 | (-) 817 | -0.049069 | | 1 1 1 1 | 8 1 4 4 | 44 37 | (-) 983 | -0.038981 | | 2 1 2 1 | 1 1 1 4 | 49 37 | (-) 1213 | -0.038719 | | 2 1 2 1 | 2 1 1 4 | 50 37 | (-) 1262 | -0.038733 | | 2 1 2 1 | 3 1 1 4 | 51 37 | (+) 1312 | -0.043483 | | 2 1 2 1 | 3 1 1 4 | 51 37 | (-) 1312 | -0.047010 | | 3 1 3 1 | 1 1 1 4 | 54 37 | (-) 1468 | -0.038719 | | 3 1 3 1 | 2 1 1 4 | 55 37 | (-) 1522 | -0.038733 | | 3 1 3 1 | 3 1 1 4 | 56 37 | (+) 1577 | -0.043483 | | 3 1 3 1 | 3 1 1 4 | 56 37 | (-) 1577 | -0.047010 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9718 Printed all single excitations greater than 0.196699 Printed all double excitations greater than 0.036189 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.7021 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.5168 % Double Excitation Contribution (+/-): 1.1062 % / 1.3771 % ||T1||/||T2|| : 6.2666 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 49 | | 0.645113 | | 2 2 | 2 1 | 50 | | 0.242368 | | 3 3 | 1 1 | 54 | | 0.645113 | | 3 3 | 2 1 | 55 | | 0.242368 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 3 1 1 1 | 51 49 | (-) 1324 | -0.035231 | | 3 2 3 2 | 1 1 1 1 | 54 49 | (+) 1480 | -0.048267 | | 3 3 3 3 | 3 1 1 1 | 56 54 | (-) 1594 | -0.035231 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9771 Printed all single excitations greater than 0.197501 Printed all double excitations greater than 0.031516 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 6.8125 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.3518 % Double Excitation Contribution (+/-): 0.7456 % / 1.9026 % ||T1||/||T2|| : 6.0632 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 49 | | 0.653874 | | 2 2 | 2 1 | 50 | | 0.227445 | | 3 3 | 1 1 | 54 | | -0.653874 | | 3 3 | 2 1 | 55 | | -0.227445 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 3 1 1 1 | 51 49 | (-) 1324 | -0.036375 | | 3 2 3 2 | 1 1 1 1 | 54 49 | (-) 1480 | -0.053915 | | 3 2 3 2 | 2 1 1 1 | 55 49 | (-) 1534 | -0.032587 | | 3 2 3 2 | 1 2 1 1 | 54 50 | (-) 1481 | -0.032587 | | 3 3 3 3 | 3 1 1 1 | 56 54 | (-) 1594 | 0.036375 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9830 Printed all single excitations greater than 0.197334 Printed all double excitations greater than 0.032546 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 2618 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 21 Start vector guessed from diagonal ... selected element no. 16 Start vector guessed from diagonal ... selected element no. 22 SYMMETRY CLASS NR. 2 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1844927431 5.0203029176 2 0.2619878568 7.1290522286 3 0.2756379031 7.5004888841 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -106.980140912400799 @@ 2 2 -106.902645798781421 @@ 2 3 -106.888995752439811 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.0203 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.6497 % Double Excitation Contribution : 8.3503 % ||T1||/||T2|| : 3.3130 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 | 21 | | 0.894719 | | 1 2 | 2 1 | 22 | | 0.288493 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 12 2 3 | 10 36 | 1200 | -0.085045 | | 2 1 1 1 | 4 12 3 3 | 14 36 | 1204 | -0.065897 | | 2 1 1 1 | 4 12 4 3 | 19 36 | 1209 | -0.090422 | | 2 1 1 1 | 5 12 4 3 | 20 36 | 1210 | -0.091186 | | 1 1 2 1 | 1 12 1 3 | 21 36 | 1211 | -0.103029 | | 1 1 2 1 | 2 12 1 3 | 22 36 | 1212 | 0.064648 | | 1 1 2 1 | 4 12 1 3 | 24 36 | 1214 | -0.075888 | | 1 1 2 1 | 5 12 1 3 | 25 36 | 1215 | -0.076531 | | 1 1 2 1 | 6 12 1 3 | 26 36 | 1216 | -0.089954 | | 1 1 2 1 | 7 12 1 3 | 27 36 | 1217 | 0.058279 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9745 Printed all single excitations greater than 0.191468 Printed all double excitations greater than 0.057794 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.1291 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.1161 % Double Excitation Contribution : 7.8839 % ||T1||/||T2|| : 3.4182 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 4 | 16 | | 0.904409 | | 2 1 | 2 4 | 17 | | 0.306342 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 4 1 3 | 1 28 | 919 | -0.083264 | | 2 1 1 1 | 2 4 1 3 | 2 28 | 920 | -0.073862 | | 2 1 1 1 | 3 4 1 3 | 3 28 | 921 | -0.092827 | | 2 1 1 1 | 4 4 1 3 | 4 28 | 922 | 0.060079 | | 2 1 1 1 | 1 4 2 3 | 6 28 | 924 | -0.075754 | | 2 1 1 1 | 2 4 2 3 | 7 28 | 925 | -0.070887 | | 2 1 1 1 | 3 4 2 3 | 8 28 | 926 | -0.091055 | | 2 1 1 1 | 4 4 2 3 | 9 28 | 927 | 0.060069 | | 1 1 2 1 | 6 3 1 3 | 26 27 | 910 | -0.097537 | | 1 1 2 1 | 10 3 1 3 | 30 27 | 914 | -0.075737 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9871 Printed all single excitations greater than 0.191954 Printed all double excitations greater than 0.056157 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.5005 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.5010 % Double Excitation Contribution : 7.4990 % ||T1||/||T2|| : 3.5121 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 | 21 | | -0.253039 | | 1 2 | 2 1 | 22 | | 0.879571 | | 1 2 | 3 1 | 23 | | 0.251290 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 4 2 1 4 | 4 38 | 1262 | -0.065006 | | 2 1 1 1 | 4 2 2 4 | 9 38 | 1267 | -0.082286 | | 2 1 1 1 | 5 2 2 4 | 10 38 | 1268 | -0.073140 | | 2 1 1 1 | 1 2 3 4 | 11 38 | 1269 | -0.099472 | | 2 1 1 1 | 2 2 3 4 | 12 38 | 1270 | 0.064491 | | 2 1 1 1 | 4 2 3 4 | 14 38 | 1272 | -0.069034 | | 2 1 1 1 | 5 2 3 4 | 15 38 | 1273 | -0.062506 | | 2 1 1 1 | 1 2 4 4 | 16 38 | 1274 | -0.083426 | | 2 1 1 1 | 2 2 4 4 | 17 38 | 1275 | 0.058226 | | 4 1 3 1 | 2 1 1 4 | 34 37 | 1258 | -0.074591 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9777 Printed all single excitations greater than 0.192355 Printed all double excitations greater than 0.054769 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 5202 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 21 Start vector guessed from diagonal ... selected element no. 16 Start vector guessed from diagonal ... selected element no. 22 SYMMETRY CLASS NR. 2 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1841340928 5.0105435446 2 0.2609008469 7.0994731852 3 0.2719725613 7.4007498609 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -106.980499562770220 @@ 2 2 -106.903732808658532 @@ 2 3 -106.892661094213253 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.0105 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9873 % Double Excitation Contribution (+/-): 0.9510 % / 2.0617 % ||T1||/||T2|| : 5.6739 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 | 21 | | 0.914403 | | 1 2 | 2 1 | 22 | | 0.311210 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 12 2 3 | 10 36 | (-) 1200 | 0.043216 | | 2 1 1 1 | 4 12 4 3 | 19 36 | (-) 1209 | 0.041906 | | 2 1 1 1 | 5 12 4 3 | 20 36 | (-) 1210 | 0.042232 | | 2 1 1 1 | 1 5 3 4 | 11 41 | (+) 1371 | 0.039588 | | 1 1 2 1 | 1 12 1 3 | 21 36 | (-) 1211 | 0.052371 | | 1 1 2 1 | 4 12 1 3 | 24 36 | (-) 1214 | 0.038702 | | 1 1 2 1 | 5 12 1 3 | 25 36 | (-) 1215 | 0.039043 | | 1 1 2 1 | 6 12 1 3 | 26 36 | (+) 1216 | -0.042509 | | 1 1 2 1 | 6 12 1 3 | 26 36 | (-) 1216 | 0.045933 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9745 Printed all single excitations greater than 0.196964 Printed all double excitations greater than 0.034714 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.0995 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.0348 % Double Excitation Contribution (+/-): 1.0061 % / 1.9591 % ||T1||/||T2|| : 5.7205 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 4 | 16 | | 0.921884 | | 2 1 | 2 4 | 17 | | 0.326564 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 4 1 3 | 1 28 | (-) 919 | 0.036605 | | 2 1 1 1 | 2 4 1 3 | 2 28 | (-) 920 | 0.035899 | | 2 1 1 1 | 3 4 1 3 | 3 28 | (+) 921 | -0.043186 | | 2 1 1 1 | 3 4 1 3 | 3 28 | (-) 921 | 0.046780 | | 2 1 1 1 | 1 4 2 3 | 6 28 | (+) 924 | -0.035153 | | 2 1 1 1 | 1 4 2 3 | 6 28 | (-) 924 | 0.038493 | | 2 1 1 1 | 2 4 2 3 | 7 28 | (-) 925 | 0.036044 | | 2 1 1 1 | 3 4 2 3 | 8 28 | (+) 926 | -0.042699 | | 2 1 1 1 | 3 4 2 3 | 8 28 | (-) 926 | 0.046305 | | 1 1 2 1 | 6 3 1 3 | 26 27 | (-) 910 | 0.048925 | | 1 1 2 1 | 10 3 1 3 | 30 27 | (-) 914 | 0.038775 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9875 Printed all single excitations greater than 0.197012 Printed all double excitations greater than 0.034440 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.4007 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.2804 % Double Excitation Contribution (+/-): 0.8574 % / 1.8622 % ||T1||/||T2|| : 5.9808 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 | 21 | | -0.274444 | | 1 2 | 2 1 | 22 | | 0.886977 | | 1 2 | 3 1 | 23 | | 0.268869 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 4 2 2 4 | 9 38 | (-) 1267 | 0.038127 | | 2 1 1 1 | 5 2 2 4 | 10 38 | (-) 1268 | 0.036250 | | 2 1 1 1 | 1 2 3 4 | 11 38 | (-) 1269 | 0.046399 | | 2 1 1 1 | 4 2 3 4 | 14 38 | (-) 1272 | 0.034508 | | 2 1 1 1 | 1 2 4 4 | 16 38 | (+) 1274 | -0.036879 | | 2 1 1 1 | 1 2 4 4 | 16 38 | (-) 1274 | 0.041816 | | 2 1 1 1 | 2 5 3 4 | 12 41 | (+) 1372 | 0.034658 | | 4 1 3 1 | 2 1 1 4 | 34 37 | (-) 1258 | 0.037554 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9727 Printed all single excitations greater than 0.197262 Printed all double excitations greater than 0.032982 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 2618 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 23 Start vector guessed from diagonal ... selected element no. 16 Start vector guessed from diagonal ... selected element no. 24 SYMMETRY CLASS NR. 3 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1844927431 5.0203029176 2 0.2619878568 7.1290522286 3 0.2756379031 7.5004888841 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -106.980140912400799 @@ 3 2 -106.902645798781421 @@ 3 3 -106.888995752439811 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.0203 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.6497 % Double Excitation Contribution : 8.3503 % ||T1||/||T2|| : 3.3130 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 | 23 | | 0.894719 | | 1 3 | 2 1 | 24 | | 0.288493 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 4 1 4 | 1 40 | 1327 | -0.089954 | | 3 1 1 1 | 2 4 1 4 | 2 40 | 1328 | 0.058279 | | 3 1 1 1 | 4 4 1 4 | 4 40 | 1330 | -0.090422 | | 3 1 1 1 | 5 4 1 4 | 5 40 | 1331 | -0.091186 | | 3 1 1 1 | 1 4 2 4 | 6 40 | 1332 | -0.103029 | | 3 1 1 1 | 2 4 2 4 | 7 40 | 1333 | 0.064648 | | 1 1 3 1 | 2 3 1 4 | 24 39 | 1316 | -0.085045 | | 1 1 3 1 | 6 3 1 4 | 28 39 | 1320 | -0.065897 | | 1 1 3 1 | 11 3 1 4 | 33 39 | 1325 | -0.075888 | | 1 1 3 1 | 12 3 1 4 | 34 39 | 1326 | -0.076531 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9745 Printed all single excitations greater than 0.191468 Printed all double excitations greater than 0.057794 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.1291 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.1161 % Double Excitation Contribution : 7.8839 % ||T1||/||T2|| : 3.4182 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 4 | 16 | | 0.904409 | | 3 1 | 2 4 | 17 | | 0.306342 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 4 1 3 | 1 28 | 919 | -0.075754 | | 3 1 1 1 | 2 4 1 3 | 2 28 | 920 | -0.070887 | | 3 1 1 1 | 3 4 1 3 | 3 28 | 921 | -0.091055 | | 3 1 1 1 | 4 4 1 3 | 4 28 | 922 | 0.060069 | | 3 1 1 1 | 1 4 2 3 | 6 28 | 924 | -0.083264 | | 3 1 1 1 | 2 4 2 3 | 7 28 | 925 | -0.073862 | | 3 1 1 1 | 3 4 2 3 | 8 28 | 926 | -0.092827 | | 3 1 1 1 | 4 4 2 3 | 9 28 | 927 | 0.060079 | | 1 1 3 1 | 4 3 1 3 | 26 27 | 910 | -0.097537 | | 1 1 3 1 | 8 3 1 3 | 30 27 | 914 | -0.075737 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9871 Printed all single excitations greater than 0.191954 Printed all double excitations greater than 0.056157 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.5005 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.5010 % Double Excitation Contribution : 7.4990 % ||T1||/||T2|| : 3.5121 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 | 23 | | -0.253039 | | 1 3 | 2 1 | 24 | | 0.879571 | | 1 3 | 3 1 | 25 | | 0.251290 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 4 5 3 4 | 14 41 | 1374 | -0.074591 | | 3 1 1 1 | 3 5 4 4 | 18 41 | 1378 | -0.065006 | | 1 1 3 1 | 1 5 1 4 | 23 41 | 1383 | -0.069034 | | 1 1 3 1 | 2 5 1 4 | 24 41 | 1384 | -0.062506 | | 1 1 3 1 | 3 5 1 4 | 25 41 | 1385 | -0.083426 | | 1 1 3 1 | 4 5 1 4 | 26 41 | 1386 | 0.058226 | | 1 1 3 1 | 6 5 1 4 | 28 41 | 1388 | -0.082286 | | 1 1 3 1 | 7 5 1 4 | 29 41 | 1389 | -0.073140 | | 1 1 3 1 | 8 5 1 4 | 30 41 | 1390 | -0.099472 | | 1 1 3 1 | 9 5 1 4 | 31 41 | 1391 | 0.064491 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9777 Printed all single excitations greater than 0.192355 Printed all double excitations greater than 0.054769 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 5202 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 23 Start vector guessed from diagonal ... selected element no. 16 Start vector guessed from diagonal ... selected element no. 24 SYMMETRY CLASS NR. 3 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1841340928 5.0105435446 2 0.2609008469 7.0994731852 3 0.2719725613 7.4007498609 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -106.980499562770234 @@ 3 2 -106.903732808658532 @@ 3 3 -106.892661094213253 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.0105 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9873 % Double Excitation Contribution (+/-): 0.9510 % / 2.0617 % ||T1||/||T2|| : 5.6739 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 | 23 | | 0.914403 | | 1 3 | 2 1 | 24 | | 0.311210 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 4 1 4 | 1 40 | (-) 1327 | 0.045933 | | 3 1 1 1 | 4 4 1 4 | 4 40 | (-) 1330 | 0.041906 | | 3 1 1 1 | 5 4 1 4 | 5 40 | (-) 1331 | 0.042232 | | 3 1 1 1 | 1 4 2 4 | 6 40 | (-) 1332 | 0.052371 | | 1 1 3 1 | 2 3 1 4 | 24 39 | (-) 1316 | 0.043216 | | 1 1 3 1 | 11 3 1 4 | 33 39 | (-) 1325 | 0.038702 | | 1 1 3 1 | 12 3 1 4 | 34 39 | (-) 1326 | 0.039043 | | 1 1 3 1 | 3 8 1 4 | 25 44 | (+) 1487 | 0.039588 | | 3 1 2 2 | 1 10 1 1 | 9 30 | (+) 2503 | 0.042509 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9745 Printed all single excitations greater than 0.196964 Printed all double excitations greater than 0.034714 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.0995 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.0348 % Double Excitation Contribution (+/-): 1.0061 % / 1.9591 % ||T1||/||T2|| : 5.7205 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 4 | 16 | | 0.921884 | | 3 1 | 2 4 | 17 | | 0.326564 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 4 1 3 | 1 28 | (-) 919 | 0.038493 | | 3 1 1 1 | 2 4 1 3 | 2 28 | (-) 920 | 0.036044 | | 3 1 1 1 | 3 4 1 3 | 3 28 | (-) 921 | 0.046305 | | 3 1 1 1 | 1 4 2 3 | 6 28 | (-) 924 | 0.036605 | | 3 1 1 1 | 2 4 2 3 | 7 28 | (-) 925 | 0.035899 | | 3 1 1 1 | 3 4 2 3 | 8 28 | (+) 926 | -0.043186 | | 3 1 1 1 | 3 4 2 3 | 8 28 | (-) 926 | 0.046780 | | 1 1 3 1 | 4 3 1 3 | 26 27 | (-) 910 | 0.048925 | | 1 1 3 1 | 8 3 1 3 | 30 27 | (-) 914 | 0.038775 | | 4 2 1 1 | 2 2 1 4 | 2 17 | (+) 2262 | 0.042699 | | 2 2 3 1 | 5 1 1 4 | 18 16 | (+) 2260 | 0.035153 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9875 Printed all single excitations greater than 0.197012 Printed all double excitations greater than 0.034440 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.4007 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.2804 % Double Excitation Contribution (+/-): 0.8574 % / 1.8622 % ||T1||/||T2|| : 5.9808 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 | 23 | | -0.274444 | | 1 3 | 2 1 | 24 | | 0.886977 | | 1 3 | 3 1 | 25 | | 0.268869 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 4 5 3 4 | 14 41 | (-) 1374 | 0.037554 | | 1 1 3 1 | 1 5 1 4 | 23 41 | (-) 1383 | 0.034508 | | 1 1 3 1 | 3 5 1 4 | 25 41 | (-) 1385 | 0.041816 | | 1 1 3 1 | 6 5 1 4 | 28 41 | (-) 1388 | 0.038127 | | 1 1 3 1 | 7 5 1 4 | 29 41 | (-) 1389 | 0.036250 | | 1 1 3 1 | 8 5 1 4 | 30 41 | (-) 1390 | 0.046399 | | 1 1 3 1 | 4 8 1 4 | 26 44 | (+) 1488 | 0.034658 | | 3 1 2 2 | 2 10 1 1 | 10 30 | (+) 2504 | 0.036879 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9727 Printed all single excitations greater than 0.197262 Printed all double excitations greater than 0.032982 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 2218 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 9 Start vector guessed from diagonal ... selected element no. 14 Start vector guessed from diagonal ... selected element no. 10 SYMMETRY CLASS NR. 4 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2516519770 6.8477986336 2 0.2532386062 6.8909730107 3 0.3506565086 9.5418489817 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -106.912981678533058 @@ 4 2 -106.911395049320774 @@ 4 3 -106.813977146923762 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.8478 