************************************************************************ *************** 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 16:45:00 2019 Host name : nazare079.cluster * Work memory size : 6400000000 = 47.684 gigabytes. * Directories for basis set searches: 1) /home/CEISAM/jacquemin-d/TITOU/LIF/DZ-FC 2) /home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis Compilation information ----------------------- Who compiled | blondel-a Host | jaws.cluster System | Linux-3.10.0-862.9.1.el7.x86_64 CMake generator | Unix Makefiles Processor | x86_64 64-bit integers | ON MPI | OFF Fortran compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/ifort Fortran compiler version | ifort (IFORT) 18.0.3 20180410 C compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/icc C compiler version | icc (ICC) 18.0.3 20180410 C++ compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/icpc C++ compiler version | icpc (ICC) 18.0.3 20180410 Static linking | ON Last Git revision | 9303ffee678b31bc7478a34c517e03bc6fdd0083 Git branch | master Configuration time | 2018-07-26 15:11:23.544354 Content of the .dal input file ---------------------------------- **DALTON INPUT .RUN WAVE FUNCTIONS **INTEGRALS .DIPLEN .DEROVL .DERHAM **WAVE FUNCTIONS .CC *CC INP .CC2 .CCSD .CC3 .FREEZE 2 0 *CCEXCI .NCCEXCI 3 3 3 3 3 3 3 3 **END OF DALTON INPUT Content of the .mol file ---------------------------- BASIS cc-pVDZ CO/Scan Dalton Run w/o symmetry AtomTypes=2 Charge=0 Cartesian Charge=3.0 Atoms=1 Li 0.0000000 0.0000000000 0.000 Charge=9.0 Atoms=1 F 0.00000000 0.0000000000 2.200 ******************************************************************* *********** 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 0.59333316 Isotope 1 3 : 0.00000000 0.00000000 -1.60666684 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 -1.6066668363 F : 4 x 0.0000000000 5 y 0.0000000000 6 z 0.5933331637 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 : 1.164190 0.000000 Max interatomic separation is 1.1642 Angstrom ( 2.2000 Bohr) between atoms 2 and 1, "F " and "Li ". Min YX interatomic separation is 1.1642 Angstrom ( 2.2000 Bohr) Bond distances (Angstrom): -------------------------- atom 1 atom 2 distance ------ ------ -------- bond distance: F Li 1.164190 Principal moments of inertia (u*A**2) and principal axes -------------------------------------------------------- IA 0.000000 0.000000 0.000000 1.000000 IB 6.944495 0.000000 1.000000 0.000000 IC 6.944495 1.000000 0.000000 0.000000 Rotational constants -------------------- @ The molecule is linear. B = 72774.05 MHz ( 2.427481 cm-1) @ Nuclear repulsion energy : 12.272727272727 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 0.51999796 1.32170291 4.40872634 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: 0.03 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 -26.383339 -2.600237 -1.544705 -0.675760 -0.180168 -0.104991 Huckel EWMO eigenvalues for symmetry : 2 -0.740306 -0.119694 Huckel EWMO eigenvalues for symmetry : 3 -0.740306 -0.119694 ********************************************************************** *SIRIUS* a direct, restricted step, second order MCSCF program * ********************************************************************** Date and time (Linux) : Wed Oct 9 16:45:00 2019 Host name : nazare079.cluster Title lines from ".mol" input file: CO/Scan Dalton Run w/o symmetry Print level on unit LUPRI = 2 is 0 Print level on unit LUW4 = 2 is 5 @ (Integral direct) CC calculation. @ This is a combination run starting with @ a restricted, closed shell Hartree-Fock calculation Initial molecular orbitals are obtained according to ".MOSTART EWMO " input option Wave function specification ============================ For the specification of the Coupled Cluster: see later. @ Wave function type --- CC --- @ Number of closed shell electrons 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 -Implicit frozen core calculation -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 -106.716247247 1.50D+00 -1.07D+02 4 1 1 0 Virial theorem: -V/T = 1.968725 @ MULPOP Li 0.64; F -0.64; 1 Level shift: doubly occupied orbital energies shifted by -2.00D-01 ----------------------------------------------------------------------------- @ 2 -106.794239300 6.40D-01 -7.80D-02 4 1 1 0 Virial theorem: -V/T = 1.999322 @ MULPOP Li 0.54; F -0.54; 2 Level shift: doubly occupied orbital energies shifted by -1.00D-01 ----------------------------------------------------------------------------- @ 3 -106.811482325 1.01D-01 -1.72D-02 4 1 1 0 Virial theorem: -V/T = 1.989080 @ MULPOP Li 0.62; F -0.62; 3 Level shift: doubly occupied orbital energies shifted by -2.50D-02 ----------------------------------------------------------------------------- @ 4 -106.813185102 2.85D-02 -1.70D-03 4 1 1 0 Virial theorem: -V/T = 1.989952 @ MULPOP Li 0.63; F -0.63; 4 Level shift: doubly occupied orbital energies shifted by -1.25D-02 ----------------------------------------------------------------------------- @ 5 -106.813374923 5.46D-03 -1.90D-04 4 1 1 0 Virial theorem: -V/T = 1.989885 @ MULPOP Li 0.63; F -0.63; ----------------------------------------------------------------------------- @ 6 -106.813382398 1.02D-03 -7.47D-06 4 1 1 0 Virial theorem: -V/T = 1.989876 @ MULPOP Li 0.63; F -0.63; ----------------------------------------------------------------------------- @ 7 -106.813382551 2.20D-04 -1.53D-07 4 1 1 0 Virial theorem: -V/T = 1.989890 @ MULPOP Li 0.63; F -0.63; ----------------------------------------------------------------------------- @ 8 -106.813382556 2.69D-05 -5.01D-09 4 1 1 0 Virial theorem: -V/T = 1.989887 @ MULPOP Li 0.63; F -0.63; ----------------------------------------------------------------------------- @ 9 -106.813382556 3.12D-06 -1.36D-10 4 1 1 0 Virial theorem: -V/T = 1.989888 @ MULPOP Li 0.63; F -0.63; ----------------------------------------------------------------------------- @ 10 -106.813382556 7.48D-07 -1.59D-12 4 1 1 0 @ *** DIIS converged in 10 iterations ! @ Converged SCF energy, gradient: -106.813382556255 7.48D-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 -26.12515726 -2.43192019 -1.41508951 -0.52220626 0.00804166 0.08347810 0.15623626 0.32047555 0.37629721 0.51621411 0.78219535 1.84870200 2.43739726 4.08696193 4.10862219 8.36095615 2 B1 -0.52419740 0.05360730 0.22357258 0.45143950 1.84426618 4.07417822 3 B2 -0.52419740 0.05360730 0.22357258 0.45143950 1.84426618 4.07417822 4 A2 0.37629721 4.10862219 E(LUMO) : 0.00804166 au (symmetry 1) - E(HOMO) : -0.52220626 au (symmetry 1) ------------------------------------------ gap : 0.53024792 au --- Writing SIRIFC interface file CPU and wall time for SCF : 0.028 0.007 .-----------------------------------. | --- Final results from SIRIUS --- | `-----------------------------------' @ Spin multiplicity: 1 @ Spatial symmetry: 1 ( irrep A1 in C2v ) @ Total charge of molecule: 0 @ Final HF energy: -106.813382556255 @ Nuclear repulsion: 12.272727272727 @ Electronic energy: -119.086109828982 @ Final gradient norm: 0.000000747834 Date and time (Linux) : Wed Oct 9 16:45:00 2019 Host name : nazare079.cluster INFO: Sorry, plot of MOs with Molden is only implemented for spherical GTOs File label for MO orbitals: 9Oct19 FOCKDIIS (Only coefficients > 0.0100 are printed.) Molecular orbitals for symmetry species 1 (A1 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 Li :s 0.0007 0.9777 0.2597 -0.3279 0.1404 0.1905 0.2843 2 Li :s 0.0016 0.0089 0.0502 -0.2024 0.0608 0.2534 0.9765 3 Li :s -0.0002 -0.0028 0.0044 -0.0652 -0.9216 -0.5629 -1.5048 4 Li :pz 0.0008 -0.0030 -0.0450 0.0519 0.1156 0.4405 -0.7544 5 Li :pz -0.0002 0.0015 0.0098 -0.0539 0.4855 -1.0616 0.3530 6 Li :dxx -0.0003 -0.0023 -0.0162 0.0637 0.0168 -0.0833 0.1282 7 Li :dyy -0.0003 -0.0023 -0.0162 0.0637 0.0168 -0.0833 0.1282 8 Li :dzz -0.0000 -0.0019 -0.0250 0.0375 -0.0073 0.0363 0.2235 9 F :s 1.0007 -0.0027 0.0102 -0.0032 -0.0051 0.0123 -0.0148 10 F :s 0.0047 0.1066 -0.9397 -0.0557 0.0170 0.1125 -0.0214 11 F :s -0.0027 -0.0181 -0.0390 0.0365 0.0610 -0.1304 0.1588 12 F :pz -0.0005 -0.0651 0.0556 -0.9801 0.0166 0.0690 0.0524 13 F :pz 0.0005 0.0183 0.0201 -0.0636 -0.0217 0.0544 -0.1315 Orbital 8 9 10 11 12 13 14 1 Li :s 0.3618 0.0000 0.4802 -1.4812 0.7534 0.9990 0.1520 2 Li :s 0.8197 0.0000 1.1143 -5.1259 1.3155 2.0934 0.0918 3 Li :s -0.7324 -0.0000 -0.5447 -0.1281 -0.1623 -0.3532 0.0419 4 Li :pz 0.7846 -0.0000 1.3819 -0.4599 -0.1668 1.0834 0.0054 5 Li :pz -0.4580 0.0000 -0.4555 0.2056 -0.0504 -0.3284 -0.0137 6 Li :dxx 0.2563 -0.4997 -0.2824 1.3033 -0.1824 -0.3792 -0.0303 7 Li :dyy 0.2563 0.4997 -0.2824 1.3033 -0.1824 -0.3792 -0.0303 8 Li :dzz -0.3226 -0.0000 0.6749 1.2268 -0.5218 -0.0112 -0.0577 9 F :s -0.0036 -0.0000 0.0699 -0.0269 -0.0121 0.7572 0.0261 10 F :s -0.1675 -0.0000 -0.1099 0.0143 -0.0490 3.0681 0.1374 11 F :s -0.0985 0.0000 -1.3794 0.6567 0.1655 -4.9502 -0.1153 12 F :pz 0.1644 0.0000 -0.1128 -0.0712 -1.3828 -0.0348 -0.0961 13 F :pz 0.1207 0.0000 -0.0360 -0.4348 2.0596 0.2401 0.1598 14 F :dxx 0.0023 -0.0047 0.0251 -0.0088 -0.0162 0.1454 0.2826 15 F :dyy 0.0023 0.0047 0.0251 -0.0088 -0.0162 0.1454 0.2826 16 F :dzz -0.0040 0.0000 0.0223 0.0010 0.0163 0.1603 -0.5871 Molecular orbitals for symmetry species 2 (B1 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 1 Li :px -0.1611 0.1125 -1.2246 0.6723 -0.5724 0.1160 2 Li :px 0.0320 -1.0601 0.7163 -0.2397 0.1709 -0.0579 3 Li :dxz -0.0467 0.0976 0.3292 1.1310 -0.4781 0.0429 4 F :px -0.8970 0.0962 0.2003 -0.2995 -1.4117 0.0654 5 F :px -0.0439 -0.0162 0.0569 -0.4339 2.0968 -0.1130 6 F :dxz 0.0151 -0.0008 0.0040 0.0027 0.0194 1.0018 Molecular orbitals for symmetry species 3 (B2 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 1 Li :py -0.1611 0.1125 -1.2246 0.6723 -0.5724 0.1160 2 Li :py 0.0320 -1.0601 0.7163 -0.2397 0.1709 -0.0579 3 Li :dyz -0.0467 0.0976 0.3292 1.1310 -0.4781 0.0429 4 F :py -0.8970 0.0962 0.2003 -0.2995 -1.4117 0.0654 5 F :py -0.0439 -0.0162 0.0569 -0.4339 2.0968 -0.1130 6 F :dyz 0.0151 -0.0008 0.0040 0.0027 0.0194 1.0018 Molecular orbitals for symmetry species 4 (A2 ) ------------------------------------------------ Orbital 1 2 1 Li :dxy -0.9994 -0.0642 2 F :dxy -0.0095 1.0015 Total CPU time used in SIRIUS : 0.05 seconds Total wall time used in SIRIUS : 0.01 seconds Date and time (Linux) : Wed Oct 9 16:45:00 2019 Host name : nazare079.cluster NOTE: 1 informational messages have been issued. Check output, result, and error files for "INFO". .---------------------------------------. | End of Wave Function Section (SIRIUS) | `---------------------------------------' .------------------------------------------. | Starting in Coupled Cluster Section (CC) | `------------------------------------------' ******************************************************************************* ******************************************************************************* * * * * * START OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* I am freezing! Freezing HF-orbital 1 of symmetry 1 and with orbital energy -26.1252 Freezing HF-orbital 2 of symmetry 1 and with orbital energy -2.4319 In total frozen-core per symmetry-class: 2 0 0 0 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 34 Number of t2 amplitudes : 1300 Total number of amplitudes in ccsd : 1334 Iter. 1: Coupled cluster MP2 energy : -107.0173321523368486 Iter. 1: Coupled cluster CC2 energy : -107.0171211681712862 Iter. 2: Coupled cluster CC2 energy : -107.0197950621155201 Iter. 3: Coupled cluster CC2 energy : -107.0206902644594322 Iter. 4: Coupled cluster CC2 energy : -107.0207082404746046 Iter. 5: Coupled cluster CC2 energy : -107.0207009774426865 Iter. 6: Coupled cluster CC2 energy : -107.0207096657952093 Iter. 7: Coupled cluster CC2 energy : -107.0207116927920765 Iter. 8: Coupled cluster CC2 energy : -107.0207107390105676 Iter. 9: Coupled cluster CC2 energy : -107.0207106439182496 Iter. 10: Coupled cluster CC2 energy : -107.0207108263059013 Iter. 11: Coupled cluster CC2 energy : -107.0207108183292064 CC2 energy converged to within 0.10D-07 is -107.020710818329 Final 2-norm of the CC vector function: 6.06462060D-06 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -106.8133825563 Total MP2 energy: -107.0173321523 Total CC2 energy: -107.0207108183 +--------------------------------------------+ ! 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: 1334 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 13 Start vector guessed from diagonal ... selected element no. 30 Start vector guessed from diagonal ... selected element no. 25 SYMMETRY CLASS NR. 1 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2115241996 5.7558662650 2 0.3017241375 8.2103314307 3 0.3261568922 8.8751805071 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -106.809186618729669 @@ 1 2 -106.718986680838412 @@ 1 3 -106.694553926103481 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.7559 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.4869 % Double Excitation Contribution : 7.5131 % ||T1||/||T2|| : 3.5086 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 13 | | 0.876991 | | 1 1 | 2 2 | 14 | | 0.304781 | | 1 1 | 3 2 | 15 | | -0.224206 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 14 13 | 104 | -0.055599 | | 1 1 1 1 | 4 1 2 2 | 16 13 | 133 | -0.070031 | | 1 1 1 1 | 8 1 2 2 | 20 13 | 203 | 0.070274 | | 2 1 2 1 | 2 1 1 2 | 26 13 | 338 | -0.087231 | | 2 1 2 1 | 3 1 1 2 | 27 13 | 364 | 0.087089 | | 2 1 2 1 | 4 1 1 2 | 28 13 | 391 | 0.057508 | | 3 1 3 1 | 2 1 1 2 | 31 13 | 478 | -0.087231 | | 3 1 3 1 | 3 1 1 2 | 32 13 | 509 | 0.087089 | | 3 1 3 1 | 4 1 1 2 | 33 13 | 541 | 0.057508 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9809 Printed all single excitations greater than 0.192340 Printed all double excitations greater than 0.054820 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.2103 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.8293 % Double Excitation Contribution : 7.1707 % ||T1||/||T2|| : 3.5980 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 13 | | 0.261353 | | 1 1 | 2 2 | 14 | | -0.885715 | | 1 1 | 3 2 | 15 | | -0.217978 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 2 2 2 | 14 14 | 105 | 0.056221 | | 1 1 1 1 | 4 2 2 2 | 16 14 | 134 | 0.062795 | | 1 1 1 1 | 8 2 2 2 | 20 14 | 204 | -0.070888 | | 2 1 2 1 | 2 2 1 2 | 26 14 | 339 | 0.075498 | | 2 1 2 1 | 3 2 1 2 | 27 14 | 365 | -0.087837 | | 2 1 2 1 | 4 2 1 2 | 28 14 | 392 | -0.058811 | | 3 1 3 1 | 2 2 1 2 | 31 14 | 479 | 0.075498 | | 3 1 3 1 | 3 2 1 2 | 32 14 | 510 | -0.087837 | | 3 1 3 1 | 4 2 1 2 | 33 14 | 542 | -0.058811 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9727 Printed all single excitations greater than 0.192696 Printed all double excitations greater than 0.053556 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.8752 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.5389 % Double Excitation Contribution : 6.4611 % ||T1||/||T2|| : 3.8049 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 | 25 | | -0.650590 | | 2 2 | 2 1 | 26 | | -0.198876 | | 3 3 | 1 1 | 30 | | 0.650590 | | 3 3 | 2 1 | 31 | | 0.198876 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 2 1 1 1 | 26 25 | 350 | 0.077357 | | 2 2 2 2 | 3 1 1 1 | 27 25 | 376 | -0.070647 | | 3 2 3 2 | 3 1 1 1 | 32 25 | 521 | -0.060019 | | 3 2 3 2 | 1 3 1 1 | 30 27 | 462 | 0.060019 | | 3 3 3 3 | 2 1 1 1 | 31 30 | 495 | -0.077357 | | 3 3 3 3 | 3 1 1 1 | 32 30 | 526 | 0.070647 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9771 Printed all single excitations greater than 0.193431 Printed all double excitations greater than 0.050837 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 2634 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 13 Start vector guessed from diagonal ... selected element no. 30 Start vector guessed from diagonal ... selected element no. 25 SYMMETRY CLASS NR. 1 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2109023541 5.7389449890 2 0.2987419780 8.1291827424 3 0.3186963974 8.6721701162 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -106.809808464198241 @@ 1 2 -106.721968840350684 @@ 1 3 -106.702014420922040 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.7389 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.0118 % Double Excitation Contribution (+/-): 1.0913 % / 1.8969 % ||T1||/||T2|| : 5.6978 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 13 | | 0.893344 | | 1 1 | 2 2 | 14 | | 0.323153 | | 1 1 | 3 2 | 15 | | -0.226581 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 8 1 2 2 | 20 13 | (-) 203 | 0.035771 | | 2 1 2 1 | 2 1 1 2 | 26 13 | (+) 338 | -0.038518 | | 2 1 2 1 | 2 1 1 2 | 26 13 | (-) 338 | -0.044522 | | 2 1 2 1 | 3 1 1 2 | 27 13 | (+) 364 | 0.040182 | | 2 1 2 1 | 3 1 1 2 | 27 13 | (-) 364 | 0.044308 | | 3 1 3 1 | 2 1 1 2 | 31 13 | (+) 478 | -0.038518 | | 3 1 3 1 | 2 1 1 2 | 31 13 | (-) 478 | -0.044522 | | 3 1 3 1 | 3 1 1 2 | 32 13 | (+) 509 | 0.040182 | | 3 1 3 1 | 3 1 1 2 | 32 13 | (-) 509 | 0.044308 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9845 Printed all single excitations greater than 0.196989 Printed all double excitations greater than 0.034573 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.1292 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.1668 % Double Excitation Contribution (+/-): 1.0733 % / 1.7599 % ||T1||/||T2|| : 5.8562 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 13 | | 0.271599 | | 1 1 | 2 2 | 14 | | -0.895763 | | 1 1 | 3 2 | 15 | | -0.241928 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 4 2 2 2 | 16 14 | (-) 134 | 0.034340 | | 1 1 1 1 | 8 2 2 2 | 20 14 | (-) 204 | -0.036561 | | 2 1 2 1 | 2 2 1 2 | 26 14 | (+) 339 | 0.035023 | | 2 1 2 1 | 2 2 1 2 | 26 14 | (-) 339 | 0.038081 | | 2 1 2 1 | 3 2 1 2 | 27 14 | (+) 365 | -0.038845 | | 2 1 2 1 | 3 2 1 2 | 27 14 | (-) 365 | -0.044227 | | 3 1 3 1 | 2 2 1 2 | 31 14 | (+) 479 | 0.035023 | | 3 1 3 1 | 2 2 1 2 | 31 14 | (-) 479 | 0.038081 | | 3 1 3 1 | 3 2 1 2 | 32 14 | (+) 510 | -0.038845 | | 3 1 3 1 | 3 2 1 2 | 32 14 | (-) 510 | -0.044227 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9744 Printed all single excitations greater than 0.197146 Printed all double excitations greater than 0.033664 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.6722 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8260 % Double Excitation Contribution (+/-): 0.8826 % / 1.2915 % ||T1||/||T2|| : 6.7080 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 | 25 | | 0.642221 | | 2 2 | 2 1 | 26 | | 0.245925 | | 3 3 | 1 1 | 30 | | 0.642221 | | 3 3 | 2 1 | 31 | | 0.245925 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 3 1 1 1 | 27 25 | (-) 376 | 0.033223 | | 3 2 3 2 | 1 1 1 1 | 30 25 | (+) 460 | -0.034318 | | 3 2 3 2 | 2 1 1 1 | 31 25 | (+) 490 | -0.030040 | | 3 2 3 2 | 1 2 1 1 | 30 26 | (+) 461 | -0.030040 | | 3 3 3 3 | 3 1 1 1 | 32 30 | (-) 526 | 0.033223 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9752 Printed all single excitations greater than 0.197814 Printed all double excitations greater than 0.029489 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1176 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 11 Start vector guessed from diagonal ... selected element no. 6 Start vector guessed from diagonal ... selected element no. 12 SYMMETRY CLASS NR. 2 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2530430873 6.8856526698 2 0.2863268092 7.7913488150 3 0.3437147575 9.3529543245 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -106.767667731041939 @@ 2 2 -106.734384009119580 @@ 2 3 -106.676996060845198 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.8857 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.9143 % Double Excitation Contribution : 7.0857 % ||T1||/||T2|| : 3.6212 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 | 11 | | 0.878373 | | 1 2 | 2 1 | 12 | | 0.311575 | | 1 2 | 3 1 | 13 | | -0.216534 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 4 1 2 | 5 16 | 365 | -0.063450 | | 2 1 1 1 | 1 4 2 2 | 6 16 | 366 | -0.100500 | | 2 1 1 1 | 2 4 2 2 | 7 16 | 367 | 0.092594 | | 2 1 1 1 | 3 4 2 2 | 8 16 | 368 | 0.057053 | | 1 1 2 1 | 10 3 1 2 | 20 15 | 356 | -0.057102 | | 1 1 2 1 | 1 4 1 2 | 11 16 | 371 | -0.083581 | | 1 1 2 1 | 2 4 1 2 | 12 16 | 372 | 0.080449 | | 4 1 3 1 | 2 3 1 2 | 24 15 | 360 | 0.056838 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9805 Printed all single excitations greater than 0.192784 Printed all double excitations greater than 0.053238 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.7913 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.5294 % Double Excitation Contribution : 7.4706 % ||T1||/||T2|| : 3.5194 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 6 | | 0.917402 | | 2 1 | 2 2 | 7 | | 0.273119 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 9 1 1 | 3 9 | 195 | -0.062607 | | 2 1 1 1 | 4 9 1 1 | 4 9 | 196 | -0.088264 | | 2 1 1 1 | 5 9 1 1 | 5 9 | 197 | 0.093951 | | 2 1 1 1 | 1 9 2 1 | 6 9 | 198 | 0.060093 | | 2 1 1 1 | 3 9 2 1 | 8 9 | 200 | -0.056780 | | 2 1 1 1 | 4 9 2 1 | 9 9 | 201 | -0.085750 | | 2 1 1 1 | 5 9 2 1 | 10 9 | 202 | 0.092317 | | 1 1 2 1 | 6 8 1 1 | 16 8 | 184 | -0.058459 | | 1 1 2 1 | 8 8 1 1 | 18 8 | 186 | -0.070690 | | 1 1 2 1 | 12 8 1 1 | 22 8 | 190 | 0.073254 | | 1 1 2 1 | 1 9 1 1 | 11 9 | 203 | 0.060060 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9884 Printed all single excitations greater than 0.192384 Printed all double excitations greater than 0.054665 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.3530 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.3336 % Double Excitation Contribution : 6.6664 % ||T1||/||T2|| : 3.7417 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 | 11 | | -0.268662 | | 1 2 | 2 1 | 12 | | 0.886161 | | 1 2 | 3 1 | 13 | | 0.225660 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 5 2 2 | 6 17 | 390 | -0.053270 | | 2 1 1 1 | 5 5 2 2 | 10 17 | 394 | 0.058143 | | 1 1 2 1 | 5 5 1 2 | 15 17 | 399 | -0.060127 | | 1 1 2 1 | 6 5 1 2 | 16 17 | 400 | -0.083418 | | 1 1 2 1 | 7 5 1 2 | 17 17 | 401 | 0.096176 | | 1 1 2 1 | 8 5 1 2 | 18 17 | 402 | 0.058043 | | 1 1 2 1 | 11 5 1 2 | 21 17 | 405 | -0.071481 | | 1 1 2 1 | 12 5 1 2 | 22 17 | 406 | 0.081082 | | 4 1 3 1 | 1 5 1 2 | 23 17 | 407 | 0.052784 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9758 Printed all single excitations greater than 0.193219 Printed all double excitations greater than 0.051639 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 2328 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 11 Start vector guessed from diagonal ... selected element no. 6 Start vector guessed from diagonal ... selected element no. 12 SYMMETRY CLASS NR. 2 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2519966790 6.8571784533 2 0.2851014092 7.7580039857 3 0.3405643421 9.2672271622 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -106.768714139279226 @@ 2 2 -106.735609409087218 @@ 2 3 -106.680146476187858 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.8572 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.5481 % Double Excitation Contribution (+/-): 0.7581 % / 1.6938 % ||T1||/||T2|| : 6.3075 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 | 11 | | 0.890908 | | 1 2 | 2 1 | 12 | | 0.337620 | | 1 2 | 3 1 | 13 | | -0.215565 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 4 2 2 | 6 16 | (-) 366 | 0.045438 | | 2 1 1 1 | 2 4 2 2 | 7 16 | (-) 367 | -0.046349 | | 1 1 2 1 | 1 4 1 2 | 11 16 | (+) 371 | -0.036640 | | 1 1 2 1 | 1 4 1 2 | 11 16 | (-) 371 | 0.042265 | | 1 1 2 1 | 2 4 1 2 | 12 16 | (+) 372 | 0.037485 | | 1 1 2 1 | 2 4 1 2 | 12 16 | (-) 372 | -0.040735 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9821 Printed all single excitations greater than 0.197533 Printed all double excitations greater than 0.031317 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.7580 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.1046 % Double Excitation Contribution (+/-): 1.0178 % / 1.8776 % ||T1||/||T2|| : 5.7912 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 6 | | 0.932879 | | 2 1 | 2 2 | 7 | | 0.295782 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 4 9 1 1 | 4 9 | (+) 196 | -0.034594 | | 2 1 1 1 | 4 9 1 1 | 4 9 | (-) 196 | 0.043619 | | 2 1 1 1 | 5 9 1 1 | 5 9 | (+) 197 | 0.043131 | | 2 1 1 1 | 5 9 1 1 | 5 9 | (-) 197 | -0.047330 | | 2 1 1 1 | 4 9 2 1 | 9 9 | (+) 201 | -0.039849 | | 2 1 1 1 | 4 9 2 1 | 9 9 | (-) 201 | 0.043503 | | 2 1 1 1 | 5 9 2 1 | 10 9 | (+) 202 | 0.042645 | | 2 1 1 1 | 5 9 2 1 | 10 9 | (-) 202 | -0.046827 | | 1 1 2 1 | 8 8 1 1 | 18 8 | (-) 186 | 0.035982 | | 1 1 2 1 | 12 8 1 1 | 22 8 | (-) 190 | -0.037358 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9875 Printed all single excitations greater than 0.197083 Printed all double excitations greater than 0.034032 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.2672 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.5964 % Double Excitation Contribution (+/-): 0.7433 % / 1.6603 % ||T1||/||T2|| : 6.3722 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 | 11 | | -0.296812 | | 1 2 | 2 1 | 12 | | 0.890634 | | 1 2 | 3 1 | 13 | | 0.238073 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 6 5 1 2 | 16 17 | (-) 400 | 0.041613 | | 1 1 2 1 | 7 5 1 2 | 17 17 | (-) 401 | -0.044851 | | 1 1 2 1 | 11 5 1 2 | 21 17 | (+) 405 | -0.032711 | | 1 1 2 1 | 11 5 1 2 | 21 17 | (-) 405 | 0.035640 | | 1 1 2 1 | 12 5 1 2 | 22 17 | (+) 406 | 0.035924 | | 1 1 2 1 | 12 5 1 2 | 22 17 | (-) 406 | -0.040544 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9732 Printed all single excitations greater than 0.197582 Printed all double excitations greater than 0.031007 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1176 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 13 Start vector guessed from diagonal ... selected element no. 6 Start vector guessed from diagonal ... selected element no. 14 SYMMETRY CLASS NR. 3 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2530430873 6.8856526698 2 0.2863268092 7.7913488150 3 0.3437147575 9.3529543245 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -106.767667731041939 @@ 3 2 -106.734384009119580 @@ 3 3 -106.676996060845198 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.8857 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.9143 % Double Excitation Contribution : 7.0857 % ||T1||/||T2|| : 3.6212 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 | 13 | | 0.878373 | | 1 3 | 2 1 | 14 | | 0.311575 | | 1 3 | 3 1 | 15 | | -0.216534 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 7 1 2 | 2 19 | 434 | -0.083581 | | 3 1 1 1 | 3 7 1 2 | 3 19 | 435 | 0.080449 | | 3 1 1 1 | 1 7 2 2 | 6 19 | 438 | -0.063450 | | 3 1 1 1 | 2 7 2 2 | 7 19 | 439 | -0.100500 | | 3 1 1 1 | 3 7 2 2 | 8 19 | 440 | 0.092594 | | 3 1 1 1 | 4 7 2 2 | 9 19 | 441 | 0.057053 | | 1 1 3 1 | 4 6 1 2 | 16 18 | 424 | -0.057102 | | 1 1 3 1 | 8 6 1 2 | 20 18 | 428 | 0.056838 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9805 Printed all single excitations greater than 0.192784 Printed all double excitations greater than 0.053238 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.7913 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.5294 % Double Excitation Contribution : 7.4706 % ||T1||/||T2|| : 3.5194 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 6 | | 0.917402 | | 3 1 | 2 2 | 7 | | 0.273119 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 3 9 1 1 | 3 9 | 195 | -0.056780 | | 3 1 1 1 | 4 9 1 1 | 4 9 | 196 | -0.085750 | | 3 1 1 1 | 5 9 1 1 | 5 9 | 197 | 0.092317 | | 3 1 1 1 | 1 9 2 1 | 6 9 | 198 | 0.060060 | | 3 1 1 1 | 3 9 2 1 | 8 9 | 200 | -0.062607 | | 3 1 1 1 | 4 9 2 1 | 9 9 | 201 | -0.088264 | | 3 1 1 1 | 5 9 2 1 | 10 9 | 202 | 0.093951 | | 4 1 2 1 | 1 9 1 1 | 11 9 | 203 | 0.060093 | | 1 1 3 1 | 4 8 1 1 | 16 8 | 184 | -0.058459 | | 1 1 3 1 | 6 8 1 1 | 18 8 | 186 | -0.070690 | | 1 1 3 1 | 10 8 1 1 | 22 8 | 190 | 0.073254 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9884 Printed all single excitations greater than 0.192384 Printed all double excitations greater than 0.054665 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.3530 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.3336 % Double Excitation Contribution : 6.6664 % ||T1||/||T2|| : 3.7417 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 | 13 | | -0.268662 | | 1 3 | 2 1 | 14 | | 0.886161 | | 1 3 | 3 1 | 15 | | 0.225660 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 8 1 2 | 2 20 | 458 | -0.053270 | | 3 1 1 1 | 1 8 2 2 | 6 20 | 462 | 0.058143 | | 4 1 2 1 | 2 8 1 2 | 12 20 | 468 | -0.071481 | | 1 1 3 1 | 1 8 1 2 | 13 20 | 469 | 0.081082 | | 1 1 3 1 | 2 8 1 2 | 14 20 | 470 | 0.052784 | | 1 1 3 1 | 4 8 1 2 | 16 20 | 472 | -0.060127 | | 1 1 3 1 | 5 8 1 2 | 17 20 | 473 | -0.083418 | | 1 1 3 1 | 6 8 1 2 | 18 20 | 474 | 0.096176 | | 1 1 3 1 | 7 8 1 2 | 19 20 | 475 | 0.058043 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9758 Printed all single excitations greater than 0.193219 Printed all double excitations greater than 0.051639 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 2328 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 13 Start vector guessed from diagonal ... selected element no. 6 Start vector guessed from diagonal ... selected element no. 14 SYMMETRY CLASS NR. 3 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2519966790 6.8571784533 2 0.2851014092 7.7580039857 3 0.3405643421 9.2672271622 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -106.768714139279226 @@ 3 2 -106.735609409087218 @@ 3 3 -106.680146476187858 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.8572 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.5481 % Double Excitation Contribution (+/-): 0.7581 % / 1.6938 % ||T1||/||T2|| : 6.3075 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 | 13 | | 0.890908 | | 1 3 | 2 1 | 14 | | 0.337620 | | 1 3 | 3 1 | 15 | | -0.215565 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 7 1 2 | 2 19 | (-) 434 | 0.042265 | | 3 1 1 1 | 3 7 1 2 | 3 19 | (-) 435 | -0.040735 | | 3 1 1 1 | 2 7 2 2 | 7 19 | (-) 439 | 0.045438 | | 3 1 1 1 | 3 7 2 2 | 8 19 | (-) 440 | -0.046349 | | 3 1 2 2 | 5 10 1 1 | 9 20 | (+) 1091 | -0.037485 | | 2 1 3 2 | 4 8 1 1 | 13 18 | (+) 1067 | 0.036640 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9821 Printed all single excitations greater than 0.197533 Printed all double excitations greater than 0.031317 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.7580 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.1046 % Double Excitation Contribution (+/-): 1.0178 % / 1.8776 % ||T1||/||T2|| : 5.7912 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 6 | | 0.932879 | | 3 1 | 2 2 | 7 | | 0.295782 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 4 9 1 1 | 4 9 | (-) 196 | 0.043503 | | 3 1 1 1 | 5 9 1 1 | 5 9 | (-) 197 | -0.046827 | | 3 1 1 1 | 4 9 2 1 | 9 9 | (+) 201 | -0.034594 | | 3 1 1 1 | 4 9 2 1 | 9 9 | (-) 201 | 0.043619 | | 3 1 1 1 | 5 9 2 1 | 10 9 | (+) 202 | 0.043131 | | 3 1 1 1 | 5 9 2 1 | 10 9 | (-) 202 | -0.047330 | | 1 1 3 1 | 6 8 1 1 | 18 8 | (-) 186 | 0.035982 | | 1 1 3 1 | 10 8 1 1 | 22 8 | (-) 190 | -0.037358 | | 3 2 2 1 | 1 3 1 2 | 5 8 | (+) 919 | 0.039849 | | 3 2 2 1 | 2 3 1 2 | 6 8 | (+) 920 | -0.042645 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9875 Printed all single excitations greater than 0.197083 Printed all double excitations greater than 0.034032 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.2672 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.5964 % Double Excitation Contribution (+/-): 0.7433 % / 1.6603 % ||T1||/||T2|| : 6.3722 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 | 13 | | -0.296812 | | 1 3 | 2 1 | 14 | | 0.890634 | | 1 3 | 3 1 | 15 | | 0.238073 | +-----------------------------------------------------------------------------+ | 4 1 2 1 | 2 8 1 2 | 12 20 | (-) 468 | 0.035640 | | 1 1 3 1 | 1 8 1 2 | 13 20 | (-) 469 | -0.040544 | | 1 1 3 1 | 5 8 1 2 | 17 20 | (-) 473 | 0.041613 | | 1 1 3 1 | 6 8 1 2 | 18 20 | (-) 474 | -0.044851 | | 2 1 3 2 | 5 8 1 1 | 14 18 | (+) 1068 | 0.032711 | | 2 1 3 2 | 1 10 1 1 | 10 20 | (+) 1092 | -0.035924 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9732 Printed all single excitations greater than 0.197582 Printed all double excitations greater than 0.031007 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1066 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 10 Start vector guessed from diagonal ... selected element no. 5 Start vector guessed from diagonal ... selected element no. 11 SYMMETRY CLASS NR. 4 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3261576279 8.8752005250 2 0.3276095805 8.9147101659 3 0.4339772901 11.8091227790 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -106.694553190459473 @@ 4 2 -106.693101237827619 @@ 4 3 -106.586733528239009 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.8752 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.0606 % Double Excitation Contribution : 6.9394 % ||T1||/||T2|| : 3.6620 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 | 10 | | 0.648919 | | 2 3 | 2 1 | 11 | | 0.198357 | | 3 2 | 1 1 | 5 | | 0.648934 | | 3 2 | 2 1 | 6 | | 0.198362 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 4 12 1 1 | 8 12 | 738 | -0.067060 | | 3 1 2 1 | 5 12 1 1 | 9 12 | 739 | 0.069085 | | 2 1 3 1 | 4 12 1 1 | 13 12 | 743 | -0.059297 | | 2 1 3 1 | 5 12 1 1 | 14 12 | 744 | 0.061251 | | 2 1 3 1 | 1 12 1 2 | 10 24 | 908 | -0.059296 | | 2 1 3 1 | 2 12 1 2 | 11 24 | 909 | 0.061250 | | 4 2 1 2 | 1 1 1 1 | 1 25 | 913 | -0.067059 | | 4 2 1 2 | 2 1 1 1 | 2 25 | 914 | 0.069083 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9767 Printed all single excitations greater than 0.192936 Printed all double excitations greater than 0.052685 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.9147 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.3227 % Double Excitation Contribution : 6.6773 % ||T1||/||T2|| : 3.7385 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 | 10 | | 0.650292 | | 2 3 | 2 1 | 11 | | 0.197066 | | 3 2 | 1 1 | 5 | | -0.650230 | | 3 2 | 2 1 | 6 | | -0.197046 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 4 12 1 1 | 8 12 | 738 | 0.065860 | | 3 1 2 1 | 5 12 1 1 | 9 12 | 739 | -0.068887 | | 2 1 3 1 | 4 12 1 1 | 13 12 | 743 | 0.059040 | | 2 1 3 1 | 5 12 1 1 | 14 12 | 744 | -0.061397 | | 2 1 3 1 | 1 12 1 2 | 10 24 | 908 | -0.059045 | | 2 1 3 1 | 2 12 1 2 | 11 24 | 909 | 0.061403 | | 4 2 1 2 | 1 1 1 1 | 1 25 | 913 | -0.065865 | | 4 2 1 2 | 2 1 1 1 | 2 25 | 914 | 0.068894 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9778 Printed all single excitations greater than 0.193207 Printed all double excitations greater than 0.051681 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 11.8091 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.4726 % Double Excitation Contribution : 6.5274 % ||T1||/||T2|| : 3.7842 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 | 10 | | -0.195043 | | 2 3 | 2 1 | 11 | | 0.651297 | | 3 2 | 1 1 | 5 | | -0.195216 | | 3 2 | 2 1 | 6 | | 0.651889 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 3 1 2 | 1 15 | 773 | 0.062941 | | 3 1 2 1 | 1 3 1 2 | 5 15 | 777 | -0.064169 | | 3 1 2 1 | 2 3 1 2 | 6 15 | 778 | 0.055535 | | 2 1 3 1 | 5 2 1 2 | 14 14 | 772 | -0.069906 | | 4 2 1 2 | 2 3 1 1 | 2 27 | 942 | -0.064115 | | 4 2 1 2 | 1 3 2 1 | 3 27 | 943 | 0.055486 | | 3 2 2 2 | 3 3 1 1 | 7 27 | 947 | -0.069852 | | 3 2 2 2 | 4 3 1 1 | 8 27 | 948 | 0.062886 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9785 Printed all single excitations greater than 0.193362 Printed all double excitations greater than 0.051098 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 2118 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 10 Start vector guessed from diagonal ... selected element no. 5 Start vector guessed from diagonal ... selected element no. 11 SYMMETRY CLASS NR. 4 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3238568912 8.8125942947 2 0.3270942688 8.9006878225 3 0.4302788822 11.7084839820 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -106.696853927158216 @@ 4 2 -106.693616549480495 @@ 4 3 -106.590431936090724 