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.9279 % Double Excitation Contribution : 8.0721 % ||T1||/||T2|| : 3.3747 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 | 14 | | 0.639981 | | 2 3 | 2 1 | 15 | | 0.212518 | | 3 2 | 1 1 | 9 | | 0.639963 | | 3 2 | 2 1 | 10 | | 0.212511 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 9 1 4 | 2 45 | 1950 | -0.057978 | | 3 1 2 1 | 1 5 1 3 | 9 29 | 1669 | -0.065036 | | 3 1 2 1 | 2 5 1 3 | 10 29 | 1670 | -0.058963 | | 3 1 2 1 | 3 5 1 3 | 11 29 | 1671 | -0.072221 | | 3 1 2 1 | 3 9 1 4 | 11 45 | 1959 | -0.058814 | | 3 1 2 1 | 5 9 1 4 | 13 45 | 1961 | -0.063893 | | 2 1 3 1 | 5 4 1 3 | 18 28 | 1660 | -0.057976 | | 2 1 3 1 | 1 5 1 3 | 14 29 | 1674 | -0.058812 | | 2 1 3 1 | 3 5 1 3 | 16 29 | 1676 | -0.063892 | | 2 1 3 1 | 3 9 1 4 | 16 45 | 1964 | -0.065038 | | 2 1 3 1 | 4 9 1 4 | 17 45 | 1965 | -0.058964 | | 2 1 3 1 | 5 9 1 4 | 18 45 | 1966 | -0.072223 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9783 Printed all single excitations greater than 0.191758 Printed all double excitations greater than 0.056823 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.8910 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.3131 % Double Excitation Contribution : 7.6869 % ||T1||/||T2|| : 3.4654 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 | 14 | | -0.641969 | | 2 3 | 2 1 | 15 | | -0.210948 | | 3 2 | 1 1 | 9 | | 0.642019 | | 3 2 | 2 1 | 10 | | 0.210964 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 9 1 4 | 2 45 | 1950 | 0.058219 | | 3 1 2 1 | 1 5 1 3 | 9 29 | 1669 | -0.057737 | | 3 1 2 1 | 2 5 1 3 | 10 29 | 1670 | -0.057104 | | 3 1 2 1 | 3 5 1 3 | 11 29 | 1671 | -0.071982 | | 3 1 2 1 | 3 9 1 4 | 11 45 | 1959 | 0.057732 | | 3 1 2 1 | 5 9 1 4 | 13 45 | 1961 | 0.064120 | | 2 1 3 1 | 5 4 1 3 | 18 28 | 1660 | -0.058223 | | 2 1 3 1 | 1 5 1 3 | 14 29 | 1674 | -0.057737 | | 2 1 3 1 | 3 5 1 3 | 16 29 | 1676 | -0.064124 | | 2 1 3 1 | 3 9 1 4 | 16 45 | 1964 | 0.057732 | | 2 1 3 1 | 4 9 1 4 | 17 45 | 1965 | 0.057099 | | 2 1 3 1 | 5 9 1 4 | 18 45 | 1966 | 0.071977 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9790 Printed all single excitations greater than 0.192159 Printed all double excitations greater than 0.055450 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.5418 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.0108 % Double Excitation Contribution : 7.9892 % ||T1||/||T2|| : 3.3937 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 | 14 | | -0.210949 | | 2 3 | 2 1 | 15 | | 0.640377 | | 3 2 | 1 1 | 9 | | -0.210925 | | 3 2 | 2 1 | 10 | | 0.640304 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 8 2 3 | 4 32 | 1718 | -0.057734 | | 4 1 1 1 | 1 9 1 3 | 1 33 | 1733 | -0.058525 | | 4 1 1 1 | 2 9 1 3 | 2 33 | 1734 | -0.063160 | | 4 1 1 1 | 2 12 3 4 | 6 48 | 2008 | -0.057740 | | 2 1 3 1 | 1 8 1 3 | 14 32 | 1728 | -0.063483 | | 2 1 3 1 | 2 8 1 3 | 15 32 | 1729 | -0.070735 | | 2 1 3 1 | 3 12 1 4 | 16 48 | 2018 | -0.058531 | | 2 1 3 1 | 4 12 1 4 | 17 48 | 2019 | -0.063167 | | 4 2 1 2 | 1 1 2 1 | 3 49 | 2023 | -0.063488 | | 4 2 1 2 | 2 1 2 1 | 4 49 | 2024 | -0.070743 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9740 Printed all single excitations greater than 0.191845 Printed all double excitations greater than 0.056530 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 4418 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 9 Start vector guessed from diagonal ... selected element no. 14 Start vector guessed from diagonal ... selected element no. 10 SYMMETRY CLASS NR. 4 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2503555064 6.8125198751 2 0.2526902640 6.8760518591 3 0.3496766953 9.5151869044 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -106.914278149092340 @@ 4 2 -106.911943391569096 @@ 4 3 -106.814956960266386 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.8125 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.3519 % Double Excitation Contribution (+/-): 0.7456 % / 1.9025 % ||T1||/||T2|| : 6.0632 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 | 14 | | 0.653865 | | 2 3 | 2 1 | 15 | | 0.227437 | | 3 2 | 1 1 | 9 | | 0.653885 | | 3 2 | 2 1 | 10 | | 0.227444 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 3 5 1 3 | 11 29 | (-) 1671 | 0.036469 | | 2 1 3 1 | 5 9 1 4 | 18 45 | (-) 1966 | 0.036468 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9804 Printed all single excitations greater than 0.197334 Printed all double excitations greater than 0.032546 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.8761 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.1916 % Double Excitation Contribution (+/-): 0.7727 % / 2.0357 % ||T1||/||T2|| : 5.8828 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 | 14 | | 0.658155 | | 2 3 | 2 1 | 15 | | 0.217919 | | 3 2 | 1 1 | 9 | | -0.658089 | | 3 2 | 2 1 | 10 | | -0.217898 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 3 5 1 3 | 11 29 | (-) 1671 | -0.037136 | | 2 1 3 1 | 5 9 1 4 | 18 45 | (-) 1966 | 0.037140 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9818 Printed all single excitations greater than 0.197172 Printed all double excitations greater than 0.033517 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.5152 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.1212 % Double Excitation Contribution (+/-): 0.8808 % / 1.9980 % ||T1||/||T2|| : 5.8084 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 | 14 | | -0.226358 | | 2 3 | 2 1 | 15 | | 0.652690 | | 3 2 | 1 1 | 9 | | -0.226417 | | 3 2 | 2 1 | 10 | | 0.652871 | +-----------------------------------------------------------------------------+ | 2 1 3 1 | 2 8 1 3 | 15 32 | (-) 1729 | 0.035426 | | 4 2 1 2 | 2 1 2 1 | 4 49 | (-) 2024 | 0.035416 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9784 Printed all single excitations greater than 0.197100 Printed all double excitations greater than 0.033934 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 58 Number of t2 amplitudes : 3072 Total number of amplitudes in ccsd : 3130 Iter. 1: Coupled cluster RSTAR energy : -107.1646336555414933 Iter. 1: Coupled cluster CCSD energy : -107.1561852261124983 Iter. 2: Coupled cluster CCSD energy : -107.1584891301061901 Iter. 3: Coupled cluster CCSD energy : -107.1599494674870101 Iter. 4: Coupled cluster CCSD energy : -107.1598176790792820 Iter. 5: Coupled cluster CCSD energy : -107.1597529873429835 Iter. 6: Coupled cluster CCSD energy : -107.1597191696567961 Iter. 7: Coupled cluster CCSD energy : -107.1597047053935938 Iter. 8: Coupled cluster CCSD energy : -107.1597011508461179 Iter. 9: Coupled cluster CCSD energy : -107.1597020976823273 Iter. 10: Coupled cluster CCSD energy : -107.1597023279973655 Iter. 11: Coupled cluster CCSD energy : -107.1597025428119991 Iter. 12: Coupled cluster CCSD energy : -107.1597025445545768 CCSD energy converged to within 0.10D-07 is -107.159702544555 Final 2-norm of the CC vector function: 2.49557878D-06 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -106.9453182403 Total RSTAR energy: -107.1646336555 Total CCSD energy: -107.1597025446 +--------------------------------------------+ ! 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: 3130 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 0.2344536525 6.3798084171 2 0.2807116534 7.6385526516 3 0.3001298932 8.1669498356 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -106.925248892073938 @@ 1 2 -106.878990891201468 @@ 1 3 -106.859572651397556 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.3798 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.4293 % Double Excitation Contribution : 4.5707 % ||T1||/||T2|| : 4.5693 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 4 | 37 | | 0.894314 | | 1 1 | 2 4 | 38 | | 0.338042 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 4 1 4 4 | 40 37 | 817 | -0.068627 | | 1 1 1 1 | 8 1 4 4 | 44 37 | 983 | -0.070750 | | 2 1 2 1 | 2 1 1 4 | 50 37 | 1262 | -0.046026 | | 2 1 2 1 | 3 1 1 4 | 51 37 | 1312 | -0.065748 | | 2 1 2 1 | 4 1 1 4 | 52 37 | 1363 | 0.050734 | | 3 1 3 1 | 2 1 1 4 | 55 37 | 1522 | -0.046026 | | 3 1 3 1 | 3 1 1 4 | 56 37 | 1577 | -0.065748 | | 3 1 3 1 | 4 1 1 4 | 57 37 | 1633 | 0.050734 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9705 Printed all single excitations greater than 0.195376 Printed all double excitations greater than 0.042758 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.6386 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.3708 % Double Excitation Contribution : 4.6292 % ||T1||/||T2|| : 4.5390 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 49 | | -0.633523 | | 2 2 | 2 1 | 50 | | -0.256690 | | 3 3 | 1 1 | 54 | | 0.633523 | | 3 3 | 2 1 | 55 | | 0.256690 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 2 1 1 1 | 50 49 | 1274 | 0.054532 | | 2 2 2 2 | 3 1 1 1 | 51 49 | 1324 | 0.064366 | | 2 2 2 2 | 4 1 1 1 | 52 49 | 1375 | -0.045663 | | 3 3 3 3 | 2 1 1 1 | 55 54 | 1539 | -0.054532 | | 3 3 3 3 | 3 1 1 1 | 56 54 | 1594 | -0.064366 | | 3 3 3 3 | 4 1 1 1 | 57 54 | 1650 | 0.045663 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9762 Printed all single excitations greater than 0.195316 Printed all double excitations greater than 0.043031 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.1669 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.1392 % Double Excitation Contribution : 4.8608 % ||T1||/||T2|| : 4.4241 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 49 | | 0.664577 | | 3 3 | 1 1 | 54 | | 0.664577 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 2 1 1 1 | 50 49 | 1274 | -0.049774 | | 2 2 2 2 | 3 1 1 1 | 51 49 | 1324 | -0.061798 | | 2 2 2 2 | 4 1 1 1 | 52 49 | 1375 | 0.047350 | | 3 2 3 2 | 1 1 1 1 | 54 49 | 1480 | -0.059365 | | 3 2 3 2 | 3 1 1 1 | 56 49 | 1589 | -0.047134 | | 3 2 3 2 | 1 3 1 1 | 54 51 | 1482 | -0.047134 | | 3 3 3 3 | 2 1 1 1 | 55 54 | 1539 | -0.049774 | | 3 3 3 3 | 3 1 1 1 | 56 54 | 1594 | -0.061798 | | 3 3 3 3 | 4 1 1 1 | 57 54 | 1650 | 0.047350 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9531 Printed all single excitations greater than 0.195079 Printed all double excitations greater than 0.044095 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 6202 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 0.2313776905 6.2961072345 2 0.2714122966 7.3855042821 3 0.2773511645 7.5471090986 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -106.928324854027991 @@ 1 2 -106.888290247954970 @@ 1 3 -106.882351380043559 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.2961 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3856 % Double Excitation Contribution (+/-): 0.4977 % / 1.1167 % ||T1||/||T2|| : 7.8067 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 4 | 37 | | 0.894374 | | 1 1 | 2 4 | 38 | | 0.352070 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 4 1 4 4 | 40 37 | (-) 817 | -0.031287 | | 1 1 1 1 | 8 1 4 4 | 44 37 | (-) 983 | -0.035316 | | 2 1 2 1 | 3 1 1 4 | 51 37 | (+) 1312 | -0.027615 | | 2 1 2 1 | 3 1 1 4 | 51 37 | (-) 1312 | -0.033001 | | 2 1 2 1 | 4 1 1 4 | 52 37 | (-) 1363 | 0.025443 | | 3 1 3 1 | 3 1 1 4 | 56 37 | (+) 1577 | -0.027615 | | 3 1 3 1 | 3 1 1 4 | 56 37 | (-) 1577 | -0.033001 | | 3 1 3 1 | 4 1 1 4 | 57 37 | (-) 1633 | 0.025443 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9649 Printed all single excitations greater than 0.198379 Printed all double excitations greater than 0.025411 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.3855 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6436 % Double Excitation Contribution (+/-): 0.5247 % / 0.8317 % ||T1||/||T2|| : 8.5277 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 49 | | 0.621264 | | 2 2 | 2 1 | 50 | | 0.286893 | | 3 3 | 1 1 | 54 | | 0.621264 | | 3 3 | 2 1 | 55 | | 0.286893 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 3 1 1 1 | 51 49 | (-) 1324 | -0.025392 | | 3 2 3 2 | 1 1 1 1 | 54 49 | (+) 1480 | -0.024694 | | 3 3 3 3 | 3 1 1 1 | 56 54 | (-) 1594 | -0.025392 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9687 Printed all single excitations greater than 0.198639 Printed all double excitations greater than 0.023293 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.5471 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5460 % Double Excitation Contribution (+/-): 0.3186 % / 1.1354 % ||T1||/||T2|| : 8.2325 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 49 | | 0.635898 | | 2 2 | 2 1 | 50 | | 0.273214 | | 3 3 | 1 1 | 54 | | -0.635898 | | 3 3 | 2 1 | 55 | | -0.273214 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 3 1 1 1 | 51 49 | (-) 1324 | -0.026616 | | 3 2 3 2 | 1 1 1 1 | 54 49 | (-) 1480 | -0.029153 | | 3 2 3 2 | 3 1 1 1 | 56 49 | (-) 1589 | -0.025507 | | 3 2 3 2 | 1 3 1 1 | 54 51 | (-) 1482 | -0.025507 | | 3 3 3 3 | 3 1 1 1 | 56 54 | (-) 1594 | 0.026616 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9806 Printed all single excitations greater than 0.198541 Printed all double excitations greater than 0.024117 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 2618 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 0.2191573190 5.9635740085 2 0.2968390840 8.0774023624 3 0.3057352353 8.3194789555 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -106.940545225601085 @@ 2 2 -106.862863460586340 @@ 2 3 -106.853967309207789 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.9636 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.1246 % Double Excitation Contribution : 4.8754 % ||T1||/||T2|| : 4.4171 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 | 21 | | 0.894978 | | 1 2 | 2 1 | 22 | | 0.332465 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 12 2 3 | 10 36 | 1200 | -0.054462 | | 2 1 1 1 | 4 12 3 3 | 14 36 | 1204 | -0.053628 | | 2 1 1 1 | 4 12 4 3 | 19 36 | 1209 | -0.051092 | | 2 1 1 1 | 5 12 4 3 | 20 36 | 1210 | -0.059411 | | 1 1 2 1 | 1 12 1 3 | 21 36 | 1211 | -0.083906 | | 1 1 2 1 | 2 12 1 3 | 22 36 | 1212 | 0.064801 | | 1 1 2 1 | 5 12 1 3 | 25 36 | 1215 | -0.047047 | | 1 1 2 1 | 6 12 1 3 | 26 36 | 1216 | -0.065829 | | 1 1 2 1 | 7 12 1 3 | 27 36 | 1217 | 0.049725 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9715 Printed all single excitations greater than 0.195064 Printed all double excitations greater than 0.044161 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.0774 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.4171 % Double Excitation Contribution : 4.5829 % ||T1||/||T2|| : 4.5629 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 4 | 16 | | 0.890944 | | 2 1 | 2 4 | 17 | | 0.375644 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 4 1 3 | 1 28 | 919 | -0.045732 | | 2 1 1 1 | 2 4 1 3 | 2 28 | 920 | -0.047094 | | 2 1 1 1 | 3 4 1 3 | 3 28 | 921 | -0.067073 | | 2 1 1 1 | 4 4 1 3 | 4 28 | 922 | 0.050643 | | 2 1 1 1 | 2 4 2 3 | 7 28 | 925 | -0.043856 | | 2 1 1 1 | 3 4 2 3 | 8 28 | 926 | -0.064546 | | 2 1 1 1 | 4 4 2 3 | 9 28 | 927 | 0.049957 | | 1 1 2 1 | 6 3 1 3 | 26 27 | 910 | -0.064571 | | 1 1 2 1 | 10 3 1 3 | 30 27 | 914 | -0.069266 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9817 Printed all single excitations greater than 0.195363 Printed all double excitations greater than 0.042815 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.3195 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.4011 % Double Excitation Contribution : 4.5989 % ||T1||/||T2|| : 4.5546 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 | 21 | | -0.294416 | | 1 2 | 2 1 | 22 | | 0.863548 | | 1 2 | 3 1 | 23 | | 0.301971 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 4 2 1 4 | 4 38 | 1262 | -0.052334 | | 2 1 1 1 | 4 2 2 4 | 9 38 | 1267 | -0.048466 | | 2 1 1 1 | 5 2 2 4 | 10 38 | 1268 | -0.051400 | | 2 1 1 1 | 1 2 3 4 | 11 38 | 1269 | -0.080478 | | 2 1 1 1 | 2 2 3 4 | 12 38 | 1270 | 0.064160 | | 2 1 1 1 | 1 2 4 4 | 16 38 | 1274 | -0.060364 | | 2 1 1 1 | 2 2 4 4 | 17 38 | 1275 | 0.049256 | | 4 1 3 1 | 2 1 1 4 | 34 37 | 1258 | -0.046714 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9748 Printed all single excitations greater than 0.195347 Printed all double excitations greater than 0.042890 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 5202 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 0.2167475599 5.8980011301 2 0.2942864339 8.0079412207 3 0.3008828555 8.1874389828 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -106.942954984614175 @@ 2 2 -106.865416110652973 @@ 2 3 -106.858819689067815 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.8980 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4093 % Double Excitation Contribution (+/-): 0.3979 % / 1.1928 % ||T1||/||T2|| : 7.8655 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 | 21 | | 0.897073 | | 1 2 | 2 1 | 22 | | 0.363319 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 12 2 3 | 10 36 | (-) 1200 | 0.027045 | | 2 1 1 1 | 4 12 3 3 | 14 36 | (-) 1204 | 0.026919 | | 2 1 1 1 | 5 12 4 3 | 20 36 | (-) 1210 | 0.027944 | | 1 1 2 1 | 1 12 1 3 | 21 36 | (-) 1211 | 0.041285 | | 1 1 2 1 | 2 12 1 3 | 22 36 | (-) 1212 | -0.032345 | | 1 1 2 1 | 6 12 1 3 | 26 36 | (+) 1216 | -0.027501 | | 1 1 2 1 | 6 12 1 3 | 26 36 | (-) 1216 | 0.033221 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9714 Printed all single excitations greater than 0.198403 Printed all double excitations greater than 0.025225 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.0079 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4762 % Double Excitation Contribution (+/-): 0.4182 % / 1.1056 % ||T1||/||T2|| : 8.0390 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 4 | 16 | | 0.891974 | | 2 1 | 2 4 | 17 | | 0.398677 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 4 1 3 | 3 28 | (+) 921 | -0.025360 | | 2 1 1 1 | 3 4 1 3 | 3 28 | (-) 921 | 0.032703 | | 2 1 1 1 | 4 4 1 3 | 4 28 | (-) 922 | -0.025100 | | 2 1 1 1 | 3 4 2 3 | 8 28 | (+) 926 | -0.027146 | | 2 1 1 1 | 3 4 2 3 | 8 28 | (-) 926 | 0.032495 | | 2 1 1 1 | 4 4 2 3 | 9 28 | (-) 927 | -0.025059 | | 1 1 2 1 | 6 3 1 3 | 26 27 | (-) 910 | 0.031778 | | 1 1 2 1 | 10 3 1 3 | 30 27 | (-) 914 | 0.034868 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9806 Printed all single excitations greater than 0.198470 Printed all double excitations greater than 0.024688 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.1874 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5101 % Double Excitation Contribution (+/-): 0.3659 % / 1.1240 % ||T1||/||T2|| : 8.1313 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 | 21 | | -0.329009 | | 1 2 | 2 1 | 22 | | 0.852611 | | 1 2 | 3 1 | 23 | | 0.317810 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 4 2 1 4 | 4 38 | (-) 1262 | 0.025929 | | 2 1 1 1 | 5 2 2 4 | 10 38 | (-) 1268 | 0.024948 | | 2 1 1 1 | 1 2 3 4 | 11 38 | (-) 1269 | 0.037020 | | 2 1 1 1 | 2 2 3 4 | 12 38 | (-) 1270 | -0.031187 | | 2 1 1 1 | 1 2 4 4 | 16 38 | (-) 1274 | 0.030172 | | 2 1 1 1 | 2 2 4 4 | 17 38 | (-) 1275 | -0.024474 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9702 Printed all single excitations greater than 0.198504 Printed all double excitations greater than 0.024412 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 2618 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 0.2191573190 5.9635740085 2 0.2968390840 8.0774023624 3 0.3057352353 8.3194789555 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -106.940545225601085 @@ 3 2 -106.862863460586340 @@ 3 3 -106.853967309207789 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.9636 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.1246 % Double Excitation Contribution : 4.8754 % ||T1||/||T2|| : 4.4171 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 | 23 | | 0.894978 | | 1 3 | 2 1 | 24 | | 0.332465 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 4 1 4 | 1 40 | 1327 | -0.065829 | | 3 1 1 1 | 2 4 1 4 | 2 40 | 1328 | 0.049725 | | 3 1 1 1 | 4 4 1 4 | 4 40 | 1330 | -0.051092 | | 3 1 1 1 | 5 4 1 4 | 5 40 | 1331 | -0.059411 | | 3 1 1 1 | 1 4 2 4 | 6 40 | 1332 | -0.083906 | | 3 1 1 1 | 2 4 2 4 | 7 40 | 1333 | 0.064801 | | 1 1 3 1 | 2 3 1 4 | 24 39 | 1316 | -0.054462 | | 1 1 3 1 | 6 3 1 4 | 28 39 | 1320 | -0.053628 | | 1 1 3 1 | 12 3 1 4 | 34 39 | 1326 | -0.047047 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9715 Printed all single excitations greater than 0.195064 Printed all double excitations greater than 0.044161 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.0774 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.4171 % Double Excitation Contribution : 4.5829 % ||T1||/||T2|| : 4.5629 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 4 | 16 | | 0.890944 | | 3 1 | 2 4 | 17 | | 0.375644 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 4 1 3 | 2 28 | 920 | -0.043856 | | 3 1 1 1 | 3 4 1 3 | 3 28 | 921 | -0.064546 | | 3 1 1 1 | 4 4 1 3 | 4 28 | 922 | 0.049957 | | 3 1 1 1 | 1 4 2 3 | 6 28 | 924 | -0.045732 | | 3 1 1 1 | 2 4 2 3 | 7 28 | 925 | -0.047094 | | 3 1 1 1 | 3 4 2 3 | 8 28 | 926 | -0.067073 | | 3 1 1 1 | 4 4 2 3 | 9 28 | 927 | 0.050643 | | 1 1 3 1 | 4 3 1 3 | 26 27 | 910 | -0.064571 | | 1 1 3 1 | 8 3 1 3 | 30 27 | 914 | -0.069266 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9817 Printed all single excitations greater than 0.195363 Printed all double excitations greater than 0.042815 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.3195 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.4011 % Double Excitation Contribution : 4.5989 % ||T1||/||T2|| : 4.5546 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 | 23 | | -0.294416 | | 1 3 | 2 1 | 24 | | 0.863548 | | 1 3 | 3 1 | 25 | | 0.301971 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 4 5 3 4 | 14 41 | 1374 | -0.046714 | | 3 1 1 1 | 3 5 4 4 | 18 41 | 1378 | -0.052334 | | 1 1 3 1 | 3 5 1 4 | 25 41 | 1385 | -0.060364 | | 1 1 3 1 | 4 5 1 4 | 26 41 | 1386 | 0.049256 | | 1 1 3 1 | 6 5 1 4 | 28 41 | 1388 | -0.048466 | | 1 1 3 1 | 7 5 1 4 | 29 41 | 1389 | -0.051400 | | 1 1 3 1 | 8 5 1 4 | 30 41 | 1390 | -0.080478 | | 1 1 3 1 | 9 5 1 4 | 31 41 | 1391 | 0.064160 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9748 Printed all single excitations greater than 0.195347 Printed all double excitations greater than 0.042890 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 5202 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 0.2167475599 5.8980011301 2 0.2942864339 8.0079412207 3 0.3008828555 8.1874389828 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -106.942954984614161 @@ 3 2 -106.865416110652973 @@ 3 3 -106.858819689067815 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.8980 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4093 % Double Excitation Contribution (+/-): 0.3979 % / 1.1928 % ||T1||/||T2|| : 7.8655 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 | 23 | | 0.897073 | | 1 3 | 2 1 | 24 | | 0.363319 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 4 1 4 | 1 40 | (-) 1327 | 0.033221 | | 3 1 1 1 | 5 4 1 4 | 5 40 | (-) 1331 | 0.027944 | | 3 1 1 1 | 1 4 2 4 | 6 40 | (-) 1332 | 0.041285 | | 3 1 1 1 | 2 4 2 4 | 7 40 | (-) 1333 | -0.032345 | | 1 1 3 1 | 2 3 1 4 | 24 39 | (-) 1316 | 0.027045 | | 1 1 3 1 | 6 3 1 4 | 28 39 | (-) 1320 | 0.026919 | | 3 1 2 2 | 1 10 1 1 | 9 30 | (+) 2503 | 0.027501 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9714 Printed all single excitations greater than 0.198403 Printed all double excitations greater than 0.025225 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.0079 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4762 % Double Excitation Contribution (+/-): 0.4182 % / 1.1056 % ||T1||/||T2|| : 8.0390 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 4 | 16 | | 0.891974 | | 3 1 | 2 4 | 17 | | 0.398677 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 3 4 1 3 | 3 28 | (-) 921 | 0.032495 | | 3 1 1 1 | 4 4 1 3 | 4 28 | (-) 922 | -0.025059 | | 3 1 1 1 | 3 4 2 3 | 8 28 | (+) 926 | -0.025360 | | 3 1 1 1 | 3 4 2 3 | 8 28 | (-) 926 | 0.032703 | | 3 1 1 1 | 4 4 2 3 | 9 28 | (-) 927 | -0.025100 | | 1 1 3 1 | 4 3 1 3 | 26 27 | (-) 910 | 0.031778 | | 1 1 3 1 | 8 3 1 3 | 30 27 | (-) 914 | 0.034868 | | 4 2 1 1 | 2 2 1 4 | 2 17 | (+) 2262 | 0.027146 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9806 Printed all single excitations greater than 0.198470 Printed all double excitations greater than 0.024688 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.1874 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5101 % Double Excitation Contribution (+/-): 0.3659 % / 1.1240 % ||T1||/||T2|| : 8.1313 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 | 23 | | -0.329009 | | 1 3 | 2 1 | 24 | | 0.852611 | | 1 3 | 3 1 | 25 | | 0.317810 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 3 5 4 4 | 18 41 | (-) 1378 | 0.025929 | | 1 1 3 1 | 3 5 1 4 | 25 41 | (-) 1385 | 0.030172 | | 1 1 3 1 | 4 5 1 4 | 26 41 | (-) 1386 | -0.024474 | | 1 1 3 1 | 7 5 1 4 | 29 41 | (-) 1389 | 0.024948 | | 1 1 3 1 | 8 5 1 4 | 30 41 | (-) 1390 | 0.037020 | | 1 1 3 1 | 9 5 1 4 | 31 41 | (-) 1391 | -0.031187 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9702 Printed all single excitations greater than 0.198504 Printed all double excitations greater than 0.024412 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 2218 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 0.2807116324 7.6385520822 2 0.2820495507 7.6749586915 3 0.3823859702 10.4052515505 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -106.878990912125488 @@ 4 2 -106.877652993812958 @@ 4 3 -106.777316574395229 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.6386 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.0355 % Double Excitation Contribution : 4.9645 % ||T1||/||T2|| : 4.3753 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 | 14 | | 0.632412 | | 2 3 | 2 1 | 15 | | 0.256230 | | 3 2 | 1 1 | 9 | | 0.632412 | | 3 2 | 2 1 | 10 | | 0.256231 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 10 1 4 | 1 46 | 1967 | 0.045295 | | 3 1 2 1 | 3 5 1 3 | 11 29 | 1671 | -0.058735 | | 3 1 2 1 | 4 5 1 3 | 12 29 | 1672 | 0.045295 | | 3 1 2 1 | 5 9 1 4 | 13 45 | 1961 | -0.047645 | | 2 1 3 1 | 3 5 1 3 | 16 29 | 1676 | -0.047645 | | 2 1 3 1 | 5 9 1 4 | 18 45 | 1966 | -0.058735 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9730 Printed all single excitations greater than 0.194972 Printed all double excitations greater than 0.044562 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.6750 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.3209 % Double Excitation Contribution : 4.6791 % ||T1||/||T2|| : 4.5135 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 | 14 | | -0.633698 | | 2 3 | 2 1 | 15 | | -0.255892 | | 3 2 | 1 1 | 9 | | 0.633699 | | 3 2 | 2 1 | 10 | | 0.255893 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 10 1 4 | 1 46 | 1967 | -0.045115 | | 3 1 2 1 | 3 5 1 3 | 11 29 | 1671 | -0.057900 | | 3 1 2 1 | 4 5 1 3 | 12 29 | 1672 | 0.045115 | | 3 1 2 1 | 5 9 1 4 | 13 45 | 1961 | 0.047425 | | 2 1 3 1 | 3 5 1 3 | 16 29 | 1676 | -0.047425 | | 2 1 3 1 | 5 9 1 4 | 18 45 | 1966 | 0.057900 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9744 Printed all single excitations greater than 0.195265 Printed all double excitations greater than 0.043263 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.4053 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.1575 % Double Excitation Contribution : 4.8425 % ||T1||/||T2|| : 4.4329 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 | 14 | | -0.269067 | | 2 3 | 2 1 | 15 | | 0.628530 | | 3 2 | 1 1 | 9 | | -0.269054 | | 3 2 | 2 1 | 10 | | 0.628499 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 9 1 3 | 2 33 | 1734 | -0.048109 | | 2 1 3 1 | 2 8 1 3 | 15 32 | 1729 | -0.058777 | | 2 1 3 1 | 3 8 1 3 | 16 32 | 1730 | 0.044327 | | 2 1 3 1 | 4 12 1 4 | 17 48 | 2019 | -0.048112 | | 4 2 1 2 | 2 1 2 1 | 4 49 | 2024 | -0.058779 | | 4 2 1 2 | 1 1 3 1 | 5 49 | 2025 | 0.044329 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9748 Printed all single excitations greater than 0.195097 Printed all double excitations greater than 0.044011 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 4418 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 0.2773461449 7.5469725081 2 0.2814697633 7.6591818713 3 0.3807144478 10.3597671130 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -106.882356399650703 @@ 4 2 -106.878232781302415 @@ 4 3 -106.778988096769979 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.5470 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5459 % Double Excitation Contribution (+/-): 0.3186 % / 1.1355 % ||T1||/||T2|| : 8.2323 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 | 14 | | 0.635897 | | 2 3 | 2 1 | 15 | | 0.273212 | | 3 2 | 1 1 | 9 | | 0.635897 | | 3 2 | 2 1 | 10 | | 0.273211 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 3 5 1 3 | 11 29 | (-) 1671 | 0.028942 | | 2 1 3 1 | 5 9 1 4 | 18 45 | (-) 1966 | 0.028942 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9796 Printed all single excitations greater than 0.198541 Printed all double excitations greater than 0.024117 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.6592 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4615 % Double Excitation Contribution (+/-): 0.3302 % / 1.2082 % ||T1||/||T2|| : 7.9999 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 | 14 | | 0.643192 | | 2 3 | 2 1 | 15 | | 0.261461 | | 3 2 | 1 1 | 9 | | -0.643191 | | 3 2 | 2 1 | 10 | | -0.261460 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 3 5 1 3 | 11 29 | (-) 1671 | -0.029746 | | 2 1 3 1 | 5 9 1 4 | 18 45 | (-) 1966 | 0.029746 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9828 Printed all single excitations greater than 0.198456 Printed all double excitations greater than 0.024807 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.3598 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4361 % Double Excitation Contribution (+/-): 0.3768 % / 1.1872 % ||T1||/||T2|| : 7.9336 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 | 14 | | -0.289169 | | 2 3 | 2 1 | 15 | | 0.630275 | | 3 2 | 1 1 | 9 | | -0.289170 | | 3 2 | 2 1 | 10 | | 0.630278 | +-----------------------------------------------------------------------------+ | 2 1 3 1 | 2 8 1 3 | 15 32 | (-) 1729 | 0.028704 | | 4 2 1 2 | 2 1 2 1 | 4 49 | (-) 2024 | 0.028703 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9815 Printed all single excitations greater than 0.198430 Printed all double excitations greater than 0.025011 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 58 Number of t2 amplitudes : 3072 Total number of amplitudes in ccsd : 3130 Iter. 1: Coupled cluster RSTAR energy : -107.1597025445545768 Iter. 1: Coupled cluster CC3 energy : -107.1638707673879196 Iter. 2: Coupled cluster CC3 energy : -107.1633247805455085 Iter. 3: Coupled cluster CC3 energy : -107.1634611045038525 Iter. 4: Coupled cluster CC3 energy : -107.1635138104196301 Iter. 5: Coupled cluster CC3 energy : -107.1635276046347229 Iter. 6: Coupled cluster CC3 energy : -107.1635267327667833 Iter. 7: Coupled cluster CC3 energy : -107.1635264274436423 Iter. 8: Coupled cluster CC3 energy : -107.1635264306829072 CC3 energy converged to within 0.10D-07 is -107.163526430683 Final 2-norm of the CC vector function: 9.81365863D-06 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -106.9453182403 Total RSTAR energy: -107.1597025446 Total CC3 energy: -107.1635264307 +--------------------------------------------+ ! 