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.8126 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.6699 % Double Excitation Contribution (+/-): 0.6818 % / 1.6483 % ||T1||/||T2|| : 6.4743 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 | 10 | | 0.656885 | | 2 3 | 2 1 | 11 | | 0.220960 | | 3 2 | 1 1 | 5 | | 0.656897 | | 3 2 | 2 1 | 6 | | 0.220963 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 4 12 1 1 | 8 12 | (-) 738 | 0.032830 | | 3 1 2 1 | 5 12 1 1 | 9 12 | (-) 739 | -0.034580 | | 2 1 3 1 | 5 12 1 1 | 14 12 | (-) 744 | -0.030625 | | 2 1 3 1 | 2 12 1 2 | 11 24 | (-) 909 | -0.030624 | | 4 2 1 2 | 1 1 1 1 | 1 25 | (-) 913 | 0.032829 | | 4 2 1 2 | 2 1 1 1 | 2 25 | (-) 914 | -0.034579 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9834 Printed all single excitations greater than 0.197656 Printed all double excitations greater than 0.030529 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.9007 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.5326 % Double Excitation Contribution (+/-): 0.7140 % / 1.7534 % ||T1||/||T2|| : 6.2872 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 | 10 | | -0.663711 | | 2 3 | 2 1 | 11 | | -0.204367 | | 3 2 | 1 1 | 5 | | 0.663729 | | 3 2 | 2 1 | 6 | | 0.204372 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 4 12 1 1 | 8 12 | (-) 738 | 0.034095 | | 3 1 2 1 | 5 12 1 1 | 9 12 | (-) 739 | -0.035329 | | 4 2 1 2 | 1 1 1 1 | 1 25 | (-) 913 | -0.034094 | | 4 2 1 2 | 2 1 1 1 | 2 25 | (-) 914 | 0.035328 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9846 Printed all single excitations greater than 0.197517 Printed all double excitations greater than 0.031416 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 11.7085 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7769 % Double Excitation Contribution (+/-): 0.6587 % / 1.5644 % ||T1||/||T2|| : 6.6320 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 | 10 | | -0.219184 | | 2 3 | 2 1 | 11 | | 0.656836 | | 3 2 | 1 1 | 5 | | -0.219240 | | 3 2 | 2 1 | 6 | | 0.657000 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 3 1 2 | 1 15 | (-) 773 | -0.031153 | | 3 2 2 2 | 4 3 1 1 | 8 27 | (-) 948 | -0.031143 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9804 Printed all single excitations greater than 0.197764 Printed all double excitations greater than 0.029820 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 34 Number of t2 amplitudes : 1300 Total number of amplitudes in ccsd : 1334 Iter. 1: Coupled cluster RSTAR energy : -107.0207108183292064 Iter. 1: Coupled cluster CCSD energy : -107.0147793143187585 Iter. 2: Coupled cluster CCSD energy : -107.0167797467934747 Iter. 3: Coupled cluster CCSD energy : -107.0178725741499477 Iter. 4: Coupled cluster CCSD energy : -107.0178156588073932 Iter. 5: Coupled cluster CCSD energy : -107.0177975131640693 Iter. 6: Coupled cluster CCSD energy : -107.0177840372500242 Iter. 7: Coupled cluster CCSD energy : -107.0177770300391416 Iter. 8: Coupled cluster CCSD energy : -107.0177762015616452 Iter. 9: Coupled cluster CCSD energy : -107.0177775322267024 Iter. 10: Coupled cluster CCSD energy : -107.0177777732302928 Iter. 11: Coupled cluster CCSD energy : -107.0177780581382621 Iter. 12: Coupled cluster CCSD energy : -107.0177780971635002 Iter. 13: Coupled cluster CCSD energy : -107.0177780552196651 Iter. 14: Coupled cluster CCSD energy : -107.0177780367580880 Iter. 15: Coupled cluster CCSD energy : -107.0177780348425074 CCSD energy converged to within 0.10D-07 is -107.017778034843 Final 2-norm of the CC vector function: 1.34569130D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -106.8133825563 Total RSTAR energy: -107.0207108183 Total CCSD energy: -107.0177780348 +--------------------------------------------+ ! 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: 1334 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 0.2503074379 6.8112118629 2 0.3403918955 9.2625346508 3 0.3513272804 9.5601016094 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -106.767470596956059 @@ 1 2 -106.677386139327240 @@ 1 3 -106.666450754480479 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.8112 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.4512 % Double Excitation Contribution : 4.5488 % ||T1||/||T2|| : 4.5808 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 13 | | 0.867604 | | 1 1 | 2 2 | 14 | | 0.353389 | | 1 1 | 3 2 | 15 | | -0.235400 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 4 1 2 2 | 16 13 | 133 | -0.043031 | | 1 1 1 1 | 8 1 2 2 | 20 13 | 203 | 0.063456 | | 2 1 2 1 | 2 1 1 2 | 26 13 | 338 | -0.056337 | | 2 1 2 1 | 3 1 1 2 | 27 13 | 364 | 0.064711 | | 2 1 2 1 | 4 1 1 2 | 28 13 | 391 | 0.050344 | | 3 1 3 1 | 2 1 1 2 | 31 13 | 478 | -0.056337 | | 3 1 3 1 | 3 1 1 2 | 32 13 | 509 | 0.064711 | | 3 1 3 1 | 4 1 1 2 | 33 13 | 541 | 0.050344 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9791 Printed all single excitations greater than 0.195398 Printed all double excitations greater than 0.042656 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.2625 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.6321 % Double Excitation Contribution : 4.3679 % ||T1||/||T2|| : 4.6792 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 13 | | 0.301593 | | 1 1 | 2 2 | 14 | | -0.858267 | | 1 1 | 3 2 | 15 | | -0.277040 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 8 2 2 2 | 20 14 | 204 | -0.063777 | | 2 1 2 1 | 2 2 1 2 | 26 14 | 339 | 0.048281 | | 2 1 2 1 | 3 2 1 2 | 27 14 | 365 | -0.062873 | | 2 1 2 1 | 4 2 1 2 | 28 14 | 392 | -0.050303 | | 3 1 3 1 | 2 2 1 2 | 31 14 | 479 | 0.048281 | | 3 1 3 1 | 3 2 1 2 | 32 14 | 510 | -0.062873 | | 3 1 3 1 | 4 2 1 2 | 33 14 | 542 | -0.050303 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9623 Printed all single excitations greater than 0.195583 Printed all double excitations greater than 0.041799 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.5601 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.6188 % Double Excitation Contribution : 4.3812 % ||T1||/||T2|| : 4.6717 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 | 25 | | -0.638179 | | 2 2 | 2 1 | 26 | | -0.249011 | | 3 3 | 1 1 | 30 | | 0.638179 | | 3 3 | 2 1 | 31 | | 0.249011 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 2 1 1 1 | 26 25 | 350 | 0.060933 | | 2 2 2 2 | 3 1 1 1 | 27 25 | 376 | -0.062726 | | 2 2 2 2 | 4 1 1 1 | 28 25 | 403 | -0.042208 | | 3 2 3 2 | 3 1 1 1 | 32 25 | 521 | -0.043044 | | 3 2 3 2 | 1 3 1 1 | 30 27 | 462 | 0.043044 | | 3 3 3 3 | 2 1 1 1 | 31 30 | 495 | -0.060933 | | 3 3 3 3 | 3 1 1 1 | 32 30 | 526 | 0.062726 | | 3 3 3 3 | 4 1 1 1 | 33 30 | 558 | 0.042208 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9804 Printed all single excitations greater than 0.195570 Printed all double excitations greater than 0.041863 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 2634 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 0.2480971323 6.7510663879 2 0.3343938233 9.0993188028 3 0.3402460235 9.2585652720 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -106.769680902559870 @@ 1 2 -106.683384211558248 @@ 1 3 -106.677532011318675 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.7511 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3607 % Double Excitation Contribution (+/-): 0.4944 % / 1.1449 % ||T1||/||T2|| : 7.7460 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 13 | | 0.872103 | | 1 1 | 2 2 | 14 | | 0.377998 | | 1 1 | 3 2 | 15 | | -0.233778 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 8 1 2 2 | 20 13 | (-) 203 | 0.031684 | | 2 1 2 1 | 2 1 1 2 | 26 13 | (-) 338 | -0.028778 | | 2 1 2 1 | 3 1 1 2 | 27 13 | (+) 364 | 0.026409 | | 2 1 2 1 | 3 1 1 2 | 27 13 | (-) 364 | 0.032704 | | 3 1 3 1 | 2 1 1 2 | 31 13 | (-) 478 | -0.028778 | | 3 1 3 1 | 3 1 1 2 | 32 13 | (+) 509 | 0.026409 | | 3 1 3 1 | 3 1 1 2 | 32 13 | (-) 509 | 0.032704 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9820 Printed all single excitations greater than 0.198354 Printed all double excitations greater than 0.025607 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.0993 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4911 % Double Excitation Contribution (+/-): 0.5046 % / 1.0043 % ||T1||/||T2|| : 8.0791 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 13 | | 0.288779 | | 1 1 | 2 2 | 14 | | -0.818052 | | 1 1 | 3 2 | 15 | | -0.300037 | | 2 2 | 1 1 | 25 | | -0.199229 | | 3 3 | 1 1 | 30 | | -0.199229 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 8 2 2 2 | 20 14 | (-) 204 | -0.030113 | | 2 1 2 1 | 3 2 1 2 | 27 14 | (-) 365 | -0.030008 | | 3 1 3 1 | 3 2 1 2 | 32 14 | (-) 510 | -0.030008 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9616 Printed all single excitations greater than 0.198485 Printed all double excitations greater than 0.024568 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.2586 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7054 % Double Excitation Contribution (+/-): 0.4539 % / 0.8407 % ||T1||/||T2|| : 8.7317 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 2 | 14 | | -0.284728 | | 2 2 | 1 1 | 25 | | 0.579911 | | 2 2 | 2 1 | 26 | | 0.285552 | | 3 3 | 1 1 | 30 | | 0.579911 | | 3 3 | 2 1 | 31 | | 0.285552 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 3 1 1 1 | 27 25 | (-) 376 | 0.024067 | | 3 3 3 3 | 3 1 1 1 | 32 30 | (-) 526 | 0.024067 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9581 Printed all single excitations greater than 0.198701 Printed all double excitations greater than 0.022756 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1176 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 0.2801499959 7.6232691740 2 0.3233235237 8.7980806264 3 0.3699540957 10.0669630378 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -106.737628038974023 @@ 2 2 -106.694454511182343 @@ 2 3 -106.647823939156240 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.6233 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.3212 % Double Excitation Contribution : 4.6788 % ||T1||/||T2|| : 4.5136 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 | 11 | | 0.871733 | | 1 2 | 2 1 | 12 | | 0.351084 | | 1 2 | 3 1 | 13 | | -0.225259 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 4 2 2 | 6 16 | 366 | -0.072744 | | 2 1 1 1 | 2 4 2 2 | 7 16 | 367 | 0.080814 | | 2 1 1 1 | 3 4 2 2 | 8 16 | 368 | 0.058688 | | 1 1 2 1 | 1 4 1 2 | 11 16 | 371 | -0.056865 | | 1 1 2 1 | 2 4 1 2 | 12 16 | 372 | 0.062663 | | 1 1 2 1 | 3 4 1 2 | 13 16 | 373 | 0.045274 | | 4 1 3 1 | 2 3 1 2 | 24 15 | 360 | 0.044961 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9800 Printed all single excitations greater than 0.195265 Printed all double excitations greater than 0.043261 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.7981 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.5007 % Double Excitation Contribution : 4.4993 % ||T1||/||T2|| : 4.6072 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 6 | | 0.896925 | | 2 1 | 2 2 | 7 | | 0.362299 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 4 9 1 1 | 4 9 | 196 | -0.058189 | | 2 1 1 1 | 5 9 1 1 | 5 9 | 197 | 0.068777 | | 2 1 1 1 | 1 9 2 1 | 6 9 | 198 | 0.051855 | | 2 1 1 1 | 4 9 2 1 | 9 9 | 201 | -0.055209 | | 2 1 1 1 | 5 9 2 1 | 10 9 | 202 | 0.066533 | | 1 1 2 1 | 8 8 1 1 | 18 8 | 186 | -0.043116 | | 1 1 2 1 | 12 8 1 1 | 22 8 | 190 | 0.064489 | | 1 1 2 1 | 1 9 1 1 | 11 9 | 203 | 0.051186 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9811 Printed all single excitations greater than 0.195449 Printed all double excitations greater than 0.042423 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.0670 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.5828 % Double Excitation Contribution : 4.4172 % ||T1||/||T2|| : 4.6517 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 11 | | -0.298630 | | 1 2 | 2 1 | 12 | | 0.870127 | | 1 2 | 3 1 | 13 | | 0.280353 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 5 2 2 | 10 17 | 394 | 0.046028 | | 1 1 2 1 | 6 5 1 2 | 16 17 | 400 | -0.063376 | | 1 1 2 1 | 7 5 1 2 | 17 17 | 401 | 0.081334 | | 1 1 2 1 | 8 5 1 2 | 18 17 | 402 | 0.058874 | | 1 1 2 1 | 11 5 1 2 | 21 17 | 405 | -0.049298 | | 1 1 2 1 | 12 5 1 2 | 22 17 | 406 | 0.061506 | | 4 1 3 1 | 1 5 1 2 | 23 17 | 407 | 0.045633 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9744 Printed all single excitations greater than 0.195533 Printed all double excitations greater than 0.042034 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 2328 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 0.2766577074 7.5282391719 2 0.3207960369 8.7293042143 3 0.3660085104 9.9595981996 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -106.741120327397596 @@ 2 2 -106.696981997898149 @@ 2 3 -106.651769524478240 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.5282 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5222 % Double Excitation Contribution (+/-): 0.3547 % / 1.1231 % ||T1||/||T2|| : 8.1651 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 | 11 | | 0.871321 | | 1 2 | 2 1 | 12 | | 0.382755 | | 1 2 | 3 1 | 13 | | -0.221562 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 4 2 2 | 6 16 | (-) 366 | 0.033537 | | 2 1 1 1 | 2 4 2 2 | 7 16 | (-) 367 | -0.039261 | | 2 1 1 1 | 3 4 2 2 | 8 16 | (-) 368 | -0.029001 | | 1 1 2 1 | 1 4 1 2 | 11 16 | (-) 371 | 0.028839 | | 1 1 2 1 | 2 4 1 2 | 12 16 | (+) 372 | 0.025756 | | 1 1 2 1 | 2 4 1 2 | 12 16 | (-) 372 | -0.031607 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9802 Printed all single excitations greater than 0.198517 Printed all double excitations greater than 0.024313 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.7293 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4553 % Double Excitation Contribution (+/-): 0.4472 % / 1.0974 % ||T1||/||T2|| : 7.9837 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 6 | | 0.898788 | | 2 1 | 2 2 | 7 | | 0.388425 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 4 9 1 1 | 4 9 | (-) 196 | 0.027415 | | 2 1 1 1 | 5 9 1 1 | 5 9 | (+) 197 | 0.026493 | | 2 1 1 1 | 5 9 1 1 | 5 9 | (-) 197 | -0.033701 | | 2 1 1 1 | 1 9 2 1 | 6 9 | (-) 198 | -0.025725 | | 2 1 1 1 | 4 9 2 1 | 9 9 | (-) 201 | 0.027814 | | 2 1 1 1 | 5 9 2 1 | 10 9 | (+) 202 | 0.027660 | | 2 1 1 1 | 5 9 2 1 | 10 9 | (-) 202 | -0.033464 | | 1 1 2 1 | 12 8 1 1 | 22 8 | (-) 190 | -0.032502 | | 1 1 2 1 | 1 9 1 1 | 11 9 | (-) 203 | -0.025672 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9830 Printed all single excitations greater than 0.198449 Printed all double excitations greater than 0.024857 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.9596 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5738 % Double Excitation Contribution (+/-): 0.3424 % / 1.0838 % ||T1||/||T2|| : 8.3136 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 | 11 | | -0.336455 | | 1 2 | 2 1 | 12 | | 0.860301 | | 1 2 | 3 1 | 13 | | 0.293930 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 6 5 1 2 | 16 17 | (-) 400 | 0.031101 | | 1 1 2 1 | 7 5 1 2 | 17 17 | (-) 401 | -0.037564 | | 1 1 2 1 | 8 5 1 2 | 18 17 | (-) 402 | -0.028871 | | 1 1 2 1 | 11 5 1 2 | 21 17 | (-) 405 | 0.024451 | | 1 1 2 1 | 12 5 1 2 | 22 17 | (+) 406 | 0.024064 | | 1 1 2 1 | 12 5 1 2 | 22 17 | (-) 406 | -0.030750 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9721 Printed all single excitations greater than 0.198569 Printed all double excitations greater than 0.023885 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1176 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 0.2801499959 7.6232691740 2 0.3233235237 8.7980806264 3 0.3699540957 10.0669630378 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -106.737628038974023 @@ 3 2 -106.694454511182343 @@ 3 3 -106.647823939156240 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.6233 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.3212 % Double Excitation Contribution : 4.6788 % ||T1||/||T2|| : 4.5136 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 | 13 | | 0.871733 | | 1 3 | 2 1 | 14 | | 0.351084 | | 1 3 | 3 1 | 15 | | -0.225259 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 7 1 2 | 2 19 | 434 | -0.056865 | | 3 1 1 1 | 3 7 1 2 | 3 19 | 435 | 0.062663 | | 3 1 1 1 | 4 7 1 2 | 4 19 | 436 | 0.045274 | | 3 1 1 1 | 2 7 2 2 | 7 19 | 439 | -0.072744 | | 3 1 1 1 | 3 7 2 2 | 8 19 | 440 | 0.080814 | | 3 1 1 1 | 4 7 2 2 | 9 19 | 441 | 0.058688 | | 1 1 3 1 | 8 6 1 2 | 20 18 | 428 | 0.044961 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9800 Printed all single excitations greater than 0.195265 Printed all double excitations greater than 0.043261 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.7981 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.5007 % Double Excitation Contribution : 4.4993 % ||T1||/||T2|| : 4.6072 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 6 | | 0.896925 | | 3 1 | 2 2 | 7 | | 0.362299 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 4 9 1 1 | 4 9 | 196 | -0.055209 | | 3 1 1 1 | 5 9 1 1 | 5 9 | 197 | 0.066533 | | 3 1 1 1 | 1 9 2 1 | 6 9 | 198 | 0.051186 | | 3 1 1 1 | 4 9 2 1 | 9 9 | 201 | -0.058189 | | 3 1 1 1 | 5 9 2 1 | 10 9 | 202 | 0.068777 | | 4 1 2 1 | 1 9 1 1 | 11 9 | 203 | 0.051855 | | 1 1 3 1 | 6 8 1 1 | 18 8 | 186 | -0.043116 | | 1 1 3 1 | 10 8 1 1 | 22 8 | 190 | 0.064489 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9811 Printed all single excitations greater than 0.195449 Printed all double excitations greater than 0.042423 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.0670 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.5828 % Double Excitation Contribution : 4.4172 % ||T1||/||T2|| : 4.6517 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 13 | | -0.298630 | | 1 3 | 2 1 | 14 | | 0.870127 | | 1 3 | 3 1 | 15 | | 0.280353 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 8 2 2 | 6 20 | 462 | 0.046028 | | 4 1 2 1 | 2 8 1 2 | 12 20 | 468 | -0.049298 | | 1 1 3 1 | 1 8 1 2 | 13 20 | 469 | 0.061506 | | 1 1 3 1 | 2 8 1 2 | 14 20 | 470 | 0.045633 | | 1 1 3 1 | 5 8 1 2 | 17 20 | 473 | -0.063376 | | 1 1 3 1 | 6 8 1 2 | 18 20 | 474 | 0.081334 | | 1 1 3 1 | 7 8 1 2 | 19 20 | 475 | 0.058874 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9744 Printed all single excitations greater than 0.195533 Printed all double excitations greater than 0.042034 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 2328 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 0.2766577074 7.5282391719 2 0.3207960369 8.7293042143 3 0.3660085104 9.9595981996 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -106.741120327397596 @@ 3 2 -106.696981997898149 @@ 3 3 -106.651769524478226 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.5282 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5222 % Double Excitation Contribution (+/-): 0.3547 % / 1.1231 % ||T1||/||T2|| : 8.1651 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 | 13 | | 0.871321 | | 1 3 | 2 1 | 14 | | 0.382755 | | 1 3 | 3 1 | 15 | | -0.221562 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 7 1 2 | 2 19 | (-) 434 | 0.028839 | | 3 1 1 1 | 3 7 1 2 | 3 19 | (-) 435 | -0.031607 | | 3 1 1 1 | 2 7 2 2 | 7 19 | (-) 439 | 0.033537 | | 3 1 1 1 | 3 7 2 2 | 8 19 | (-) 440 | -0.039261 | | 3 1 1 1 | 4 7 2 2 | 9 19 | (-) 441 | -0.029001 | | 3 1 2 2 | 5 10 1 1 | 9 20 | (+) 1091 | -0.025756 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9802 Printed all single excitations greater than 0.198517 Printed all double excitations greater than 0.024313 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.7293 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4553 % Double Excitation Contribution (+/-): 0.4472 % / 1.0974 % ||T1||/||T2|| : 7.9837 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 6 | | 0.898788 | | 3 1 | 2 2 | 7 | | 0.388425 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 4 9 1 1 | 4 9 | (-) 196 | 0.027814 | | 3 1 1 1 | 5 9 1 1 | 5 9 | (-) 197 | -0.033464 | | 3 1 1 1 | 1 9 2 1 | 6 9 | (-) 198 | -0.025672 | | 3 1 1 1 | 4 9 2 1 | 9 9 | (-) 201 | 0.027415 | | 3 1 1 1 | 5 9 2 1 | 10 9 | (+) 202 | 0.026493 | | 3 1 1 1 | 5 9 2 1 | 10 9 | (-) 202 | -0.033701 | | 4 1 2 1 | 1 9 1 1 | 11 9 | (-) 203 | -0.025725 | | 1 1 3 1 | 10 8 1 1 | 22 8 | (-) 190 | -0.032502 | | 3 2 2 1 | 2 3 1 2 | 6 8 | (+) 920 | -0.027660 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9830 Printed all single excitations greater than 0.198449 Printed all double excitations greater than 0.024857 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.9596 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5738 % Double Excitation Contribution (+/-): 0.3424 % / 1.0838 % ||T1||/||T2|| : 8.3136 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 | 13 | | -0.336455 | | 1 3 | 2 1 | 14 | | 0.860301 | | 1 3 | 3 1 | 15 | | 0.293930 | +-----------------------------------------------------------------------------+ | 4 1 2 1 | 2 8 1 2 | 12 20 | (-) 468 | 0.024451 | | 1 1 3 1 | 1 8 1 2 | 13 20 | (-) 469 | -0.030750 | | 1 1 3 1 | 5 8 1 2 | 17 20 | (-) 473 | 0.031101 | | 1 1 3 1 | 6 8 1 2 | 18 20 | (-) 474 | -0.037564 | | 1 1 3 1 | 7 8 1 2 | 19 20 | (-) 475 | -0.028871 | | 2 1 3 2 | 1 10 1 1 | 10 20 | (+) 1092 | -0.024064 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9721 Printed all single excitations greater than 0.198569 Printed all double excitations greater than 0.023885 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1066 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 0.3513274747 9.5601068972 2 0.3528289010 9.6009627859 3 0.4565085801 12.4222303684 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -106.666450560156832 @@ 4 2 -106.664949133829126 @@ 4 3 -106.561269454738593 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.5601 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.3420 % Double Excitation Contribution : 4.6580 % ||T1||/||T2|| : 4.5242 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 | 10 | | 0.637260 | | 2 3 | 2 1 | 11 | | 0.248643 | | 3 2 | 1 1 | 5 | | 0.637256 | | 3 2 | 2 1 | 6 | | 0.248642 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 4 12 1 1 | 8 12 | 738 | -0.049948 | | 3 1 2 1 | 5 12 1 1 | 9 12 | 739 | 0.058406 | | 2 1 3 1 | 5 12 1 1 | 14 12 | 744 | 0.047213 | | 2 1 3 1 | 2 12 1 2 | 11 24 | 909 | 0.047213 | | 4 2 1 2 | 1 1 1 1 | 1 25 | 913 | -0.049948 | | 4 2 1 2 | 2 1 1 1 | 2 25 | 914 | 0.058406 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9758 Printed all single excitations greater than 0.195286 Printed all double excitations greater than 0.043165 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.6010 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.6054 % Double Excitation Contribution : 4.3946 % ||T1||/||T2|| : 4.6643 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 | 10 | | 0.638272 | | 2 3 | 2 1 | 11 | | 0.248521 | | 3 2 | 1 1 | 5 | | -0.638278 | | 3 2 | 2 1 | 6 | | -0.248524 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 4 12 1 1 | 8 12 | 738 | 0.048291 | | 3 1 2 1 | 5 12 1 1 | 9 12 | 739 | -0.057708 | | 2 1 3 1 | 5 12 1 1 | 14 12 | 744 | -0.047036 | | 2 1 3 1 | 2 12 1 2 | 11 24 | 909 | 0.047036 | | 4 2 1 2 | 1 1 1 1 | 1 25 | 913 | -0.048290 | | 4 2 1 2 | 2 1 1 1 | 2 25 | 914 | 0.057708 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9768 Printed all single excitations greater than 0.195556 Printed all double excitations greater than 0.041926 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.4222 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.3888 % Double Excitation Contribution : 4.6112 % ||T1||/||T2|| : 4.5482 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 | 10 | | -0.258437 | | 2 3 | 2 1 | 11 | | 0.634970 | | 3 2 | 1 1 | 5 | | -0.258502 | | 3 2 | 2 1 | 6 | | 0.635132 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 3 1 2 | 1 15 | 773 | 0.057564 | | 3 1 2 1 | 1 3 1 2 | 5 15 | 777 | -0.048976 | | 3 1 2 1 | 2 3 1 2 | 6 15 | 778 | 0.046642 | | 2 1 3 1 | 5 2 1 2 | 14 14 | 772 | -0.055300 | | 4 2 1 2 | 2 3 1 1 | 2 27 | 942 | -0.048964 | | 4 2 1 2 | 1 3 2 1 | 3 27 | 943 | 0.046629 | | 3 2 2 2 | 3 3 1 1 | 7 27 | 947 | -0.055287 | | 3 2 2 2 | 4 3 1 1 | 8 27 | 948 | 0.057549 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9809 Printed all single excitations greater than 0.195334 Printed all double excitations greater than 0.042947 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 2118 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 0.3471808591 9.4472717483 2 0.3521395421 9.5822043767 3 0.4522863299 12.3073370950 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -106.670597175705325 @@ 4 2 -106.665638492702229 @@ 4 3 -106.565491704974434 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.4473 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6395 % Double Excitation Contribution (+/-): 0.2957 % / 1.0647 % ||T1||/||T2|| : 8.5150 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 | 10 | | 0.635338 | | 2 3 | 2 1 | 11 | | 0.275371 | | 3 2 | 1 1 | 5 | | 0.635339 | | 3 2 | 2 1 | 6 | | 0.275371 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 4 12 1 1 | 8 12 | (-) 738 | 0.023893 | | 3 1 2 1 | 5 12 1 1 | 9 12 | (-) 739 | -0.028660 | | 4 2 1 2 | 1 1 1 1 | 1 25 | (-) 913 | 0.023893 | | 4 2 1 2 | 2 1 1 1 | 2 25 | (-) 914 | -0.028660 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9807 Printed all single excitations greater than 0.198635 Printed all double excitations greater than 0.023328 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.5822 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5525 % Double Excitation Contribution (+/-): 0.3112 % / 1.1364 % ||T1||/||T2|| : 8.2513 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 | 10 | | -0.646355 | | 2 3 | 2 1 | 11 | | -0.255654 | | 3 2 | 1 1 | 5 | | 0.646355 | | 3 2 | 2 1 | 6 | | 0.255654 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 4 12 1 1 | 8 12 | (-) 738 | 0.025190 | | 3 1 2 1 | 5 12 1 1 | 9 12 | (-) 739 | -0.029547 | | 4 2 1 2 | 1 1 1 1 | 1 25 | (-) 913 | -0.025190 | | 4 2 1 2 | 2 1 1 1 | 2 25 | (-) 914 | 0.029547 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9845 Printed all single excitations greater than 0.198547 Printed all double excitations greater than 0.024063 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.3073 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5986 % Double Excitation Contribution (+/-): 0.3159 % / 1.0855 % ||T1||/||T2|| : 8.3880 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 | 10 | | -0.289305 | | 2 3 | 2 1 | 11 | | 0.630770 | | 3 2 | 1 1 | 5 | | -0.289305 | | 3 2 | 2 1 | 6 | | 0.630769 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 3 1 2 | 1 15 | (-) 773 | -0.027827 | | 3 2 2 2 | 4 3 1 1 | 8 27 | (-) 948 | -0.027827 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9822 Printed all single excitations greater than 0.198594 Printed all double excitations greater than 0.023676 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 34 Number of t2 amplitudes : 1300 Total number of amplitudes in ccsd : 1334 Iter. 1: Coupled cluster RSTAR energy : -107.0177780348425074 Iter. 1: Coupled cluster CC3 energy : -107.0213706298658281 Iter. 2: Coupled cluster CC3 energy : -107.0209301239271014 Iter. 3: Coupled cluster CC3 energy : -107.0210178244612820 Iter. 4: Coupled cluster CC3 energy : -107.0210459765739301 Iter. 5: Coupled cluster CC3 energy : -107.0210510598404454 Iter. 6: Coupled cluster CC3 energy : -107.0210504408581045 Iter. 7: Coupled cluster CC3 energy : -107.0210503076770010 Iter. 8: Coupled cluster CC3 energy : -107.0210502933268941 Iter. 9: Coupled cluster CC3 energy : -107.0210502719122019 Iter. 10: Coupled cluster CC3 energy : -107.0210503053848043 Iter. 11: Coupled cluster CC3 energy : -107.0210503020917798 CC3 energy converged to within 0.10D-07 is -107.021050302092 Final 2-norm of the CC vector function: 5.73970069D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -106.8133825563 Total RSTAR energy: -107.0177780348 Total CC3 energy: -107.0210503021 +--------------------------------------------+ ! 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: 1334 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= 0.351327 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2476900325 6.7399886394 2 0.3397824344 9.2459503707 3 0.3526759565 9.5968009538 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -106.773360269587585 @@ 1 2 -106.681267867674947 @@ 1 3 -106.668374345595183 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.7400 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.2819 % Double Excitation Contribution : 8.7181 % ||T1||/||T2|| : 3.2358 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 13 | | 0.851589 | | 1 1 | 2 2 | 14 | | 0.335829 | | 1 1 | 3 2 | 15 | | -0.236597 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 4 1 2 2 | 16 13 | 133 | -0.066749 | | 1 1 1 1 | 8 1 2 2 | 20 13 | 203 | 0.065026 | | 2 1 2 1 | 1 1 1 2 | 25 13 | 313 | -0.060425 | | 2 1 2 1 | 2 1 1 2 | 26 13 | 338 | -0.096610 | | 2 1 2 1 | 3 1 1 2 | 27 13 | 364 | 0.095926 | | 3 1 3 1 | 1 1 1 2 | 30 13 | 448 | -0.060425 | | 3 1 3 1 | 2 1 1 2 | 31 13 | 478 | -0.096610 | | 3 1 3 1 | 3 1 1 2 | 32 13 | 509 | 0.095926 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9731 Printed all single excitations greater than 0.191083 Printed all double excitations greater than 0.059053 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.2460 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.0592 % Double Excitation Contribution : 7.9408 % ||T1||/||T2|| : 3.4049 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 13 | | 0.282507 | | 1 1 | 2 2 | 14 | | -0.849814 | | 1 1 | 3 2 | 15 | | -0.265920 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 8 2 2 2 | 20 14 | 204 | -0.065519 | | 2 1 2 1 | 2 2 1 2 | 26 14 | 339 | 0.081897 | | 2 1 2 1 | 3 2 1 2 | 27 14 | 365 | -0.090899 | | 3 1 3 1 | 2 2 1 2 | 31 14 | 479 | 0.081897 | | 3 1 3 1 | 3 2 1 2 | 32 14 | 510 | -0.090899 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9523 Printed all single excitations greater than 0.191895 Printed all double excitations greater than 0.056359 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.5968 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.1133 % Double Excitation Contribution : 6.8867 % ||T1||/||T2|| : 3.6771 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 | 25 | | -0.628759 | | 2 2 | 2 1 | 26 | | -0.247900 | | 3 3 | 1 1 | 30 | | 0.628759 | | 3 3 | 2 1 | 31 | | 0.247900 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 2 1 1 1 | 26 25 | 350 | 0.083993 | | 2 2 2 2 | 3 1 1 1 | 27 25 | 376 | -0.078348 | | 3 2 3 2 | 3 1 1 1 | 32 25 | 521 | -0.058952 | | 3 2 3 2 | 1 3 1 1 | 30 27 | 462 | 0.058952 | | 3 3 3 3 | 2 1 1 1 | 31 30 | 495 | -0.083993 | | 3 3 3 3 | 3 1 1 1 | 32 30 | 526 | 0.078348 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9731 Printed all single excitations greater than 0.192990 Printed all double excitations greater than 0.052485 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= 0.352676 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.247686 6.739887 2 0.339785 9.246013 3 0.352678 9.596846 Converged root to diff. -0.000002 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 3 -106.668372690973143 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.7399 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.2769 % Double Excitation Contribution : 8.7231 % ||T1||/||T2|| : 3.2348 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 13 | | 0.851568 | | 1 1 | 2 2 | 14 | | 0.335804 | | 1 1 | 3 2 | 15 | | -0.236606 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 4 1 2 2 | 16 13 | 133 | -0.066781 | | 1 1 1 1 | 8 1 2 2 | 20 13 | 203 | 0.065029 | | 2 1 2 1 | 1 1 1 2 | 25 13 | 313 | -0.060456 | | 2 1 2 1 | 2 1 1 2 | 26 13 | 338 | -0.096648 | | 2 1 2 1 | 3 1 1 2 | 27 13 | 364 | 0.095951 | | 3 1 3 1 | 1 1 1 2 | 30 13 | 448 | -0.060456 | | 3 1 3 1 | 2 1 1 2 | 31 13 | 478 | -0.096648 | | 3 1 3 1 | 3 1 1 2 | 32 13 | 509 | 0.095951 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9731 Printed all single excitations greater than 0.191078 Printed all double excitations greater than 0.059070 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.2460 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.0591 % Double Excitation Contribution : 7.9409 % ||T1||/||T2|| : 3.4049 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 13 | | 0.282489 | | 1 1 | 2 2 | 14 | | -0.849820 | | 1 1 | 3 2 | 15 | | -0.265917 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 8 2 2 2 | 20 14 | 204 | -0.065520 | | 2 1 2 1 | 2 2 1 2 | 26 14 | 339 | 0.081895 | | 2 1 2 1 | 3 2 1 2 | 27 14 | 365 | -0.090898 | | 3 1 3 1 | 2 2 1 2 | 31 14 | 479 | 0.081895 | | 3 1 3 1 | 3 2 1 2 | 32 14 | 510 | -0.090898 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9523 Printed all single excitations greater than 0.191895 Printed all double excitations greater than 0.056359 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.5968 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.1133 % Double Excitation Contribution : 6.8867 % ||T1||/||T2|| : 3.6771 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 | 25 | | -0.628759 | | 2 2 | 2 1 | 26 | | -0.247900 | | 3 3 | 1 1 | 30 | | 0.628759 | | 3 3 | 2 1 | 31 | | 0.247900 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 2 1 1 1 | 26 25 | 350 | 0.083993 | | 2 2 2 2 | 3 1 1 1 | 27 25 | 376 | -0.078348 | | 3 2 3 2 | 3 1 1 1 | 32 25 | 521 | -0.058952 | | 3 2 3 2 | 1 3 1 1 | 30 27 | 462 | 0.058952 | | 3 3 3 3 | 2 1 1 1 | 31 30 | 495 | -0.083993 | | 3 3 3 3 | 3 1 1 1 | 32 30 | 526 | 0.078348 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9731 Printed all single excitations greater than 0.192990 Printed all double excitations greater than 0.052485 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= 0.339785 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.247727 6.740984 2 0.339801 9.246446 Converged root to diff. -0.000016 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -106.681249657571399 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.7410 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.3240 % Double Excitation Contribution : 8.6760 % ||T1||/||T2|| : 3.2444 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 13 | | 0.851753 | | 1 1 | 2 2 | 14 | | 0.336018 | | 1 1 | 3 2 | 15 | | -0.236600 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 4 1 2 2 | 16 13 | 133 | -0.066555 | | 1 1 1 1 | 8 1 2 2 | 20 13 | 203 | 0.065036 | | 2 1 2 1 | 1 1 1 2 | 25 13 | 313 | -0.060130 | | 2 1 2 1 | 2 1 1 2 | 26 13 | 338 | -0.096256 | | 2 1 2 1 | 3 1 1 2 | 27 13 | 364 | 0.095694 | | 3 1 3 1 | 1 1 1 2 | 30 13 | 448 | -0.060130 | | 3 1 3 1 | 2 1 1 2 | 31 13 | 478 | -0.096256 | | 3 1 3 1 | 3 1 1 2 | 32 13 | 509 | 0.095694 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9732 Printed all single excitations greater than 0.191127 Printed all double excitations greater than 0.058910 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.2464 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.0929 % Double Excitation Contribution : 7.9071 % ||T1||/||T2|| : 3.4128 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 13 | | 0.282693 | | 1 1 | 2 2 | 14 | | -0.849921 | | 1 1 | 3 2 | 15 | | -0.266023 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 8 2 2 2 | 20 14 | 204 | -0.065531 | | 2 1 2 1 | 2 2 1 2 | 26 14 | 339 | 0.081615 | | 2 1 2 1 | 3 2 1 2 | 27 14 | 365 | -0.090704 | | 3 1 3 1 | 2 2 1 2 | 31 14 | 479 | 0.081615 | | 3 1 3 1 | 3 2 1 2 | 32 14 | 510 | -0.090704 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9524 Printed all single excitations greater than 0.191930 Printed all double excitations greater than 0.056239 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.247727 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.248020 6.748962 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.248020 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.248020 6.748969 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 -106.773030239970652 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.7490 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.6307 % Double Excitation Contribution : 8.3693 % ||T1||/||T2|| : 3.3088 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 13 | | 0.852989 | | 1 1 | 2 2 | 