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: 3130 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= 0.300130 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2303188001 6.2672933599 2 0.2810307131 7.6472347099 3 0.2958822591 8.0513658327 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -106.933207630598886 @@ 1 2 -106.882495717548764 @@ 1 3 -106.867644171603260 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.2673 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.4064 % Double Excitation Contribution : 9.5936 % ||T1||/||T2|| : 3.0698 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 4 | 37 | | 0.873374 | | 1 1 | 2 4 | 38 | | 0.318283 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 4 1 4 4 | 40 37 | 817 | -0.108129 | | 1 1 1 1 | 8 1 4 4 | 44 37 | 983 | -0.070777 | | 2 1 2 1 | 1 1 1 4 | 49 37 | 1213 | -0.083485 | | 2 1 2 1 | 2 1 1 4 | 50 37 | 1262 | -0.087468 | | 2 1 2 1 | 3 1 1 4 | 51 37 | 1312 | -0.103519 | | 3 1 3 1 | 1 1 1 4 | 54 37 | 1468 | -0.083485 | | 3 1 3 1 | 2 1 1 4 | 55 37 | 1522 | -0.087468 | | 3 1 3 1 | 3 1 1 4 | 56 37 | 1577 | -0.103519 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9651 Printed all single excitations greater than 0.190165 Printed all double excitations greater than 0.061947 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.6472 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.0621 % Double Excitation Contribution : 7.9379 % ||T1||/||T2|| : 3.4055 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 49 | | -0.620793 | | 2 2 | 2 1 | 50 | | -0.256066 | | 3 3 | 1 1 | 54 | | 0.620793 | | 3 3 | 2 1 | 55 | | 0.256066 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 4 1 4 | 49 40 | 1216 | 0.058294 | | 3 1 3 1 | 1 4 1 4 | 54 40 | 1471 | -0.058294 | | 2 2 2 2 | 1 1 1 1 | 49 49 | 1225 | 0.057486 | | 2 2 2 2 | 2 1 1 1 | 50 49 | 1274 | 0.083272 | | 2 2 2 2 | 3 1 1 1 | 51 49 | 1324 | 0.084803 | | 3 2 3 2 | 3 1 1 1 | 56 49 | 1589 | 0.062381 | | 3 2 3 2 | 1 3 1 1 | 54 51 | 1482 | -0.062381 | | 3 3 3 3 | 1 1 1 1 | 54 54 | 1485 | -0.057486 | | 3 3 3 3 | 2 1 1 1 | 55 54 | 1539 | -0.083272 | | 3 3 3 3 | 3 1 1 1 | 56 54 | 1594 | -0.084803 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9754 Printed all single excitations greater than 0.191898 Printed all double excitations greater than 0.056349 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.0514 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.8918 % Double Excitation Contribution : 10.1082 % ||T1||/||T2|| : 2.9821 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 49 | | 0.643667 | | 3 3 | 1 1 | 54 | | 0.643667 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 2 1 1 1 | 50 49 | 1274 | -0.081892 | | 2 2 2 2 | 3 1 1 1 | 51 49 | 1324 | -0.084449 | | 3 2 3 2 | 1 1 1 1 | 54 49 | 1480 | -0.115774 | | 3 2 3 2 | 2 1 1 1 | 55 49 | 1534 | -0.074295 | | 3 2 3 2 | 3 1 1 1 | 56 49 | 1589 | -0.071595 | | 3 2 3 2 | 1 2 1 1 | 54 50 | 1481 | -0.074295 | | 3 2 3 2 | 1 3 1 1 | 54 51 | 1482 | -0.071595 | | 3 3 3 3 | 2 1 1 1 | 55 54 | 1539 | -0.081892 | | 3 3 3 3 | 3 1 1 1 | 56 54 | 1594 | -0.084449 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9439 Printed all single excitations greater than 0.189623 Printed all double excitations greater than 0.063587 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= 0.295882 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.230341 6.267909 2 0.281043 7.647572 3 0.295905 8.051980 Converged root to diff. -0.000023 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 3 -106.867621590497464 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.2679 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.4290 % Double Excitation Contribution : 9.5710 % ||T1||/||T2|| : 3.0738 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 4 | 37 | | 0.873485 | | 1 1 | 2 4 | 38 | | 0.318318 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 4 1 4 4 | 40 37 | 817 | -0.107994 | | 1 1 1 1 | 8 1 4 4 | 44 37 | 983 | -0.070790 | | 2 1 2 1 | 1 1 1 4 | 49 37 | 1213 | -0.083296 | | 2 1 2 1 | 2 1 1 4 | 50 37 | 1262 | -0.087312 | | 2 1 2 1 | 3 1 1 4 | 51 37 | 1312 | -0.103402 | | 3 1 3 1 | 1 1 1 4 | 54 37 | 1468 | -0.083296 | | 3 1 3 1 | 2 1 1 4 | 55 37 | 1522 | -0.087312 | | 3 1 3 1 | 3 1 1 4 | 56 37 | 1577 | -0.103402 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9651 Printed all single excitations greater than 0.190188 Printed all double excitations greater than 0.061874 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.6476 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.0734 % Double Excitation Contribution : 7.9266 % ||T1||/||T2|| : 3.4082 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 49 | | -0.620842 | | 2 2 | 2 1 | 50 | | -0.256063 | | 3 3 | 1 1 | 54 | | 0.620842 | | 3 3 | 2 1 | 55 | | 0.256063 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 4 1 4 | 49 40 | 1216 | 0.058232 | | 3 1 3 1 | 1 4 1 4 | 54 40 | 1471 | -0.058232 | | 2 2 2 2 | 1 1 1 1 | 49 49 | 1225 | 0.057410 | | 2 2 2 2 | 2 1 1 1 | 50 49 | 1274 | 0.083189 | | 2 2 2 2 | 3 1 1 1 | 51 49 | 1324 | 0.084757 | | 3 2 3 2 | 3 1 1 1 | 56 49 | 1589 | 0.062327 | | 3 2 3 2 | 1 3 1 1 | 54 51 | 1482 | -0.062327 | | 3 3 3 3 | 1 1 1 1 | 54 54 | 1485 | -0.057410 | | 3 3 3 3 | 2 1 1 1 | 55 54 | 1539 | -0.083189 | | 3 3 3 3 | 3 1 1 1 | 56 54 | 1594 | -0.084757 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9754 Printed all single excitations greater than 0.191910 Printed all double excitations greater than 0.056309 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.0520 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.9150 % Double Excitation Contribution : 10.0850 % ||T1||/||T2|| : 2.9859 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 49 | | 0.643752 | | 3 3 | 1 1 | 54 | | 0.643752 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 2 1 1 1 | 50 49 | 1274 | -0.081781 | | 2 2 2 2 | 3 1 1 1 | 51 49 | 1324 | -0.084382 | | 3 2 3 2 | 1 1 1 1 | 54 49 | 1480 | -0.115539 | | 3 2 3 2 | 2 1 1 1 | 55 49 | 1534 | -0.074166 | | 3 2 3 2 | 3 1 1 1 | 56 49 | 1589 | -0.071520 | | 3 2 3 2 | 1 2 1 1 | 54 50 | 1481 | -0.074166 | | 3 2 3 2 | 1 3 1 1 | 54 51 | 1482 | -0.071520 | | 3 3 3 3 | 2 1 1 1 | 55 54 | 1539 | -0.081781 | | 3 3 3 3 | 3 1 1 1 | 56 54 | 1594 | -0.084382 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9439 Printed all single excitations greater than 0.189647 Printed all double excitations greater than 0.063514 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= 0.281043 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.230429 6.270300 2 0.281065 7.648175 Converged root to diff. -0.000022 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -106.882461155227986 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.2703 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.5061 % Double Excitation Contribution : 9.4939 % ||T1||/||T2|| : 3.0876 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 4 | 37 | | 0.873854 | | 1 1 | 2 4 | 38 | | 0.318493 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 4 1 4 4 | 40 37 | 817 | -0.107539 | | 1 1 1 1 | 8 1 4 4 | 44 37 | 983 | -0.070841 | | 2 1 2 1 | 1 1 1 4 | 49 37 | 1213 | -0.082644 | | 2 1 2 1 | 2 1 1 4 | 50 37 | 1262 | -0.086765 | | 2 1 2 1 | 3 1 1 4 | 51 37 | 1312 | -0.102996 | | 3 1 3 1 | 1 1 1 4 | 54 37 | 1468 | -0.082644 | | 3 1 3 1 | 2 1 1 4 | 55 37 | 1522 | -0.086765 | | 3 1 3 1 | 3 1 1 4 | 56 37 | 1577 | -0.102996 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9652 Printed all single excitations greater than 0.190269 Printed all double excitations greater than 0.061624 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.6482 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.1130 % Double Excitation Contribution : 7.8870 % ||T1||/||T2|| : 3.4175 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 49 | | -0.620997 | | 2 2 | 2 1 | 50 | | -0.256074 | | 3 3 | 1 1 | 54 | | 0.620997 | | 3 3 | 2 1 | 55 | | 0.256074 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 4 1 4 | 49 40 | 1216 | 0.057994 | | 3 1 3 1 | 1 4 1 4 | 54 40 | 1471 | -0.057994 | | 2 2 2 2 | 1 1 1 1 | 49 49 | 1225 | 0.057148 | | 2 2 2 2 | 2 1 1 1 | 50 49 | 1274 | 0.082876 | | 2 2 2 2 | 3 1 1 1 | 51 49 | 1324 | 0.084574 | | 3 2 3 2 | 3 1 1 1 | 56 49 | 1589 | 0.062128 | | 3 2 3 2 | 1 3 1 1 | 54 51 | 1482 | -0.062128 | | 3 3 3 3 | 1 1 1 1 | 54 54 | 1485 | -0.057148 | | 3 3 3 3 | 2 1 1 1 | 55 54 | 1539 | -0.082876 | | 3 3 3 3 | 3 1 1 1 | 56 54 | 1594 | -0.084574 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9754 Printed all single excitations greater than 0.191951 Printed all double excitations greater than 0.056168 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.230429 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.230707 6.277844 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.230707 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.230706 6.277832 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 -106.932820335172053 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.2778 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.7523 % Double Excitation Contribution : 9.2477 % ||T1||/||T2|| : 3.1327 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 4 | 37 | | 0.874848 | | 1 1 | 2 4 | 38 | | 0.319538 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 4 1 4 4 | 40 37 | 817 | -0.106045 | | 1 1 1 1 | 8 1 4 4 | 44 37 | 983 | -0.070977 | | 2 1 2 1 | 1 1 1 4 | 49 37 | 1213 | -0.080538 | | 2 1 2 1 | 2 1 1 4 | 50 37 | 1262 | -0.084997 | | 2 1 2 1 | 3 1 1 4 | 51 37 | 1312 | -0.101664 | | 3 1 3 1 | 1 1 1 4 | 54 37 | 1468 | -0.080538 | | 3 1 3 1 | 2 1 1 4 | 55 37 | 1522 | -0.084997 | | 3 1 3 1 | 3 1 1 4 | 56 37 | 1577 | -0.101664 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9653 Printed all single excitations greater than 0.190528 Printed all double excitations greater than 0.060820 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 6202 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= 0.277351 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2284083041 6.2153061209 2 0.2736788932 7.4471815122 3 0.2787494627 7.5851587265 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -106.935118126536054 @@ 1 2 -106.889847537512708 @@ 1 3 -106.884776968030735 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.2153 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.1803 % Double Excitation Contribution (+/-): 1.4462 % / 2.3735 % ||T1||/||T2|| : 5.0180 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 4 | 37 | | 0.890960 | | 1 1 | 2 4 | 38 | | 0.336652 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 4 1 4 4 | 40 37 | (-) 817 | -0.049838 | | 2 1 2 1 | 1 1 1 4 | 49 37 | (+) 1213 | -0.039831 | | 2 1 2 1 | 1 1 1 4 | 49 37 | (-) 1213 | -0.041737 | | 2 1 2 1 | 2 1 1 4 | 50 37 | (+) 1262 | -0.041479 | | 2 1 2 1 | 2 1 1 4 | 50 37 | (-) 1262 | -0.043820 | | 2 1 2 1 | 3 1 1 4 | 51 37 | (+) 1312 | -0.047008 | | 2 1 2 1 | 3 1 1 4 | 51 37 | (-) 1312 | -0.052398 | | 3 1 3 1 | 1 1 1 4 | 54 37 | (+) 1468 | -0.039831 | | 3 1 3 1 | 1 1 1 4 | 54 37 | (-) 1468 | -0.041737 | | 3 1 3 1 | 2 1 1 4 | 55 37 | (+) 1522 | -0.041479 | | 3 1 3 1 | 2 1 1 4 | 55 37 | (-) 1522 | -0.043820 | | 3 1 3 1 | 3 1 1 4 | 56 37 | (+) 1577 | -0.047008 | | 3 1 3 1 | 3 1 1 4 | 56 37 | (-) 1577 | -0.052398 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9662 Printed all single excitations greater than 0.196143 Printed all double excitations greater than 0.039088 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.4472 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.4411 % Double Excitation Contribution (+/-): 1.2191 % / 1.3397 % ||T1||/||T2|| : 6.1709 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 49 | | 0.619675 | | 2 2 | 2 1 | 50 | | 0.285387 | | 3 3 | 1 1 | 54 | | 0.619675 | | 3 3 | 2 1 | 55 | | 0.285387 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 3 1 1 1 | 51 49 | (-) 1324 | -0.034857 | | 3 2 3 2 | 1 1 1 1 | 54 49 | (+) 1480 | -0.049339 | | 3 2 3 2 | 2 1 1 1 | 55 49 | (+) 1534 | -0.035192 | | 3 2 3 2 | 3 1 1 1 | 56 49 | (+) 1589 | -0.032452 | | 3 2 3 2 | 1 2 1 1 | 54 50 | (+) 1481 | -0.035192 | | 3 2 3 2 | 1 3 1 1 | 54 51 | (+) 1482 | -0.032452 | | 3 3 3 3 | 3 1 1 1 | 56 54 | (-) 1594 | -0.034857 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9697 Printed all single excitations greater than 0.197425 Printed all double excitations greater than 0.031993 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.5852 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.2710 % Double Excitation Contribution (+/-): 0.6228 % / 2.1062 % ||T1||/||T2|| : 5.9702 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 49 | | 0.631565 | | 2 2 | 2 1 | 50 | | 0.272452 | | 3 3 | 1 1 | 54 | | -0.631565 | | 3 3 | 2 1 | 55 | | -0.272452 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 3 1 1 1 | 51 49 | (-) 1324 | -0.036448 | | 3 2 3 2 | 1 1 1 1 | 54 49 | (-) 1480 | -0.053613 | | 3 2 3 2 | 2 1 1 1 | 55 49 | (-) 1534 | -0.038249 | | 3 2 3 2 | 3 1 1 1 | 56 49 | (-) 1589 | -0.036803 | | 3 2 3 2 | 1 2 1 1 | 54 50 | (-) 1481 | -0.038249 | | 3 2 3 2 | 1 3 1 1 | 54 51 | (-) 1482 | -0.036803 | | 3 3 3 3 | 3 1 1 1 | 56 54 | (-) 1594 | 0.036448 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9785 Printed all single excitations greater than 0.197252 Printed all double excitations greater than 0.033040 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= 0.278749 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.228423 6.215703 2 0.273689 7.447468 3 0.278760 7.585445 Converged root to diff. -0.000011 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 3 -106.884766464374295 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.2157 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.1803 % Double Excitation Contribution (+/-): 1.4462 % / 2.3735 % ||T1||/||T2|| : 5.0180 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 4 | 37 | | 0.890960 | | 1 1 | 2 4 | 38 | | 0.336652 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 4 1 4 4 | 40 37 | (-) 817 | -0.049838 | | 2 1 2 1 | 1 1 1 4 | 49 37 | (+) 1213 | -0.039831 | | 2 1 2 1 | 1 1 1 4 | 49 37 | (-) 1213 | -0.041737 | | 2 1 2 1 | 2 1 1 4 | 50 37 | (+) 1262 | -0.041479 | | 2 1 2 1 | 2 1 1 4 | 50 37 | (-) 1262 | -0.043820 | | 2 1 2 1 | 3 1 1 4 | 51 37 | (+) 1312 | -0.047008 | | 2 1 2 1 | 3 1 1 4 | 51 37 | (-) 1312 | -0.052398 | | 3 1 3 1 | 1 1 1 4 | 54 37 | (+) 1468 | -0.039831 | | 3 1 3 1 | 1 1 1 4 | 54 37 | (-) 1468 | -0.041737 | | 3 1 3 1 | 2 1 1 4 | 55 37 | (+) 1522 | -0.041479 | | 3 1 3 1 | 2 1 1 4 | 55 37 | (-) 1522 | -0.043820 | | 3 1 3 1 | 3 1 1 4 | 56 37 | (+) 1577 | -0.047008 | | 3 1 3 1 | 3 1 1 4 | 56 37 | (-) 1577 | -0.052398 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9662 Printed all single excitations greater than 0.196143 Printed all double excitations greater than 0.039088 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.4475 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.4411 % Double Excitation Contribution (+/-): 1.2191 % / 1.3397 % ||T1||/||T2|| : 6.1709 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 49 | | 0.619675 | | 2 2 | 2 1 | 50 | | 0.285386 | | 3 3 | 1 1 | 54 | | 0.619675 | | 3 3 | 2 1 | 55 | | 0.285386 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 3 1 1 1 | 51 49 | (-) 1324 | -0.034857 | | 3 2 3 2 | 1 1 1 1 | 54 49 | (+) 1480 | -0.049339 | | 3 2 3 2 | 2 1 1 1 | 55 49 | (+) 1534 | -0.035192 | | 3 2 3 2 | 3 1 1 1 | 56 49 | (+) 1589 | -0.032452 | | 3 2 3 2 | 1 2 1 1 | 54 50 | (+) 1481 | -0.035192 | | 3 2 3 2 | 1 3 1 1 | 54 51 | (+) 1482 | -0.032452 | | 3 3 3 3 | 3 1 1 1 | 56 54 | (-) 1594 | -0.034857 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9697 Printed all single excitations greater than 0.197425 Printed all double excitations greater than 0.031993 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.5854 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.2710 % Double Excitation Contribution (+/-): 0.6228 % / 2.1062 % ||T1||/||T2|| : 5.9702 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 49 | | 0.631565 | | 2 2 | 2 1 | 50 | | 0.272452 | | 3 3 | 1 1 | 54 | | -0.631565 | | 3 3 | 2 1 | 55 | | -0.272452 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 3 1 1 1 | 51 49 | (-) 1324 | -0.036448 | | 3 2 3 2 | 1 1 1 1 | 54 49 | (-) 1480 | -0.053613 | | 3 2 3 2 | 2 1 1 1 | 55 49 | (-) 1534 | -0.038249 | | 3 2 3 2 | 3 1 1 1 | 56 49 | (-) 1589 | -0.036803 | | 3 2 3 2 | 1 2 1 1 | 54 50 | (-) 1481 | -0.038249 | | 3 2 3 2 | 1 3 1 1 | 54 51 | (-) 1482 | -0.036803 | | 3 3 3 3 | 3 1 1 1 | 56 54 | (-) 1594 | 0.036448 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9785 Printed all single excitations greater than 0.197252 Printed all double excitations greater than 0.033040 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= 0.273689 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.228434 6.215993 2 0.273684 7.447320 Converged root to diff. 0.000005 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -106.889842436959100 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.2160 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.1889 % Double Excitation Contribution (+/-): 1.4426 % / 2.3685 % ||T1||/||T2|| : 5.0239 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 4 | 37 | | 0.891010 | | 1 1 | 2 4 | 38 | | 0.336648 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 4 1 4 4 | 40 37 | (-) 817 | -0.049774 | | 2 1 2 1 | 1 1 1 4 | 49 37 | (+) 1213 | -0.039756 | | 2 1 2 1 | 1 1 1 4 | 49 37 | (-) 1213 | -0.041659 | | 2 1 2 1 | 2 1 1 4 | 50 37 | (+) 1262 | -0.041417 | | 2 1 2 1 | 2 1 1 4 | 50 37 | (-) 1262 | -0.043754 | | 2 1 2 1 | 3 1 1 4 | 51 37 | (+) 1312 | -0.046958 | | 2 1 2 1 | 3 1 1 4 | 51 37 | (-) 1312 | -0.052346 | | 3 1 3 1 | 1 1 1 4 | 54 37 | (+) 1468 | -0.039756 | | 3 1 3 1 | 1 1 1 4 | 54 37 | (-) 1468 | -0.041659 | | 3 1 3 1 | 2 1 1 4 | 55 37 | (+) 1522 | -0.041417 | | 3 1 3 1 | 2 1 1 4 | 55 37 | (-) 1522 | -0.043754 | | 3 1 3 1 | 3 1 1 4 | 56 37 | (+) 1577 | -0.046958 | | 3 1 3 1 | 3 1 1 4 | 56 37 | (-) 1577 | -0.052346 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9662 Printed all single excitations greater than 0.196152 Printed all double excitations greater than 0.039044 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.4473 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.4449 % Double Excitation Contribution (+/-): 1.2170 % / 1.3381 % ||T1||/||T2|| : 6.1755 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 49 | | 0.619694 | | 2 2 | 2 1 | 50 | | 0.285376 | | 3 3 | 1 1 | 54 | | 0.619694 | | 3 3 | 2 1 | 55 | | 0.285376 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 3 1 1 1 | 51 49 | (-) 1324 | -0.034831 | | 3 2 3 2 | 1 1 1 1 | 54 49 | (+) 1480 | -0.049268 | | 3 2 3 2 | 2 1 1 1 | 55 49 | (+) 1534 | -0.035153 | | 3 2 3 2 | 3 1 1 1 | 56 49 | (+) 1589 | -0.032429 | | 3 2 3 2 | 1 2 1 1 | 54 50 | (+) 1481 | -0.035153 | | 3 2 3 2 | 1 3 1 1 | 54 51 | (+) 1482 | -0.032429 | | 3 3 3 3 | 3 1 1 1 | 56 54 | (-) 1594 | -0.034831 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9697 Printed all single excitations greater than 0.197428 Printed all double excitations greater than 0.031969 Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.228434 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.228632 6.221389 Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.228632 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.228634 6.221443 