14 | | 0.337050 | | 1 1 | 3 2 | 15 | | -0.236718 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 4 1 2 2 | 16 13 | 133 | -0.065147 | | 1 1 1 1 | 8 1 2 2 | 20 13 | 203 | 0.065143 | | 2 1 2 1 | 1 1 1 2 | 25 13 | 313 | -0.057935 | | 2 1 2 1 | 2 1 1 2 | 26 13 | 338 | -0.093630 | | 2 1 2 1 | 3 1 1 2 | 27 13 | 364 | 0.093978 | | 3 1 3 1 | 1 1 1 2 | 30 13 | 448 | -0.057935 | | 3 1 3 1 | 2 1 1 2 | 31 13 | 478 | -0.093630 | | 3 1 3 1 | 3 1 1 2 | 32 13 | 509 | 0.093978 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9735 Printed all single excitations greater than 0.191448 Printed all double excitations greater than 0.057859 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 2634 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= 0.340246 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2461889272 6.6991414852 2 0.3352635434 9.1229850904 3 0.3429616274 9.3324606134 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -106.774861374930410 @@ 1 2 -106.685786758716716 @@ 1 3 -106.678088674656351 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.6991 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.5166 % Double Excitation Contribution (+/-): 1.2261 % / 2.2573 % ||T1||/||T2|| : 5.2638 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 13 | | 0.868928 | | 1 1 | 2 2 | 14 | | 0.360279 | | 1 1 | 3 2 | 15 | | -0.239194 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 2 1 1 2 | 26 13 | (+) 338 | -0.043515 | | 2 1 2 1 | 2 1 1 2 | 26 13 | (-) 338 | -0.049633 | | 2 1 2 1 | 3 1 1 2 | 27 13 | (+) 364 | 0.042026 | | 2 1 2 1 | 3 1 1 2 | 27 13 | (-) 364 | 0.048913 | | 3 1 3 1 | 2 1 1 2 | 31 13 | (+) 478 | -0.043515 | | 3 1 3 1 | 2 1 1 2 | 31 13 | (-) 478 | -0.049633 | | 3 1 3 1 | 3 1 1 2 | 32 13 | (+) 509 | 0.042026 | | 3 1 3 1 | 3 1 1 2 | 32 13 | (-) 509 | 0.048913 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9793 Printed all single excitations greater than 0.196486 Printed all double excitations greater than 0.037328 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.1230 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9776 % Double Excitation Contribution (+/-): 1.1385 % / 1.8839 % ||T1||/||T2|| : 5.6644 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 13 | | 0.282842 | | 1 1 | 2 2 | 14 | | -0.846621 | | 1 1 | 3 2 | 15 | | -0.294706 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 2 2 1 2 | 26 14 | (+) 339 | 0.037645 | | 2 1 2 1 | 2 2 1 2 | 26 14 | (-) 339 | 0.040020 | | 2 1 2 1 | 3 2 1 2 | 27 14 | (+) 365 | -0.037962 | | 2 1 2 1 | 3 2 1 2 | 27 14 | (-) 365 | -0.045140 | | 3 1 3 1 | 2 2 1 2 | 31 14 | (+) 479 | 0.037645 | | 3 1 3 1 | 2 2 1 2 | 31 14 | (-) 479 | 0.040020 | | 3 1 3 1 | 3 2 1 2 | 32 14 | (+) 510 | -0.037962 | | 3 1 3 1 | 3 2 1 2 | 32 14 | (-) 510 | -0.045140 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9469 Printed all single excitations greater than 0.196954 Printed all double excitations greater than 0.034770 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.3325 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8311 % Double Excitation Contribution (+/-): 0.9042 % / 1.2648 % ||T1||/||T2|| : 6.7161 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 | 25 | | 0.601275 | | 2 2 | 2 1 | 26 | | 0.292368 | | 3 3 | 1 1 | 30 | | 0.601275 | | 3 3 | 2 1 | 31 | | 0.292368 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 3 1 1 1 | 27 25 | (-) 376 | 0.032155 | | 3 2 3 2 | 1 1 1 1 | 30 25 | (+) 460 | -0.034031 | | 3 2 3 2 | 2 1 1 1 | 31 25 | (+) 490 | -0.032784 | | 3 2 3 2 | 1 2 1 1 | 30 26 | (+) 461 | -0.032784 | | 3 3 3 3 | 3 1 1 1 | 32 30 | (-) 526 | 0.032155 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9484 Printed all single excitations greater than 0.197819 Printed all double excitations greater than 0.029455 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= 0.342962 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.246172 6.698685 2 0.335256 9.122791 3 0.342979 9.332936 Converged root to diff. -0.000017 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 3 -106.678071196292237 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.6987 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.5120 % Double Excitation Contribution (+/-): 1.2277 % / 2.2603 % ||T1||/||T2|| : 5.2602 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 13 | | 0.868924 | | 1 1 | 2 2 | 14 | | 0.360217 | | 1 1 | 3 2 | 15 | | -0.239217 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 2 1 1 2 | 26 13 | (+) 338 | -0.043554 | | 2 1 2 1 | 2 1 1 2 | 26 13 | (-) 338 | -0.049679 | | 2 1 2 1 | 3 1 1 2 | 27 13 | (+) 364 | 0.042047 | | 2 1 2 1 | 3 1 1 2 | 27 13 | (-) 364 | 0.048945 | | 3 1 3 1 | 2 1 1 2 | 31 13 | (+) 478 | -0.043554 | | 3 1 3 1 | 2 1 1 2 | 31 13 | (-) 478 | -0.049679 | | 3 1 3 1 | 3 1 1 2 | 32 13 | (+) 509 | 0.042047 | | 3 1 3 1 | 3 1 1 2 | 32 13 | (-) 509 | 0.048945 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9793 Printed all single excitations greater than 0.196481 Printed all double excitations greater than 0.037353 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.1228 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9741 % Double Excitation Contribution (+/-): 1.1400 % / 1.8859 % ||T1||/||T2|| : 5.6611 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 13 | | 0.282813 | | 1 1 | 2 2 | 14 | | -0.846646 | | 1 1 | 3 2 | 15 | | -0.294699 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 2 2 1 2 | 26 14 | (+) 339 | 0.037676 | | 2 1 2 1 | 2 2 1 2 | 26 14 | (-) 339 | 0.040053 | | 2 1 2 1 | 3 2 1 2 | 27 14 | (+) 365 | -0.037985 | | 2 1 2 1 | 3 2 1 2 | 27 14 | (-) 365 | -0.045161 | | 3 1 3 1 | 2 2 1 2 | 31 14 | (+) 479 | 0.037676 | | 3 1 3 1 | 2 2 1 2 | 31 14 | (-) 479 | 0.040053 | | 3 1 3 1 | 3 2 1 2 | 32 14 | (+) 510 | -0.037985 | | 3 1 3 1 | 3 2 1 2 | 32 14 | (-) 510 | -0.045161 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9469 Printed all single excitations greater than 0.196951 Printed all double excitations greater than 0.034790 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.3329 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8312 % Double Excitation Contribution (+/-): 0.9042 % / 1.2646 % ||T1||/||T2|| : 6.7163 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 | 25 | | 0.601331 | | 2 2 | 2 1 | 26 | | 0.292393 | | 3 3 | 1 1 | 30 | | 0.601331 | | 3 3 | 2 1 | 31 | | 0.292393 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 3 1 1 1 | 27 25 | (-) 376 | 0.032157 | | 3 2 3 2 | 1 1 1 1 | 30 25 | (+) 460 | -0.034033 | | 3 2 3 2 | 2 1 1 1 | 31 25 | (+) 490 | -0.032787 | | 3 2 3 2 | 1 2 1 1 | 30 26 | (+) 461 | -0.032787 | | 3 3 3 3 | 3 1 1 1 | 32 30 | (-) 526 | 0.032157 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9485 Printed all single excitations greater than 0.197819 Printed all double excitations greater than 0.029454 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= 0.335256 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.246200 6.699430 2 0.335278 9.123377 Converged root to diff. -0.000022 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -106.685772369933446 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.6994 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.5250 % Double Excitation Contribution (+/-): 1.2223 % / 2.2527 % ||T1||/||T2|| : 5.2704 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 13 | | 0.868953 | | 1 1 | 2 2 | 14 | | 0.360339 | | 1 1 | 3 2 | 15 | | -0.239189 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 2 1 1 2 | 26 13 | (+) 338 | -0.043430 | | 2 1 2 1 | 2 1 1 2 | 26 13 | (-) 338 | -0.049556 | | 2 1 2 1 | 3 1 1 2 | 27 13 | (+) 364 | 0.041966 | | 2 1 2 1 | 3 1 1 2 | 27 13 | (-) 364 | 0.048865 | | 3 1 3 1 | 2 1 1 2 | 31 13 | (+) 478 | -0.043430 | | 3 1 3 1 | 2 1 1 2 | 31 13 | (-) 478 | -0.049556 | | 3 1 3 1 | 3 1 1 2 | 32 13 | (+) 509 | 0.041966 | | 3 1 3 1 | 3 1 1 2 | 32 13 | (-) 509 | 0.048865 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9793 Printed all single excitations greater than 0.196494 Printed all double excitations greater than 0.037283 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.1234 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9834 % Double Excitation Contribution (+/-): 1.1362 % / 1.8804 % ||T1||/||T2|| : 5.6701 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 13 | | 0.282970 | | 1 1 | 2 2 | 14 | | -0.846649 | | 1 1 | 3 2 | 15 | | -0.294735 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 2 2 1 2 | 26 14 | (+) 339 | 0.037598 | | 2 1 2 1 | 2 2 1 2 | 26 14 | (-) 339 | 0.039973 | | 2 1 2 1 | 3 2 1 2 | 27 14 | (+) 365 | -0.037928 | | 2 1 2 1 | 3 2 1 2 | 27 14 | (-) 365 | -0.045096 | | 3 1 3 1 | 2 2 1 2 | 31 14 | (+) 479 | 0.037598 | | 3 1 3 1 | 2 2 1 2 | 31 14 | (-) 479 | 0.039973 | | 3 1 3 1 | 3 2 1 2 | 32 14 | (+) 510 | -0.037928 | | 3 1 3 1 | 3 2 1 2 | 32 14 | (-) 510 | -0.045096 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9470 Printed all single excitations greater than 0.196960 Printed all double excitations greater than 0.034737 Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.246200 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.246438 6.705922 Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.246438 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.246441 6.705988 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 -106.774609769968620 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.7060 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.6652 % Double Excitation Contribution (+/-): 1.1623 % / 2.1724 % ||T1||/||T2|| : 5.3840 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 13 | | 0.869274 | | 1 1 | 2 2 | 14 | | 0.361390 | | 1 1 | 3 2 | 15 | | -0.238978 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 2 1 1 2 | 26 13 | (+) 338 | -0.042038 | | 2 1 2 1 | 2 1 1 2 | 26 13 | (-) 338 | -0.048236 | | 2 1 2 1 | 3 1 1 2 | 27 13 | (+) 364 | 0.041064 | | 2 1 2 1 | 3 1 1 2 | 27 13 | (-) 364 | 0.047986 | | 3 1 3 1 | 2 1 1 2 | 31 13 | (+) 478 | -0.042038 | | 3 1 3 1 | 2 1 1 2 | 31 13 | (-) 478 | -0.048236 | | 3 1 3 1 | 3 1 1 2 | 32 13 | (+) 509 | 0.041064 | | 3 1 3 1 | 3 1 1 2 | 32 13 | (-) 509 | 0.047986 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9795 Printed all single excitations greater than 0.196637 Printed all double excitations greater than 0.036523 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1176 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= 0.369954 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2804007255 7.6300918749 2 0.3223286407 8.7710084839 3 0.3720220232 10.1232342071 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -106.740649576571911 @@ 2 2 -106.698721661394302 @@ 2 3 -106.649028278919701 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.6301 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.0436 % Double Excitation Contribution : 7.9564 % ||T1||/||T2|| : 3.4012 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 | 11 | | 0.857325 | | 1 2 | 2 1 | 12 | | 0.340843 | | 1 2 | 3 1 | 13 | | -0.225366 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 4 1 2 | 5 16 | 365 | -0.062980 | | 2 1 1 1 | 1 4 2 2 | 6 16 | 366 | -0.103156 | | 2 1 1 1 | 2 4 2 2 | 7 16 | 367 | 0.104252 | | 2 1 1 1 | 3 4 2 2 | 8 16 | 368 | 0.057675 | | 1 1 2 1 | 1 4 1 2 | 11 16 | 371 | -0.089488 | | 1 1 2 1 | 2 4 1 2 | 12 16 | 372 | 0.087413 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9728 Printed all single excitations greater than 0.191879 Printed all double excitations greater than 0.056414 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.7710 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.7975 % Double Excitation Contribution : 8.2025 % ||T1||/||T2|| : 3.3454 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 6 | | 0.880451 | | 2 1 | 2 2 | 7 | | 0.353531 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 9 1 1 | 3 9 | 195 | -0.064450 | | 2 1 1 1 | 4 9 1 1 | 4 9 | 196 | -0.095440 | | 2 1 1 1 | 5 9 1 1 | 5 9 | 197 | 0.098455 | | 2 1 1 1 | 3 9 2 1 | 8 9 | 200 | -0.060238 | | 2 1 1 1 | 4 9 2 1 | 9 9 | 201 | -0.092945 | | 2 1 1 1 | 5 9 2 1 | 10 9 | 202 | 0.096409 | | 1 1 2 1 | 8 8 1 1 | 18 8 | 186 | -0.065878 | | 1 1 2 1 | 12 8 1 1 | 22 8 | 190 | 0.066083 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9764 Printed all single excitations greater than 0.191622 Printed all double excitations greater than 0.057280 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.1232 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.7512 % Double Excitation Contribution : 7.2488 % ||T1||/||T2|| : 3.5771 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 | 11 | | -0.288894 | | 1 2 | 2 1 | 12 | | 0.859527 | | 1 2 | 3 1 | 13 | | 0.272074 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 5 5 1 2 | 15 17 | 399 | -0.059677 | | 1 1 2 1 | 6 5 1 2 | 16 17 | 400 | -0.089226 | | 1 1 2 1 | 7 5 1 2 | 17 17 | 401 | 0.102706 | | 1 1 2 1 | 8 5 1 2 | 18 17 | 402 | 0.058490 | | 1 1 2 1 | 11 5 1 2 | 21 17 | 405 | -0.076349 | | 1 1 2 1 | 12 5 1 2 | 22 17 | 406 | 0.083287 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9667 Printed all single excitations greater than 0.192615 Printed all double excitations greater than 0.053847 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= 0.372022 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.280398 7.630027 2 0.322321 8.770794 3 0.372017 10.123106 Converged root to diff. 0.000005 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 3 -106.649033008358359 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.6300 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.0378 % Double Excitation Contribution : 7.9622 % ||T1||/||T2|| : 3.3999 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 | 11 | | 0.857304 | | 1 2 | 2 1 | 12 | | 0.340826 | | 1 2 | 3 1 | 13 | | -0.225360 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 4 1 2 | 5 16 | 365 | -0.063020 | | 2 1 1 1 | 1 4 2 2 | 6 16 | 366 | -0.103199 | | 2 1 1 1 | 2 4 2 2 | 7 16 | 367 | 0.104278 | | 2 1 1 1 | 3 4 2 2 | 8 16 | 368 | 0.057686 | | 1 1 2 1 | 1 4 1 2 | 11 16 | 371 | -0.089531 | | 1 1 2 1 | 2 4 1 2 | 12 16 | 372 | 0.087439 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9728 Printed all single excitations greater than 0.191873 Printed all double excitations greater than 0.056435 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.7708 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.7914 % Double Excitation Contribution : 8.2086 % ||T1||/||T2|| : 3.3440 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 6 | | 0.880416 | | 2 1 | 2 2 | 7 | | 0.353524 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 9 1 1 | 3 9 | 195 | -0.064493 | | 2 1 1 1 | 4 9 1 1 | 4 9 | 196 | -0.095489 | | 2 1 1 1 | 5 9 1 1 | 5 9 | 197 | 0.098486 | | 2 1 1 1 | 3 9 2 1 | 8 9 | 200 | -0.060283 | | 2 1 1 1 | 4 9 2 1 | 9 9 | 201 | -0.092997 | | 2 1 1 1 | 5 9 2 1 | 10 9 | 202 | 0.096444 | | 1 1 2 1 | 8 8 1 1 | 18 8 | 186 | -0.065910 | | 1 1 2 1 | 12 8 1 1 | 22 8 | 190 | 0.066094 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9764 Printed all single excitations greater than 0.191616 Printed all double excitations greater than 0.057301 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.1231 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.7465 % Double Excitation Contribution : 7.2535 % ||T1||/||T2|| : 3.5758 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 | 11 | | -0.288886 | | 1 2 | 2 1 | 12 | | 0.859517 | | 1 2 | 3 1 | 13 | | 0.272048 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 5 5 1 2 | 15 17 | 399 | -0.059715 | | 1 1 2 1 | 6 5 1 2 | 16 17 | 400 | -0.089264 | | 1 1 2 1 | 7 5 1 2 | 17 17 | 401 | 0.102728 | | 1 1 2 1 | 8 5 1 2 | 18 17 | 402 | 0.058491 | | 1 1 2 1 | 11 5 1 2 | 21 17 | 405 | -0.076391 | | 1 1 2 1 | 12 5 1 2 | 22 17 | 406 | 0.083317 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9667 Printed all single excitations greater than 0.192610 Printed all double excitations greater than 0.053865 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= 0.322321 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.280454 7.631539 2 0.322425 8.773623 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= 0.322425 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.280454 7.631540 2 0.322425 8.773625 Converged root to diff. -0.000000 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -106.698625520593581 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.6315 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.1625 % Double Excitation Contribution : 7.8375 % ||T1||/||T2|| : 3.4292 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 | 11 | | 0.857900 | | 1 2 | 2 1 | 12 | | 0.341057 | | 1 2 | 3 1 | 13 | | -0.225465 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 4 1 2 | 5 16 | 365 | -0.062198 | | 2 1 1 1 | 1 4 2 2 | 6 16 | 366 | -0.102220 | | 2 1 1 1 | 2 4 2 2 | 7 16 | 367 | 0.103624 | | 2 1 1 1 | 3 4 2 2 | 8 16 | 368 | 0.057767 | | 1 1 2 1 | 1 4 1 2 | 11 16 | 371 | -0.088400 | | 1 1 2 1 | 2 4 1 2 | 12 16 | 372 | 0.086704 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9731 Printed all single excitations greater than 0.192003 Printed all double excitations greater than 0.055991 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.7736 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.9369 % Double Excitation Contribution : 8.0631 % ||T1||/||T2|| : 3.3767 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 6 | | 0.881174 | | 2 1 | 2 2 | 7 | | 0.353650 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 9 1 1 | 3 9 | 195 | -0.063462 | | 2 1 1 1 | 4 9 1 1 | 4 9 | 196 | -0.094181 | | 2 1 1 1 | 5 9 1 1 | 5 9 | 197 | 0.097626 | | 2 1 1 1 | 3 9 2 1 | 8 9 | 200 | -0.059156 | | 2 1 1 1 | 4 9 2 1 | 9 9 | 201 | -0.091647 | | 2 1 1 1 | 5 9 2 1 | 10 9 | 202 | 0.095568 | | 1 1 2 1 | 8 8 1 1 | 18 8 | 186 | -0.065171 | | 1 1 2 1 | 12 8 1 1 | 22 8 | 190 | 0.066145 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9765 Printed all single excitations greater than 0.191767 Printed all double excitations greater than 0.056791 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.280454 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.280497 7.632723 Converged root to diff. -0.000043 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 1 -106.740552873699158 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.6327 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.2603 % Double Excitation Contribution : 7.7397 % ||T1||/||T2|| : 3.4526 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 | 11 | | 0.858332 | | 1 2 | 2 1 | 12 | | 0.341327 | | 1 2 | 3 1 | 13 | | -0.225519 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 4 1 2 | 5 16 | 365 | -0.061554 | | 2 1 1 1 | 1 4 2 2 | 6 16 | 366 | -0.101445 | | 2 1 1 1 | 2 4 2 2 | 7 16 | 367 | 0.103100 | | 2 1 1 1 | 3 4 2 2 | 8 16 | 368 | 0.057829 | | 1 1 2 1 | 1 4 1 2 | 11 16 | 371 | -0.087497 | | 1 1 2 1 | 2 4 1 2 | 12 16 | 372 | 0.086111 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9733 Printed all single excitations greater than 0.192104 Printed all double excitations greater than 0.055641 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 2328 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= 0.366009 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2780686228 7.5666321318 2 0.3204061978 8.7186961528 3 0.3684674265 10.0265087120 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -106.742981679287993 @@ 2 2 -106.700644104248227 @@ 2 3 -106.652582875567205 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.5666 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.2984 % Double Excitation Contribution (+/-): 0.7435 % / 1.9581 % ||T1||/||T2|| : 6.0013 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 | 11 | | 0.869216 | | 1 2 | 2 1 | 12 | | 0.371736 | | 1 2 | 3 1 | 13 | | -0.224763 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 4 2 2 | 6 16 | (-) 366 | 0.049041 | | 2 1 1 1 | 2 4 2 2 | 7 16 | (-) 367 | -0.051483 | | 1 1 2 1 | 1 4 1 2 | 11 16 | (+) 371 | -0.039780 | | 1 1 2 1 | 1 4 1 2 | 11 16 | (-) 371 | 0.045597 | | 1 1 2 1 | 2 4 1 2 | 12 16 | (+) 372 | 0.038345 | | 1 1 2 1 | 2 4 1 2 | 12 16 | (-) 372 | -0.044371 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9780 Printed all single excitations greater than 0.197280 Printed all double excitations greater than 0.032873 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.7187 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9652 % Double Excitation Contribution (+/-): 0.9798 % / 2.0550 % ||T1||/||T2|| : 5.6525 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 6 | | 0.894226 | | 2 1 | 2 2 | 7 | | 0.381438 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 4 9 1 1 | 4 9 | (-) 196 | 0.046430 | | 2 1 1 1 | 5 9 1 1 | 5 9 | (+) 197 | 0.041088 | | 2 1 1 1 | 5 9 1 1 | 5 9 | (-) 197 | -0.049008 | | 2 1 1 1 | 4 9 2 1 | 9 9 | (+) 201 | -0.042989 | | 2 1 1 1 | 4 9 2 1 | 9 9 | (-) 201 | 0.047099 | | 2 1 1 1 | 5 9 2 1 | 10 9 | (+) 202 | 0.042645 | | 2 1 1 1 | 5 9 2 1 | 10 9 | (-) 202 | -0.048901 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9796 Printed all single excitations greater than 0.196942 Printed all double excitations greater than 0.034842 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.0265 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.5075 % Double Excitation Contribution (+/-): 0.6728 % / 1.8198 % ||T1||/||T2|| : 6.2546 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 | 11 | | -0.322752 | | 1 2 | 2 1 | 12 | | 0.861414 | | 1 2 | 3 1 | 13 | | 0.286568 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 6 5 1 2 | 16 17 | (-) 400 | 0.044258 | | 1 1 2 1 | 7 5 1 2 | 17 17 | (-) 401 | -0.048270 | | 1 1 2 1 | 11 5 1 2 | 21 17 | (+) 405 | -0.033816 | | 1 1 2 1 | 11 5 1 2 | 21 17 | (-) 405 | 0.038078 | | 1 1 2 1 | 12 5 1 2 | 22 17 | (+) 406 | 0.034656 | | 1 1 2 1 | 12 5 1 2 | 22 17 | (-) 406 | -0.042057 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9686 Printed all single excitations greater than 0.197492 Printed all double excitations greater than 0.031575 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= 0.368467 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.278089 7.567177 2 0.320397 8.718447 3 0.368486 10.027011 Converged root to diff. -0.000018 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 3 -106.652564416957659 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.5672 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.2984 % Double Excitation Contribution (+/-): 0.7435 % / 1.9581 % ||T1||/||T2|| : 6.0013 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 | 11 | | 0.869211 | | 1 2 | 2 1 | 12 | | 0.371747 | | 1 2 | 3 1 | 13 | | -0.224759 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 4 2 2 | 6 16 | (-) 366 | 0.049040 | | 2 1 1 1 | 2 4 2 2 | 7 16 | (-) 367 | -0.051483 | | 1 1 2 1 | 1 4 1 2 | 11 16 | (+) 371 | -0.039780 | | 1 1 2 1 | 1 4 1 2 | 11 16 | (-) 371 | 0.045597 | | 1 1 2 1 | 2 4 1 2 | 12 16 | (+) 372 | 0.038345 | | 1 1 2 1 | 2 4 1 2 | 12 16 | (-) 372 | -0.044371 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9780 Printed all single excitations greater than 0.197280 Printed all double excitations greater than 0.032873 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.7184 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9621 % Double Excitation Contribution (+/-): 0.9809 % / 2.0570 % ||T1||/||T2|| : 5.6496 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 6 | | 0.894204 | | 2 1 | 2 2 | 7 | | 0.381444 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 4 9 1 1 | 4 9 | (-) 196 | 0.046465 | | 2 1 1 1 | 5 9 1 1 | 5 9 | (+) 197 | 0.041110 | | 2 1 1 1 | 5 9 1 1 | 5 9 | (-) 197 | -0.049031 | | 2 1 1 1 | 4 9 2 1 | 9 9 | (+) 201 | -0.043019 | | 2 1 1 1 | 4 9 2 1 | 9 9 | (-) 201 | 0.047131 | | 2 1 1 1 | 5 9 2 1 | 10 9 | (+) 202 | 0.042666 | | 2 1 1 1 | 5 9 2 1 | 10 9 | (-) 202 | -0.048921 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9796 Printed all single excitations greater than 0.196939 Printed all double excitations greater than 0.034859 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.0270 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.5075 % Double Excitation Contribution (+/-): 0.6728 % / 1.8198 % ||T1||/||T2|| : 6.2546 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 | 11 | | -0.322767 | | 1 2 | 2 1 | 12 | | 0.861408 | | 1 2 | 3 1 | 13 | | 0.286572 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 6 5 1 2 | 16 17 | (-) 400 | 0.044257 | | 1 1 2 1 | 7 5 1 2 | 17 17 | (-) 401 | -0.048270 | | 1 1 2 1 | 11 5 1 2 | 21 17 | (+) 405 | -0.033816 | | 1 1 2 1 | 11 5 1 2 | 21 17 | (-) 405 | 0.038078 | | 1 1 2 1 | 12 5 1 2 | 22 17 | (+) 406 | 0.034656 | | 1 1 2 1 | 12 5 1 2 | 22 17 | (-) 406 | -0.042057 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9686 Printed all single excitations greater than 0.197492 Printed all double excitations greater than 0.031576 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= 0.320397 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.278083 7.567024 2 0.320473 8.720517 Converged root to diff. -0.000076 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -106.700577182384762 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.5670 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.3439 % Double Excitation Contribution (+/-): 0.7275 % / 1.9286 % ||T1||/||T2|| : 6.0538 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 | 11 | | 0.869398 | | 1 2 | 2 1 | 12 | | 0.371882 | | 1 2 | 3 1 | 13 | | -0.224770 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 4 2 2 | 6 16 | (-) 366 | 0.048567 | | 2 1 1 1 | 2 4 2 2 | 7 16 | (-) 367 | -0.051165 | | 1 1 2 1 | 1 4 1 2 | 11 16 | (+) 371 | -0.039207 | | 1 1 2 1 | 1 4 1 2 | 11 16 | (-) 371 | 0.045073 | | 1 1 2 1 | 2 4 1 2 | 12 16 | (+) 372 | 0.037972 | | 1 1 2 1 | 2 4 1 2 | 12 16 | (-) 372 | -0.044023 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9781 Printed all single excitations greater than 0.197326 Printed all double excitations greater than 0.032595 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.7205 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.0216 % Double Excitation Contribution (+/-): 0.9587 % / 2.0197 % ||T1||/||T2|| : 5.7074 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 6 | | 0.894511 | | 2 1 | 2 2 | 7 | | 0.381477 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 4 9 1 1 | 4 9 | (-) 196 | 0.045807 | | 2 1 1 1 | 5 9 1 1 | 5 9 | (+) 197 | 0.040675 | | 2 1 1 1 | 5 9 1 1 | 5 9 | (-) 197 | -0.048596 | | 2 1 1 1 | 4 9 2 1 | 9 9 | (+) 201 | -0.042308 | | 2 1 1 1 | 4 9 2 1 | 9 9 | (-) 201 | 0.046458 | | 2 1 1 1 | 5 9 2 1 | 10 9 | (+) 202 | 0.042212 | | 2 1 1 1 | 5 9 2 1 | 10 9 | (-) 202 | -0.048476 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9797 Printed all single excitations greater than 0.196999 Printed all double excitations greater than 0.034516 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.278083 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.278100 7.567477 Converged root to diff. -0.000017 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 1 -106.742950646479869 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.5675 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.3834 % Double Excitation Contribution (+/-): 0.7138 % / 1.9028 % ||T1||/||T2|| : 6.1006 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 | 11 | | 0.869492 | | 1 2 | 2 1 | 12 | | 0.372145 | | 1 2 | 3 1 | 13 | | -0.224732 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 4 2 2 | 6 16 | (-) 366 | 0.048147 | | 2 1 1 1 | 2 4 2 2 | 7 16 | (-) 367 | -0.050879 | | 1 1 2 1 | 1 4 1 2 | 11 16 | (+) 371 | -0.038706 | | 1 1 2 1 | 1 4 1 2 | 11 16 | (-) 371 | 0.044609 | | 1 1 2 1 | 2 4 1 2 | 12 16 | (+) 372 | 0.037645 | | 1 1 2 1 | 2 4 1 2 | 12 16 | (-) 372 | -0.043712 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9781 Printed all single excitations greater than 0.197366 Printed all double excitations greater than 0.032352 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1176 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= 0.369954 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2804007255 7.6300918749 2 0.3223286407 8.7710084839 3 0.3720220232 10.1232342071 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -106.740649576571911 @@ 3 2 -106.698721661394302 @@ 3 3 -106.649028278919701 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.6301 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.0436 % Double Excitation Contribution : 7.9564 % ||T1||/||T2|| : 3.4012 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 | 13 | | 0.857325 | | 1 3 | 2 1 | 14 | | 0.340843 | | 1 3 | 3 1 | 15 | | -0.225366 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 7 1 2 | 2 19 | 434 | -0.089488 | | 3 1 1 1 | 3 7 1 2 | 3 19 | 435 | 0.087413 | | 3 1 1 1 | 1 7 2 2 | 6 19 | 438 | -0.062980 | | 3 1 1 1 | 2 7 2 2 | 7 19 | 439 | -0.103156 | | 3 1 1 1 | 3 7 2 2 | 8 19 | 440 | 0.104252 | | 3 1 1 1 | 4 7 2 2 | 9 19 | 441 | 0.057675 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9728 Printed all single excitations greater than 0.191879 Printed all double excitations greater than 0.056414 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.7710 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.7975 % Double Excitation Contribution : 8.2025 % ||T1||/||T2|| : 3.3454 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 6 | | 0.880451 | | 3 1 | 2 2 | 7 | | 0.353531 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 3 9 1 1 | 3 9 | 195 | -0.060238 | | 3 1 1 1 | 4 9 1 1 | 4 9 | 196 | -0.092945 | | 3 1 1 1 | 5 9 1 1 | 5 9 | 197 | 0.096409 | | 3 1 1 1 | 3 9 2 1 | 8 9 | 200 | -0.064450 | | 3 1 1 1 | 4 9 2 1 | 9 9 | 201 | -0.095440 | | 3 1 1 1 | 5 9 2 1 | 10 9 | 202 | 0.098455 | | 1 1 3 1 | 6 8 1 1 | 18 8 | 186 | -0.065878 | | 1 1 3 1 | 10 8 1 1 | 22 8 | 190 | 0.066083 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9764 Printed all single excitations greater than 0.191622 Printed all double excitations greater than 0.057280 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.1232 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.7512 % Double Excitation Contribution : 7.2488 % ||T1||/||T2|| : 3.5771 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 | 13 | | -0.288894 | | 1 3 | 2 1 | 14 | | 0.859527 | | 1 3 | 3 1 | 15 | | 0.272074 | +-----------------------------------------------------------------------------+ | 4 1 2 1 | 2 8 1 2 | 12 20 | 468 | -0.076349 | | 1 1 3 1 | 1 8 1 2 | 13 20 | 469 | 0.083287 | | 1 1 3 1 | 4 8 1 2 | 16 20 | 472 | -0.059677 | | 1 1 3 1 | 5 8 1 2 | 17 20 | 473 | -0.089226 | | 1 1 3 1 | 6 8 1 2 | 18 20 | 474 | 0.102706 | | 1 1 3 1 | 7 8 1 2 | 19 20 | 475 | 0.058490 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9667 Printed all single excitations greater than 0.192615 Printed all double excitations greater than 0.053847 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= 0.372022 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.280398 7.630027 2 0.322321 8.770794 3 0.372017 10.123106 Converged root to diff. 0.000005 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 3 -106.649033008358359 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.6300 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.0378 % Double Excitation Contribution : 7.9622 % ||T1||/||T2|| : 3.3999 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 | 13 | | 0.857304 | | 1 3 | 2 1 | 14 | | 0.340826 | | 1 3 | 3 1 | 15 | | -0.225360 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 7 1 2 | 2 19 | 434 | -0.089531 | | 3 1 1 1 | 3 7 1 2 | 3 19 | 435 | 0.087439 | | 3 1 1 1 | 1 7 2 2 | 6 19 | 438 | -0.063020 | | 3 1 1 1 | 2 7 2 2 | 7 19 | 439 | -0.103199 | | 3 1 1 1 | 3 7 2 2 | 8 19 | 440 | 0.104278 | | 3 1 1 1 | 4 7 2 2 | 9 19 | 441 | 0.057686 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9728 Printed all single excitations greater than 0.191873 Printed all double excitations greater than 0.056435 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.7708 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.7914 % Double Excitation Contribution : 8.2086 % ||T1||/||T2|| : 3.3440 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 6 | | 0.880416 | | 3 1 | 2 2 | 7 | | 0.353524 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 3 9 1 1 | 3 9 | 195 | -0.060283 | | 3 1 1 1 | 4 9 1 1 | 4 9 | 196 | -0.092997 | | 3 1 1 1 | 5 9 1 1 | 5 9 | 197 | 0.096444 | | 3 1 1 1 | 3 9 2 1 | 8 9 | 200 | -0.064493 | | 3 1 1 1 | 4 9 2 1 | 9 9 | 201 | -0.095489 | | 3 1 1 1 | 5 9 2 1 | 10 9 | 202 | 0.098486 | | 1 1 3 1 | 6 8 1 1 | 18 8 | 186 | -0.065910 | | 1 1 3 1 | 10 8 1 1 | 22 8 | 190 | 0.066094 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9764 Printed all single excitations greater than 0.191616 Printed all double excitations greater than 0.057301 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.1231 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.7465 % Double Excitation Contribution : 7.2535 % ||T1||/||T2|| : 3.5758 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 | 13 | | -0.288886 | | 1 3 | 2 1 | 14 | | 0.859517 | | 1 3 | 3 1 | 15 | | 0.272048 | +-----------------------------------------------------------------------------+ | 4 1 2 1 | 2 8 1 2 | 12 20 | 468 | -0.076391 | | 1 1 3 1 | 1 8 1 2 | 13 20 | 469 | 0.083317 | | 1 1 3 1 | 4 8 1 2 | 16 20 | 472 | -0.059715 | | 1 1 3 1 | 5 8 1 2 | 17 20 | 473 | -0.089264 | | 1 1 3 1 | 6 8 1 2 | 18 20 | 474 | 0.102728 | | 1 1 3 1 | 7 8 1 2 | 19 20 | 475 | 0.058491 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9667 Printed all single excitations greater than 0.192610 Printed all double excitations greater than 0.053865 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= 0.322321 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.280454 7.631539 2 0.322425 8.773623 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= 0.322425 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.280454 7.631540 2 0.322425 8.773625 Converged root to diff. -0.000000 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -106.698625520593581 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.6315 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.1625 % Double Excitation Contribution : 7.8375 % ||T1||/||T2|| : 3.4292 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 | 13 | | 0.857900 | | 1 3 | 2 1 | 14 | | 0.341057 | | 1 3 | 3 1 | 15 | | -0.225465 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 7 1 2 | 2 19 | 434 | -0.088400 | | 3 1 1 1 | 3 7 1 2 | 3 19 | 435 | 0.086704 | | 3 1 1 1 | 1 7 2 2 | 6 19 | 438 | -0.062198 | | 3 1 1 1 | 2 7 2 2 | 7 19 | 439 | -0.102220 | | 3 1 1 1 | 3 7 2 2 | 8 19 | 440 | 0.103624 | | 3 1 1 1 | 4 7 2 2 | 9 19 | 441 | 0.057767 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9731 Printed all single excitations greater than 0.192003 Printed all double excitations greater than 0.055991 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.7736 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.9369 % Double Excitation Contribution : 8.0631 % ||T1||/||T2|| : 3.3767 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 6 | | 0.881174 | | 3 1 | 2 2 | 7 | | 0.353650 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 3 9 1 1 | 3 9 | 195 | -0.059156 | | 3 1 1 1 | 4 9 1 1 | 4 9 | 196 | -0.091647 | | 3 1 1 1 | 5 9 1 1 | 5 9 | 197 | 0.095568 | | 3 1 1 1 | 3 9 2 1 | 8 9 | 200 | -0.063462 | | 3 1 1 1 | 4 9 2 1 | 9 9 | 201 | -0.094181 | | 3 1 1 1 | 5 9 2 1 | 10 9 | 202 | 0.097626 | | 1 1 3 1 | 6 8 1 1 | 18 8 | 186 | -0.065171 | | 1 1 3 1 | 10 8 1 1 | 22 8 | 190 | 0.066145 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9765 Printed all single excitations greater than 0.191767 Printed all double excitations greater than 0.056791 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.280454 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.280497 7.632723 Converged root to diff. -0.000043 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 1 -106.740552873699158 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.6327 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.2603 % Double Excitation Contribution : 7.7397 % ||T1||/||T2|| : 3.4526 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 | 13 | | 0.858332 | | 1 3 | 2 1 | 