Converged root to diff. -0.000002 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -106.934892607520041 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.2214 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.2948 % Double Excitation Contribution (+/-): 1.3929 % / 2.3123 % ||T1||/||T2|| : 5.0979 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 4 | 37 | | 0.891288 | | 1 1 | 2 4 | 38 | | 0.337288 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 4 1 4 4 | 40 37 | (-) 817 | -0.049135 | | 2 1 2 1 | 1 1 1 4 | 49 37 | (+) 1213 | -0.038694 | | 2 1 2 1 | 1 1 1 4 | 49 37 | (-) 1213 | -0.040710 | | 2 1 2 1 | 2 1 1 4 | 50 37 | (+) 1262 | -0.040508 | | 2 1 2 1 | 2 1 1 4 | 50 37 | (-) 1262 | -0.042951 | | 2 1 2 1 | 3 1 1 4 | 51 37 | (+) 1312 | -0.046294 | | 2 1 2 1 | 3 1 1 4 | 51 37 | (-) 1312 | -0.051719 | | 3 1 3 1 | 1 1 1 4 | 54 37 | (+) 1468 | -0.038694 | | 3 1 3 1 | 1 1 1 4 | 54 37 | (-) 1468 | -0.040710 | | 3 1 3 1 | 2 1 1 4 | 55 37 | (+) 1522 | -0.040508 | | 3 1 3 1 | 2 1 1 4 | 55 37 | (-) 1522 | -0.042951 | | 3 1 3 1 | 3 1 1 4 | 56 37 | (+) 1577 | -0.046294 | | 3 1 3 1 | 3 1 1 4 | 56 37 | (-) 1577 | -0.051719 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9662 Printed all single excitations greater than 0.196260 Printed all double excitations greater than 0.038498 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 2618 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= 0.305735 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2171889589 5.9100122056 2 0.2955487131 8.0422895850 3 0.3070037245 8.3539963004 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -106.946337471826169 @@ 2 2 -106.867977717580956 @@ 2 3 -106.856522706216253 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.9100 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.5648 % Double Excitation Contribution : 9.4352 % ||T1||/||T2|| : 3.0982 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 | 21 | | 0.873999 | | 1 2 | 2 1 | 22 | | 0.319052 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 12 2 3 | 10 36 | 1200 | -0.089715 | | 2 1 1 1 | 4 12 4 3 | 19 36 | 1209 | -0.086943 | | 2 1 1 1 | 5 12 4 3 | 20 36 | 1210 | -0.094147 | | 1 1 2 1 | 1 12 1 3 | 21 36 | 1211 | -0.116239 | | 1 1 2 1 | 2 12 1 3 | 22 36 | 1212 | 0.063755 | | 1 1 2 1 | 4 12 1 3 | 24 36 | 1214 | -0.080667 | | 1 1 2 1 | 5 12 1 3 | 25 36 | 1215 | -0.085389 | | 1 1 2 1 | 6 12 1 3 | 26 36 | 1216 | -0.100331 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9652 Printed all single excitations greater than 0.190331 Printed all double excitations greater than 0.061433 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.0423 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.2444 % Double Excitation Contribution : 8.7556 % ||T1||/||T2|| : 3.2282 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 4 | 16 | | 0.869450 | | 2 1 | 2 4 | 17 | | 0.372068 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 4 1 3 | 1 28 | 919 | -0.081836 | | 2 1 1 1 | 2 4 1 3 | 2 28 | 920 | -0.082152 | | 2 1 1 1 | 3 4 1 3 | 3 28 | 921 | -0.099353 | | 2 1 1 1 | 1 4 2 3 | 6 28 | 924 | -0.077771 | | 2 1 1 1 | 2 4 2 3 | 7 28 | 925 | -0.079766 | | 2 1 1 1 | 3 4 2 3 | 8 28 | 926 | -0.097251 | | 1 1 2 1 | 6 3 1 3 | 26 27 | 910 | -0.096675 | | 1 1 2 1 | 10 3 1 3 | 30 27 | 914 | -0.069587 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9766 Printed all single excitations greater than 0.191044 Printed all double excitations greater than 0.059180 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.3540 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.6437 % Double Excitation Contribution : 8.3563 % ||T1||/||T2|| : 3.3116 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 | 21 | | -0.280394 | | 1 2 | 2 1 | 22 | | 0.849096 | | 1 2 | 3 1 | 23 | | 0.292971 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 4 2 2 4 | 9 38 | 1267 | -0.079841 | | 2 1 1 1 | 5 2 2 4 | 10 38 | 1268 | -0.080853 | | 2 1 1 1 | 1 2 3 4 | 11 38 | 1269 | -0.107574 | | 2 1 1 1 | 2 2 3 4 | 12 38 | 1270 | 0.063663 | | 2 1 1 1 | 4 2 3 4 | 14 38 | 1272 | -0.070896 | | 2 1 1 1 | 5 2 3 4 | 15 38 | 1273 | -0.070953 | | 2 1 1 1 | 1 2 4 4 | 16 38 | 1274 | -0.088088 | | 4 1 3 1 | 2 1 1 4 | 34 37 | 1258 | -0.074123 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9681 Printed all single excitations greater than 0.191461 Printed all double excitations greater than 0.057815 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= 0.307004 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.217184 5.909869 2 0.295542 8.042095 3 0.307003 8.353977 Converged root to diff. 0.000001 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 3 -106.856523432424311 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.9099 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.5592 % Double Excitation Contribution : 9.4408 % ||T1||/||T2|| : 3.0972 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 | 21 | | 0.873971 | | 1 2 | 2 1 | 22 | | 0.319037 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 12 2 3 | 10 36 | 1200 | -0.089750 | | 2 1 1 1 | 4 12 4 3 | 19 36 | 1209 | -0.086988 | | 2 1 1 1 | 5 12 4 3 | 20 36 | 1210 | -0.094180 | | 1 1 2 1 | 1 12 1 3 | 21 36 | 1211 | -0.116269 | | 1 1 2 1 | 2 12 1 3 | 22 36 | 1212 | 0.063759 | | 1 1 2 1 | 4 12 1 3 | 24 36 | 1214 | -0.080712 | | 1 1 2 1 | 5 12 1 3 | 25 36 | 1215 | -0.085425 | | 1 1 2 1 | 6 12 1 3 | 26 36 | 1216 | -0.100360 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9652 Printed all single excitations greater than 0.190325 Printed all double excitations greater than 0.061452 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.0421 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.2396 % Double Excitation Contribution : 8.7604 % ||T1||/||T2|| : 3.2272 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 4 | 16 | | 0.869429 | | 2 1 | 2 4 | 17 | | 0.372050 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 4 1 3 | 1 28 | 919 | -0.081874 | | 2 1 1 1 | 2 4 1 3 | 2 28 | 920 | -0.082185 | | 2 1 1 1 | 3 4 1 3 | 3 28 | 921 | -0.099377 | | 2 1 1 1 | 1 4 2 3 | 6 28 | 924 | -0.077812 | | 2 1 1 1 | 2 4 2 3 | 7 28 | 925 | -0.079801 | | 2 1 1 1 | 3 4 2 3 | 8 28 | 926 | -0.097279 | | 1 1 2 1 | 6 3 1 3 | 26 27 | 910 | -0.096703 | | 1 1 2 1 | 10 3 1 3 | 30 27 | 914 | -0.069594 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9766 Printed all single excitations greater than 0.191039 Printed all double excitations greater than 0.059196 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.3540 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.6436 % Double Excitation Contribution : 8.3564 % ||T1||/||T2|| : 3.3116 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 | 21 | | -0.280383 | | 1 2 | 2 1 | 22 | | 0.849100 | | 1 2 | 3 1 | 23 | | 0.292970 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 4 2 2 4 | 9 38 | 1267 | -0.079840 | | 2 1 1 1 | 5 2 2 4 | 10 38 | 1268 | -0.080852 | | 2 1 1 1 | 1 2 3 4 | 11 38 | 1269 | -0.107574 | | 2 1 1 1 | 2 2 3 4 | 12 38 | 1270 | 0.063663 | | 2 1 1 1 | 4 2 3 4 | 14 38 | 1272 | -0.070894 | | 2 1 1 1 | 5 2 3 4 | 15 38 | 1273 | -0.070952 | | 2 1 1 1 | 1 2 4 4 | 16 38 | 1274 | -0.088088 | | 4 1 3 1 | 2 1 1 4 | 34 37 | 1258 | -0.074122 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9681 Printed all single excitations greater than 0.191461 Printed all double excitations greater than 0.057815 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= 0.295542 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.217228 5.911078 2 0.295575 8.042997 Converged root to diff. -0.000033 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -106.867951712470102 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.9111 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.6093 % Double Excitation Contribution : 9.3907 % ||T1||/||T2|| : 3.1063 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 | 21 | | 0.874224 | | 1 2 | 2 1 | 22 | | 0.319116 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 12 2 3 | 10 36 | 1200 | -0.089428 | | 2 1 1 1 | 4 12 4 3 | 19 36 | 1209 | -0.086617 | | 2 1 1 1 | 5 12 4 3 | 20 36 | 1210 | -0.093866 | | 1 1 2 1 | 1 12 1 3 | 21 36 | 1211 | -0.116018 | | 1 1 2 1 | 2 12 1 3 | 22 36 | 1212 | 0.063787 | | 1 1 2 1 | 4 12 1 3 | 24 36 | 1214 | -0.080276 | | 1 1 2 1 | 5 12 1 3 | 25 36 | 1215 | -0.085060 | | 1 1 2 1 | 6 12 1 3 | 26 36 | 1216 | -0.100088 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9652 Printed all single excitations greater than 0.190378 Printed all double excitations greater than 0.061289 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.0430 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.2834 % Double Excitation Contribution : 8.7166 % ||T1||/||T2|| : 3.2361 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 4 | 16 | | 0.869671 | | 2 1 | 2 4 | 17 | | 0.372071 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 4 1 3 | 1 28 | 919 | -0.081509 | | 2 1 1 1 | 2 4 1 3 | 2 28 | 920 | -0.081864 | | 2 1 1 1 | 3 4 1 3 | 3 28 | 921 | -0.099134 | | 2 1 1 1 | 1 4 2 3 | 6 28 | 924 | -0.077419 | | 2 1 1 1 | 2 4 2 3 | 7 28 | 925 | -0.079471 | | 2 1 1 1 | 3 4 2 3 | 8 28 | 926 | -0.097033 | | 1 1 2 1 | 6 3 1 3 | 26 27 | 910 | -0.096429 | | 1 1 2 1 | 10 3 1 3 | 30 27 | 914 | -0.069609 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9766 Printed all single excitations greater than 0.191085 Printed all double excitations greater than 0.059048 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.217228 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.217519 5.919005 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.217519 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.217519 5.918989 Converged root to diff. 0.000001 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 1 -106.946007588917865 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.9190 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.9240 % Double Excitation Contribution : 9.0760 % ||T1||/||T2|| : 3.1651 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 | 21 | | 0.875651 | | 1 2 | 2 1 | 22 | | 0.320034 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 12 2 3 | 10 36 | 1200 | -0.087384 | | 2 1 1 1 | 4 12 4 3 | 19 36 | 1209 | -0.084285 | | 2 1 1 1 | 5 12 4 3 | 20 36 | 1210 | -0.091876 | | 1 1 2 1 | 1 12 1 3 | 21 36 | 1211 | -0.114445 | | 1 1 2 1 | 2 12 1 3 | 22 36 | 1212 | 0.063972 | | 1 1 2 1 | 4 12 1 3 | 24 36 | 1214 | -0.077418 | | 1 1 2 1 | 5 12 1 3 | 25 36 | 1215 | -0.082637 | | 1 1 2 1 | 6 12 1 3 | 26 36 | 1216 | -0.098263 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9654 Printed all single excitations greater than 0.190708 Printed all double excitations greater than 0.060253 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 5202 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= 0.300883 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2157878339 5.8718856568 2 0.2938382137 7.9957445279 3 0.3027001615 8.2368903960 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -106.947738596758384 @@ 2 2 -106.869688217008289 @@ 2 3 -106.860826269147083 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.8719 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.6031 % Double Excitation Contribution (+/-): 0.9908 % / 2.4061 % ||T1||/||T2|| : 5.3328 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 | 21 | | 0.892798 | | 1 2 | 2 1 | 22 | | 0.349053 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 12 2 3 | 10 36 | (-) 1200 | 0.045435 | | 2 1 1 1 | 4 12 4 3 | 19 36 | (-) 1209 | 0.042858 | | 2 1 1 1 | 5 12 4 3 | 20 36 | (-) 1210 | 0.046478 | | 2 1 1 1 | 1 5 3 4 | 11 41 | (+) 1371 | 0.040365 | | 1 1 2 1 | 1 12 1 3 | 21 36 | (-) 1211 | 0.058428 | | 1 1 2 1 | 4 12 1 3 | 24 36 | (+) 1214 | -0.038240 | | 1 1 2 1 | 4 12 1 3 | 24 36 | (-) 1214 | 0.041213 | | 1 1 2 1 | 5 12 1 3 | 25 36 | (+) 1215 | -0.039950 | | 1 1 2 1 | 5 12 1 3 | 25 36 | (-) 1215 | 0.043662 | | 1 1 2 1 | 6 12 1 3 | 26 36 | (+) 1216 | -0.045578 | | 1 1 2 1 | 6 12 1 3 | 26 36 | (-) 1216 | 0.051219 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9703 Printed all single excitations greater than 0.196574 Printed all double excitations greater than 0.036861 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.9957 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8110 % Double Excitation Contribution (+/-): 0.9990 % / 2.1899 % ||T1||/||T2|| : 5.5098 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 4 | 16 | | 0.885679 | | 2 1 | 2 4 | 17 | | 0.396773 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 4 1 3 | 1 28 | (-) 919 | 0.037569 | | 2 1 1 1 | 2 4 1 3 | 2 28 | (-) 920 | 0.039659 | | 2 1 1 1 | 3 4 1 3 | 3 28 | (+) 921 | -0.041520 | | 2 1 1 1 | 3 4 1 3 | 3 28 | (-) 921 | 0.049492 | | 2 1 1 1 | 1 4 2 3 | 6 28 | (+) 924 | -0.037310 | | 2 1 1 1 | 1 4 2 3 | 6 28 | (-) 924 | 0.039445 | | 2 1 1 1 | 2 4 2 3 | 7 28 | (+) 925 | -0.038127 | | 2 1 1 1 | 2 4 2 3 | 7 28 | (-) 925 | 0.040488 | | 2 1 1 1 | 3 4 2 3 | 8 28 | (+) 926 | -0.044149 | | 2 1 1 1 | 3 4 2 3 | 8 28 | (-) 926 | 0.049458 | | 1 1 2 1 | 6 3 1 3 | 26 27 | (-) 910 | 0.048825 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9807 Printed all single excitations greater than 0.196785 Printed all double excitations greater than 0.035715 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.2369 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.0633 % Double Excitation Contribution (+/-): 0.8357 % / 2.1010 % ||T1||/||T2|| : 5.7490 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 | 21 | | -0.310422 | | 1 2 | 2 1 | 22 | | 0.853077 | | 1 2 | 3 1 | 23 | | 0.311668 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 4 2 2 4 | 9 38 | (-) 1267 | 0.037319 | | 2 1 1 1 | 5 2 2 4 | 10 38 | (-) 1268 | 0.039824 | | 2 1 1 1 | 1 2 3 4 | 11 38 | (-) 1269 | 0.050754 | | 2 1 1 1 | 4 2 3 4 | 14 38 | (-) 1272 | 0.035731 | | 2 1 1 1 | 5 2 3 4 | 15 38 | (-) 1273 | 0.035451 | | 2 1 1 1 | 1 2 4 4 | 16 38 | (+) 1274 | -0.036960 | | 2 1 1 1 | 1 2 4 4 | 16 38 | (-) 1274 | 0.044509 | | 4 1 3 1 | 2 1 1 4 | 34 37 | (-) 1258 | 0.037520 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9665 Printed all single excitations greater than 0.197041 Printed all double excitations greater than 0.034274 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= 0.302700 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.215805 5.872340 2 0.293831 7.995548 3 0.302715 8.237305 Converged root to diff. -0.000015 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 3 -106.860811044152072 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.8723 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.6031 % Double Excitation Contribution (+/-): 0.9908 % / 2.4061 % ||T1||/||T2|| : 5.3328 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 | 21 | | 0.892795 | | 1 2 | 2 1 | 22 | | 0.349059 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 12 2 3 | 10 36 | (-) 1200 | 0.045435 | | 2 1 1 1 | 4 12 4 3 | 19 36 | (-) 1209 | 0.042858 | | 2 1 1 1 | 5 12 4 3 | 20 36 | (-) 1210 | 0.046477 | | 2 1 1 1 | 1 5 3 4 | 11 41 | (+) 1371 | 0.040365 | | 1 1 2 1 | 1 12 1 3 | 21 36 | (-) 1211 | 0.058428 | | 1 1 2 1 | 4 12 1 3 | 24 36 | (+) 1214 | -0.038240 | | 1 1 2 1 | 4 12 1 3 | 24 36 | (-) 1214 | 0.041212 | | 1 1 2 1 | 5 12 1 3 | 25 36 | (+) 1215 | -0.039950 | | 1 1 2 1 | 5 12 1 3 | 25 36 | (-) 1215 | 0.043662 | | 1 1 2 1 | 6 12 1 3 | 26 36 | (+) 1216 | -0.045578 | | 1 1 2 1 | 6 12 1 3 | 26 36 | (-) 1216 | 0.051219 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9703 Printed all single excitations greater than 0.196574 Printed all double excitations greater than 0.036861 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.9955 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8082 % Double Excitation Contribution (+/-): 1.0000 % / 2.1917 % ||T1||/||T2|| : 5.5073 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 4 | 16 | | 0.885670 | | 2 1 | 2 4 | 17 | | 0.396767 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 4 1 3 | 1 28 | (-) 919 | 0.037601 | | 2 1 1 1 | 2 4 1 3 | 2 28 | (-) 920 | 0.039689 | | 2 1 1 1 | 3 4 1 3 | 3 28 | (+) 921 | -0.041541 | | 2 1 1 1 | 3 4 1 3 | 3 28 | (-) 921 | 0.049515 | | 2 1 1 1 | 1 4 2 3 | 6 28 | (+) 924 | -0.037341 | | 2 1 1 1 | 1 4 2 3 | 6 28 | (-) 924 | 0.039475 | | 2 1 1 1 | 2 4 2 3 | 7 28 | (+) 925 | -0.038151 | | 2 1 1 1 | 2 4 2 3 | 7 28 | (-) 925 | 0.040514 | | 2 1 1 1 | 3 4 2 3 | 8 28 | (+) 926 | -0.044169 | | 2 1 1 1 | 3 4 2 3 | 8 28 | (-) 926 | 0.049477 | | 1 1 2 1 | 6 3 1 3 | 26 27 | (-) 910 | 0.048846 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9807 Printed all single excitations greater than 0.196782 Printed all double excitations greater than 0.035731 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.2373 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.0633 % Double Excitation Contribution (+/-): 0.8357 % / 2.1010 % ||T1||/||T2|| : 5.7490 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 | 21 | | -0.310434 | | 1 2 | 