14 | | 0.341327 | | 1 3 | 3 1 | 15 | | -0.225519 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 7 1 2 | 2 19 | 434 | -0.087497 | | 3 1 1 1 | 3 7 1 2 | 3 19 | 435 | 0.086111 | | 3 1 1 1 | 1 7 2 2 | 6 19 | 438 | -0.061554 | | 3 1 1 1 | 2 7 2 2 | 7 19 | 439 | -0.101445 | | 3 1 1 1 | 3 7 2 2 | 8 19 | 440 | 0.103100 | | 3 1 1 1 | 4 7 2 2 | 9 19 | 441 | 0.057829 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9733 Printed all single excitations greater than 0.192104 Printed all double excitations greater than 0.055641 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 2328 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= 0.366009 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2780686228 7.5666321318 2 0.3204061978 8.7186961528 3 0.3684674265 10.0265087120 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -106.742981679287993 @@ 3 2 -106.700644104248227 @@ 3 3 -106.652582875567205 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.5666 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.2984 % Double Excitation Contribution (+/-): 0.7435 % / 1.9581 % ||T1||/||T2|| : 6.0013 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 | 13 | | 0.869216 | | 1 3 | 2 1 | 14 | | 0.371736 | | 1 3 | 3 1 | 15 | | -0.224763 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 7 1 2 | 2 19 | (-) 434 | 0.045597 | | 3 1 1 1 | 3 7 1 2 | 3 19 | (-) 435 | -0.044371 | | 3 1 1 1 | 2 7 2 2 | 7 19 | (-) 439 | 0.049041 | | 3 1 1 1 | 3 7 2 2 | 8 19 | (-) 440 | -0.051483 | | 3 1 2 2 | 5 10 1 1 | 9 20 | (+) 1091 | -0.038345 | | 2 1 3 2 | 4 8 1 1 | 13 18 | (+) 1067 | 0.039780 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9780 Printed all single excitations greater than 0.197280 Printed all double excitations greater than 0.032873 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.7187 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9652 % Double Excitation Contribution (+/-): 0.9798 % / 2.0550 % ||T1||/||T2|| : 5.6525 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 6 | | 0.894226 | | 3 1 | 2 2 | 7 | | 0.381438 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 4 9 1 1 | 4 9 | (-) 196 | 0.047099 | | 3 1 1 1 | 5 9 1 1 | 5 9 | (-) 197 | -0.048901 | | 3 1 1 1 | 4 9 2 1 | 9 9 | (-) 201 | 0.046430 | | 3 1 1 1 | 5 9 2 1 | 10 9 | (+) 202 | 0.041088 | | 3 1 1 1 | 5 9 2 1 | 10 9 | (-) 202 | -0.049008 | | 3 2 2 1 | 1 3 1 2 | 5 8 | (+) 919 | 0.042989 | | 3 2 2 1 | 2 3 1 2 | 6 8 | (+) 920 | -0.042645 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9796 Printed all single excitations greater than 0.196942 Printed all double excitations greater than 0.034842 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.0265 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.5075 % Double Excitation Contribution (+/-): 0.6728 % / 1.8198 % ||T1||/||T2|| : 6.2546 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 | 13 | | -0.322752 | | 1 3 | 2 1 | 14 | | 0.861414 | | 1 3 | 3 1 | 15 | | 0.286568 | +-----------------------------------------------------------------------------+ | 4 1 2 1 | 2 8 1 2 | 12 20 | (-) 468 | 0.038078 | | 1 1 3 1 | 1 8 1 2 | 13 20 | (-) 469 | -0.042057 | | 1 1 3 1 | 5 8 1 2 | 17 20 | (-) 473 | 0.044258 | | 1 1 3 1 | 6 8 1 2 | 18 20 | (-) 474 | -0.048270 | | 2 1 3 2 | 5 8 1 1 | 14 18 | (+) 1068 | 0.033816 | | 2 1 3 2 | 1 10 1 1 | 10 20 | (+) 1092 | -0.034656 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9686 Printed all single excitations greater than 0.197492 Printed all double excitations greater than 0.031575 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= 0.368467 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.278089 7.567177 2 0.320397 8.718447 3 0.368486 10.027011 Converged root to diff. -0.000018 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 3 -106.652564416957659 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.5672 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.2984 % Double Excitation Contribution (+/-): 0.7435 % / 1.9581 % ||T1||/||T2|| : 6.0013 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 | 13 | | 0.869211 | | 1 3 | 2 1 | 14 | | 0.371747 | | 1 3 | 3 1 | 15 | | -0.224759 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 7 1 2 | 2 19 | (-) 434 | 0.045597 | | 3 1 1 1 | 3 7 1 2 | 3 19 | (-) 435 | -0.044371 | | 3 1 1 1 | 2 7 2 2 | 7 19 | (-) 439 | 0.049040 | | 3 1 1 1 | 3 7 2 2 | 8 19 | (-) 440 | -0.051483 | | 3 1 2 2 | 5 10 1 1 | 9 20 | (+) 1091 | -0.038345 | | 2 1 3 2 | 4 8 1 1 | 13 18 | (+) 1067 | 0.039780 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9780 Printed all single excitations greater than 0.197280 Printed all double excitations greater than 0.032873 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.7184 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9621 % Double Excitation Contribution (+/-): 0.9809 % / 2.0570 % ||T1||/||T2|| : 5.6496 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 6 | | 0.894204 | | 3 1 | 2 2 | 7 | | 0.381444 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 4 9 1 1 | 4 9 | (-) 196 | 0.047131 | | 3 1 1 1 | 5 9 1 1 | 5 9 | (-) 197 | -0.048921 | | 3 1 1 1 | 4 9 2 1 | 9 9 | (-) 201 | 0.046465 | | 3 1 1 1 | 5 9 2 1 | 10 9 | (+) 202 | 0.041110 | | 3 1 1 1 | 5 9 2 1 | 10 9 | (-) 202 | -0.049031 | | 3 2 2 1 | 1 3 1 2 | 5 8 | (+) 919 | 0.043019 | | 3 2 2 1 | 2 3 1 2 | 6 8 | (+) 920 | -0.042666 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9796 Printed all single excitations greater than 0.196939 Printed all double excitations greater than 0.034859 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.0270 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.5075 % Double Excitation Contribution (+/-): 0.6728 % / 1.8198 % ||T1||/||T2|| : 6.2546 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 | 13 | | -0.322767 | | 1 3 | 2 1 | 14 | | 0.861408 | | 1 3 | 3 1 | 15 | | 0.286572 | +-----------------------------------------------------------------------------+ | 4 1 2 1 | 2 8 1 2 | 12 20 | (-) 468 | 0.038078 | | 1 1 3 1 | 1 8 1 2 | 13 20 | (-) 469 | -0.042057 | | 1 1 3 1 | 5 8 1 2 | 17 20 | (-) 473 | 0.044257 | | 1 1 3 1 | 6 8 1 2 | 18 20 | (-) 474 | -0.048270 | | 2 1 3 2 | 5 8 1 1 | 14 18 | (+) 1068 | 0.033816 | | 2 1 3 2 | 1 10 1 1 | 10 20 | (+) 1092 | -0.034656 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9686 Printed all single excitations greater than 0.197492 Printed all double excitations greater than 0.031576 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= 0.320397 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.278083 7.567024 2 0.320473 8.720517 Converged root to diff. -0.000076 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -106.700577182384762 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.5670 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.3439 % Double Excitation Contribution (+/-): 0.7275 % / 1.9286 % ||T1||/||T2|| : 6.0538 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 | 13 | | 0.869398 | | 1 3 | 2 1 | 14 | | 0.371882 | | 1 3 | 3 1 | 15 | | -0.224770 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 7 1 2 | 2 19 | (-) 434 | 0.045073 | | 3 1 1 1 | 3 7 1 2 | 3 19 | (-) 435 | -0.044023 | | 3 1 1 1 | 2 7 2 2 | 7 19 | (-) 439 | 0.048567 | | 3 1 1 1 | 3 7 2 2 | 8 19 | (-) 440 | -0.051165 | | 3 1 2 2 | 5 10 1 1 | 9 20 | (+) 1091 | -0.037972 | | 2 1 3 2 | 4 8 1 1 | 13 18 | (+) 1067 | 0.039207 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9781 Printed all single excitations greater than 0.197326 Printed all double excitations greater than 0.032595 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.7205 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.0216 % Double Excitation Contribution (+/-): 0.9587 % / 2.0197 % ||T1||/||T2|| : 5.7074 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 6 | | 0.894511 | | 3 1 | 2 2 | 7 | | 0.381477 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 4 9 1 1 | 4 9 | (-) 196 | 0.046458 | | 3 1 1 1 | 5 9 1 1 | 5 9 | (-) 197 | -0.048476 | | 3 1 1 1 | 4 9 2 1 | 9 9 | (-) 201 | 0.045807 | | 3 1 1 1 | 5 9 2 1 | 10 9 | (+) 202 | 0.040675 | | 3 1 1 1 | 5 9 2 1 | 10 9 | (-) 202 | -0.048596 | | 3 2 2 1 | 1 3 1 2 | 5 8 | (+) 919 | 0.042308 | | 3 2 2 1 | 2 3 1 2 | 6 8 | (+) 920 | -0.042212 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9797 Printed all single excitations greater than 0.196999 Printed all double excitations greater than 0.034516 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.278083 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.278100 7.567477 Converged root to diff. -0.000017 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 1 -106.742950646479869 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.5675 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.3834 % Double Excitation Contribution (+/-): 0.7138 % / 1.9028 % ||T1||/||T2|| : 6.1006 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 | 13 | | 0.869492 | | 1 3 | 2 1 | 14 | | 0.372145 | | 1 3 | 3 1 | 15 | | -0.224732 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 7 1 2 | 2 19 | (-) 434 | 0.044609 | | 3 1 1 1 | 3 7 1 2 | 3 19 | (-) 435 | -0.043712 | | 3 1 1 1 | 2 7 2 2 | 7 19 | (-) 439 | 0.048147 | | 3 1 1 1 | 3 7 2 2 | 8 19 | (-) 440 | -0.050879 | | 3 1 2 2 | 5 10 1 1 | 9 20 | (+) 1091 | -0.037645 | | 2 1 3 2 | 4 8 1 1 | 13 18 | (+) 1067 | 0.038706 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9781 Printed all single excitations greater than 0.197366 Printed all double excitations greater than 0.032352 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1066 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= 0.456509 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3526179187 9.5952216638 2 0.3542693734 9.6401600327 3 0.4576174517 12.4524042982 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -106.668432383438955 @@ 4 2 -106.666780928718794 @@ 4 3 -106.563432850436939 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.5952 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.3854 % Double Excitation Contribution : 7.6146 % ||T1||/||T2|| : 3.4832 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 | 10 | | 0.626280 | | 2 3 | 2 1 | 11 | | 0.246952 | | 3 2 | 1 1 | 5 | | 0.626280 | | 3 2 | 2 1 | 6 | | 0.246952 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 4 12 1 1 | 8 12 | 738 | -0.070372 | | 3 1 2 1 | 5 12 1 1 | 9 12 | 739 | 0.074575 | | 2 1 3 1 | 4 12 1 1 | 13 12 | 743 | -0.063355 | | 2 1 3 1 | 5 12 1 1 | 14 12 | 744 | 0.064319 | | 2 1 3 1 | 1 12 1 2 | 10 24 | 908 | -0.063355 | | 2 1 3 1 | 2 12 1 2 | 11 24 | 909 | 0.064319 | | 4 2 1 2 | 1 1 1 1 | 1 25 | 913 | -0.070372 | | 4 2 1 2 | 2 1 1 1 | 2 25 | 914 | 0.074575 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9715 Printed all single excitations greater than 0.192235 Printed all double excitations greater than 0.055189 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.6402 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.6162 % Double Excitation Contribution : 7.3838 % ||T1||/||T2|| : 3.5416 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 | 10 | | 0.627694 | | 2 3 | 2 1 | 11 | | 0.245720 | | 3 2 | 1 1 | 5 | | -0.627693 | | 3 2 | 2 1 | 6 | | -0.245719 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 4 12 1 1 | 8 12 | 738 | 0.069369 | | 3 1 2 1 | 5 12 1 1 | 9 12 | 739 | -0.074109 | | 2 1 3 1 | 4 12 1 1 | 13 12 | 743 | 0.063444 | | 2 1 3 1 | 5 12 1 1 | 14 12 | 744 | -0.064414 | | 2 1 3 1 | 1 12 1 2 | 10 24 | 908 | -0.063444 | | 2 1 3 1 | 2 12 1 2 | 11 24 | 909 | 0.064414 | | 4 2 1 2 | 1 1 1 1 | 1 25 | 913 | -0.069369 | | 4 2 1 2 | 2 1 1 1 | 2 25 | 914 | 0.074109 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9725 Printed all single excitations greater than 0.192475 Printed all double excitations greater than 0.054346 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.4524 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.6386 % Double Excitation Contribution : 7.3614 % ||T1||/||T2|| : 3.5475 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 | 10 | | -0.253143 | | 2 3 | 2 1 | 11 | | 0.626191 | | 3 2 | 1 1 | 5 | | -0.253166 | | 3 2 | 2 1 | 6 | | 0.626251 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 3 1 2 | 1 15 | 773 | 0.071224 | | 3 1 2 1 | 1 3 1 2 | 5 15 | 777 | -0.067322 | | 3 1 2 1 | 2 3 1 2 | 6 15 | 778 | 0.060965 | | 2 1 3 1 | 5 2 1 2 | 14 14 | 772 | -0.071908 | | 4 2 1 2 | 2 3 1 1 | 2 27 | 942 | -0.067316 | | 4 2 1 2 | 1 3 2 1 | 3 27 | 943 | 0.060960 | | 3 2 2 2 | 3 3 1 1 | 7 27 | 947 | -0.071901 | | 3 2 2 2 | 4 3 1 1 | 8 27 | 948 | 0.071218 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9744 Printed all single excitations greater than 0.192498 Printed all double excitations greater than 0.054264 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= 0.457617 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.352618 9.595224 2 0.354270 9.640167 3 0.457618 12.452421 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 -106.563432243265353 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.5952 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.3854 % Double Excitation Contribution : 7.6146 % ||T1||/||T2|| : 3.4832 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 | 10 | | 0.626279 | | 2 3 | 2 1 | 11 | | 0.246954 | | 3 2 | 1 1 | 5 | | 0.626279 | | 3 2 | 2 1 | 6 | | 0.246954 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 4 12 1 1 | 8 12 | 738 | -0.070372 | | 3 1 2 1 | 5 12 1 1 | 9 12 | 739 | 0.074574 | | 2 1 3 1 | 4 12 1 1 | 13 12 | 743 | -0.063355 | | 2 1 3 1 | 5 12 1 1 | 14 12 | 744 | 0.064319 | | 2 1 3 1 | 1 12 1 2 | 10 24 | 908 | -0.063355 | | 2 1 3 1 | 2 12 1 2 | 11 24 | 909 | 0.064319 | | 4 2 1 2 | 1 1 1 1 | 1 25 | 913 | -0.070372 | | 4 2 1 2 | 2 1 1 1 | 2 25 | 914 | 0.074574 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9715 Printed all single excitations greater than 0.192235 Printed all double excitations greater than 0.055189 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.6402 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.6162 % Double Excitation Contribution : 7.3838 % ||T1||/||T2|| : 3.5416 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 | 10 | | 0.627694 | | 2 3 | 2 1 | 11 | | 0.245720 | | 3 2 | 1 1 | 5 | | -0.627693 | | 3 2 | 2 1 | 6 | | -0.245719 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 4 12 1 1 | 8 12 | 738 | 0.069369 | | 3 1 2 1 | 5 12 1 1 | 9 12 | 739 | -0.074109 | | 2 1 3 1 | 4 12 1 1 | 13 12 | 743 | 0.063444 | | 2 1 3 1 | 5 12 1 1 | 14 12 | 744 | -0.064414 | | 2 1 3 1 | 1 12 1 2 | 10 24 | 908 | -0.063444 | | 2 1 3 1 | 2 12 1 2 | 11 24 | 909 | 0.064414 | | 4 2 1 2 | 1 1 1 1 | 1 25 | 913 | -0.069369 | | 4 2 1 2 | 2 1 1 1 | 2 25 | 914 | 0.074109 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9725 Printed all single excitations greater than 0.192475 Printed all double excitations greater than 0.054346 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.4524 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.6386 % Double Excitation Contribution : 7.3614 % ||T1||/||T2|| : 3.5475 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 | 10 | | -0.253147 | | 2 3 | 2 1 | 11 | | 0.626190 | | 3 2 | 1 1 | 5 | | -0.253170 | | 3 2 | 2 1 | 6 | | 0.626250 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 3 1 2 | 1 15 | 773 | 0.071224 | | 3 1 2 1 | 1 3 1 2 | 5 15 | 777 | -0.067322 | | 3 1 2 1 | 2 3 1 2 | 6 15 | 778 | 0.060965 | | 2 1 3 1 | 5 2 1 2 | 14 14 | 772 | -0.071908 | | 4 2 1 2 | 2 3 1 1 | 2 27 | 942 | -0.067316 | | 4 2 1 2 | 1 3 2 1 | 3 27 | 943 | 0.060959 | | 3 2 2 2 | 3 3 1 1 | 7 27 | 947 | -0.071901 | | 3 2 2 2 | 4 3 1 1 | 8 27 | 948 | 0.071218 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9744 Printed all single excitations greater than 0.192498 Printed all double excitations greater than 0.054264 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= 0.354270 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.352673 9.596709 2 0.354313 9.641334 Converged root to diff. -0.000043 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -106.666737787931041 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.5967 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.6027 % Double Excitation Contribution : 7.3973 % ||T1||/||T2|| : 3.5381 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 | 10 | | 0.627131 | | 2 3 | 2 1 | 11 | | 0.246997 | | 3 2 | 1 1 | 5 | | 0.627131 | | 3 2 | 2 1 | 6 | | 0.246997 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 4 12 1 1 | 8 12 | 738 | -0.069028 | | 3 1 2 1 | 5 12 1 1 | 9 12 | 739 | 0.073673 | | 2 1 3 1 | 4 12 1 1 | 13 12 | 743 | -0.061850 | | 2 1 3 1 | 5 12 1 1 | 14 12 | 744 | 0.063329 | | 2 1 3 1 | 1 12 1 2 | 10 24 | 908 | -0.061850 | | 2 1 3 1 | 2 12 1 2 | 11 24 | 909 | 0.063329 | | 4 2 1 2 | 1 1 1 1 | 1 25 | 913 | -0.069028 | | 4 2 1 2 | 2 1 1 1 | 2 25 | 914 | 0.073673 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9719 Printed all single excitations greater than 0.192461 Printed all double excitations greater than 0.054396 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.6413 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.8388 % Double Excitation Contribution : 7.1612 % ||T1||/||T2|| : 3.6006 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 | 10 | | 0.628541 | | 2 3 | 2 1 | 11 | | 0.245804 | | 3 2 | 1 1 | 5 | | -0.628541 | | 3 2 | 2 1 | 6 | | -0.245804 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 4 12 1 1 | 8 12 | 738 | 0.067983 | | 3 1 2 1 | 5 12 1 1 | 9 12 | 739 | -0.073197 | | 2 1 3 1 | 4 12 1 1 | 13 12 | 743 | 0.061902 | | 2 1 3 1 | 5 12 1 1 | 14 12 | 744 | -0.063401 | | 2 1 3 1 | 1 12 1 2 | 10 24 | 908 | -0.061902 | | 2 1 3 1 | 2 12 1 2 | 11 24 | 909 | 0.063401 | | 4 2 1 2 | 1 1 1 1 | 1 25 | 913 | -0.067983 | | 4 2 1 2 | 2 1 1 1 | 2 25 | 914 | 0.073197 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9729 Printed all single excitations greater than 0.192706 Printed all double excitations greater than 0.053521 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.352673 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.352676 9.596802 Converged root to diff. -0.000003 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -106.668374314286481 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.5968 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.6067 % Double Excitation Contribution : 7.3933 % ||T1||/||T2|| : 3.5392 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 | 10 | | 0.627127 | | 2 3 | 2 1 | 11 | | 0.247037 | | 3 2 | 1 1 | 5 | | 0.627127 | | 3 2 | 2 1 | 6 | | 0.247037 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 4 12 1 1 | 8 12 | 738 | -0.069007 | | 3 1 2 1 | 5 12 1 1 | 9 12 | 739 | 0.073652 | | 2 1 3 1 | 4 12 1 1 | 13 12 | 743 | -0.061831 | | 2 1 3 1 | 5 12 1 1 | 14 12 | 744 | 0.063312 | | 2 1 3 1 | 1 12 1 2 | 10 24 | 908 | -0.061831 | | 2 1 3 1 | 2 12 1 2 | 11 24 | 909 | 0.063312 | | 4 2 1 2 | 1 1 1 1 | 1 25 | 913 | -0.069007 | | 4 2 1 2 | 2 1 1 1 | 2 25 | 914 | 0.073652 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9719 Printed all single excitations greater than 0.192465 Printed all double excitations greater than 0.054381 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 2118 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= 0.452286 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3493192580 9.5054605401 2 0.3537228270 9.6252877496 3 0.4539813355 12.3534605437 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -106.671731044138980 @@ 4 2 -106.667327475081706 @@ 4 3 -106.567068966620596 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.5055 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.6084 % Double Excitation Contribution (+/-): 0.5637 % / 1.8279 % ||T1||/||T2|| : 6.3885 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 | 10 | | 0.632461 | | 2 3 | 2 1 | 11 | | 0.272992 | | 3 2 | 1 1 | 5 | | 0.632461 | | 3 2 | 2 1 | 6 | | 0.272992 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 4 12 1 1 | 8 12 | (-) 738 | 0.034768 | | 3 1 2 1 | 5 12 1 1 | 9 12 | (-) 739 | -0.037223 | | 2 1 3 1 | 5 12 1 1 | 14 12 | (-) 744 | -0.031730 | | 2 1 3 1 | 2 12 1 2 | 11 24 | (-) 909 | -0.031730 | | 4 2 1 2 | 1 1 1 1 | 1 25 | (-) 913 | 0.034768 | | 4 2 1 2 | 2 1 1 1 | 2 25 | (-) 914 | -0.037223 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9779 Printed all single excitations greater than 0.197594 Printed all double excitations greater than 0.030930 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.6253 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.4761 % Double Excitation Contribution (+/-): 0.6006 % / 1.9234 % ||T1||/||T2|| : 6.2146 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 | 10 | | -0.642454 | | 2 3 | 2 1 | 11 | | -0.255004 | | 3 2 | 1 1 | 5 | | 0.642453 | | 3 2 | 2 1 | 6 | | 0.255004 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 4 12 1 1 | 8 12 | (-) 738 | 0.036059 | | 3 1 2 1 | 5 12 1 1 | 9 12 | (-) 739 | -0.038259 | | 2 1 3 1 | 5 12 1 1 | 14 12 | (-) 744 | -0.032380 | | 2 1 3 1 | 2 12 1 2 | 11 24 | (-) 909 | 0.032380 | | 4 2 1 2 | 1 1 1 1 | 1 25 | (-) 913 | -0.036059 | | 4 2 1 2 | 2 1 1 1 | 2 25 | (-) 914 | 0.038259 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9814 Printed all single excitations greater than 0.197460 Printed all double excitations greater than 0.031774 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.3535 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.5551 % Double Excitation Contribution (+/-): 0.6332 % / 1.8117 % ||T1||/||T2|| : 6.3168 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 | 10 | | -0.281728 | | 2 3 | 2 1 | 11 | | 0.629887 | | 3 2 | 1 1 | 5 | | -0.281728 | | 3 2 | 2 1 | 6 | | 0.629887 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 3 1 2 | 1 15 | (-) 773 | -0.035049 | | 2 1 3 1 | 5 2 1 2 | 14 14 | (-) 772 | 0.032552 | | 3 2 2 2 | 3 3 1 1 | 7 27 | (-) 947 | 0.032552 | | 3 2 2 2 | 4 3 1 1 | 8 27 | (-) 948 | -0.035049 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9782 Printed all single excitations greater than 0.197540 Printed all double excitations greater than 0.031272 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= 0.453981 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.349332 9.505797 2 0.353735 9.625626 3 0.453993 12.353780 Converged root to diff. -0.000012 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -106.567057216308569 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.5058 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.6084 % Double Excitation Contribution (+/-): 0.5637 % / 1.8279 % ||T1||/||T2|| : 6.3885 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 | 10 | | 0.632454 | | 2 3 | 2 1 | 11 | | 0.273008 | | 3 2 | 1 1 | 5 | | 0.632454 | | 3 2 | 2 1 | 6 | | 0.273008 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 4 12 1 1 | 8 12 | (-) 738 | 0.034768 | | 3 1 2 1 | 5 12 1 1 | 9 12 | (-) 739 | -0.037223 | | 2 1 3 1 | 5 12 1 1 | 14 12 | (-) 744 | -0.031730 | | 2 1 3 1 | 2 12 1 2 | 11 24 | (-) 909 | -0.031730 | | 4 2 1 2 | 1 1 1 1 | 1 25 | (-) 913 | 0.034768 | | 4 2 1 2 | 2 1 1 1 | 2 25 | (-) 914 | -0.037223 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9779 Printed all single excitations greater than 0.197594 Printed all double excitations greater than 0.030929 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.6256 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.4761 % Double Excitation Contribution (+/-): 0.6006 % / 1.9234 % ||T1||/||T2|| : 6.2146 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 | 10 | | -0.642454 | | 2 3 | 2 1 | 11 | | -0.255004 | | 3 2 | 1 1 | 5 | | 0.642453 | | 3 2 | 2 1 | 6 | | 0.255004 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 4 12 1 1 | 8 12 | (-) 738 | 0.036059 | | 3 1 2 1 | 5 12 1 1 | 9 12 | (-) 739 | -0.038259 | | 2 1 3 1 | 5 12 1 1 | 14 12 | (-) 744 | -0.032380 | | 2 1 3 1 | 2 12 1 2 | 11 24 | (-) 909 | 0.032380 | | 4 2 1 2 | 1 1 1 1 | 1 25 | (-) 913 | -0.036059 | | 4 2 1 2 | 2 1 1 1 | 2 25 | (-) 914 | 0.038259 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9814 Printed all single excitations greater than 0.197460 Printed all double excitations greater than 0.031774 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.3538 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.5551 % Double Excitation Contribution (+/-): 0.6332 % / 1.8117 % ||T1||/||T2|| : 6.3167 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 | 10 | | -0.281748 | | 2 3 | 2 1 | 11 | | 0.629879 | | 3 2 | 1 1 | 5 | | -0.281748 | | 3 2 | 2 1 | 6 | | 0.629878 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 3 1 2 | 1 15 | (-) 773 | -0.035048 | | 2 1 3 1 | 5 2 1 2 | 14 14 | (-) 772 | 0.032552 | | 3 2 2 2 | 3 3 1 1 | 7 27 | (-) 947 | 0.032552 | | 3 2 2 2 | 4 3 1 1 | 8 27 | (-) 948 | -0.035048 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9782 Printed all single excitations greater than 0.197540 Printed all double excitations greater than 0.031272 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= 0.353735 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.349313 9.505286 2 0.353755 9.626168 Converged root to diff. -0.000020 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -106.667295143194394 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.5053 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.6864 % Double Excitation Contribution (+/-): 0.5423 % / 1.7713 % ||T1||/||T2|| : 6.4979 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 | 10 | | 0.632762 | | 2 3 | 2 1 | 11 | | 0.273001 | | 3 2 | 1 1 | 5 | | 0.632762 | | 3 2 | 2 1 | 6 | | 0.273001 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 4 12 1 1 | 8 12 | (-) 738 | 0.034069 | | 3 1 2 1 | 5 12 1 1 | 9 12 | (-) 739 | -0.036756 | | 2 1 3 1 | 5 12 1 1 | 14 12 | (-) 744 | -0.031224 | | 2 1 3 1 | 2 12 1 2 | 11 24 | (-) 909 | -0.031224 | | 4 2 1 2 | 1 1 1 1 | 1 25 | (-) 913 | 0.034069 | | 4 2 1 2 | 2 1 1 1 | 2 25 | (-) 914 | -0.036756 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9782 Printed all single excitations greater than 0.197673 Printed all double excitations greater than 0.030421 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.6262 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.5572 % Double Excitation Contribution (+/-): 0.5774 % / 1.8655 % ||T1||/||T2|| : 6.3195 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 | 10 | | -0.642800 | | 2 3 | 2 1 | 11 | | -0.254931 | | 3 2 | 1 1 | 5 | | 0.642800 | | 3 2 | 2 1 | 6 | | 0.254931 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 4 12 1 1 | 8 12 | (-) 738 | 0.035359 | | 3 1 2 1 | 5 12 1 1 | 9 12 | (-) 739 | -0.037782 | | 2 1 3 1 | 5 12 1 1 | 14 12 | (-) 744 | -0.031868 | | 2 1 3 1 | 2 12 1 2 | 11 24 | (-) 909 | 0.031868 | | 4 2 1 2 | 1 1 1 1 | 1 25 | (-) 913 | -0.035359 | | 4 2 1 2 | 2 1 1 1 | 2 25 | (-) 914 | 0.037782 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9817 Printed all single excitations greater than 0.197542 Printed all double excitations greater than 0.031259 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.349313 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.349329 9.505716 Converged root to diff. -0.000016 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -106.671721669871076 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.5057 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.6900 % Double Excitation Contribution (+/-): 0.5413 % / 1.7687 % ||T1||/||T2|| : 6.5031 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 | 10 | | 0.632756 | | 2 3 | 2 1 | 11 | | 0.273042 | | 3 2 | 1 1 | 5 | | 0.632756 | | 3 2 | 2 1 | 6 | | 0.273042 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 4 12 1 1 | 8 12 | (-) 738 | 0.034041 | | 3 1 2 1 | 5 12 1 1 | 9 12 | (-) 739 | -0.036733 | | 2 1 3 1 | 5 12 1 1 | 14 12 | (-) 744 | -0.031199 | | 2 1 3 1 | 2 12 1 2 | 11 24 | (-) 909 | -0.031199 | | 4 2 1 2 | 1 1 1 1 | 1 25 | (-) 913 | 0.034041 | | 4 2 1 2 | 2 1 1 1 | 2 25 | (-) 914 | -0.036733 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9782 Printed all single excitations greater than 0.197677 Printed all double excitations greater than 0.030397 ******************************************************************************* ******************************************************************************* * * * * * SUMMARY OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* Total SCF energy: -106.8133825563 Total MP2 energy: -107.0173321523 Total CC2 energy: -107.0207108183 +=============================================================================+ | sym. | Exci. | CC2 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.2115242 | 5.75587 | 46424.195 | 92.49 | | ^1A1 | 2 | 0.3017241 | 8.21033 | 66220.793 | 92.83 | | ^1A1 | 3 | 0.3261569 | 8.87518 | 71583.163 | 93.54 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.2109024 | 5.73894 | 46287.716 | 97.01 | | ^3A1 | 2 | 0.2987420 | 8.12918 | 65566.285 | 97.17 | | ^3A1 | 3 | 0.3186964 | 8.67217 | 69945.774 | 97.83 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.2530431 | 6.88565 | 55536.538 | 92.91 | | ^1B1 | 2 | 0.2863268 | 7.79135 | 62841.470 | 92.53 | | ^1B1 | 3 | 0.3437148 | 9.35295 | 75436.669 | 93.33 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.2519967 | 6.85718 | 55306.878 | 97.55 | | ^3B1 | 2 | 0.2851014 | 7.75800 | 62572.526 | 97.10 | | ^3B1 | 3 | 0.3405643 | 9.26723 | 74745.233 | 97.60 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.2530431 | 6.88565 | 55536.538 | 92.91 | | ^1B2 | 2 | 0.2863268 | 7.79135 | 62841.470 | 92.53 | | ^1B2 | 3 | 0.3437148 | 9.35295 | 75436.669 | 93.33 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.2519967 | 6.85718 | 55306.878 | 97.55 | | ^3B2 | 2 | 0.2851014 | 7.75800 | 62572.526 | 97.10 | | ^3B2 | 3 | 0.3405643 | 9.26723 | 74745.233 | 97.60 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.3261576 | 8.87520 | 71583.324 | 93.06 | | ^1A2 | 2 | 0.3276096 | 8.91471 | 71901.991 | 93.32 | | ^1A2 | 3 | 0.4339773 | 11.80912 | 95247.005 | 93.47 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.3238569 | 8.81259 | 71078.371 | 97.67 | | ^3A2 | 2 | 0.3270943 | 8.90069 | 71788.893 | 97.53 | | ^3A2 | 3 | 0.4302789 | 11.70848 | 94435.298 | 97.78 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -106.8091866187 2 ^1A1 -106.7189866808 3 ^1A1 -106.6945539261 1 ^3A1 -106.8098084642 2 ^3A1 -106.7219688404 3 ^3A1 -106.7020144209 1 ^1B1 -106.7676677310 2 ^1B1 -106.7343840091 3 ^1B1 -106.6769960608 1 ^3B1 -106.7687141393 2 ^3B1 -106.7356094091 3 ^3B1 -106.6801464762 1 ^1B2 -106.7676677310 2 ^1B2 -106.7343840091 3 ^1B2 -106.6769960608 1 ^3B2 -106.7687141393 2 ^3B2 -106.7356094091 3 ^3B2 -106.6801464762 1 ^1A2 -106.6945531905 2 ^1A2 -106.6931012378 3 ^1A2 -106.5867335282 1 ^3A2 -106.6968539272 2 ^3A2 -106.6936165495 3 ^3A2 -106.5904319361 Total SCF energy: -106.8133825563 Total RSTAR energy: -107.0207108183 Total CCSD energy: -107.0177780348 +=============================================================================+ | sym. | Exci. | CCSD Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.2503074 | 6.81121 | 54936.132 | 95.45 | | ^1A1 | 2 | 0.3403919 | 9.26253 | 74707.385 | 95.63 | | ^1A1 | 3 | 0.3513273 | 9.56010 | 77107.425 | 95.62 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.2480971 | 6.75107 | 54451.026 | 98.36 | | ^3A1 | 2 | 0.3343938 | 9.09932 | 73390.960 | 98.49 | | ^3A1 | 3 | 0.3402460 | 9.25857 | 74675.370 | 98.71 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.2801500 | 7.62327 | 61485.817 | 95.32 | | ^1B1 | 2 | 0.3233235 | 8.79808 | 70961.311 | 95.50 | | ^1B1 | 3 | 0.3699541 | 10.06696 | 81195.538 | 95.58 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.2766577 | 7.52824 | 60719.348 | 98.52 | | ^3B1 | 2 | 0.3207960 | 8.72930 | 70406.591 | 98.46 | | ^3B1 | 3 | 0.3660085 | 9.95960 | 80329.582 | 98.57 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.2801500 | 7.62327 | 61485.817 | 95.32 | | ^1B2 | 2 | 0.3233235 | 8.79808 | 70961.311 | 95.50 | | ^1B2 | 3 | 0.3699541 | 10.06696 | 81195.538 | 95.58 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.2766577 | 7.52824 | 60719.348 | 98.52 | | ^3B2 | 2 | 0.3207960 | 8.72930 | 70406.591 | 98.46 | | ^3B2 | 3 | 0.3660085 | 9.95960 | 80329.582 | 98.57 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.3513275 | 9.56011 | 77107.467 | 95.34 | | ^1A2 | 2 | 0.3528289 | 9.60096 | 77436.992 | 95.61 | | ^1A2 | 3 | 0.4565086 | 12.42223 | 100192.051 | 95.39 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.3471809 | 9.44727 | 76197.390 | 98.64 | | ^3A2 | 2 | 0.3521395 | 9.58220 | 77285.695 | 98.55 | | ^3A2 | 3 | 0.4522863 | 12.30734 | 99265.375 | 98.60 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -106.7674705970 2 ^1A1 -106.6773861393 3 ^1A1 -106.6664507545 1 ^3A1 -106.7696809026 2 ^3A1 -106.6833842116 3 ^3A1 -106.6775320113 1 ^1B1 -106.7376280390 2 ^1B1 -106.6944545112 3 ^1B1 -106.6478239392 1 ^3B1 -106.7411203274 2 ^3B1 -106.6969819979 3 ^3B1 -106.6517695245 1 ^1B2 -106.7376280390 2 ^1B2 -106.6944545112 3 ^1B2 -106.6478239392 1 ^3B2 -106.7411203274 2 ^3B2 -106.6969819979 3 ^3B2 -106.6517695245 1 ^1A2 -106.6664505602 2 ^1A2 -106.6649491338 3 ^1A2 -106.5612694547 1 ^3A2 -106.6705971757 2 ^3A2 -106.6656384927 3 ^3A2 -106.5654917050 Total SCF energy: -106.8133825563 Total RSTAR energy: -107.0177780348 Total CC3 energy: -107.0210503021 +=============================================================================+ | sym. | Exci. | CC3 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.2480201 | 6.74897 | 54434.111 | 91.63 | | ^1A1 | 2 | 0.3398006 | 9.24645 | 74577.621 | 92.09 | | ^1A1 | 3 | 0.3526776 | 9.59685 | 77403.788 | 93.11 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.2464405 | 6.70599 | 54087.444 | 96.67 | | ^3A1 | 2 | 0.3352779 | 9.12338 | 73585.000 | 96.98 | | ^3A1 | 3 | 0.3429791 | 9.33294 | 75275.212 | 97.83 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.2804974 | 7.63272 | 61562.069 | 92.26 | | ^1B1 | 2 | 0.3224248 | 8.77362 | 70764.059 | 91.94 | | ^1B1 | 3 | 0.3720173 | 10.12311 | 81648.358 | 92.75 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.2780997 | 7.56748 | 61035.819 | 97.38 | | ^3B1 | 2 | 0.3204731 | 8.72052 | 70335.719 | 97.02 | | ^3B1 | 3 | 0.3684859 | 10.02701 | 80873.303 | 97.51 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.2804974 | 7.63272 | 61562.069 | 92.26 | | ^1B2 | 2 | 0.3224248 | 8.77362 | 70764.059 | 91.94 | | ^1B2 | 3 | 0.3720173 | 10.12311 | 81648.358 | 92.75 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.2780997 | 7.56748 | 61035.819 | 97.38 | | ^3B2 | 2 | 0.3204731 | 8.72052 | 70335.719 | 97.02 | | ^3B2 | 3 | 0.3684859 | 10.02701 | 80873.303 | 97.51 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.3526760 | 9.59680 | 77403.432 | 92.61 | | ^1A2 | 2 | 0.3543125 | 9.64133 | 77762.608 | 92.84 | | ^1A2 | 3 | 0.4576181 | 12.45242 | 100435.554 | 92.64 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.3493286 | 9.50572 | 76668.772 | 97.69 | | ^3A2 | 2 | 0.3537552 | 9.62617 | 77640.282 | 97.56 | | ^3A2 | 3 | 0.4539931 | 12.35378 | 99639.964 | 97.56 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -106.7730302400 2 ^1A1 -106.6812496576 3 ^1A1 -106.6683726910 1 ^3A1 -106.7746097700 2 ^3A1 -106.6857723699 3 ^3A1 -106.6780711963 1 ^1B1 -106.7405528737 2 ^1B1 -106.6986255206 3 ^1B1 -106.6490330084 1 ^3B1 -106.7429506465 2 ^3B1 -106.7005771824 3 ^3B1 -106.6525644170 1 ^1B2 -106.7405528737 2 ^1B2 -106.6986255206 3 ^1B2 -106.6490330084 1 ^3B2 -106.7429506465 2 ^3B2 -106.7005771824 3 ^3B2 -106.6525644170 1 ^1A2 -106.6683743143 2 ^1A2 -106.6667377879 3 ^1A2 -106.5634322433 1 ^3A2 -106.6717216699 2 ^3A2 -106.6672951432 3 ^3A2 -106.5670572163 1 a.u. = 27.21138 eV. 1 a.u. = 219474.62934 cm-1. ******************************************************************************* ******************************************************************************* * * * * * END OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* CPU and wall time for CC : 564.186 94.925 Date and time (Linux) : Wed Oct 9 16:46:35 2019 Host name : nazare079.cluster .-------------------------------------. | End of Coupled Cluster Section (CC) | `-------------------------------------' Total CPU time used in DALTON: 9 minutes 24 seconds Total wall time used in DALTON: 1 minute 35 seconds Date and time (Linux) : Wed Oct 9 16:46:35 2019 Host name : nazare079.cluster