2 1 | 22 | | 0.853074 | | 1 2 | 3 1 | 23 | | 0.311670 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 4 2 2 4 | 9 38 | (-) 1267 | 0.037319 | | 2 1 1 1 | 5 2 2 4 | 10 38 | (-) 1268 | 0.039824 | | 2 1 1 1 | 1 2 3 4 | 11 38 | (-) 1269 | 0.050754 | | 2 1 1 1 | 4 2 3 4 | 14 38 | (-) 1272 | 0.035731 | | 2 1 1 1 | 5 2 3 4 | 15 38 | (-) 1273 | 0.035451 | | 2 1 1 1 | 1 2 4 4 | 16 38 | (+) 1274 | -0.036960 | | 2 1 1 1 | 1 2 4 4 | 16 38 | (-) 1274 | 0.044508 | | 4 1 3 1 | 2 1 1 4 | 34 37 | (-) 1258 | 0.037520 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9665 Printed all single excitations greater than 0.197041 Printed all double excitations greater than 0.034274 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= 0.293831 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.215825 5.872906 2 0.293854 7.996185 Converged root to diff. -0.000023 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -106.869672012275672 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.8729 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.6159 % Double Excitation Contribution (+/-): 0.9865 % / 2.3976 % ||T1||/||T2|| : 5.3432 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 | 21 | | 0.892869 | | 1 2 | 2 1 | 22 | | 0.349059 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 12 2 3 | 10 36 | (-) 1200 | 0.045330 | | 2 1 1 1 | 4 12 4 3 | 19 36 | (-) 1209 | 0.042729 | | 2 1 1 1 | 5 12 4 3 | 20 36 | (-) 1210 | 0.046369 | | 2 1 1 1 | 1 5 3 4 | 11 41 | (+) 1371 | 0.040258 | | 1 1 2 1 | 1 12 1 3 | 21 36 | (-) 1211 | 0.058346 | | 1 1 2 1 | 4 12 1 3 | 24 36 | (+) 1214 | -0.038105 | | 1 1 2 1 | 4 12 1 3 | 24 36 | (-) 1214 | 0.041076 | | 1 1 2 1 | 5 12 1 3 | 25 36 | (+) 1215 | -0.039836 | | 1 1 2 1 | 5 12 1 3 | 25 36 | (-) 1215 | 0.043547 | | 1 1 2 1 | 6 12 1 3 | 26 36 | (+) 1216 | -0.045494 | | 1 1 2 1 | 6 12 1 3 | 26 36 | (-) 1216 | 0.051136 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9703 Printed all single excitations greater than 0.196587 Printed all double excitations greater than 0.036792 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.9962 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8225 % Double Excitation Contribution (+/-): 0.9949 % / 2.1826 % ||T1||/||T2|| : 5.5201 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 4 | 16 | | 0.885758 | | 2 1 | 2 4 | 17 | | 0.396753 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 4 1 3 | 1 28 | (-) 919 | 0.037444 | | 2 1 1 1 | 2 4 1 3 | 2 28 | (-) 920 | 0.039561 | | 2 1 1 1 | 3 4 1 3 | 3 28 | (+) 921 | -0.041437 | | 2 1 1 1 | 3 4 1 3 | 3 28 | (-) 921 | 0.049418 | | 2 1 1 1 | 1 4 2 3 | 6 28 | (+) 924 | -0.037175 | | 2 1 1 1 | 1 4 2 3 | 6 28 | (-) 924 | 0.039318 | | 2 1 1 1 | 2 4 2 3 | 7 28 | (+) 925 | -0.038009 | | 2 1 1 1 | 2 4 2 3 | 7 28 | (-) 925 | 0.040381 | | 2 1 1 1 | 3 4 2 3 | 8 28 | (+) 926 | -0.044066 | | 2 1 1 1 | 3 4 2 3 | 8 28 | (-) 926 | 0.049376 | | 1 1 2 1 | 6 3 1 3 | 26 27 | (-) 910 | 0.048730 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9807 Printed all single excitations greater than 0.196797 Printed all double excitations greater than 0.035651 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.215825 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.216047 5.878943 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.216047 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.216049 5.878995 Converged root to diff. -0.000002 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 1 -106.947477323366442 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.8790 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.7513 % Double Excitation Contribution (+/-): 0.9381 % / 2.3105 % ||T1||/||T2|| : 5.4573 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 | 21 | | 0.893239 | | 1 2 | 2 1 | 22 | | 0.349935 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 12 2 3 | 10 36 | (-) 1200 | 0.044229 | | 2 1 1 1 | 4 12 4 3 | 19 36 | (-) 1209 | 0.041451 | | 2 1 1 1 | 5 12 4 3 | 20 36 | (-) 1210 | 0.045246 | | 2 1 1 1 | 1 5 3 4 | 11 41 | (+) 1371 | 0.039161 | | 1 1 2 1 | 1 12 1 3 | 21 36 | (-) 1211 | 0.057477 | | 1 1 2 1 | 4 12 1 3 | 24 36 | (+) 1214 | -0.036461 | | 1 1 2 1 | 4 12 1 3 | 24 36 | (-) 1214 | 0.039619 | | 1 1 2 1 | 5 12 1 3 | 25 36 | (+) 1215 | -0.038433 | | 1 1 2 1 | 5 12 1 3 | 25 36 | (-) 1215 | 0.042302 | | 1 1 2 1 | 6 12 1 3 | 26 36 | (+) 1216 | -0.044457 | | 1 1 2 1 | 6 12 1 3 | 26 36 | (-) 1216 | 0.050169 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9703 Printed all single excitations greater than 0.196725 Printed all double excitations greater than 0.036048 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 2618 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= 0.305735 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2171889589 5.9100122056 2 0.2955487131 8.0422895850 3 0.3070037245 8.3539963004 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -106.946337471826169 @@ 3 2 -106.867977717580956 @@ 3 3 -106.856522706216268 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.9100 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.5648 % Double Excitation Contribution : 9.4352 % ||T1||/||T2|| : 3.0982 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 | 23 | | 0.873999 | | 1 3 | 2 1 | 24 | | 0.319052 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 4 1 4 | 1 40 | 1327 | -0.100331 | | 3 1 1 1 | 4 4 1 4 | 4 40 | 1330 | -0.086943 | | 3 1 1 1 | 5 4 1 4 | 5 40 | 1331 | -0.094147 | | 3 1 1 1 | 1 4 2 4 | 6 40 | 1332 | -0.116239 | | 3 1 1 1 | 2 4 2 4 | 7 40 | 1333 | 0.063755 | | 1 1 3 1 | 2 3 1 4 | 24 39 | 1316 | -0.089715 | | 1 1 3 1 | 11 3 1 4 | 33 39 | 1325 | -0.080667 | | 1 1 3 1 | 12 3 1 4 | 34 39 | 1326 | -0.085389 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9652 Printed all single excitations greater than 0.190331 Printed all double excitations greater than 0.061433 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.0423 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.2444 % Double Excitation Contribution : 8.7556 % ||T1||/||T2|| : 3.2282 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 4 | 16 | | 0.869450 | | 3 1 | 2 4 | 17 | | 0.372068 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 4 1 3 | 1 28 | 919 | -0.077771 | | 3 1 1 1 | 2 4 1 3 | 2 28 | 920 | -0.079766 | | 3 1 1 1 | 3 4 1 3 | 3 28 | 921 | -0.097251 | | 3 1 1 1 | 1 4 2 3 | 6 28 | 924 | -0.081836 | | 3 1 1 1 | 2 4 2 3 | 7 28 | 925 | -0.082152 | | 3 1 1 1 | 3 4 2 3 | 8 28 | 926 | -0.099353 | | 1 1 3 1 | 4 3 1 3 | 26 27 | 910 | -0.096675 | | 1 1 3 1 | 8 3 1 3 | 30 27 | 914 | -0.069587 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9766 Printed all single excitations greater than 0.191044 Printed all double excitations greater than 0.059180 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.3540 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.6437 % Double Excitation Contribution : 8.3563 % ||T1||/||T2|| : 3.3116 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 | 23 | | -0.280394 | | 1 3 | 2 1 | 24 | | 0.849096 | | 1 3 | 3 1 | 25 | | 0.292971 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 4 5 3 4 | 14 41 | 1374 | -0.074123 | | 1 1 3 1 | 1 5 1 4 | 23 41 | 1383 | -0.070896 | | 1 1 3 1 | 2 5 1 4 | 24 41 | 1384 | -0.070953 | | 1 1 3 1 | 3 5 1 4 | 25 41 | 1385 | -0.088088 | | 1 1 3 1 | 6 5 1 4 | 28 41 | 1388 | -0.079841 | | 1 1 3 1 | 7 5 1 4 | 29 41 | 1389 | -0.080853 | | 1 1 3 1 | 8 5 1 4 | 30 41 | 1390 | -0.107574 | | 1 1 3 1 | 9 5 1 4 | 31 41 | 1391 | 0.063663 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9681 Printed all single excitations greater than 0.191461 Printed all double excitations greater than 0.057815 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= 0.307004 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.217184 5.909869 2 0.295542 8.042095 3 0.307003 8.353977 Converged root to diff. 0.000001 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 3 -106.856523432424325 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.9099 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.5592 % Double Excitation Contribution : 9.4408 % ||T1||/||T2|| : 3.0972 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 | 23 | | 0.873971 | | 1 3 | 2 1 | 24 | | 0.319037 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 4 1 4 | 1 40 | 1327 | -0.100360 | | 3 1 1 1 | 4 4 1 4 | 4 40 | 1330 | -0.086988 | | 3 1 1 1 | 5 4 1 4 | 5 40 | 1331 | -0.094180 | | 3 1 1 1 | 1 4 2 4 | 6 40 | 1332 | -0.116269 | | 3 1 1 1 | 2 4 2 4 | 7 40 | 1333 | 0.063759 | | 1 1 3 1 | 2 3 1 4 | 24 39 | 1316 | -0.089750 | | 1 1 3 1 | 11 3 1 4 | 33 39 | 1325 | -0.080712 | | 1 1 3 1 | 12 3 1 4 | 34 39 | 1326 | -0.085425 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9652 Printed all single excitations greater than 0.190325 Printed all double excitations greater than 0.061452 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.0421 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.2396 % Double Excitation Contribution : 8.7604 % ||T1||/||T2|| : 3.2272 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 4 | 16 | | 0.869429 | | 3 1 | 2 4 | 17 | | 0.372050 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 4 1 3 | 1 28 | 919 | -0.077812 | | 3 1 1 1 | 2 4 1 3 | 2 28 | 920 | -0.079801 | | 3 1 1 1 | 3 4 1 3 | 3 28 | 921 | -0.097279 | | 3 1 1 1 | 1 4 2 3 | 6 28 | 924 | -0.081874 | | 3 1 1 1 | 2 4 2 3 | 7 28 | 925 | -0.082185 | | 3 1 1 1 | 3 4 2 3 | 8 28 | 926 | -0.099377 | | 1 1 3 1 | 4 3 1 3 | 26 27 | 910 | -0.096703 | | 1 1 3 1 | 8 3 1 3 | 30 27 | 914 | -0.069594 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9766 Printed all single excitations greater than 0.191039 Printed all double excitations greater than 0.059196 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.3540 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.6436 % Double Excitation Contribution : 8.3564 % ||T1||/||T2|| : 3.3116 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 | 23 | | -0.280383 | | 1 3 | 2 1 | 24 | | 0.849100 | | 1 3 | 3 1 | 25 | | 0.292970 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 4 5 3 4 | 14 41 | 1374 | -0.074122 | | 1 1 3 1 | 1 5 1 4 | 23 41 | 1383 | -0.070894 | | 1 1 3 1 | 2 5 1 4 | 24 41 | 1384 | -0.070952 | | 1 1 3 1 | 3 5 1 4 | 25 41 | 1385 | -0.088088 | | 1 1 3 1 | 6 5 1 4 | 28 41 | 1388 | -0.079840 | | 1 1 3 1 | 7 5 1 4 | 29 41 | 1389 | -0.080852 | | 1 1 3 1 | 8 5 1 4 | 30 41 | 1390 | -0.107574 | | 1 1 3 1 | 9 5 1 4 | 31 41 | 1391 | 0.063663 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9681 Printed all single excitations greater than 0.191461 Printed all double excitations greater than 0.057815 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= 0.295542 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.217228 5.911078 2 0.295575 8.042997 Converged root to diff. -0.000033 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -106.867951712470102 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.9111 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.6093 % Double Excitation Contribution : 9.3907 % ||T1||/||T2|| : 3.1063 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 | 23 | | 0.874224 | | 1 3 | 2 1 | 24 | | 0.319116 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 4 1 4 | 1 40 | 1327 | -0.100088 | | 3 1 1 1 | 4 4 1 4 | 4 40 | 1330 | -0.086617 | | 3 1 1 1 | 5 4 1 4 | 5 40 | 1331 | -0.093866 | | 3 1 1 1 | 1 4 2 4 | 6 40 | 1332 | -0.116018 | | 3 1 1 1 | 2 4 2 4 | 7 40 | 1333 | 0.063787 | | 1 1 3 1 | 2 3 1 4 | 24 39 | 1316 | -0.089428 | | 1 1 3 1 | 11 3 1 4 | 33 39 | 1325 | -0.080276 | | 1 1 3 1 | 12 3 1 4 | 34 39 | 1326 | -0.085060 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9652 Printed all single excitations greater than 0.190378 Printed all double excitations greater than 0.061289 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.0430 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.2834 % Double Excitation Contribution : 8.7166 % ||T1||/||T2|| : 3.2361 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 4 | 16 | | 0.869671 | | 3 1 | 2 4 | 17 | | 0.372071 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 4 1 3 | 1 28 | 919 | -0.077419 | | 3 1 1 1 | 2 4 1 3 | 2 28 | 920 | -0.079471 | | 3 1 1 1 | 3 4 1 3 | 3 28 | 921 | -0.097033 | | 3 1 1 1 | 1 4 2 3 | 6 28 | 924 | -0.081509 | | 3 1 1 1 | 2 4 2 3 | 7 28 | 925 | -0.081864 | | 3 1 1 1 | 3 4 2 3 | 8 28 | 926 | -0.099134 | | 1 1 3 1 | 4 3 1 3 | 26 27 | 910 | -0.096429 | | 1 1 3 1 | 8 3 1 3 | 30 27 | 914 | -0.069609 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9766 Printed all single excitations greater than 0.191085 Printed all double excitations greater than 0.059048 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.217228 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.217519 5.919005 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.217519 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.217519 5.918989 Converged root to diff. 0.000001 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 1 -106.946007588917865 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.9190 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.9240 % Double Excitation Contribution : 9.0760 % ||T1||/||T2|| : 3.1651 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 | 23 | | 0.875651 | | 1 3 | 2 1 | 24 | | 0.320034 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 4 1 4 | 1 40 | 1327 | -0.098263 | | 3 1 1 1 | 4 4 1 4 | 4 40 | 1330 | -0.084285 | | 3 1 1 1 | 5 4 1 4 | 5 40 | 1331 | -0.091876 | | 3 1 1 1 | 1 4 2 4 | 6 40 | 1332 | -0.114445 | | 3 1 1 1 | 2 4 2 4 | 7 40 | 1333 | 0.063972 | | 1 1 3 1 | 2 3 1 4 | 24 39 | 1316 | -0.087384 | | 1 1 3 1 | 11 3 1 4 | 33 39 | 1325 | -0.077418 | | 1 1 3 1 | 12 3 1 4 | 34 39 | 1326 | -0.082637 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9654 Printed all single excitations greater than 0.190708 Printed all double excitations greater than 0.060253 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 5202 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= 0.300883 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2157878339 5.8718856568 2 0.2938382137 7.9957445279 3 0.3027001615 8.2368903960 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -106.947738596758398 @@ 3 2 -106.869688217008303 @@ 3 3 -106.860826269147083 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.8719 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.6031 % Double Excitation Contribution (+/-): 0.9908 % / 2.4061 % ||T1||/||T2|| : 5.3328 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 | 23 | | 0.892798 | | 1 3 | 2 1 | 24 | | 0.349053 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 4 1 4 | 1 40 | (-) 1327 | 0.051219 | | 3 1 1 1 | 4 4 1 4 | 4 40 | (-) 1330 | 0.042858 | | 3 1 1 1 | 5 4 1 4 | 5 40 | (-) 1331 | 0.046478 | | 3 1 1 1 | 1 4 2 4 | 6 40 | (-) 1332 | 0.058428 | | 1 1 3 1 | 2 3 1 4 | 24 39 | (-) 1316 | 0.045435 | | 1 1 3 1 | 11 3 1 4 | 33 39 | (-) 1325 | 0.041213 | | 1 1 3 1 | 12 3 1 4 | 34 39 | (-) 1326 | 0.043662 | | 1 1 3 1 | 3 8 1 4 | 25 44 | (+) 1487 | 0.040365 | | 3 1 2 2 | 5 6 1 1 | 13 26 | (+) 2435 | 0.038240 | | 3 1 2 2 | 3 8 1 1 | 11 28 | (+) 2469 | 0.039950 | | 3 1 2 2 | 1 10 1 1 | 9 30 | (+) 2503 | 0.045578 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9703 Printed all single excitations greater than 0.196574 Printed all double excitations greater than 0.036861 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.9957 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8110 % Double Excitation Contribution (+/-): 0.9990 % / 2.1899 % ||T1||/||T2|| : 5.5098 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 4 | 16 | | 0.885679 | | 3 1 | 2 4 | 17 | | 0.396773 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 4 1 3 | 1 28 | (-) 919 | 0.039445 | | 3 1 1 1 | 2 4 1 3 | 2 28 | (-) 920 | 0.040488 | | 3 1 1 1 | 3 4 1 3 | 3 28 | (-) 921 | 0.049458 | | 3 1 1 1 | 1 4 2 3 | 6 28 | (-) 924 | 0.037569 | | 3 1 1 1 | 2 4 2 3 | 7 28 | (-) 925 | 0.039659 | | 3 1 1 1 | 3 4 2 3 | 8 28 | (+) 926 | -0.041520 | | 3 1 1 1 | 3 4 2 3 | 8 28 | (-) 926 | 0.049492 | | 1 1 3 1 | 4 3 1 3 | 26 27 | (-) 910 | 0.048825 | | 4 2 1 1 | 1 2 1 4 | 1 17 | (+) 2261 | 0.038127 | | 4 2 1 1 | 2 2 1 4 | 2 17 | (+) 2262 | 0.044149 | | 2 2 3 1 | 5 1 1 4 | 18 16 | (+) 2260 | 0.037310 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9807 Printed all single excitations greater than 0.196785 Printed all double excitations greater than 0.035715 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.2369 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.0633 % Double Excitation Contribution (+/-): 0.8357 % / 2.1010 % ||T1||/||T2|| : 5.7490 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 | 23 | | -0.310422 | | 1 3 | 2 1 | 24 | | 0.853077 | | 1 3 | 3 1 | 25 | | 0.311668 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 4 5 3 4 | 14 41 | (-) 1374 | 0.037520 | | 1 1 3 1 | 1 5 1 4 | 23 41 | (-) 1383 | 0.035731 | | 1 1 3 1 | 2 5 1 4 | 24 41 | (-) 1384 | 0.035451 | | 1 1 3 1 | 3 5 1 4 | 25 41 | (-) 1385 | 0.044509 | | 1 1 3 1 | 6 5 1 4 | 28 41 | (-) 1388 | 0.037319 | | 1 1 3 1 | 7 5 1 4 | 29 41 | (-) 1389 | 0.039824 | | 1 1 3 1 | 8 5 1 4 | 30 41 | (-) 1390 | 0.050754 | | 3 1 2 2 | 2 10 1 1 | 10 30 | (+) 2504 | 0.036960 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9665 Printed all single excitations greater than 0.197041 Printed all double excitations greater than 0.034274 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= 0.302700 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.215805 5.872340 2 0.293831 7.995548 3 0.302715 8.237305 Converged root to diff. -0.000015 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 3 -106.860811044152072 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.8723 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.6031 % Double Excitation Contribution (+/-): 0.9908 % / 2.4061 % ||T1||/||T2|| : 5.3328 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 | 23 | | 0.892795 | | 1 3 | 2 1 | 24 | | 0.349059 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 4 1 4 | 1 40 | (-) 1327 | 0.051219 | | 3 1 1 1 | 4 4 1 4 | 4 40 | (-) 1330 | 0.042858 | | 3 1 1 1 | 5 4 1 4 | 5 40 | (-) 1331 | 0.046477 | | 3 1 1 1 | 1 4 2 4 | 6 40 | (-) 1332 | 0.058428 | | 1 1 3 1 | 2 3 1 4 | 24 39 | (-) 1316 | 0.045435 | | 1 1 3 1 | 11 3 1 4 | 33 39 | (-) 1325 | 0.041212 | | 1 1 3 1 | 12 3 1 4 | 34 39 | (-) 1326 | 0.043662 | | 1 1 3 1 | 3 8 1 4 | 25 44 | (+) 1487 | 0.040365 | | 3 1 2 2 | 5 6 1 1 | 13 26 | (+) 2435 | 0.038240 | | 3 1 2 2 | 3 8 1 1 | 11 28 | (+) 2469 | 0.039950 | | 3 1 2 2 | 1 10 1 1 | 9 30 | (+) 2503 | 0.045578 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9703 Printed all single excitations greater than 0.196574 Printed all double excitations greater than 0.036861 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.9955 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8082 % Double Excitation Contribution (+/-): 1.0000 % / 2.1917 % ||T1||/||T2|| : 5.5073 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 4 | 16 | | 0.885670 | | 3 1 | 2 4 | 17 | | 0.396767 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 4 1 3 | 1 28 | (-) 919 | 0.039475 | | 3 1 1 1 | 2 4 1 3 | 2 28 | (-) 920 | 0.040514 | | 3 1 1 1 | 3 4 1 3 | 3 28 | (-) 921 | 0.049477 | | 3 1 1 1 | 1 4 2 3 | 6 28 | (-) 924 | 0.037601 | | 3 1 1 1 | 2 4 2 3 | 7 28 | (-) 925 | 0.039689 | | 3 1 1 1 | 3 4 2 3 | 8 28 | (+) 926 | -0.041541 | | 3 1 1 1 | 3 4 2 3 | 8 28 | (-) 926 | 0.049515 | | 1 1 3 1 | 4 3 1 3 | 26 27 | (-) 910 | 0.048846 | | 4 2 1 1 | 1 2 1 4 | 1 17 | (+) 2261 | 0.038151 | | 4 2 1 1 | 2 2 1 4 | 2 17 | (+) 2262 | 0.044169 | | 2 2 3 1 | 5 1 1 4 | 18 16 | (+) 2260 | 0.037341 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9807 Printed all single excitations greater than 0.196782 Printed all double excitations greater than 0.035731 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.2373 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.0633 % Double Excitation Contribution (+/-): 0.8357 % / 2.1010 % ||T1||/||T2|| : 5.7490 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 | 23 | | -0.310434 | | 1 3 | 2 1 | 24 | | 0.853074 | | 1 3 | 3 1 | 25 | | 0.311670 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 4 5 3 4 | 14 41 | (-) 1374 | 0.037520 | | 1 1 3 1 | 1 5 1 4 | 23 41 | (-) 1383 | 0.035731 | | 1 1 3 1 | 2 5 1 4 | 24 41 | (-) 1384 | 0.035451 | | 1 1 3 1 | 3 5 1 4 | 25 41 | (-) 1385 | 0.044508 | | 1 1 3 1 | 6 5 1 4 | 28 41 | (-) 1388 | 0.037319 | | 1 1 3 1 | 7 5 1 4 | 29 41 | (-) 1389 | 0.039824 | | 1 1 3 1 | 8 5 1 4 | 30 41 | (-) 1390 | 0.050754 | | 3 1 2 2 | 2 10 1 1 | 10 30 | (+) 2504 | 0.036960 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9665 Printed all single excitations greater than 0.197041 Printed all double excitations greater than 0.034274 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= 0.293831 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.215825 5.872906 2 0.293854 7.996185 Converged root to diff. -0.000023 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -106.869672012275672 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.8729 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.6159 % Double Excitation Contribution (+/-): 0.9865 % / 2.3976 % ||T1||/||T2|| : 5.3432 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 | 23 | | 0.892869 | | 1 3 | 2 1 | 24 | | 0.349059 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 4 1 4 | 1 40 | (-) 1327 | 0.051136 | | 3 1 1 1 | 4 4 1 4 | 4 40 | (-) 1330 | 0.042729 | | 3 1 1 1 | 5 4 1 4 | 5 40 | (-) 1331 | 0.046369 | | 3 1 1 1 | 1 4 2 4 | 6 40 | (-) 1332 | 0.058346 | | 1 1 3 1 | 2 3 1 4 | 24 39 | (-) 1316 | 0.045330 | | 1 1 3 1 | 11 3 1 4 | 33 39 | (-) 1325 | 0.041076 | | 1 1 3 1 | 12 3 1 4 | 34 39 | (-) 1326 | 0.043547 | | 1 1 3 1 | 3 8 1 4 | 25 44 | (+) 1487 | 0.040258 | | 3 1 2 2 | 5 6 1 1 | 13 26 | (+) 2435 | 0.038105 | | 3 1 2 2 | 3 8 1 1 | 11 28 | (+) 2469 | 0.039836 | | 3 1 2 2 | 1 10 1 1 | 9 30 | (+) 2503 | 0.045494 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9703 Printed all single excitations greater than 0.196587 Printed all double excitations greater than 0.036792 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.9962 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8225 % Double Excitation Contribution (+/-): 0.9949 % / 2.1826 % ||T1||/||T2|| : 5.5201 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 4 | 16 | | 0.885758 | | 3 1 | 2 4 | 17 | | 0.396753 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 4 1 3 | 1 28 | (-) 919 | 0.039318 | | 3 1 1 1 | 2 4 1 3 | 2 28 | (-) 920 | 0.040381 | | 3 1 1 1 | 3 4 1 3 | 3 28 | (-) 921 | 0.049376 | | 3 1 1 1 | 1 4 2 3 | 6 28 | (-) 924 | 0.037444 | | 3 1 1 1 | 2 4 2 3 | 7 28 | (-) 925 | 0.039561 | | 3 1 1 1 | 3 4 2 3 | 8 28 | (+) 926 | -0.041437 | | 3 1 1 1 | 3 4 2 3 | 8 28 | (-) 926 | 0.049418 | | 1 1 3 1 | 4 3 1 3 | 26 27 | (-) 910 | 0.048730 | | 4 2 1 1 | 1 2 1 4 | 1 17 | (+) 2261 | 0.038009 | | 4 2 1 1 | 2 2 1 4 | 2 17 | (+) 2262 | 0.044066 | | 2 2 3 1 | 5 1 1 4 | 18 16 | (+) 2260 | 0.037175 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9807 Printed all single excitations greater than 0.196797 Printed all double excitations greater than 0.035651 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.215825 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.216047 5.878943 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.216047 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.216049 5.878995 Converged root to diff. -0.000002 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 1 -106.947477323366442 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.8790 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.7513 % Double Excitation Contribution (+/-): 0.9381 % / 2.3105 % ||T1||/||T2|| : 5.4573 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 | 23 | | 0.893239 | | 1 3 | 2 1 | 24 | | 0.349935 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 4 1 4 | 1 40 | (-) 1327 | 0.050169 | | 3 1 1 1 | 4 4 1 4 | 4 40 | (-) 1330 | 0.041451 | | 3 1 1 1 | 5 4 1 4 | 5 40 | (-) 1331 | 0.045246 | | 3 1 1 1 | 1 4 2 4 | 6 40 | (-) 1332 | 0.057477 | | 1 1 3 1 | 2 3 1 4 | 24 39 | (-) 1316 | 0.044229 | | 1 1 3 1 | 11 3 1 4 | 33 39 | (-) 1325 | 0.039619 | | 1 1 3 1 | 12 3 1 4 | 34 39 | (-) 1326 | 0.042302 | | 1 1 3 1 | 3 8 1 4 | 25 44 | (+) 1487 | 0.039161 | | 3 1 2 2 | 5 6 1 1 | 13 26 | (+) 2435 | 0.036461 | | 3 1 2 2 | 3 8 1 1 | 11 28 | (+) 2469 | 0.038433 | | 3 1 2 2 | 1 10 1 1 | 9 30 | (+) 2503 | 0.044457 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9703 Printed all single excitations greater than 0.196725 Printed all double excitations greater than 0.036048 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 2218 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= 0.382386 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2808597017 7.6425812514 2 0.2824293747 7.6852942283 3 0.3818345755 10.3902473377 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -106.882666729008150 @@ 4 2 -106.881097055940202 @@ 4 3 -106.781691855216479 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.6426 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.0372 % Double Excitation Contribution : 8.9628 % ||T1||/||T2|| : 3.1870 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 | 14 | | 0.617311 | | 2 3 | 2 1 | 15 | | 0.254697 | | 3 2 | 1 1 | 9 | | 0.617311 | | 3 2 | 2 1 | 10 | | 0.254697 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 2 5 1 3 | 10 29 | 1670 | -0.063127 | | 3 1 2 1 | 3 5 1 3 | 11 29 | 1671 | -0.079365 | | 3 1 2 1 | 5 9 1 4 | 13 45 | 1961 | -0.069444 | | 2 1 3 1 | 3 5 1 3 | 16 29 | 1676 | -0.069444 | | 2 1 3 1 | 4 9 1 4 | 17 45 | 1965 | -0.063127 | | 2 1 3 1 | 5 9 1 4 | 18 45 | 1966 | -0.079365 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9603 Printed all single excitations greater than 0.190827 Printed all double excitations greater than 0.059876 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.6853 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.2626 % Double Excitation Contribution : 8.7374 % ||T1||/||T2|| : 3.2319 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 | 14 | | -0.618868 | | 2 3 | 2 1 | 15 | | -0.253411 | | 3 2 | 1 1 | 9 | | 0.618867 | | 3 2 | 2 1 | 10 | | 0.253411 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 9 1 4 | 2 45 | 1950 | 0.059492 | | 3 1 2 1 | 2 5 1 3 | 10 29 | 1670 | -0.062108 | | 3 1 2 1 | 3 5 1 3 | 11 29 | 1671 | -0.078863 | | 3 1 2 1 | 5 9 1 4 | 13 45 | 1961 | 0.069578 | | 2 1 3 1 | 5 4 1 3 | 18 28 | 1660 | -0.059492 | | 2 1 3 1 | 3 5 1 3 | 16 29 | 1676 | -0.069578 | | 2 1 3 1 | 4 9 1 4 | 17 45 | 1965 | 0.062108 | | 2 1 3 1 | 5 9 1 4 | 18 45 | 1966 | 0.078863 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9651 Printed all single excitations greater than 0.191063 Printed all double excitations greater than 0.059118 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.3902 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.1351 % Double Excitation Contribution : 8.8649 % ||T1||/||T2|| : 3.2063 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 | 14 | | -0.263338 | | 2 3 | 2 1 | 15 | | 0.615136 | | 3 2 | 1 1 | 9 | | -0.263326 | | 3 2 | 2 1 | 10 | | 0.615109 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 9 1 3 | 1 33 | 1733 | -0.061009 | | 4 1 1 1 | 2 9 1 3 | 2 33 | 1734 | -0.068662 | | 2 1 3 1 | 1 8 1 3 | 14 32 | 1728 | -0.064016 | | 2 1 3 1 | 2 8 1 3 | 15 32 | 1729 | -0.078247 | | 2 1 3 1 | 3 12 1 4 | 16 48 | 2018 | -0.061012 | | 2 1 3 1 | 4 12 1 4 | 17 48 | 2019 | -0.068665 | | 4 2 1 2 | 1 1 2 1 | 3 49 | 2023 | -0.064019 | | 4 2 1 2 | 2 1 2 1 | 4 49 | 2024 | -0.078250 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9658 Printed all single excitations greater than 0.190929 Printed all double excitations greater than 0.059548 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= 0.381835 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.280861 7.642618 2 0.282431 7.685329 3 0.381835 10.390272 Converged root to diff. -0.000001 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -106.781690959686230 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.6426 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.0372 % Double Excitation Contribution : 8.9628 % ||T1||/||T2|| : 3.1870 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 | 14 | | 0.617312 | | 2 3 | 2 1 | 15 | | 0.254696 | | 3 2 | 1 1 | 9 | | 0.617311 | | 3 2 | 2 1 | 10 | | 0.254696 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 2 5 1 3 | 10 29 | 1670 | -0.063127 | | 3 1 2 1 | 3 5 1 3 | 11 29 | 1671 | -0.079365 | | 3 1 2 1 | 5 9 1 4 | 13 45 | 1961 | -0.069444 | | 2 1 3 1 | 3 5 1 3 | 16 29 | 1676 | -0.069444 | | 2 1 3 1 | 4 9 1 4 | 17 45 | 1965 | -0.063127 | | 2 1 3 1 | 5 9 1 4 | 18 45 | 1966 | -0.079365 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9603 Printed all single excitations greater than 0.190827 Printed all double excitations greater than 0.059876 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.6853 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.2626 % Double Excitation Contribution : 8.7374 % ||T1||/||T2|| : 3.2319 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 | 14 | | -0.618868 | | 2 3 | 2 1 | 15 | | -0.253411 | | 3 2 | 1 1 | 9 | | 0.618867 | | 3 2 | 2 1 | 10 | | 0.253411 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 9 1 4 | 2 45 | 1950 | 0.059492 | | 3 1 2 1 | 2 5 1 3 | 10 29 | 1670 | -0.062108 | | 3 1 2 1 | 3 5 1 3 | 11 29 | 1671 | -0.078863 | | 3 1 2 1 | 5 9 1 4 | 13 45 | 1961 | 0.069578 | | 2 1 3 1 | 5 4 1 3 | 18 28 | 1660 | -0.059492 | | 2 1 3 1 | 3 5 1 3 | 16 29 | 1676 | -0.069578 | | 2 1 3 1 | 4 9 1 4 | 17 45 | 1965 | 0.062108 | | 2 1 3 1 | 5 9 1 4 | 18 45 | 1966 | 0.078863 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9651 Printed all single excitations greater than 0.191063 Printed all double excitations greater than 0.059118 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.3903 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.1351 % Double Excitation Contribution : 8.8649 % ||T1||/||T2|| : 3.2063 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 | 14 | | -0.263337 | | 2 3 | 2 1 | 15 | | 0.615136 | | 3 2 | 1 1 | 9 | | -0.263326 | | 3 2 | 2 1 | 10 | | 0.615109 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 9 1 3 | 1 33 | 1733 | -0.061009 | | 4 1 1 1 | 2 9 1 3 | 2 33 | 1734 | -0.068662 | | 2 1 3 1 | 1 8 1 3 | 14 32 | 1728 | -0.064016 | | 2 1 3 1 | 2 8 1 3 | 15 32 | 1729 | -0.078247 | | 2 1 3 1 | 3 12 1 4 | 16 48 | 2018 | -0.061012 | | 2 1 3 1 | 4 12 1 4 | 17 48 | 2019 | -0.068665 | | 4 2 1 2 | 1 1 2 1 | 3 49 | 2023 | -0.064019 | | 4 2 1 2 | 2 1 2 1 | 4 49 | 2024 | -0.078250 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9658 Printed all single excitations greater than 0.190929 Printed all double excitations greater than 0.059548 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= 0.282431 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.281066 7.648199 2 0.282613 7.690289 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= 0.282613 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.281066 7.648191 2 0.282613 7.690281 Converged root to diff. 0.000000 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -106.880913793603312 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.6482 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.3678 % Double Excitation Contribution : 8.6322 % ||T1||/||T2|| : 3.2534 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 | 14 | | 0.618532 | | 2 3 | 2 1 | 15 | | 0.254917 | | 3 2 | 1 1 | 9 | | 0.618532 | | 3 2 | 2 1 | 10 | | 0.254917 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 2 5 1 3 | 10 29 | 1670 | -0.061479 | | 3 1 2 1 | 3 5 1 3 | 11 29 | 1671 | -0.078105 | | 3 1 2 1 | 5 9 1 4 | 13 45 | 1961 | -0.068050 | | 2 1 3 1 | 3 5 1 3 | 16 29 | 1676 | -0.068050 | | 2 1 3 1 | 4 9 1 4 | 17 45 | 1965 | -0.061479 | | 2 1 3 1 | 5 9 1 4 | 18 45 | 1966 | -0.078105 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9613 Printed all single excitations greater than 0.191173 Printed all double excitations greater than 0.058761 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.6903 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.6045 % Double Excitation Contribution : 8.3955 % ||T1||/||T2|| : 3.3032 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 | 14 | | -0.620071 | | 2 3 | 2 1 | 15 | | -0.253732 | | 3 2 | 1 1 | 9 | | 0.620071 | | 3 2 | 2 1 | 10 | | 0.253732 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 2 5 1 3 | 10 29 | 1670 | -0.060377 | | 3 1 2 1 | 3 5 1 3 | 11 29 | 1671 | -0.077581 | | 3 1 2 1 | 5 9 1 4 | 13 45 | 1961 | 0.068157 | | 2 1 3 1 | 3 5 1 3 | 16 29 | 1676 | -0.068157 | | 2 1 3 1 | 4 9 1 4 | 17 45 | 1965 | 0.060377 | | 2 1 3 1 | 5 9 1 4 | 18 45 | 1966 | 0.077581 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9625 Printed all single excitations greater than 0.191420 Printed all double excitations greater than 0.057950 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.281066 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.281067 7.648220 Converged root to diff. -0.000001 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -106.882459496775667 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.6482 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.3717 % Double Excitation Contribution : 8.6283 % ||T1||/||T2|| : 3.2542 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 | 14 | | 0.618537 | | 2 3 | 2 1 | 15 | | 0.254938 | | 3 2 | 1 1 | 9 | | 0.618537 | | 3 2 | 2 1 | 10 | | 0.254938 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 2 5 1 3 | 10 29 | 1670 | -0.061457 | | 3 1 2 1 | 3 5 1 3 | 11 29 | 1671 | -0.078090 | | 3 1 2 1 | 5 9 1 4 | 13 45 | 1961 | -0.068034 | | 2 1 3 1 | 3 5 1 3 | 16 29 | 1676 | -0.068034 | | 2 1 3 1 | 4 9 1 4 | 17 45 | 1965 | -0.061457 | | 2 1 3 1 | 5 9 1 4 | 18 45 | 1966 | -0.078090 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9613 Printed all single excitations greater than 0.191177 Printed all double excitations greater than 0.058748 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 4418 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= 0.380714 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2786174623 7.5815668145 2 0.2820712699 7.6755497003 3 0.3806345843 10.3575939176 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -106.884908968372599 @@ 4 2 -106.881455160767473 @@ 4 3 -106.782891846361267 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.5816 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.1410 % Double Excitation Contribution (+/-): 0.6548 % / 2.2042 % ||T1||/||T2|| : 5.8290 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 | 14 | | 0.631218 | | 2 3 | 2 1 | 15 | | 0.272167 | | 3 2 | 1 1 | 9 | | 0.631218 | | 3 2 | 2 1 | 10 | | 0.272167 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 3 5 1 3 | 11 29 | (-) 1671 | 0.040094 | | 3 1 2 1 | 5 9 1 4 | 13 45 | (-) 1961 | 0.034682 | | 2 1 3 1 | 3 5 1 3 | 16 29 | (-) 1676 | 0.034682 | | 2 1 3 1 | 5 9 1 4 | 18 45 | (-) 1966 | 0.040094 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9750 Printed all single excitations greater than 0.197120 Printed all double excitations greater than 0.033817 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.6755 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.0186 % Double Excitation Contribution (+/-): 0.6877 % / 2.2938 % ||T1||/||T2|| : 5.7045 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 | 14 | | 0.637450 | | 2 3 | 2 1 | 15 | | 0.262209 | | 3 2 | 1 1 | 9 | | -0.637450 | | 3 2 | 2 1 | 10 | | -0.262209 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 3 5 1 3 | 11 29 | (-) 1671 | -0.040984 | | 3 1 2 1 | 5 9 1 4 | 13 45 | (-) 1961 | 0.035170 | | 2 1 3 1 | 3 5 1 3 | 16 29 | (-) 1676 | -0.035170 | | 2 1 3 1 | 5 9 1 4 | 18 45 | (-) 1966 | 0.040984 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9778 Printed all single excitations greater than 0.196996 Printed all double excitations greater than 0.034534 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.3576 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8207 % Double Excitation Contribution (+/-): 0.8985 % / 2.2809 % ||T1||/||T2|| : 5.5184 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 | 14 | | -0.282350 | | 2 3 | 2 1 | 15 | | 0.627264 | | 3 2 | 1 1 | 9 | | -0.282351 | | 3 2 | 2 1 | 10 | | 0.627267 | +-----------------------------------------------------------------------------+ | 2 1 3 1 | 2 5 1 3 | 15 29 | (+) 1675 | 0.037549 | | 2 1 3 1 | 2 8 1 3 | 15 32 | (-) 1729 | 0.039209 | | 2 1 3 1 | 2 12 1 4 | 15 48 | (+) 2017 | -0.037549 | | 4 2 1 2 | 2 1 2 1 | 4 49 | (-) 2024 | 0.039209 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9758 Printed all single excitations greater than 0.196795 Printed all double excitations greater than 0.035661 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= 0.380635 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.278617 7.581549 2 0.282071 7.675532 3 0.380634 10.357576 Converged root to diff. 0.000001 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -106.782892519073613 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.5815 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.1410 % Double Excitation Contribution (+/-): 0.6548 % / 2.2042 % ||T1||/||T2|| : 5.8290 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 | 14 | | 0.631218 | | 2 3 | 2 1 | 15 | | 0.272166 | | 3 2 | 1 1 | 9 | | 0.631218 | | 3 2 | 2 1 | 10 | | 0.272166 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 3 5 1 3 | 11 29 | (-) 1671 | 0.040094 | | 3 1 2 1 | 5 9 1 4 | 13 45 | (-) 1961 | 0.034682 | | 2 1 3 1 | 3 5 1 3 | 16 29 | (-) 1676 | 0.034682 | | 2 1 3 1 | 5 9 1 4 | 18 45 | (-) 1966 | 0.040094 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9750 Printed all single excitations greater than 0.197120 Printed all double excitations greater than 0.033817 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.6755 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.0186 % Double Excitation Contribution (+/-): 0.6877 % / 2.2938 % ||T1||/||T2|| : 5.7045 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 | 14 | | 0.637450 | | 2 3 | 2 1 | 15 | | 0.262209 | | 3 2 | 1 1 | 9 | | -0.637450 | | 3 2 | 2 1 | 10 | | -0.262209 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 3 5 1 3 | 11 29 | (-) 1671 | -0.040984 | | 3 1 2 1 | 5 9 1 4 | 13 45 | (-) 1961 | 0.035170 | | 2 1 3 1 | 3 5 1 3 | 16 29 | (-) 1676 | -0.035170 | | 2 1 3 1 | 5 9 1 4 | 18 45 | (-) 1966 | 0.040984 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9778 Printed all single excitations greater than 0.196996 Printed all double excitations greater than 0.034534 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.3576 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8207 % Double Excitation Contribution (+/-): 0.8985 % / 2.2809 % ||T1||/||T2|| : 5.5184 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 | 14 | | -0.282349 | | 2 3 | 2 1 | 15 | | 0.627265 | | 3 2 | 1 1 | 9 | | -0.282350 | | 3 2 | 2 1 | 10 | | 0.627268 | +-----------------------------------------------------------------------------+ | 2 1 3 1 | 2 5 1 3 | 15 29 | (+) 1675 | 0.037549 | | 2 1 3 1 | 2 8 1 3 | 15 32 | (-) 1729 | 0.039209 | | 2 1 3 1 | 2 12 1 4 | 15 48 | (+) 2017 | -0.037549 | | 4 2 1 2 | 2 1 2 1 | 4 49 | (-) 2024 | 0.039209 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9758 Printed all single excitations greater than 0.196795 Printed all double excitations greater than 0.035661 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= 0.282071 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.278748 7.585127 2 0.282252 7.680466 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= 0.282252 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.278750 7.585164 2 0.282253 7.680503 Converged root to diff. -0.000001 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -106.881273137952007 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.5852 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.2656 % Double Excitation Contribution (+/-): 0.6243 % / 2.1102 % ||T1||/||T2|| : 5.9641 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 | 14 | | 0.631624 | | 2 3 | 2 1 | 15 | | 0.272283 | | 3 2 | 1 1 | 9 | | 0.631624 | | 3 2 | 2 1 | 10 | | 0.272283 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 3 5 1 3 | 11 29 | (-) 1671 | 0.039403 | | 3 1 2 1 | 5 9 1 4 | 13 45 | (-) 1961 | 0.033924 | | 2 1 3 1 | 3 5 1 3 | 16 29 | (-) 1676 | 0.033924 | | 2 1 3 1 | 5 9 1 4 | 18 45 | (-) 1966 | 0.039403 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9755 Printed all single excitations greater than 0.197247 Printed all double excitations greater than 0.033072 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.6805 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.1448 % Double Excitation Contribution (+/-): 0.6552 % / 2.2000 % ||T1||/||T2|| : 5.8330 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 | 14 | | 0.637955 | | 2 3 | 2 1 | 15 | | 0.262138 | | 3 2 | 1 1 | 9 | | -0.637955 | | 3 2 | 2 1 | 10 | | -0.262138 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 3 5 1 3 | 11 29 | (-) 1671 | -0.040286 | | 3 1 2 1 | 5 9 1 4 | 13 45 | (-) 1961 | 0.034416 | | 2 1 3 1 | 3 5 1 3 | 16 29 | (-) 1676 | -0.034416 | | 2 1 3 1 | 5 9 1 4 | 18 45 | (-) 1966 | 0.040286 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9783 Printed all single excitations greater than 0.197124 Printed all double excitations greater than 0.033795 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.278750 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.278749 7.585153 Converged root to diff. 0.000000 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -106.884777193175097 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.5852 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.2690 % Double Excitation Contribution (+/-): 0.6234 % / 2.1076 % ||T1||/||T2|| : 5.9680 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 | 14 | | 0.631637 | | 2 3 | 2 1 | 15 | | 0.272288 | | 3 2 | 1 1 | 9 | | 0.631637 | | 3 2 | 2 1 | 10 | | 0.272288 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 3 5 1 3 | 11 29 | (-) 1671 | 0.039377 | | 3 1 2 1 | 5 9 1 4 | 13 45 | (-) 1961 | 0.033903 | | 2 1 3 1 | 3 5 1 3 | 16 29 | (-) 1676 | 0.033903 | | 2 1 3 1 | 5 9 1 4 | 18 45 | (-) 1966 | 0.039377 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9755 Printed all single excitations greater than 0.197250 Printed all double excitations greater than 0.033051 ******************************************************************************* ******************************************************************************* * * * * * SUMMARY OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* Total SCF energy: -106.9453182403 Total MP2 energy: -107.1601155223 Total CC2 energy: -107.1646336555 +=============================================================================+ | sym. | Exci. | CC2 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.1936738 | 5.27013 | 42506.494 | 91.82 | | ^1A1 | 2 | 0.2516511 | 6.84778 | 55231.034 | 92.75 | | ^1A1 | 3 | 0.2582592 | 7.02759 | 56681.332 | 91.11 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.1925240 | 5.23884 | 42254.128 | 96.73 | | ^3A1 | 2 | 0.2462992 | 6.70214 | 54056.420 | 97.52 | | ^3A1 | 3 | 0.2503553 | 6.81251 | 54946.632 | 97.35 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.1844927 | 5.02030 | 40491.476 | 91.65 | | ^1B1 | 2 | 0.2619879 | 7.12905 | 57499.688 | 92.12 | | ^1B1 | 3 | 0.2756379 | 7.50049 | 60495.527 | 92.50 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.1841341 | 5.01054 | 40412.762 | 96.99 | | ^3B1 | 2 | 0.2609008 | 7.09947 | 57261.117 | 97.03 | | ^3B1 | 3 | 0.2719726 | 7.40075 | 59691.077 | 97.28 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.1844927 | 5.02030 | 40491.476 | 91.65 | | ^1B2 | 2 | 0.2619879 | 7.12905 | 57499.688 | 92.12 | | ^1B2 | 3 | 0.2756379 | 7.50049 | 60495.527 | 92.50 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.1841341 | 5.01054 | 40412.762 | 96.99 | | ^3B2 | 2 | 0.2609008 | 7.09947 | 57261.117 | 97.03 | | ^3B2 | 3 | 0.2719726 | 7.40075 | 59691.077 | 97.28 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.2516520 | 6.84780 | 55231.224 | 91.93 | | ^1A2 | 2 | 0.2532386 | 6.89097 | 55579.449 | 92.31 | | ^1A2 | 3 | 0.3506565 | 9.54185 | 76960.207 | 92.01 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.2503555 | 6.81252 | 54946.682 | 97.35 | | ^3A2 | 2 | 0.2526903 | 6.87605 | 55459.102 | 97.19 | | ^3A2 | 3 | 0.3496767 | 9.51519 | 76745.163 | 97.12 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -106.9709598178 2 ^1A1 -106.9129825440 3 ^1A1 -106.9063745031 1 ^3A1 -106.9721096791 2 ^3A1 -106.9183344805 3 ^3A1 -106.9142783766 1 ^1B1 -106.9801409124 2 ^1B1 -106.9026457988 3 ^1B1 -106.8889957524 1 ^3B1 -106.9804995628 2 ^3B1 -106.9037328087 3 ^3B1 -106.8926610942 1 ^1B2 -106.9801409124 2 ^1B2 -106.9026457988 3 ^1B2 -106.8889957524 1 ^3B2 -106.9804995628 2 ^3B2 -106.9037328087 3 ^3B2 -106.8926610942 1 ^1A2 -106.9129816785 2 ^1A2 -106.9113950493 3 ^1A2 -106.8139771469 1 ^3A2 -106.9142781491 2 ^3A2 -106.9119433916 3 ^3A2 -106.8149569603 Total SCF energy: -106.9453182403 Total RSTAR energy: -107.1646336555 Total CCSD energy: -107.1597025446 +=============================================================================+ | sym. | Exci. | CCSD Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.2344537 | 6.37981 | 51456.628 | 95.43 | | ^1A1 | 2 | 0.2807117 | 7.63855 | 61609.086 | 95.37 | | ^1A1 | 3 | 0.3001299 | 8.16695 | 65870.897 | 95.14 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.2313777 | 6.29611 | 50781.533 | 98.39 | | ^3A1 | 2 | 0.2714123 | 7.38550 | 59568.113 | 98.64 | | ^3A1 | 3 | 0.2773512 | 7.54711 | 60871.544 | 98.55 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.2191573 | 5.96357 | 48099.471 | 95.12 | | ^1B1 | 2 | 0.2968391 | 8.07740 | 65148.648 | 95.42 | | ^1B1 | 3 | 0.3057352 | 8.31948 | 67101.127 | 95.40 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.2167476 | 5.89800 | 47570.590 | 98.41 | | ^3B1 | 2 | 0.2942864 | 8.00794 | 64588.406 | 98.48 | | ^3B1 | 3 | 0.3008829 | 8.18744 | 66036.153 | 98.51 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.2191573 | 5.96357 | 48099.471 | 95.12 | | ^1B2 | 2 | 0.2968391 | 8.07740 | 65148.648 | 95.42 | | ^1B2 | 3 | 0.3057352 | 8.31948 | 67101.127 | 95.40 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.2167476 | 5.89800 | 47570.590 | 98.41 | | ^3B2 | 2 | 0.2942864 | 8.00794 | 64588.406 | 98.48 | | ^3B2 | 3 | 0.3008829 | 8.18744 | 66036.153 | 98.51 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.2807116 | 7.63855 | 61609.081 | 95.04 | | ^1A2 | 2 | 0.2820496 | 7.67496 | 61902.721 | 95.32 | | ^1A2 | 3 | 0.3823860 | 10.40525 | 83924.019 | 95.16 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.2773461 | 7.54697 | 60870.442 | 98.55 | | ^3A2 | 2 | 0.2814698 | 7.65918 | 61775.472 | 98.46 | | ^3A2 | 3 | 0.3807144 | 10.35977 | 83557.162 | 98.44 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -106.9252488921 2 ^1A1 -106.8789908912 3 ^1A1 -106.8595726514 1 ^3A1 -106.9283248540 2 ^3A1 -106.8882902480 3 ^3A1 -106.8823513800 1 ^1B1 -106.9405452256 2 ^1B1 -106.8628634606 3 ^1B1 -106.8539673092 1 ^3B1 -106.9429549846 2 ^3B1 -106.8654161107 3 ^3B1 -106.8588196891 1 ^1B2 -106.9405452256 2 ^1B2 -106.8628634606 3 ^1B2 -106.8539673092 1 ^3B2 -106.9429549846 2 ^3B2 -106.8654161107 3 ^3B2 -106.8588196891 1 ^1A2 -106.8789909121 2 ^1A2 -106.8776529938 3 ^1A2 -106.7773165744 1 ^3A2 -106.8823563997 2 ^3A2 -106.8782327813 3 ^3A2 -106.7789880968 Total SCF energy: -106.9453182403 Total RSTAR energy: -107.1597025446 Total CC3 energy: -107.1635264307 +=============================================================================+ | sym. | Exci. | CC3 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.2307061 | 6.27783 | 50634.135 | 90.75 | | ^1A1 | 2 | 0.2810653 | 7.64818 | 61686.697 | 92.11 | | ^1A1 | 3 | 0.2959048 | 8.05198 | 64943.605 | 89.92 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.2286338 | 6.22144 | 50179.324 | 96.29 | | ^3A1 | 2 | 0.2736840 | 7.44732 | 60066.693 | 97.44 | | ^3A1 | 3 | 0.2787600 | 7.58544 | 61180.740 | 97.27 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.2175188 | 5.91899 | 47739.867 | 90.92 | | ^1B1 | 2 | 0.2955747 | 8.04300 | 64871.152 | 91.28 | | ^1B1 | 3 | 0.3070030 | 8.35398 | 67379.369 | 91.64 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.2160491 | 5.87900 | 47417.298 | 96.75 | | ^3B1 | 2 | 0.2938544 | 7.99619 | 64493.590 | 96.82 | | ^3B1 | 3 | 0.3027154 | 8.23730 | 66438.347 | 97.06 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.2175188 | 5.91899 | 47739.867 | 90.92 | | ^1B2 | 2 | 0.2955747 | 8.04300 | 64871.152 | 91.28 | | ^1B2 | 3 | 0.3070030 | 8.35398 | 67379.369 | 91.64 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.2160491 | 5.87900 | 47417.298 | 96.75 | | ^3B2 | 2 | 0.2938544 | 7.99619 | 64493.590 | 96.82 | | ^3B2 | 3 | 0.3027154 | 8.23730 | 66438.347 | 97.06 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.2810669 | 7.64822 | 61687.061 | 91.37 | | ^1A2 | 2 | 0.2826126 | 7.69028 | 62026.304 | 91.60 | | ^1A2 | 3 | 0.3818355 | 10.39027 | 83803.198 | 91.14 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.2787492 | 7.58515 | 61178.386 | 97.27 | | ^3A2 | 2 | 0.2822533 | 7.68050 | 61947.437 | 97.14 | | ^3A2 | 3 | 0.3806339 | 10.35758 | 83539.487 | 96.82 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -106.9328203352 2 ^1A1 -106.8824611552 3 ^1A1 -106.8676215905 1 ^3A1 -106.9348926075 2 ^3A1 -106.8898424370 3 ^3A1 -106.8847664644 1 ^1B1 -106.9460075889 2 ^1B1 -106.8679517125 3 ^1B1 -106.8565234324 1 ^3B1 -106.9474773234 2 ^3B1 -106.8696720123 3 ^3B1 -106.8608110442 1 ^1B2 -106.9460075889 2 ^1B2 -106.8679517125 3 ^1B2 -106.8565234324 1 ^3B2 -106.9474773234 2 ^3B2 -106.8696720123 3 ^3B2 -106.8608110442 1 ^1A2 -106.8824594968 2 ^1A2 -106.8809137936 3 ^1A2 -106.7816909597 1 ^3A2 -106.8847771932 2 ^3A2 -106.8812731380 3 ^3A2 -106.7828925191 1 a.u. = 27.21138 eV. 1 a.u. = 219474.62934 cm-1. ******************************************************************************* ******************************************************************************* * * * * * END OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* CPU and wall time for CC : 997.229 138.583 Date and time (Linux) : Wed Oct 9 16:44:30 2019 Host name : nazare072.cluster .-------------------------------------. | End of Coupled Cluster Section (CC) | `-------------------------------------' Total CPU time used in DALTON: 16 minutes 37 seconds Total wall time used in DALTON: 2 minutes 19 seconds Date and time (Linux) : Wed Oct 9 16:44:30 2019 Host name : nazare072.cluster